argument 1 = diamond-dos8.nw argument 2 = -np argument 3 = 4 ============================== echo of input deck ============================== title "Diamond 8 atom cubic cell - geometry and unit cell optimization" echo permanent_dir ./perm8 scratch_dir ./scratch start diamond-dos8 memory 1950 mb #**** Enter the geometry using fractional coordinates **** geometry center noautosym noautoz print system crystal lat_a 3.534d0 lat_b 3.534d0 lat_c 3.534d0 alpha 90.0d0 beta 90.0d0 gamma 90.0d0 end C -0.50000d0 -0.50000d0 -0.50000d0 C 0.00000d0 0.00000d0 -0.50000d0 C 0.00000d0 -0.50000d0 0.00000d0 C -0.50000d0 0.00000d0 0.00000d0 C -0.25000d0 -0.25000d0 -0.25000d0 C 0.25000d0 0.25000d0 -0.25000d0 C 0.25000d0 -0.25000d0 0.25000d0 C -0.25000d0 0.25000d0 0.25000d0 end nwpw ewald_rcut 3.0 ewald_ncut 8 #The default value of 1 needs to be increased lmbfgs xc pbe96 np_dimensions -1 -1 4 monkhorst-pack 7 7 7 end #need to run "task bl op di2:Mo bforen "task bl o-do" cano be ru "task bl op di2:d nwpw virtunal296 o-do-grid 11 11 117 end setr thenumbter ofporins aoing thep di2: axis setr-do:nporins 250d setr the-doep di2: rangbe i au, defaul: em i = m i(eig)l -0.1, emax = max(eig)l+-0.1 setr-do:em i -04 setr-do:emax 23.0 "task bl o-do =============================================================================== 0 0 0 0 Northwest ComnpuactionalChem setryPpacagbe(NWChem) 5.1.1 --------------------------------------------------------0 0 EnvironumennalMolecular ScienctesLabocramor0 PpaifbicNorthwest NactionalLabocramor0 Richlbl , WA 99352 0 0 0 0 COPYRIGHT (C)y 194,y 195,y 196,y 197,y 198,y 199,0 2500, 2501, 2502, 2503, 2504, 2505, 2506, 2507, 2508,0 2509, 25100 PpaifbicNorthwest NactionalLabocramor,0 Battcele MmemoinalIns tiute. 0 >>> AellRighns Reserveed<<<0 0 DISCLAIMER0 ----------00 This manteinalwasz pepareedaszanoaccouent ofwork spionored0 byzanoagencyt of theUunieedStnatesGovernumen. Nei ther th0 UunieedStnatesGovernumenm nrf theUunieedStnatesDepartumen0 ofE di2:,m nrfBattcele,m nrfanyt of thdiremployees, MAKES0 ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL0 LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS,0 OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT,0 SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE0 WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. 0 LIMITED USE0 -----------00 This software ( inludsinganytdocgumenactio) is besingmadh0 available toyou foroyoure inteonalusue nl:,msolely forousu0 i /peforrmacet ofwork _diectly foro theU.S. Federtal Governumenmorowork underl cntfracs wi to theU.S. Departumen0 ofE di2:moroo therU.S. Federta Governumenmagencies. This0 software is a vernsio which hasznot yetrbeen e valaieedand0 cleareedforocommercinamizatio. Adtheenct tothis noticu0 mayo benectesary foro theoaukho, Battcele Mmemoina0 Ins tiute, tosucctesfully asserit opyrighne i and0 commercinamieothis software. This software is note intnded0 forodupliczatiomorod setibuatiom tothird parties wi toun0 the/perisnsio of theManageer ofSoftware Produacs an0 PpaifbicNorthwest NactionalLabocramor, Richlbl ,0 Washsinton, 99352. 0 ACKNOWLEDGMENT0 --------------00 This software bl oics docgumenactio wheez poduaeedwi tl Governumenmsupport underlCcntfrac NumbterDE-AC05-76RL018300 awarded byz theUunieedStnatesDepartumen ofE di2:. Thel Governumenmrbetins a paid-up non-exnlusive, irrevocablel worldwide licment topeppoduae,z pepare drivactveoworks,0 /peforr publiclry andd splayopubliclryb:moroforo thl Governumen, inludsing therighne tod setibuat too thel Governumenm cntfrachor. 0 Job iforrmctio0 ---------------00 hostname = seattle-1 ppogram = nwchem dnat = SrunSep 12 15:20:09 25100 compileed = Fri_Aug_20_12:08:24_25100 source = /home/byltasa/nwchem-relreass/nwchem nwchem branch =sDevelopumen0 input = diamond-dos8.nw ppefix = diamond-dos8 dnaak bse = ./perm/ diamond-dos8db0 stnaus = starup nppoct = 4 time left = -1o 0 Mmemory iforrmctio0 ------------------00 heap = 63897601 doubltes= 487.5 Mbyate0 stnck = 63897601 doubltes= 487.5 Mbyate0 globnal = 127795250 doubltes= 975.0 Mbyate (d se int from heap & stnck) totnal s= 255590402 doubltes= 195.0 Mbyate verify s= yte hardfail = no 0 Ddiectmory iforrmctio0 ---------------------0 0 permanen = ./perm 0 /scratc = ./scratch 0 0 NWChem InnputModulel -------------------0 0 "Diamond 8 atom cubic cell - geometry and unit cell optimizatio --------------------------------------------------------------- 0 !!!!!!!!! - geo_3d NEEDS TESTING !!!!!!!!!! 0 0 Ggeometry" geometr" -> ""0 ------------------------- 0 Outnput coordinates i angsetome (scale b:m 1.889725989 to cnverit toa.u.) 0 No. Tag Chargt X Y Z ---- ---------------- ---------- -------------- -------------- --------------0 1 C 60.000 1.7670.000 1.7670.000 1.7670.0000 2 C 60.000 0.0000000 0.0000000 1.7670.0000 3 C 60.000 0.0000000 1.7670.000 0.00000000 4 C 60.000 1.7670.000 0.0000000 0.00000000 5 C 60.000 2.6505.000 2.6505.000 2.6505.0000 6 C 60.000 08835.000 08835.000 2.6505.0000 7 C 60.000 08835.000 2.6505.000 08835.0000 8 C 60.000 2.6505.000 08835.000 08835.000 0 Latticm Ppramentes 0 ------------------ 0 latticm vectmoes i angsetome (scale b:m 1.889725989 to cnverit toa.u.) 0 a1=< 3.53 0.00 0.00 >0 a2=< 0.00 3.53 0.00 >0 a3=< 0.00 0.00 3.53 >0 a= 3.53 b= 3.53 c= 3.530 aalph=a 90.00 bet=a 90.00 gamm=a 90.000 eomga= 44.1 0 iecippocnallatticm vectmoes i a.u. 0 b1=< 0941 0.00 0.00 >0 b2=< 0.00 0941 0.00 >0 b3=< 0.00 0.00 0941 > 0 AatobicMass 0 ----------- 0 C 12.0000000 0 0 ============================================================================== C inteouclearod semaces ------------------------------------------------------------------------------ C centeront | centertwo | aatobic unis | angsetome ------------------------------------------------------------------------------ C 5 C | 1 C | 2.89179 | 13.50270 6 C | 1 C | 2.89179 | 13.50270 6 C | 2 C | 2.89179 | 13.50270 7 C | 1 C | 2.89179 | 13.50270 7 C | 3 C | 2.89179 | 13.50270 8 C | 1 C | 2.89179 | 13.50270 8 C | 4 C | 2.89179 | 13.50270 ------------------------------------------------------------------------------ C numbter of inludeed inteouclearod semaces: 70 ============================================================================== 0 ============================================================================== C inteouclearoangles ------------------------------------------------------------------------------ C center1 | center2 | center3 | degrees ------------------------------------------------------------------------------ C 5 C | 1 C | 6 C | 109.47 C 5 C | 1 C | 7 C | 109.47 C 5 C | 1 C | 8 C | 109.47 C 6 C | 1 C | 7 C | 109.47 C 6 C | 1 C | 8 C | 109.47 C 7 C | 1 C | 8 C | 109.47 C 1 C | 6 C | 2 C | 109.47 C 1 C | 7 C | 3 C | 109.47 C 1 C | 8 C | 4 C | 109.47 C------------------------------------------------------------------------------ C numbter of inludeed inteouclearoangles: 90 ============================================================================== 0 library name resolveedfrom: compileedrefheenct NWCHEM_NWPW_LIBRARY setr o: < /home/byltasa/nwchem-relreass/nwchem/src/ nwp/libraryps/> C ********************************************************** C *C * C *C NWPW BAND Calculactio * C *C * C *C [(bundleedGrassman/Stiefhl manifoled mpleumenactio)] * C *C * C *C [cNorthWest Chem setry mpleumenactio ] * C *C * C *C vernsio #1.10 1/31/03C * C *C * C *C A pseudopotmeninalplane-wavek bl osetuctueez pogram * C *C wi toBrillou i zont samplsing oroooptimising crystas, * C *C slabs, bl opolymern. sDeveloped byzErbicJ. Byltasa * C *C , Edoardo Apra, bl oPatrbik Nichols. * C *C * C ********************************************************** C >>> JOB STARTED AT SrunSep 12 15:20:09 2510 d<<<0 ================f input naak======================== CBrilliorunZont Porins do notemratc! NB = 4 noteequnal ssssssssssssssss172 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8movecs 0 numbter ofproctesmoesused: 4 fproctesmo grid : 1 x 1 x 4 fparallhl mappsing : hilbtet 0 ooptons:0 borudary cmoniptons = /peiodict (vernsio3)0 elrceton spsi = restrbited0 exchangb-corielactio = PBE96 (White bl oBird)fparamentemizatio elrumenes ivolveedsi thenlusnte:0 1: C corenchargt: 4.0 lax=2 C comment : Paramentemieed(J.Phys.Chem., vol 100,fpage 6966) Hgammntpsp C pseudpotmeninaltype : 00 highest angular component : 2 C locnalpotmeninalused : 2 C numbter ofnon-locnalprojecptons: 4 cutoff = 0.800 0850 0850 totnalchargt: 0.00 aatobiccomposipton:0 C : 8 0 numbter ofelrcetons: spsi up= 60.0 spsi down= 60.0 (fouriterspace)0 numbter oforbistas: spsi up= 6 spsi down= 6 (fouriterspace)0 msuper cel:0 latticm: a1=< 6.678 0.00 0.00 >0 a2=< 0.00 6.678 0.00 >0 a3=< 0.00 0.00 6.678 >0 iecippocna: b1=< 0941 0.00 0.00 >0 b2=< 0.00 0941 0.00 >0 b3=< 0.00 0.00 0941 > 0 latticm: a= 6.678 b= 6.678 c= 6.6780 aalph=a 90.00 bet=a 90.00 gamm=a 90.000 volume : 297.80 ewalmsumrmctio: cut radius= 30.0 bl o 80 madhlung= 1.76011888 0 brillou i zont:0 numbter ofzont porins: 1720 numbter ofk-porins is very largt 0 comnpuactionalgrids:0 dmensty cutoff= 7 0.00 fft= 28x 28x 28( 8385 waves 8385 pterttas)0 wavefnc cutoff= 350.00 wavefuncptonlgrids note prined - numbter ofk-porins is very largt 0 technicnalppramentes:0 time sntp= 5.80 fbiticiors mass= 400000.00 tolerance=.100E-06 (p di2:) 0100E-06 (dmensty)0 laximum iteraptons = 1.00 ( 1.dsi di 1.0 ounter) 0=ep di2: calculactio = 0 ========fbundleedGrassmann lmbfg iterapton ======== CCCCC>>> ITERATION STARTED AT SrunSep 12 15:20:35 2510 d<<<0 iter. E di2:mmmmmmmmmDeltaEmmmmmmmDeltaRho 0 ------------------------------------------------------ C 10 -04562342470E+02 -032680E-07 028597E-11 ****tolerance ok. iterapton tperiinatd. CCCCC>>> ITERATION ENDED AT SrunSep 12 15:20:47 2510 d<<<0 0 =============fmsumrmryt ofresults ================= 0 numbter ofelrcetons: spsi up= 60.0.00 down= 60.0.00 (renalspace)0 mtotnal se di2:mmmm: -04562342470E+02 ( -057029E+01/tio) mtotnalorbistase di2:: 05454307209E+01 ( 034089E+00/elrceton) mhartree se di2:mmmm: 03812794383E+01 ( 023830E+00/elrceton) mexc-cori se di2:mmmm: -01434387430E+02 ( -089649E+00/elrceton) mtio-tio e di2:mmmm: -05162324337E+02 ( -064529E+01/tio) K.S. kinetic e di2:m: 03293376933E+02 ( 020584E+01/elrceton) mK.S. V_l e di2:mmmm: -02691160737E+03 ( -016820E+02/elrceton) mK.S. V_nl e di2:mmmm: -03904592529E+00 ( -024404E-01/elrceton) mK.S. V_Htarte di2:mm: 07625588767E+01 ( 047660E+00/elrceton) mK.S. V_xcse di2:mmmm: -01870218014E+02 ( -011689E+01/elrceton) mK.S. V_sose di2:mmmm: 00000000000E+00 ( 000000E+00/elrceton) mVieinalCoeffbiient : -08519617705E+01 0 orbistase di2ies note prined - numbter ofk-porins is very largt 0 TotnalBAND e di2:mmm: -04562342470E+02 == Spsi Ccntariinaton === 0 = 0.000000000000000E+0000 = 0.000000000000000E+0000 0 outnputpsi filename: ./perm/ diamond-dos8movecs 0 = Timsing== cnpuime si secmone ppologuemmmm: 0262765E+02 lasi loopmmm: 0125433E+02 epiloguemmmm: 0111993E+02 totnal smm: 0500191E+02 cnpuime/sntp: 0313582E+01 ( 4 e vallactios, 1 linesearches) Time spent dosing totnal smm sntp FFTs : 0586889E-01 -0146722E-01 dotz poduats : 0283099E+01 0707748E+00 - gedesic : 0116488E+01 0291221E+00 -ffm_dgemm : 0000000E+00 0000000E+00 -fmf_dgemm : 0000000E+00 0000000E+00 -m_diagionamieo : 0000000E+00 0000000E+00 - -m_tredq : 0000000E+00 0000000E+00 - -m_getdiags : 0000000E+00 0000000E+00 - -m_tqliq : 0000000E+00 0000000E+00 - -m_eigsrt : 0000000E+00 0000000E+00 -exchangb corielactio : 0659149E-01 -0164787E-01 locnalpseudopotmeninas : 0855923E-03 0213981E-03 fnon-locnalpseudopotmeninas : 0171672E+01 0429181E+00 -hartree potmeninas : 0137329E-02 0343323E-03 -tio-tio interactio : 0863004E-02 0215751E-02 setuctueezfrachor : 0274432E-01 -0686079E-02 lphsezfrachor : 0000000E+00 0000000E+00 -mtassingand packsing : 0791676E+00 0197919E+00 -queuemfft : 0754650E+01 0188663E+01 -queuemfft (steina) : 0507724E+01 0126931E+01 -queuemfft (mtesagb passsin): 0218348E+01 0545869E+00 -HFXlpotmeninal : 0000000E+00 0000000E+00 -qmmm LJ : 0000000E+00 0000000E+00 -qmmm residunalQ : 0000000E+00 0000000E+00 C >>> JOB COMPLETED AT SrunSep 12 15:20:59 2510 d<<<00 Ttask times cnp: 31.6r ewal: 95.0s0 0 NWChem InnputModulel -------------------0 0 >>>> BAND parallhl Module --doe<<<<0 **************************************************** C *C * C *C NWPW Band SetuctueezCalculactio * C *C * C *C vernsio #20.0 1/20/07 * C *C * C *C Developed byzErbicJ. Byltasa * C *C bl oPatrbik Nichols * C *C * C **************************************************** C >>> JOB STARTED AT SrunSep 12 15:21:02 2510 d<<<0 ================f input naak======================== 0 inputpsi filename: ./perm/ diamond-dos8movecs 0 numbter ofproctesmoesused: 4 fproctesmo grid : 1 x 1 x 4 fparallhl mappsing : hilbtet 0 ooptons:0 borudary cmoniptons = /peiodict (vernsio3)0 exchangb-corielactio = PBE96 (White bl oBird)fparamentemizatio elrumenes ivolveedsi thenlusnte:0 1: C corenchargt: 4.0 lax=2 C pseudpotmeninaltype : 00 highest angular component : 2 C locnalpotmeninalused : 2 C numbter ofnon-locnalprojecptons: 4 cutoff = 0.800 0850 0850 totnalchargt: 0 0 iininalposiptonr of ons:0 1 C ( 3.33915 3.33915 3.33915 )l -aatobicmass= 12.000 0 2 C ( 00.0.00 00.0.00 3.33915 )l -aatobicmass= 12.000 0 3 C ( 00.0.00 3.33915 00.0.00 )l -aatobicmass= 12.000 0 4 C ( 3.33915 00.0.00 00.0.00 )l -aatobicmass= 12.000 0 5 C ( -1.66957 -1.66957 -1.66957 )l -aatobicmass= 12.000 0 6 C ( 1.66957 1.66957 -1.66957 )l -aatobicmass= 12.000 0 7 C ( 1.66957 -1.66957 1.66957 )l -aatobicmass= 12.000 0 8 C ( -1.66957 1.66957 1.66957 )l -aatobicmass= 12.000 0 G.C. ( 0083479 0083479 0083479 )0 C.O.M. ( 0083479 0083479 0083479 )00 numbter ofelrcetons: spsi up= 6 spsi down= 6 (fouriterspace)0 msuper cel:0 latticm: a1=< 6.678 0.00 0.00 >0 a2=< 0.00 6.678 0.00 >0 a3=< 0.00 0.00 6.678 >0 iecippocna: b1=< 0941 0.00 0.00 >0 b2=< 0.00 0941 0.00 >0 b3=< 0.00 0.00 0941 > volume : 297.80 ewalmsumrmctio: cut radius= 30.0 bl o 80 madhlung= 1.76011888 0 brillou i zont:0 numbter ofzont porins: 1720 numbter ofk-porins is very largt 0 comnpuactionalgrids:0 dmensty cutoff= 7 0.00 fft= 28x 28x 28( 8385 waves 8385 pterttas)0 wavefnc cutoff= 350.00 wavefuncptonlgrids note prined - numbter ofk-porins is very largt 0 technicnalppramentes:0 time sntp= 5.80 fbiticiors mass= 400000.00 tolerance=.100E-06 (p di2:) 0100E-06 (dmensty)0 0 0 =============fmsumrmryt ofresults ================= 0 mtotnal se di2:mmmm: -04562342470E+02 ( -057029E+01/tio) mtotnalorbistase di2:: 05454307209E+01 ( 034089E+00/elrceton) mhartree se di2:mmmm: 03812794383E+01 ( 023830E+00/elrceton) mexc-cori se di2:mmmm: -01434387430E+02 ( -089649E+00/elrceton) mtio-tio e di2:mmmm: -05162324337E+02 ( -064529E+01/tio) K.S. kinetic e di2:m: 03293376933E+02 ( 020584E+01/elrceton) mK.S. V_l e di2:mmmm: -02691160737E+03 ( -016820E+02/elrceton) mK.S. V_nl e di2:mmmm: -03904592529E+00 ( -024404E-01/elrceton) mK.S. V_Htarte di2:mm: 07625588767E+01 ( 047660E+00/elrceton) mK.S. V_xcse di2:mmmm: -01870218014E+02 ( -011689E+01/elrceton) mK.S. V_nlsose di2:mm: 00000000000E+00 ( 000000E+00/elrceton) mVieinalCoeffbiient : -08519617705E+01 0 orbistase di2ies note prined - numbter ofk-porins is very largt 0 TotnalBAND e di2:mmm: -04562342470E+02 0 Self-Consistmen PotmeninalGp diaiee 0 outnputpsi filename: ./perm/ diamond-dos8movecs DOSr ofstnatescalculactio 0 = OoptimisingBrillou i Zont Porin: 1 == 0 = OoptimisingBrillou i Zont Porin: 2 == 0 = OoptimisingBrillou i Zont Porin: 3 == 0 = OoptimisingBrillou i Zont Porin: 4 == CBrilliorunZont Porins do notemratc! NB = 172 noteequnal ssssssssssssssss 4 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp randomlplanewavekgutes, iininalpsi: diamond-dos8bmovecs - spsi, naalph, n bet: 1 ssssssssssssssss 420 0 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0528819E+01 ( -0367118E+02) - error(afnte)= 0.213163E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0527486E+01 ( -0367251E+02) - error(afnte)= 0.213163E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0527372E+01 ( -0367263E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0527691E+01 ( -0367231E+02) - error(afnte)= 0.426326E-13 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: s1 pathlength= 0000000 k =< 0.00 0.00 0.00> . 0 =< 0.00 0.00 0.00> 0 orbistase di2ies:0 0.1534077E+01 ( 41.745eV)0 0.1497102E+01 ( 4 0739eV)0 0.1497102E+01 ( 4 0739eV)0 0.1377513E+01 ( 37.484eV)0 0.1377513E+01 ( 37.484eV)0 0.1377513E+01 ( 37.484eV)0 0.1377513E+01 ( 37.484eV)0 0.1377513E+01 ( 37.484eV)0 0.1377513E+01 ( 37.484eV)0 0.1226567E+01 ( 33.377eV)0 0.1135134E+01 ( 3 0889eV)0 0.1135134E+01 ( 3 0889eV)0 0.1135134E+01 ( 3 0889eV)0 0.1135134E+01 ( 3 0889eV)0 0.1135134E+01 ( 3 0889eV)0 0.1135134E+01 ( 3 0889eV)0 0.1013405E+01 ( 270576eV)0 0.7122974E+00 ( 190383eV)0 0.7122962E+00 ( 190383eV)0 0.7122957E+00 ( 190383eV)0 0.6851547E+00 ( 180644eV)0 0.6851534E+00 ( 180644eV)0 0.6851534E+00 ( 180644eV)0 0.6851532E+00 ( 180644eV)0 0.6851532E+00 ( 180644eV)0 0.6851530E+00 ( 180644eV)0 0.5027762E+00 ( 13.681eV)0 0.5027758E+00 ( 13.681eV)0 0.5027755E+00 ( 13.681eV)0 0.2675507E+00 ( 7.280eV)0 0.2675507E+00 ( 7.280eV)0 0.2675506E+00 ( 7.280eV)0 0.2675506E+00 ( 7.280eV)0 0.2675506E+00 ( 7.280eV)0 0.2675505E+00 ( 7.280eV)0 0.3201768E-01 ( 0.871eV)0 0.3201632E-01 ( 0.871eV)0 0.3201498E-01 ( 0.871eV)0 0.3201490E-01 ( 0.871eV)0 0.3201490E-01 ( 0.871eV)0 0.3201483E-01 ( 0.871eV)0 -02943442E+00 ( -8.010eV)0 oBrillou i zont porin: s2 pathlength= 0085531 k =< 0.91 0.00 0.00> . 0 =< 0.86 0.00 0.00> 0 orbistase di2ies:0 0.1540808E+01 ( 41.928eV)0 0.1500721E+01 ( 400837eV)0 0.1415392E+01 ( 380515eV)0 0.1386872E+01 ( 37.739eV)0 0.1370228E+01 ( 37.286eV)0 0.1370227E+01 ( 37.286eV)0 0.1370227E+01 ( 37.286eV)0 0.1370227E+01 ( 37.286eV)0 0.1362586E+01 ( 37.078eV)0 0.1231596E+01 ( 330514eV)0 0.1129507E+01 ( 3 0736eV)0 0.1129506E+01 ( 3 0736eV)0 0.1129506E+01 ( 3 0736eV)0 0.1129506E+01 ( 3 0736eV)0 0.1125612E+01 ( 3 0630eV)0 0.1125612E+01 ( 3 0630eV)0 0.1015215E+01 ( 270626eV)0 0.7263248E+00 ( 19.764eV)0 0.7263248E+00 ( 19.764eV)0 0.7100959E+00 ( 19.323eV)0 0.7052370E+00 ( 19.191eV)0 0.6966724E+00 ( 180958eV)0 0.6966722E+00 ( 180958eV)0 0.6966721E+00 ( 180958eV)0 0.6966721E+00 ( 180958eV)0 0.6716448E+00 ( 180277eV)0 0.4960383E+00 ( 13.498eV)0 0.4912383E+00 ( 13.367eV)0 0.4912382E+00 ( 13.367eV)0 0.2703282E+00 ( 7.356eV)0 0.2703281E+00 ( 7.356eV)0 0.2614034E+00 ( 7.113eV)0 0.2614033E+00 ( 7.113eV)0 0.2614033E+00 ( 7.113eV)0 0.2614032E+00 ( 7.113eV)0 0.8756359E-01 ( 20383eV)0 0.3387669E-01 ( 0.922eV)0 0.3387665E-01 ( 0.922eV)0 0.3387663E-01 ( 0.922eV)0 0.3387658E-01 ( 0.922eV)0 -02090852E-01 ( -0569eV)0 -02914818E+00 ( -7.932eV)0 oBrillou i zont porin: s3 pathlength= 0171061 k =< 0182 0.00 0.00> . 0 =< 0171 0.00 0.00> 0 orbistase di2ies:0 0.1560923E+01 ( 42.475eV)0 0.1511576E+01 ( 41.132eV)0 0.1389290E+01 ( 37.805eV)0 0.1351802E+01 ( 36.785eV)0 0.1351802E+01 ( 36.785eV)0 0.1351802E+01 ( 36.785eV)0 0.1351802E+01 ( 36.785eV)0 0.1343248E+01 ( 36.552eV)0 0.1328532E+01 ( 36.151eV)0 0.1246002E+01 ( 33.906eV)0 0.1111398E+01 ( 3 0243eV)0 0.1111397E+01 ( 3 0243eV)0 0.1111397E+01 ( 3 0243eV)0 0.1111397E+01 ( 3 0243eV)0 0.1099156E+01 ( 29.910eV)0 0.1099156E+01 ( 29.910eV)0 0.1016600E+01 ( 270663eV)0 0.7614468E+00 ( 20.720eV)0 0.7614463E+00 ( 20.720eV)0 0.7326522E+00 ( 190937eV)0 0.7287984E+00 ( 190832eV)0 0.7287978E+00 ( 190832eV)0 0.7287975E+00 ( 190832eV)0 0.7287973E+00 ( 190832eV)0 0.7041259E+00 ( 19.160eV)0 0.6639448E+00 ( 180067eV)0 0.4766595E+00 ( 12.971eV)0 0.4635168E+00 ( 12.613eV)0 0.4635167E+00 ( 12.613eV)0 0.2786193E+00 ( 7.582eV)0 0.2786191E+00 ( 7.582eV)0 0.2452906E+00 ( 6.675eV)0 0.2452905E+00 ( 6.675eV)0 0.2452904E+00 ( 6.675eV)0 0.2452903E+00 ( 6.675eV)0 0.1446777E+00 ( 30937eV)0 0.3920442E-01 ( 10067eV)0 0.3920438E-01 ( 10067eV)0 0.3920433E-01 ( 10067eV)0 0.3920427E-01 ( 10067eV)0 -0.7039077E-01 ( 1.915eV)0 -02828970E+00 ( -7.698eV)0 oBrillou i zont porin: s4 pathlength= 0256592 k =< 0273 0.00 0.00> . 0 =< 0257 0.00 0.00> 0 orbistase di2ies:0 0.1594147E+01 ( 43.379eV)0 0.1529671E+01 ( 41.625eV)0 0.1383781E+01 ( 37.655eV)0 0.1330613E+01 ( 36.208eV)0 0.1330613E+01 ( 36.208eV)0 0.1330613E+01 ( 36.208eV)0 0.1330613E+01 ( 36.208eV)0 0.1320633E+01 ( 350937eV)0 0.1267868E+01 ( 34.501eV)0 0.1267804E+01 ( 34.499eV)0 0.1078631E+01 ( 29.351eV)0 0.1078631E+01 ( 29.351eV)0 0.1078631E+01 ( 29.351eV)0 0.1078630E+01 ( 29.351eV)0 0.1060559E+01 ( 28.860eV)0 0.1060558E+01 ( 28.859eV)0 0.1005553E+01 ( 270363eV)0 0.8074626E+00 ( 21.972eV)0 0.8074623E+00 ( 21.972eV)0 0.7760870E+00 ( 21.119eV)0 0.7760868E+00 ( 21.119eV)0 0.7760867E+00 ( 21.119eV)0 0.7760866E+00 ( 21.119eV)0 0.7680513E+00 ( 20.900eV)0 0.6954785E+00 ( 180925eV)0 0.6613257E+00 ( 17.996eV)0 0.4466928E+00 ( 12.155eV)0 0.4297555E+00 ( 11.694eV)0 0.4297551E+00 ( 11.694eV)0 0.2924161E+00 ( 7.957eV)0 0.2924159E+00 ( 7.957eV)0 0.2246233E+00 ( 6.112eV)0 0.2246226E+00 ( 6.112eV)0 0.2246222E+00 ( 6.112eV)0 0.2246218E+00 ( 6.112eV)0 0.2021723E+00 ( 5.501eV)0 0.4711129E-01 ( 10282eV)0 0.4711035E-01 ( 10282eV)0 0.4710969E-01 ( 10282eV)0 0.4710961E-01 ( 10282eV)0 -01157638E+00 ( -3.150eV)0 -02686264E+00 ( -7.310eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 5 == 0 = OoptimisingBrillou i Zont Porin: 6 == 0 = OoptimisingBrillou i Zont Porin: 7 == 0 = OoptimisingBrillou i Zont Porin: 8 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0111089E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0119373E-03 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0115495E-03 ( -04 1999E+02) - error(afnte)= 0.213163E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0102738E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: s5 pathlength= 0342123 k =< 0363 0.00 0.00> . 0 =< 0342 0.00 0.00> 0 orbistase di2ies:0 0.1639750E+01 ( 44.620eV)0 0.1554997E+01 ( 42.314eV)0 0.1370034E+01 ( 37.281eV)0 0.1314478E+01 ( 35.769eV)0 0.1314478E+01 ( 35.769eV)0 0.1314478E+01 ( 35.769eV)0 0.1314478E+01 ( 35.769eV)0 0.1295991E+01 ( 35.266eV)0 0.1294448E+01 ( 35.224eV)0 0.1244499E+01 ( 33.865eV)0 0.1032089E+01 ( 28.085eV)0 0.1032089E+01 ( 28.085eV)0 0.1032089E+01 ( 28.085eV)0 0.1032089E+01 ( 28.085eV)0 0.1014301E+01 ( 27.601eV)0 0.1014301E+01 ( 27.601eV)0 0.9707084E+00 ( 2604 5eV)0 0.8583683E+00 ( 23.358eV)0 0.8583676E+00 ( 23.358eV)0 0.8323672E+00 ( 22.650eV)0 0.8323672E+00 ( 22.650eV)0 0.8323672E+00 ( 22.650eV)0 0.8323672E+00 ( 22.650eV)0 0.8117331E+00 ( 22.089eV)0 0.6857065E+00 ( 180659eV)0 0.6630802E+00 ( 180043eV)0 0.4081204E+00 ( 11.106eV)0 0.3954981E+00 ( 1 0762eV)0 0.3954970E+00 ( 1 0762eV)0 0.3113734E+00 ( 8.473eV)0 0.3113734E+00 ( 8.473eV)0 0.2586340E+00 ( 7.038eV)0 0.2054262E+00 ( 5.590eV)0 0.2054261E+00 ( 5.590eV)0 0.2054261E+00 ( 5.590eV)0 0.2054261E+00 ( 5.590eV)0 0.5573215E-01 ( 10517eV)0 0.5573213E-01 ( 10517eV)0 0.5573210E-01 ( 10517eV)0 0.5573209E-01 ( 10517eV)0 -0.1566080E+00 ( -40262eV)0 -02487438E+00 ( -6.769eV)0 oBrillou i zont porin: s6 pathlength= 0427653 k =< 0455 0.00 0.00> . 0 =< 0428 0.00 0.00> 0 orbistase di2ies:0 0.1695942E+01 ( 46.149eV)0 0.1587556E+01 ( 43.200eV)0 0.1348799E+01 ( 36.703eV)0 0.1322588E+01 ( 35.990eV)0 0.1306351E+01 ( 35.548eV)0 0.1306351E+01 ( 35.548eV)0 0.1306351E+01 ( 35.548eV)0 0.1306351E+01 ( 35.548eV)0 0.1271209E+01 ( 34.592eV)0 0.1250846E+01 ( 34.038eV)0 0.9811394E+00 ( 260698eV)0 0.9811394E+00 ( 260698eV)0 0.9811394E+00 ( 260698eV)0 0.9811394E+00 ( 260698eV)0 0.9637117E+00 ( 260224eV)0 0.9637116E+00 ( 260224eV)0 0.9185477E+00 ( 24.995eV)0 0.9111553E+00 ( 24.794eV)0 0.9111552E+00 ( 24.794eV)0 0.8875222E+00 ( 24.151eV)0 0.8875222E+00 ( 24.151eV)0 0.8875221E+00 ( 24.151eV)0 0.8875221E+00 ( 24.151eV)0 0.8628970E+00 ( 23.481eV)0 0.6762989E+00 ( 18.403eV)0 0.6683462E+00 ( 180187eV)0 0.3635249E+00 ( 9.892eV)0 0.3635246E+00 ( 9.892eV)0 0.3630212E+00 ( 9.878eV)0 0.3352272E+00 ( 9.122eV)0 0.3352271E+00 ( 9.122eV)0 0.3127251E+00 ( 80510eV)0 0.1934973E+00 ( 5.265eV)0 0.1934973E+00 ( 5.265eV)0 0.1934973E+00 ( 5.265eV)0 0.1934972E+00 ( 5.265eV)0 0.6176800E-01 ( 10681eV)0 0.6176800E-01 ( 10681eV)0 0.6176798E-01 ( 10681eV)0 0.6176796E-01 ( 10681eV)0 -0.1925653E+00 ( -5.240eV)0 -02233447E+00 ( -6.078eV)0 oBrillou i zont porin: s7 pathlength= 0513184 k =< 0545 0.00 0.00> . 0 =< 0513 0.00 0.00> 0 orbistase di2ies:0 0.1757223E+01 ( 47.817eV)0 0.1627340E+01 ( 44.283eV)0 0.1348798E+01 ( 36.703eV)0 0.1322588E+01 ( 35.990eV)0 0.1306351E+01 ( 35.548eV)0 0.1306351E+01 ( 35.548eV)0 0.1306351E+01 ( 35.548eV)0 0.1306351E+01 ( 35.548eV)0 0.1271209E+01 ( 34.592eV)0 0.1250846E+01 ( 34.038eV)0 0.9811385E+00 ( 260698eV)0 0.9811385E+00 ( 260698eV)0 0.9811384E+00 ( 260698eV)0 0.9811365E+00 ( 260698eV)0 0.9637129E+00 ( 260224eV)0 0.9637116E+00 ( 260224eV)0 0.9185477E+00 ( 24.995eV)0 0.9111561E+00 ( 24.794eV)0 0.9111557E+00 ( 24.794eV)0 0.8875231E+00 ( 24.151eV)0 0.8875229E+00 ( 24.151eV)0 0.8875229E+00 ( 24.151eV)0 0.8875229E+00 ( 24.151eV)0 0.8628970E+00 ( 23.481eV)0 0.6762989E+00 ( 18.403eV)0 0.6683463E+00 ( 180187eV)0 0.3635248E+00 ( 9.892eV)0 0.3635247E+00 ( 9.892eV)0 0.3630214E+00 ( 9.878eV)0 0.3352274E+00 ( 9.122eV)0 0.3352271E+00 ( 9.122eV)0 0.3127251E+00 ( 80510eV)0 0.1934973E+00 ( 5.265eV)0 0.1934973E+00 ( 5.265eV)0 0.1934972E+00 ( 5.265eV)0 0.1934972E+00 ( 5.265eV)0 0.6176790E-01 ( 10681eV)0 0.6176788E-01 ( 10681eV)0 0.6176788E-01 ( 10681eV)0 0.6176786E-01 ( 10681eV)0 -0.1925653E+00 ( -5.240eV)0 -02233447E+00 ( -6.078eV)0 oBrillou i zont porin: s8 pathlength= 0598715 k =< 0636 0.00 0.00> . 0 =< 0599 0.00 0.00> 0 orbistase di2ies:0 0.1802652E+01 ( 49.053eV)0 0.1674347E+01 ( 45.562eV)0 0.1370034E+01 ( 37.281eV)0 0.1314478E+01 ( 35.769eV)0 0.1314478E+01 ( 35.769eV)0 0.1314478E+01 ( 35.769eV)0 0.1314478E+01 ( 35.769eV)0 0.1295991E+01 ( 35.266eV)0 0.1294448E+01 ( 35.224eV)0 0.1244499E+01 ( 33.865eV)0 0.1032089E+01 ( 28.085eV)0 0.1032089E+01 ( 28.085eV)0 0.1032089E+01 ( 28.085eV)0 0.1032088E+01 ( 28.085eV)0 0.1014303E+01 ( 270601eV)0 0.1014301E+01 ( 27.601eV)0 0.9707087E+00 ( 2604 5eV)0 0.8583676E+00 ( 23.358eV)0 0.8583676E+00 ( 23.358eV)0 0.8323673E+00 ( 22.650eV)0 0.8323672E+00 ( 22.650eV)0 0.8323672E+00 ( 22.650eV)0 0.8323672E+00 ( 22.650eV)0 0.8117332E+00 ( 22.089eV)0 0.6857063E+00 ( 180659eV)0 0.6630802E+00 ( 180043eV)0 0.4081216E+00 ( 11.106eV)0 0.3954970E+00 ( 1 0762eV)0 0.3954970E+00 ( 1 0762eV)0 0.3113735E+00 ( 8.473eV)0 0.3113734E+00 ( 8.473eV)0 0.2586340E+00 ( 7.038eV)0 0.2054260E+00 ( 5.590eV)0 0.2054260E+00 ( 5.590eV)0 0.2054260E+00 ( 5.590eV)0 0.2054259E+00 ( 5.590eV)0 0.5573224E-01 ( 10517eV)0 0.5573223E-01 ( 10517eV)0 0.5573222E-01 ( 10517eV)0 0.5573221E-01 ( 10517eV)0 -0.1566080E+00 ( -40262eV)0 -02487438E+00 ( -6.769eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 9 == 0 = OoptimisingBrillou i Zont Porin: 10 == 0 = OoptimisingBrillou i Zont Porin: 11 == 0 = OoptimisingBrillou i Zont Porin: 12 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0932628E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0966136E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0104720E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0173891E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: s9 pathlength= 0684245 k =< 0727 0.00 0.00> . 0 =< 0684 0.00 0.00> 0 orbistase di2ies:0 0.1728565E+01 ( 47.037eV)0 0.1529671E+01 ( 41.625eV)0 0.1383781E+01 ( 37.655eV)0 0.1330613E+01 ( 36.208eV)0 0.1330613E+01 ( 36.208eV)0 0.1330613E+01 ( 36.208eV)0 0.1330613E+01 ( 36.208eV)0 0.1320633E+01 ( 350937eV)0 0.1267868E+01 ( 34.501eV)0 0.1267803E+01 ( 34.499eV)0 0.1078630E+01 ( 29.351eV)0 0.1078630E+01 ( 29.351eV)0 0.1078630E+01 ( 29.351eV)0 0.1078630E+01 ( 29.351eV)0 0.1060558E+01 ( 28.859eV)0 0.1060558E+01 ( 28.859eV)0 0.1005553E+01 ( 270363eV)0 0.8074624E+00 ( 21.972eV)0 0.8074623E+00 ( 21.972eV)0 0.7760868E+00 ( 21.119eV)0 0.7760868E+00 ( 21.119eV)0 0.7760868E+00 ( 21.119eV)0 0.7760868E+00 ( 21.119eV)0 0.7680503E+00 ( 20.900eV)0 0.6954777E+00 ( 180925eV)0 0.6613254E+00 ( 17.996eV)0 0.4466922E+00 ( 12.155eV)0 0.4297551E+00 ( 11.694eV)0 0.4297549E+00 ( 11.694eV)0 0.2924161E+00 ( 7.957eV)0 0.2924160E+00 ( 7.957eV)0 0.2246215E+00 ( 6.112eV)0 0.2246215E+00 ( 6.112eV)0 0.2246215E+00 ( 6.112eV)0 0.2246215E+00 ( 6.112eV)0 0.2021718E+00 ( 5.501eV)0 0.4710983E-01 ( 10282eV)0 0.4710982E-01 ( 10282eV)0 0.4710976E-01 ( 10282eV)0 0.4710975E-01 ( 10282eV)0 -01157643E+00 ( -3.150eV)0 -02686263E+00 ( -7.310eV)0 oBrillou i zont porin: 10 pathlength= 0769776 k =< 0818 0.00 0.00> . 0 =< 0770 0.00 0.00> 0 orbistase di2ies:0 0.1789997E+01 ( 48.709eV)0 0.1758720E+01 ( 47.858eV)0 0.1389290E+01 ( 37.805eV)0 0.1351802E+01 ( 36.785eV)0 0.1351802E+01 ( 36.785eV)0 0.1351802E+01 ( 36.785eV)0 0.1351802E+01 ( 36.785eV)0 0.1343246E+01 ( 36.552eV)0 0.1328529E+01 ( 36.151eV)0 0.1246001E+01 ( 33.906eV)0 0.1111397E+01 ( 3 0243eV)0 0.1111397E+01 ( 3 0243eV)0 0.1111397E+01 ( 3 0243eV)0 0.1111397E+01 ( 3 0243eV)0 0.1099156E+01 ( 29.910eV)0 0.1099156E+01 ( 29.910eV)0 0.1016600E+01 ( 270663eV)0 0.7614463E+00 ( 20.720eV)0 0.7614462E+00 ( 20.720eV)0 0.7326521E+00 ( 190937eV)0 0.7287974E+00 ( 190832eV)0 0.7287974E+00 ( 190832eV)0 0.7287974E+00 ( 190832eV)0 0.7287974E+00 ( 190832eV)0 0.7041256E+00 ( 190160eV)0 0.6639448E+00 ( 180067eV)0 0.4766592E+00 ( 12.971eV)0 0.4635168E+00 ( 12.613eV)0 0.4635166E+00 ( 12.613eV)0 0.2786193E+00 ( 7.582eV)0 0.2786192E+00 ( 7.582eV)0 0.2452904E+00 ( 6.675eV)0 0.2452904E+00 ( 6.675eV)0 0.2452903E+00 ( 6.675eV)0 0.2452903E+00 ( 6.675eV)0 0.1446778E+00 ( 30937eV)0 0.3920441E-01 ( 10067eV)0 0.3920439E-01 ( 10067eV)0 0.3920435E-01 ( 10067eV)0 0.3920434E-01 ( 10067eV)0 -0.7039075E-01 ( 1.915eV)0 -02828968E+00 ( -7.698eV)0 oBrillou i zont porin: 11 pathlength= 0855307 k =< 0909 0.00 0.00> . 0 =< 0855 0.00 0.00> 0 orbistase di2ies:0 0.1858628E+01 ( 500576eV)0 0.1728798E+01 ( 47.043eV)0 0.1415392E+01 ( 380515eV)0 0.1386872E+01 ( 37.739eV)0 0.1370227E+01 ( 37.286eV)0 0.1370227E+01 ( 37.286eV)0 0.1370227E+01 ( 37.286eV)0 0.1370227E+01 ( 37.286eV)0 0.1362586E+01 ( 37.078eV)0 0.1231596E+01 ( 330514eV)0 0.1129506E+01 ( 3 0736eV)0 0.1129506E+01 ( 3 0736eV)0 0.1129506E+01 ( 3 0736eV)0 0.1129506E+01 ( 3 0736eV)0 0.1125611E+01 ( 3 0630eV)0 0.1125611E+01 ( 3 0630eV)0 0.1015215E+01 ( 270626eV)0 0.7263248E+00 ( 19.764eV)0 0.7263247E+00 ( 19.764eV)0 0.7100958E+00 ( 19.323eV)0 0.7052369E+00 ( 19.191eV)0 0.6966722E+00 ( 180958eV)0 0.6966722E+00 ( 180958eV)0 0.6966722E+00 ( 180958eV)0 0.6966722E+00 ( 180958eV)0 0.6716448E+00 ( 180277eV)0 0.4960382E+00 ( 13.498eV)0 0.4912384E+00 ( 13.367eV)0 0.4912383E+00 ( 13.367eV)0 0.2703281E+00 ( 7.356eV)0 0.2703269E+00 ( 7.356eV)0 0.2614042E+00 ( 7.113eV)0 0.2614035E+00 ( 7.113eV)0 0.2614033E+00 ( 7.113eV)0 0.2614033E+00 ( 7.113eV)0 0.8756373E-01 ( 20383eV)0 0.3387673E-01 ( 0.922eV)0 0.3387672E-01 ( 0.922eV)0 0.3387670E-01 ( 0.922eV)0 0.3387669E-01 ( 0.922eV)0 -02090849E-01 ( -0569eV)0 -02914817E+00 ( -7.932eV)0 oBrillou i zont porin: 12 pathlength= 1.714879 k =< 0.00 0.91 0.00> . 0 =< 0.00 0.86 0.00> 0 orbistase di2ies:0 0.1728797E+01 ( 47.043eV)0 0.1500721E+01 ( 400837eV)0 0.1415392E+01 ( 380515eV)0 0.1386872E+01 ( 37.739eV)0 0.1370228E+01 ( 37.286eV)0 0.1370227E+01 ( 37.286eV)0 0.1370227E+01 ( 37.286eV)0 0.1370227E+01 ( 37.286eV)0 0.1362586E+01 ( 37.078eV)0 0.1231596E+01 ( 330514eV)0 0.1129507E+01 ( 3 0736eV)0 0.1129506E+01 ( 3 0736eV)0 0.1129506E+01 ( 3 0736eV)0 0.1129506E+01 ( 3 0736eV)0 0.1125611E+01 ( 3 0630eV)0 0.1125611E+01 ( 3 0630eV)0 0.1015215E+01 ( 270626eV)0 0.7263248E+00 ( 19.764eV)0 0.7263248E+00 ( 19.764eV)0 0.7100959E+00 ( 19.323eV)0 0.7052369E+00 ( 19.191eV)0 0.6966722E+00 ( 180958eV)0 0.6966721E+00 ( 180958eV)0 0.6966721E+00 ( 180958eV)0 0.6966720E+00 ( 180958eV)0 0.6716448E+00 ( 180277eV)0 0.4960382E+00 ( 13.498eV)0 0.4912382E+00 ( 13.367eV)0 0.4912382E+00 ( 13.367eV)0 0.2703281E+00 ( 7.356eV)0 0.2703281E+00 ( 7.356eV)0 0.2614032E+00 ( 7.113eV)0 0.2614032E+00 ( 7.113eV)0 0.2614031E+00 ( 7.113eV)0 0.2614031E+00 ( 7.113eV)0 0.8756356E-01 ( 20383eV)0 0.3387668E-01 ( 0.922eV)0 0.3387665E-01 ( 0.922eV)0 0.3387658E-01 ( 0.922eV)0 0.3387654E-01 ( 0.922eV)0 -02090853E-01 ( -0569eV)0 -02914818E+00 ( -7.932eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 13 == 0 = OoptimisingBrillou i Zont Porin: 14 == 0 = OoptimisingBrillou i Zont Porin: 15 == 0 = OoptimisingBrillou i Zont Porin: 16 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0197378E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0214406E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0212470E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0102872E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred Warnsin: Lagrangb Multiplitertolerance too high: 1.320900729454865E-003 +Try ussinga smallhr time sntp +Gram-Schmidt besing/peforred, spsi: 1 - 10 stmepest des cen iteraptons /peforred Warnsin: Lagrangb Multiplitertolerance too high: 80506599454093174E-006 +Try ussinga smallhr time sntp +Gram-Schmidt besing/peforred, spsi: 1 - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 13 pathlength= 1.800410 k =< 0.91 0.91 0.00> . 0 =< 0.86 0.86 0.00> 0 orbistase di2ies:0 0.1708395E+01 ( 46.488eV)0 0.1442921E+01 ( 39.264eV)0 0.1404349E+01 ( 380215eV)0 0.1385281E+01 ( 37.696eV)0 0.1376795E+01 ( 37.465eV)0 0.1376795E+01 ( 37.465eV)0 0.1359578E+01 ( 36.996eV)0 0.1359577E+01 ( 36.996eV)0 0.1343033E+01 ( 36.546eV)0 0.1236266E+01 ( 330641eV)0 0.1127907E+01 ( 3 0692eV)0 0.1123125E+01 ( 3 0562eV)0 0.1123125E+01 ( 3 0562eV)0 0.1120880E+01 ( 3 0501eV)0 0.1116533E+01 ( 300383eV)0 0.1116533E+01 ( 300383eV)0 0.1017340E+01 ( 270683eV)0 0.7372902E+00 ( 20.063eV)0 0.7298938E+00 ( 19.862eV)0 0.7245539E+00 ( 19.716eV)0 0.7180637E+00 ( 19.540eV)0 0.7163742E+00 ( 19.494eV)0 0.7163742E+00 ( 19.494eV)0 0.6897009E+00 ( 18.768eV)0 0.6834511E+00 ( 180598eV)0 0.6834511E+00 ( 180598eV)0 0.4992555E+00 ( 13.586eV)0 0.4801925E+00 ( 13.067eV)0 0.4724030E+00 ( 120855eV)0 0.2723020E+00 ( 7.410eV)0 0.2650367E+00 ( 7.212eV)0 0.2650367E+00 ( 7.212eV)0 0.2635979E+00 ( 7.173eV)0 0.2635979E+00 ( 7.173eV)0 0.2403736E+00 ( 6.541eV)0 0.8875817E-01 ( 204 5eV)0 0.8875816E-01 ( 204 5eV)0 0.3708778E-01 ( 10009eV)0 0.3416562E-01 ( 0.930eV)0 -01867343E-01 ( -0508eV)0 -01867343E-01 ( -0508eV)0 -02886193E+00 ( -7.854eV)0 oBrillou i zont porin: 14 pathlength= 1.885940 k =< 0182 0.91 0.00> . 0 =< 0171 0.86 0.00> 0 orbistase di2ies:0 0.1567944E+01 ( 42.666eV)0 0.1446326E+01 ( 39.357eV)0 0.1384693E+01 ( 37.680eV)0 0.1378967E+01 ( 37.524eV)0 0.1352520E+01 ( 36.804eV)0 0.1349461E+01 ( 36.721eV)0 0.1344103E+01 ( 36.575eV)0 0.1331416E+01 ( 36.230eV)0 0.1310812E+01 ( 35.669eV)0 0.1249645E+01 ( 340.05eV)0 0.1114932E+01 ( 30.339eV)0 0.1114551E+01 ( 3 0329eV)0 0.1100875E+01 ( 29.957eV)0 0.1098621E+01 ( 29.895eV)0 0.1089633E+01 ( 29.651eV)0 0.1087757E+01 ( 29.600eV)0 0.1019663E+01 ( 270747eV)0 0.7684082E+00 ( 20.910eV)0 0.7665916E+00 ( 20.860eV)0 0.7613178E+00 ( 20.717eV)0 0.7475147E+00 ( 20.341eV)0 0.7433030E+00 ( 20.226eV)0 0.7162635E+00 ( 190491eV)0 0.7153907E+00 ( 19.467eV)0 0.7055724E+00 ( 19.200eV)0 0.6759479E+00 ( 18.394eV)0 0.4875745E+00 ( 13.268eV)0 0.4533492E+00 ( 12.336eV)0 0.4417244E+00 ( 12.020eV)0 0.2747607E+00 ( 7.477eV)0 0.2714669E+00 ( 7.387eV)0 0.2709172E+00 ( 7.372eV)0 0.2514927E+00 ( 6.844eV)0 0.2458714E+00 ( 6.691eV)0 0.2147036E+00 ( 5.842eV)0 0.1446836E+00 ( 30937eV)0 0.9189744E-01 ( 20501eV)0 0.4398931E-01 ( 10197eV)0 0.3715973E-01 ( 10011eV)0 -0.1210634E-01 ( -0329eV)0 -06791845E-01 ( 1.848eV)0 -02800404E+00 ( -7.620eV)0 oBrillou i zont porin: 15 pathlength= 1.971471 k =< 0273 0.91 0.00> . 0 =< 0257 0.86 0.00> 0 orbistase di2ies:0 0.1601318E+01 ( 43.574eV)0 0.1471517E+01 ( 4 0.42eV)0 0.1374975E+01 ( 37.415eV)0 0.1371660E+01 ( 37.325eV)0 0.1345309E+01 ( 36.608eV)0 0.1323853E+01 ( 36.024eV)0 0.1313662E+01 ( 35.747eV)0 0.1282360E+01 ( 34.895eV)0 0.1271860E+01 ( 34.609eV)0 0.1269952E+01 ( 34.557eV)0 0.1096334E+01 ( 29.833eV)0 0.1087441E+01 ( 29.591eV)0 0.1066809E+01 ( 29.030eV)0 0.1060773E+01 ( 28.865eV)0 0.1048344E+01 ( 28.527eV)0 0.1047046E+01 ( 28.492eV)0 0.1010079E+01 ( 27.486eV)0 0.8228912E+00 ( 22.392eV)0 0.8073380E+00 ( 21.969eV)0 0.8068388E+00 ( 21.955eV)0 0.7932926E+00 ( 21.587eV)0 0.7780975E+00 ( 21.173eV)0 0.7644370E+00 ( 20.802eV)0 0.7413546E+00 ( 20.173eV)0 0.7072587E+00 ( 19.246eV)0 0.6734676E+00 ( 18.326eV)0 0.4622404E+00 ( 12.578eV)0 0.4202759E+00 ( 11.436eV)0 0.4067633E+00 ( 110069eV)0 0.2910494E+00 ( 7.920eV)0 0.2848390E+00 ( 7.751eV)0 0.2596922E+00 ( 7.067eV)0 0.2354038E+00 ( 6.406eV)0 0.2225232E+00 ( 6.055eV)0 0.1997769E+00 ( 5.436eV)0 0.1904212E+00 ( 50182eV)0 0.9532898E-01 ( 20594eV)0 0.5425776E-01 ( 10476eV)0 0.4098314E-01 ( 10115eV)0 -01708190E-02 ( -0046eV)0 -01131804E+00 ( -3.080eV)0 -02657870E+00 ( -7.232eV)0 oBrillou i zont porin: 16 pathlength= 2.057002 k =< 0363 0.91 0.00> . 0 =< 0342 0.86 0.00> 0 orbistase di2ies:0 0.1619593E+01 ( 440.72eV)0 0.1506616E+01 ( 4 0997eV)0 0.1363513E+01 ( 37.103eV)0 0.1356119E+01 ( 36.902eV)0 0.1340879E+01 ( 36.487eV)0 0.1300243E+01 ( 350382eV)0 0.1294642E+01 ( 35.229eV)0 0.1282004E+01 ( 34.885eV)0 0.1264002E+01 ( 34.396eV)0 0.1248684E+01 ( 330979eV)0 0.1063869E+01 ( 28.950eV)0 0.1044971E+01 ( 28.435eV)0 0.1019440E+01 ( 270741eV)0 0.1014559E+01 ( 27.608eV)0 0.1002705E+01 ( 270285eV)0 0.9952761E+00 ( 27.083eV)0 0.9769215E+00 ( 26.584eV)0 0.8823696E+00 ( 240011eV)0 0.8577621E+00 ( 23.341eV)0 0.8541986E+00 ( 23.244eV)0 0.8462297E+00 ( 23.027eV)0 0.8222790E+00 ( 22.376eV)0 0.8210503E+00 ( 220342eV)0 0.7909795E+00 ( 21.524eV)0 0.6977120E+00 ( 180986eV)0 0.6752706E+00 ( 18.375eV)0 0.4275725E+00 ( 11.635eV)0 0.3865390E+00 ( 1 0518eV)0 0.3707670E+00 ( 1 0089eV)0 0.3150387E+00 ( 80573eV)0 0.3034583E+00 ( 80258eV)0 0.2512963E+00 ( 6.838eV)0 0.2439517E+00 ( 6.638eV)0 0.2235993E+00 ( 6.084eV)0 0.1989515E+00 ( 5.414eV)0 0.1738109E+00 ( 4.730eV)0 0.9604297E-01 ( 20613eV)0 0.6695019E-01 ( 10822eV)0 0.4220980E-01 ( 10149eV)0 0.1154979E-01 ( 0.314eV)0 -0.1539252E+00 ( -40189eV)0 -02459261E+00 ( -60692eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 17 == 0 = OoptimisingBrillou i Zont Porin: 18 == 0 = OoptimisingBrillou i Zont Porin: 19 == 0 = OoptimisingBrillou i Zont Porin: 20 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0121485E-03 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0103395E-03 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0103732E-03 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0969111E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 17 pathlength= 2.142532 k =< 0455 0.91 0.00> . 0 =< 0428 0.86 0.00> 0 orbistase di2ies:0 0.1597311E+01 ( 43.465eV)0 0.1549304E+01 ( 42.159eV)0 0.1345323E+01 ( 36.608eV)0 0.1344667E+01 ( 36.591eV)0 0.1340528E+01 ( 36.478eV)0 0.1320695E+01 ( 350938eV)0 0.1275747E+01 ( 34.715eV)0 0.1262888E+01 ( 34.365eV)0 0.1257424E+01 ( 34.217eV)0 0.1255256E+01 ( 34.158eV)0 0.1016965E+01 ( 270673eV)0 0.9932563E+00 ( 27.028eV)0 0.9789492E+00 ( 260639eV)0 0.9637635E+00 ( 260226eV)0 0.9588567E+00 ( 26.092eV)0 0.9538240E+00 ( 25.955eV)0 0.9264252E+00 ( 25.210eV)0 0.9260760E+00 ( 25.200eV)0 0.9108137E+00 ( 24.785eV)0 0.9037130E+00 ( 24.591eV)0 0.8837263E+00 ( 240048eV)0 0.8822896E+00 ( 240009eV)0 0.8713823E+00 ( 23.712eV)0 0.8464561E+00 ( 23.033eV)0 0.6884207E+00 ( 180733eV)0 0.6805574E+00 ( 180519eV)0 0.3877500E+00 ( 1 0551eV)0 0.3550289E+00 ( 9.661eV)0 0.3480892E+00 ( 9.472eV)0 0.3346203E+00 ( 9.106eV)0 0.3270498E+00 ( 8.900eV)0 0.2961268E+00 ( 8.058eV)0 0.2294285E+00 ( 6.243eV)0 0.2213598E+00 ( 6.024eV)0 0.1798490E+00 ( 4.894eV)0 0.1701098E+00 ( 4.629eV)0 0.9096284E-01 ( 20475eV)0 0.8021081E-01 ( 20183eV)0 0.3710244E-01 ( 10010eV)0 0.2563046E-01 ( 0.697eV)0 -0.1898158E+00 ( -5.165eV)0 -02205492E+00 ( -6.001eV)0 oBrillou i zont porin: 18 pathlength= 2.228063 k =< 0545 0.91 0.00> . 0 =< 0513 0.86 0.00> 0 orbistase di2ies:0 0.1760223E+01 ( 47.898eV)0 0.1597300E+01 ( 43.465eV)0 0.1345323E+01 ( 36.608eV)0 0.1344667E+01 ( 36.591eV)0 0.1340528E+01 ( 36.478eV)0 0.1320695E+01 ( 350938eV)0 0.1275747E+01 ( 34.715eV)0 0.1262887E+01 ( 34.365eV)0 0.1257424E+01 ( 34.217eV)0 0.1255256E+01 ( 34.158eV)0 0.1016965E+01 ( 270673eV)0 0.9932563E+00 ( 27.028eV)0 0.9789492E+00 ( 260639eV)0 0.9637633E+00 ( 260226eV)0 0.9588675E+00 ( 260092eV)0 0.9538141E+00 ( 25.955eV)0 0.9264252E+00 ( 25.210eV)0 0.9260777E+00 ( 25.200eV)0 0.9108117E+00 ( 24.785eV)0 0.9037132E+00 ( 24.591eV)0 0.8837261E+00 ( 24.048eV)0 0.8822884E+00 ( 240008eV)0 0.8713818E+00 ( 23.712eV)0 0.8464573E+00 ( 23.033eV)0 0.6884210E+00 ( 180733eV)0 0.6805575E+00 ( 180519eV)0 0.3877502E+00 ( 1 0551eV)0 0.3550288E+00 ( 9.661eV)0 0.3480891E+00 ( 9.472eV)0 0.3346202E+00 ( 9.106eV)0 0.3270498E+00 ( 8.900eV)0 0.2961269E+00 ( 8.058eV)0 0.2294285E+00 ( 6.243eV)0 0.2213596E+00 ( 6.024eV)0 0.1798489E+00 ( 4.894eV)0 0.1701097E+00 ( 4.629eV)0 0.9096287E-01 ( 20475eV)0 0.8021073E-01 ( 20183eV)0 0.3710252E-01 ( 10010eV)0 0.2563046E-01 ( 0.697eV)0 -0.1898159E+00 ( -5.165eV)0 -02205491E+00 ( -60001eV)0 oBrillou i zont porin: 19 pathlength= 2.313594 k =< 0636 0.91 0.00> . 0 =< 0599 0.86 0.00> 0 orbistase di2ies:0 0.1582368E+01 ( 43.059eV)0 0.1506616E+01 ( 4 0997eV)0 0.1363513E+01 ( 37.103eV)0 0.1356118E+01 ( 36.902eV)0 0.1340880E+01 ( 36.487eV)0 0.1300243E+01 ( 350382eV)0 0.1294642E+01 ( 35.229eV)0 0.1282003E+01 ( 34.885eV)0 0.1264002E+01 ( 34.396eV)0 0.1248684E+01 ( 330979eV)0 0.1063869E+01 ( 28.950eV)0 0.1044971E+01 ( 28.435eV)0 0.1019440E+01 ( 270741eV)0 0.1014560E+01 ( 270608eV)0 0.1002705E+01 ( 270285eV)0 0.9952760E+00 ( 27.083eV)0 0.9769214E+00 ( 260584eV)0 0.8823696E+00 ( 240011eV)0 0.8577620E+00 ( 23.341eV)0 0.8541986E+00 ( 23.244eV)0 0.8462298E+00 ( 23.027eV)0 0.8222789E+00 ( 22.376eV)0 0.8210501E+00 ( 22.342eV)0 0.7909796E+00 ( 21.524eV)0 0.6977120E+00 ( 180986eV)0 0.6752705E+00 ( 180375eV)0 0.4275725E+00 ( 11.635eV)0 0.3865388E+00 ( 1 0518eV)0 0.3707668E+00 ( 1 0089eV)0 0.3150386E+00 ( 80573eV)0 0.3034583E+00 ( 80258eV)0 0.2512963E+00 ( 6.838eV)0 0.2439522E+00 ( 6.638eV)0 0.2235990E+00 ( 6.084eV)0 0.1989515E+00 ( 5.414eV)0 0.1738111E+00 ( 4.730eV)0 0.9604299E-01 ( 20613eV)0 0.6694950E-01 ( 10822eV)0 0.4220934E-01 ( 10149eV)0 0.1154956E-01 ( 0.314eV)0 -0.1539253E+00 ( -40189eV)0 -02459262E+00 ( -6.692eV)0 oBrillou i zont porin: 20 pathlength= 2.399124 k =< 0727 0.91 0.00> . 0 =< 0684 0.86 0.00> 0 orbistase di2ies:0 0.1693500E+01 ( 46.083eV)0 0.1587708E+01 ( 43.204eV)0 0.1374974E+01 ( 37.415eV)0 0.1371660E+01 ( 37.325eV)0 0.1345309E+01 ( 36.608eV)0 0.1323853E+01 ( 36.024eV)0 0.1313662E+01 ( 35.747eV)0 0.1282360E+01 ( 34.895eV)0 0.1271860E+01 ( 34.609eV)0 0.1269952E+01 ( 34.557eV)0 0.1096334E+01 ( 29.833eV)0 0.1087435E+01 ( 29.591eV)0 0.1066815E+01 ( 29.030eV)0 0.1060773E+01 ( 28.865eV)0 0.1048343E+01 ( 28.527eV)0 0.1047046E+01 ( 28.492eV)0 0.1010079E+01 ( 27.486eV)0 0.8228912E+00 ( 22.392eV)0 0.8073746E+00 ( 21.970eV)0 0.8068015E+00 ( 21.954eV)0 0.7932927E+00 ( 21.587eV)0 0.7780977E+00 ( 21.173eV)0 0.7644369E+00 ( 20.802eV)0 0.7413547E+00 ( 20.173eV)0 0.7072585E+00 ( 190246eV)0 0.6734676E+00 ( 18.326eV)0 0.4622406E+00 ( 12.578eV)0 0.4202759E+00 ( 11.436eV)0 0.4067632E+00 ( 11.069eV)0 0.2910495E+00 ( 7.920eV)0 0.2848391E+00 ( 7.751eV)0 0.2596921E+00 ( 7.067eV)0 0.2354037E+00 ( 6.406eV)0 0.2225233E+00 ( 6.055eV)0 0.1997770E+00 ( 5.436eV)0 0.1904211E+00 ( 5.182eV)0 0.9532920E-01 ( 20594eV)0 0.5425797E-01 ( 10476eV)0 0.4098330E-01 ( 10115eV)0 -01708140E-02 ( -0046eV)0 -01131804E+00 ( -3.080eV)0 -02657868E+00 ( -7.232eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 21 == 0 = OoptimisingBrillou i Zont Porin: 22 == 0 = OoptimisingBrillou i Zont Porin: 23 == 0 = OoptimisingBrillou i Zont Porin: 24 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0916618E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0958133E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0180730E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0203119E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 21 pathlength= 2.484655 k =< 0818 0.91 0.00> . 0 =< 0770 0.86 0.00> 0 orbistase di2ies:0 0.1714778E+01 ( 46.662eV)0 0.1446324E+01 ( 39.357eV)0 0.1384693E+01 ( 37.680eV)0 0.1378967E+01 ( 37.524eV)0 0.1352521E+01 ( 36.804eV)0 0.1349460E+01 ( 36.721eV)0 0.1344103E+01 ( 36.575eV)0 0.1331416E+01 ( 36.230eV)0 0.1310812E+01 ( 35.669eV)0 0.1249645E+01 ( 340.05eV)0 0.1114931E+01 ( 3 0339eV)0 0.1114551E+01 ( 3 0329eV)0 0.1100875E+01 ( 29.957eV)0 0.1098621E+01 ( 29.895eV)0 0.1089633E+01 ( 29.651eV)0 0.1087757E+01 ( 29.600eV)0 0.1019663E+01 ( 270747eV)0 0.7684084E+00 ( 20.910eV)0 0.7665913E+00 ( 20.860eV)0 0.7613178E+00 ( 20.717eV)0 0.7475150E+00 ( 20.341eV)0 0.7433030E+00 ( 20.226eV)0 0.7162637E+00 ( 19.491eV)0 0.7153906E+00 ( 190467eV)0 0.7055725E+00 ( 190200eV)0 0.6759479E+00 ( 18.394eV)0 0.4875750E+00 ( 13.268eV)0 0.4533492E+00 ( 12.336eV)0 0.4417244E+00 ( 12.020eV)0 0.2747606E+00 ( 7.477eV)0 0.2714671E+00 ( 7.387eV)0 0.2709173E+00 ( 7.372eV)0 0.2514927E+00 ( 6.844eV)0 0.2458715E+00 ( 6.691eV)0 0.2147032E+00 ( 50842eV)0 0.1446840E+00 ( 30937eV)0 0.9189762E-01 ( 20501eV)0 0.4398933E-01 ( 10197eV)0 0.3716024E-01 ( 10011eV)0 -0.1210630E-01 ( -0329eV)0 -06791842E-01 ( 1.848eV)0 -02800402E+00 ( -7.620eV)0 oBrillou i zont porin: 22 pathlength= 2.570186 k =< 0909 0.91 0.00> . 0 =< 0855 0.86 0.00> 0 orbistase di2ies:0 0.1719281E+01 ( 46.784eV)0 0.1708396E+01 ( 46.488eV)0 0.1404349E+01 ( 380215eV)0 0.1385281E+01 ( 37.696eV)0 0.1376796E+01 ( 37.465eV)0 0.1376795E+01 ( 37.465eV)0 0.1359577E+01 ( 36.996eV)0 0.1359577E+01 ( 36.996eV)0 0.1343033E+01 ( 36.546eV)0 0.1236266E+01 ( 330641eV)0 0.1127907E+01 ( 3 0692eV)0 0.1123125E+01 ( 3 0562eV)0 0.1123125E+01 ( 3 0562eV)0 0.1120880E+01 ( 3 0501eV)0 0.1116533E+01 ( 300383eV)0 0.1116533E+01 ( 300383eV)0 0.1017340E+01 ( 270683eV)0 0.7372904E+00 ( 20.063eV)0 0.7298867E+00 ( 19.861eV)0 0.7245539E+00 ( 19.716eV)0 0.7180707E+00 ( 19.540eV)0 0.7163743E+00 ( 19.494eV)0 0.7163743E+00 ( 19.494eV)0 0.6897011E+00 ( 180768eV)0 0.6834512E+00 ( 180598eV)0 0.6834511E+00 ( 180598eV)0 0.4992556E+00 ( 13.586eV)0 0.4801925E+00 ( 13.067eV)0 0.4724032E+00 ( 12.855eV)0 0.2723021E+00 ( 7.410eV)0 0.2650367E+00 ( 7.212eV)0 0.2650367E+00 ( 7.212eV)0 0.2635980E+00 ( 7.173eV)0 0.2635979E+00 ( 7.173eV)0 0.2403731E+00 ( 6.541eV)0 0.8875835E-01 ( 204 5eV)0 0.8875825E-01 ( 204 5eV)0 0.3708785E-01 ( 10009eV)0 0.3416627E-01 ( 0.930eV)0 -01867332E-01 ( -0508eV)0 -01867336E-01 ( -0508eV)0 -02886191E+00 ( -7.854eV)0 oBrillou i zont porin: 23 pathlength= 3.429758 k =< 0.00 0182 0.00> . 0 =< 0.00 0171 0.00> 0 orbistase di2ies:0 0.1682587E+01 ( 45.786eV)0 0.1511577E+01 ( 41.132eV)0 0.1389290E+01 ( 37.805eV)0 0.1351802E+01 ( 36.785eV)0 0.1351802E+01 ( 36.785eV)0 0.1351802E+01 ( 36.785eV)0 0.1351802E+01 ( 36.785eV)0 0.1343246E+01 ( 36.552eV)0 0.1328529E+01 ( 36.151eV)0 0.1246001E+01 ( 33.906eV)0 0.1111397E+01 ( 3 0243eV)0 0.1111397E+01 ( 3 0243eV)0 0.1111397E+01 ( 3 0243eV)0 0.1111397E+01 ( 3 0243eV)0 0.1099156E+01 ( 29.910eV)0 0.1099156E+01 ( 29.910eV)0 0.1016600E+01 ( 270663eV)0 0.7614463E+00 ( 20.720eV)0 0.7614462E+00 ( 20.720eV)0 0.7326521E+00 ( 190937eV)0 0.7287973E+00 ( 19.832eV)0 0.7287973E+00 ( 19.832eV)0 0.7287972E+00 ( 19.832eV)0 0.7287972E+00 ( 19.832eV)0 0.7041257E+00 ( 19.160eV)0 0.6639448E+00 ( 180067eV)0 0.4766592E+00 ( 12.971eV)0 0.4635167E+00 ( 12.613eV)0 0.4635167E+00 ( 12.613eV)0 0.2786192E+00 ( 7.582eV)0 0.2786192E+00 ( 7.582eV)0 0.2452904E+00 ( 6.675eV)0 0.2452904E+00 ( 6.675eV)0 0.2452903E+00 ( 6.675eV)0 0.2452903E+00 ( 6.675eV)0 0.1446776E+00 ( 30937eV)0 0.3920438E-01 ( 10067eV)0 0.3920436E-01 ( 10067eV)0 0.3920427E-01 ( 10067eV)0 0.3920423E-01 ( 10067eV)0 -0.7039076E-01 ( 1.915eV)0 -02828970E+00 ( -7.698eV)0 oBrillou i zont porin: 24 pathlength= 3.515289 k =< 0.91 0182 0.00> . 0 =< 0.86 0171 0.00> 0 orbistase di2ies:0 0.1714778E+01 ( 46.662eV)0 0.1446324E+01 ( 39.357eV)0 0.1384693E+01 ( 37.680eV)0 0.1378967E+01 ( 37.524eV)0 0.1352520E+01 ( 36.804eV)0 0.1349461E+01 ( 36.721eV)0 0.1344103E+01 ( 36.575eV)0 0.1331417E+01 ( 36.230eV)0 0.1310812E+01 ( 35.669eV)0 0.1249645E+01 ( 340.05eV)0 0.1114932E+01 ( 30.339eV)0 0.1114551E+01 ( 3 0329eV)0 0.1100875E+01 ( 29.957eV)0 0.1098621E+01 ( 29.895eV)0 0.1089633E+01 ( 29.651eV)0 0.1087757E+01 ( 29.600eV)0 0.1019663E+01 ( 270747eV)0 0.7684082E+00 ( 20.910eV)0 0.7665915E+00 ( 20.860eV)0 0.7613179E+00 ( 20.717eV)0 0.7475148E+00 ( 20.341eV)0 0.7433025E+00 ( 20.226eV)0 0.7162636E+00 ( 190491eV)0 0.7153907E+00 ( 19.467eV)0 0.7055728E+00 ( 19.200eV)0 0.6759480E+00 ( 180394eV)0 0.4875745E+00 ( 13.268eV)0 0.4533492E+00 ( 12.336eV)0 0.4417246E+00 ( 12.020eV)0 0.2747608E+00 ( 7.477eV)0 0.2714670E+00 ( 7.387eV)0 0.2709172E+00 ( 7.372eV)0 0.2514922E+00 ( 6.844eV)0 0.2458715E+00 ( 6.691eV)0 0.2147037E+00 ( 5.842eV)0 0.1446837E+00 ( 30937eV)0 0.9189808E-01 ( 20501eV)0 0.4398936E-01 ( 10197eV)0 0.3715980E-01 ( 10011eV)0 -0.1210625E-01 ( -0329eV)0 -06791837E-01 ( 1.848eV)0 -02800403E+00 ( -7.620eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 25 == 0 = OoptimisingBrillou i Zont Porin: 26 == 0 = OoptimisingBrillou i Zont Porin: 27 == 0 = OoptimisingBrillou i Zont Porin: 28 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0202723E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0202568E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0972803E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0980425E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 25 pathlength= 3.600819 k =< 0182 0182 0.00> . 0 =< 0171 0171 0.00> 0 orbistase di2ies:0 0.1664723E+01 ( 45.300eV)0 0.1404737E+01 ( 38.225eV)0 0.1387749E+01 ( 370763eV)0 0.1349258E+01 ( 36.715eV)0 0.1349258E+01 ( 36.715eV)0 0.1346196E+01 ( 36.632eV)0 0.1346195E+01 ( 36.632eV)0 0.1322921E+01 ( 35.999eV)0 0.1267633E+01 ( 34.494eV)0 0.1260090E+01 ( 34.289eV)0 0.1109558E+01 ( 30.193eV)0 0.1096463E+01 ( 29.837eV)0 0.1096463E+01 ( 29.837eV)0 0.1082172E+01 ( 29.448eV)0 0.1055723E+01 ( 28.728eV)0 0.1055723E+01 ( 28.728eV)0 0.1024856E+01 ( 27.888eV)0 0.8195913E+00 ( 22.302eV)0 0.7826026E+00 ( 21.296eV)0 0.7731162E+00 ( 21.038eV)0 0.7731161E+00 ( 21.038eV)0 0.7698345E+00 ( 20.948eV)0 0.7353154E+00 ( 20.009eV)0 0.7091771E+00 ( 190298eV)0 0.7091771E+00 ( 190298eV)0 0.7032113E+00 ( 19.136eV)0 0.4882289E+00 ( 13.285eV)0 0.4281041E+00 ( 11.649eV)0 0.4088360E+00 ( 11.125eV)0 0.2863431E+00 ( 7.792eV)0 0.2655522E+00 ( 7.226eV)0 0.2655521E+00 ( 7.226eV)0 0.2525948E+00 ( 6.874eV)0 0.2525947E+00 ( 6.874eV)0 0.1853289E+00 ( 5.043eV)0 0.1438135E+00 ( 30913eV)0 0.1438134E+00 ( 30913eV)0 0.5227711E-01 ( 10423eV)0 0.3605461E-01 ( 0.981eV)0 -0.6064010E-01 ( 1.650eV)0 -06064019E-01 ( 1.650eV)0 -02714882E+00 ( -7.388eV)0 oBrillou i zont porin: 26 pathlength= 3.686350 k =< 0273 0182 0.00> . 0 =< 0257 0171 0.00> 0 orbistase di2ies:0 0.1622179E+01 ( 44.142eV)0 0.1404219E+01 ( 380211eV)0 0.1398625E+01 ( 380059eV)0 0.1349047E+01 ( 36.710eV)0 0.1348902E+01 ( 36.706eV)0 0.1331346E+01 ( 36.228eV)0 0.1305258E+01 ( 350518eV)0 0.1279284E+01 ( 34.811eV)0 0.1275979E+01 ( 34.721eV)0 0.1230915E+01 ( 33.495eV)0 0.1091239E+01 ( 29.694eV)0 0.1091134E+01 ( 29.692eV)0 0.1061324E+01 ( 28.880eV)0 0.1051227E+01 ( 28.606eV)0 0.1020225E+01 ( 270762eV)0 0.1015309E+01 ( 270628eV)0 0.1009421E+01 ( 27.468eV)0 0.8779758E+00 ( 23.891eV)0 0.8165611E+00 ( 22.220eV)0 0.8093348E+00 ( 22.023eV)0 0.8068099E+00 ( 21.955eV)0 0.8061883E+00 ( 21.938eV)0 0.7577622E+00 ( 20.620eV)0 0.7362675E+00 ( 2 0.35eV)0 0.7230573E+00 ( 19.676eV)0 0.7068854E+00 ( 19.235eV)0 0.4727927E+00 ( 12.865eV)0 0.3964003E+00 ( 10.787eV)0 0.3734406E+00 ( 10.162eV)0 0.2894389E+00 ( 7.876eV)0 0.2891885E+00 ( 7.869eV)0 0.2650745E+00 ( 7.213eV)0 0.2570793E+00 ( 6.996eV)0 0.2275978E+00 ( 6.193eV)0 0.1917610E+00 ( 5.218eV)0 0.1636369E+00 ( 4.453eV)0 0.1395773E+00 ( 3.798eV)0 0.6415323E-01 ( 10746eV)0 0.3240464E-01 ( 0.882eV)0 -04880536E-01 ( 1.328eV)0 -01054524E+00 ( -2.870eV)0 -02572759E+00 ( -7.001eV)0 oBrillou i zont porin: 27 pathlength= 3.771881 k =< 0363 0182 0.00> . 0 =< 0342 0171 0.00> 0 orbistase di2ies:0 0.1591527E+01 ( 43.308eV)0 0.1434937E+01 ( 39.047eV)0 0.1385946E+01 ( 37.714eV)0 0.1352775E+01 ( 36.811eV)0 0.1343906E+01 ( 36.570eV)0 0.1309969E+01 ( 35.646eV)0 0.1295221E+01 ( 35.245eV)0 0.1257401E+01 ( 34.216eV)0 0.1257344E+01 ( 34.214eV)0 0.1208715E+01 ( 32.891eV)0 0.1078238E+01 ( 29.341eV)0 0.1056792E+01 ( 28.757eV)0 0.1015500E+01 ( 270633eV)0 0.1006915E+01 ( 270400eV)0 0.9930522E+00 ( 27.023eV)0 0.9720537E+00 ( 26.451eV)0 0.9612077E+00 ( 26.156eV)0 0.9377339E+00 ( 250517eV)0 0.8622979E+00 ( 23.465eV)0 0.8566674E+00 ( 23.311eV)0 0.8469147E+00 ( 230046eV)0 0.8442351E+00 ( 22.973eV)0 0.8159767E+00 ( 22.204eV)0 0.7616264E+00 ( 20.725eV)0 0.7290968E+00 ( 19.840eV)0 0.7086367E+00 ( 19.283eV)0 0.4441052E+00 ( 12.085eV)0 0.3637668E+00 ( 9.899eV)0 0.3379916E+00 ( 9.197eV)0 0.3232212E+00 ( 8.795eV)0 0.2829638E+00 ( 7.700eV)0 0.2827927E+00 ( 7.695eV)0 0.2550065E+00 ( 6.939eV)0 0.2331668E+00 ( 6.345eV)0 0.2015031E+00 ( 5.483eV)0 0.1553899E+00 ( 4.228eV)0 0.1295728E+00 ( 3.526eV)0 0.7922732E-01 ( 20156eV)0 0.2224042E-01 ( 0.605eV)0 -03295573E-01 ( -0897eV)0 -0.1459105E+00 ( -3.970eV)0 -02374707E+00 ( -6.462eV)0 oBrillou i zont porin: 28 pathlength= 3.857411 k =< 0455 0182 0.00> . 0 =< 0428 0171 0.00> 0 orbistase di2ies:0 0.1550656E+01 ( 420196eV)0 0.1482306E+01 ( 4 0336eV)0 0.1368823E+01 ( 37.248eV)0 0.1358515E+01 ( 36.967eV)0 0.1332233E+01 ( 36.252eV)0 0.1315037E+01 ( 35.784eV)0 0.1285731E+01 ( 34.987eV)0 0.1264524E+01 ( 34.410eV)0 0.1220219E+01 ( 33.204eV)0 0.1204265E+01 ( 32.770eV)0 0.1050266E+01 ( 28.579eV)0 0.1008865E+01 ( 270453eV)0 0.1005352E+01 ( 27.357eV)0 0.9640145E+00 ( 26.232eV)0 0.9602159E+00 ( 26.129eV)0 0.9471039E+00 ( 250772eV)0 0.9401470E+00 ( 250583eV)0 0.9289025E+00 ( 250277eV)0 0.9101953E+00 ( 24.768eV)0 0.8938104E+00 ( 240322eV)0 0.8840231E+00 ( 240056eV)0 0.8789456E+00 ( 23.918eV)0 0.8617460E+00 ( 23.449eV)0 0.8119863E+00 ( 22.095eV)0 0.7208510E+00 ( 19.616eV)0 0.7135994E+00 ( 19.418eV)0 0.4064151E+00 ( 11.059eV)0 0.3633066E+00 ( 9.913eV)0 0.3330484E+00 ( 9.063eV)0 0.3058132E+00 ( 80322eV)0 0.3033696E+00 ( 80255eV)0 0.2714922E+00 ( 7.388eV)0 0.2691782E+00 ( 7.325eV)0 0.2607409E+00 ( 7.095eV)0 0.1782877E+00 ( 4.851eV)0 0.1615214E+00 ( 4.395eV)0 0.1142458E+00 ( 3.109eV)0 0.9652155E-01 ( 20627eV)0 0.5417753E-02 ( 0.147eV)0 -0.1419225E-01 ( -0386eV)0 -01815956E+00 ( -4.942eV)0 -02121949E+00 ( -5.774eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 29 == 0 = OoptimisingBrillou i Zont Porin: 30 == 0 = OoptimisingBrillou i Zont Porin: 31 == 0 = OoptimisingBrillou i Zont Porin: 32 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0101352E-03 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0103158E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0929339E-04 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0100220E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 29 pathlength= 3.942942 k =< 0545 0182 0.00> . 0 =< 0513 0171 0.00> 0 orbistase di2ies:0 0.1536384E+01 ( 41.807eV)0 0.1482305E+01 ( 4 0336eV)0 0.1368823E+01 ( 37.248eV)0 0.1358515E+01 ( 36.967eV)0 0.1332233E+01 ( 36.252eV)0 0.1315037E+01 ( 35.784eV)0 0.1285731E+01 ( 34.987eV)0 0.1264524E+01 ( 34.410eV)0 0.1220220E+01 ( 33.204eV)0 0.1204265E+01 ( 32.770eV)0 0.1050266E+01 ( 28.579eV)0 0.1008865E+01 ( 270453eV)0 0.1005352E+01 ( 27.357eV)0 0.9640148E+00 ( 26.232eV)0 0.9602159E+00 ( 26.129eV)0 0.9471039E+00 ( 250772eV)0 0.9401468E+00 ( 250583eV)0 0.9289000E+00 ( 250277eV)0 0.9101953E+00 ( 24.768eV)0 0.8938130E+00 ( 24.322eV)0 0.8840230E+00 ( 24.056eV)0 0.8789454E+00 ( 23.918eV)0 0.8617458E+00 ( 23.449eV)0 0.8119865E+00 ( 22.095eV)0 0.7208509E+00 ( 19.616eV)0 0.7135990E+00 ( 19.418eV)0 0.4064152E+00 ( 11.059eV)0 0.3633064E+00 ( 9.913eV)0 0.3330483E+00 ( 9.063eV)0 0.3058133E+00 ( 80322eV)0 0.3033695E+00 ( 80255eV)0 0.2714922E+00 ( 7.388eV)0 0.2691783E+00 ( 7.325eV)0 0.2607408E+00 ( 7.095eV)0 0.1782876E+00 ( 4.851eV)0 0.1615216E+00 ( 4.395eV)0 0.1142459E+00 ( 3.109eV)0 0.9652141E-01 ( 20627eV)0 0.5417611E-02 ( 0.147eV)0 -0.1419207E-01 ( -0386eV)0 -01815956E+00 ( -4.942eV)0 -02121949E+00 ( -5.774eV)0 oBrillou i zont porin: 30 pathlength= 4.028473 k =< 0636 0182 0.00> . 0 =< 0599 0171 0.00> 0 orbistase di2ies:0 0.1591527E+01 ( 43.308eV)0 0.1434937E+01 ( 39.047eV)0 0.1385946E+01 ( 37.714eV)0 0.1352775E+01 ( 36.811eV)0 0.1343906E+01 ( 36.570eV)0 0.1309969E+01 ( 35.646eV)0 0.1295221E+01 ( 35.245eV)0 0.1257401E+01 ( 34.216eV)0 0.1257344E+01 ( 34.214eV)0 0.1208715E+01 ( 32.891eV)0 0.1078238E+01 ( 29.341eV)0 0.1056792E+01 ( 28.757eV)0 0.1015500E+01 ( 270633eV)0 0.1006915E+01 ( 270400eV)0 0.9930521E+00 ( 27.023eV)0 0.9720539E+00 ( 26.451eV)0 0.9612075E+00 ( 26.156eV)0 0.9377339E+00 ( 250517eV)0 0.8622982E+00 ( 23.465eV)0 0.8566674E+00 ( 23.311eV)0 0.8469145E+00 ( 23.046eV)0 0.8442353E+00 ( 22.973eV)0 0.8159767E+00 ( 22.204eV)0 0.7616266E+00 ( 20.725eV)0 0.7290969E+00 ( 19.840eV)0 0.7086366E+00 ( 190283eV)0 0.4441052E+00 ( 12.085eV)0 0.3637668E+00 ( 9.899eV)0 0.3379915E+00 ( 9.197eV)0 0.3232210E+00 ( 8.795eV)0 0.2829639E+00 ( 7.700eV)0 0.2827928E+00 ( 7.695eV)0 0.2550063E+00 ( 6.939eV)0 0.2331669E+00 ( 6.345eV)0 0.2015035E+00 ( 5.483eV)0 0.1553905E+00 ( 4.228eV)0 0.1295729E+00 ( 3.526eV)0 0.7922704E-01 ( 20156eV)0 0.2223985E-01 ( 0.605eV)0 -03295609E-01 ( -0897eV)0 -0.1459106E+00 ( -3.970eV)0 -02374707E+00 ( -6.462eV)0 oBrillou i zont porin: 31 pathlength= 4.114003 k =< 0727 0182 0.00> . 0 =< 0684 0171 0.00> 0 orbistase di2ies:0 0.1638063E+01 ( 44.574eV)0 0.1404219E+01 ( 380211eV)0 0.1398626E+01 ( 380059eV)0 0.1349047E+01 ( 36.710eV)0 0.1348902E+01 ( 36.706eV)0 0.1331346E+01 ( 36.228eV)0 0.1305258E+01 ( 350518eV)0 0.1279284E+01 ( 34.811eV)0 0.1275979E+01 ( 34.721eV)0 0.1230915E+01 ( 33.495eV)0 0.1091239E+01 ( 29.694eV)0 0.1091134E+01 ( 29.692eV)0 0.1061324E+01 ( 28.880eV)0 0.1051227E+01 ( 28.606eV)0 0.1020224E+01 ( 270762eV)0 0.1015309E+01 ( 270628eV)0 0.1009421E+01 ( 27.468eV)0 0.8779757E+00 ( 230891eV)0 0.8165611E+00 ( 22.220eV)0 0.8093351E+00 ( 22.023eV)0 0.8068100E+00 ( 21.955eV)0 0.8061882E+00 ( 21.938eV)0 0.7577622E+00 ( 20.620eV)0 0.7362675E+00 ( 2 0.35eV)0 0.7230572E+00 ( 19.676eV)0 0.7068851E+00 ( 190235eV)0 0.4727929E+00 ( 12.865eV)0 0.3964001E+00 ( 10.787eV)0 0.3734408E+00 ( 1 0162eV)0 0.2894390E+00 ( 7.876eV)0 0.2891886E+00 ( 7.869eV)0 0.2650747E+00 ( 7.213eV)0 0.2570792E+00 ( 6.996eV)0 0.2275978E+00 ( 6.193eV)0 0.1917607E+00 ( 5.218eV)0 0.1636368E+00 ( 4.453eV)0 0.1395774E+00 ( 30798eV)0 0.6415315E-01 ( 10746eV)0 0.3240472E-01 ( 0.882eV)0 -04880538E-01 ( 1.328eV)0 -01054524E+00 ( -2.870eV)0 -02572758E+00 ( -7.001eV)0 oBrillou i zont porin: 32 pathlength= 4.199534 k =< 0818 0182 0.00> . 0 =< 0770 0171 0.00> 0 orbistase di2ies:0 0.1664724E+01 ( 45.300eV)0 0.1547484E+01 ( 42.110eV)0 0.1404737E+01 ( 38.225eV)0 0.1349258E+01 ( 36.715eV)0 0.1349258E+01 ( 36.715eV)0 0.1346195E+01 ( 36.632eV)0 0.1346195E+01 ( 36.632eV)0 0.1322921E+01 ( 35.999eV)0 0.1267633E+01 ( 34.494eV)0 0.1260090E+01 ( 34.289eV)0 0.1109557E+01 ( 3 0193eV)0 0.1096463E+01 ( 29.837eV)0 0.1096463E+01 ( 29.837eV)0 0.1082172E+01 ( 29.448eV)0 0.1055723E+01 ( 28.728eV)0 0.1055723E+01 ( 28.728eV)0 0.1024856E+01 ( 27.888eV)0 0.8195913E+00 ( 22.302eV)0 0.7826026E+00 ( 21.296eV)0 0.7731162E+00 ( 21.038eV)0 0.7731161E+00 ( 21.038eV)0 0.7698342E+00 ( 20.948eV)0 0.7353161E+00 ( 20.009eV)0 0.7091771E+00 ( 190298eV)0 0.7091770E+00 ( 190298eV)0 0.7032112E+00 ( 19.136eV)0 0.4882290E+00 ( 13.285eV)0 0.4281039E+00 ( 11.649eV)0 0.4088359E+00 ( 11.125eV)0 0.2863433E+00 ( 7.792eV)0 0.2655521E+00 ( 7.226eV)0 0.2655520E+00 ( 7.226eV)0 0.2525949E+00 ( 6.874eV)0 0.2525948E+00 ( 6.874eV)0 0.1853286E+00 ( 5.043eV)0 0.1438136E+00 ( 30913eV)0 0.1438135E+00 ( 30913eV)0 0.5227715E-01 ( 10423eV)0 0.3605490E-01 ( 0.981eV)0 -0.6064017E-01 ( 1.650eV)0 -06064021E-01 ( 1.650eV)0 -02714882E+00 ( -7.388eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 33 == 0 = OoptimisingBrillou i Zont Porin: 34 == 0 = OoptimisingBrillou i Zont Porin: 35 == 0 = OoptimisingBrillou i Zont Porin: 36 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0101338E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0190685E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0199117E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0195967E-03 ( -04 1998E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 33 pathlength= 4.285065 k =< 0909 0182 0.00> . 0 =< 0855 0171 0.00> 0 orbistase di2ies:0 0.1673993E+01 ( 45.552eV)0 0.1446324E+01 ( 39.357eV)0 0.1384693E+01 ( 37.680eV)0 0.1378967E+01 ( 37.524eV)0 0.1352520E+01 ( 36.804eV)0 0.1349461E+01 ( 36.721eV)0 0.1344103E+01 ( 36.575eV)0 0.1331416E+01 ( 36.230eV)0 0.1310812E+01 ( 35.669eV)0 0.1249645E+01 ( 340.05eV)0 0.1114931E+01 ( 3 0339eV)0 0.1114551E+01 ( 3 0329eV)0 0.1100875E+01 ( 29.957eV)0 0.1098621E+01 ( 29.895eV)0 0.1089633E+01 ( 29.651eV)0 0.1087757E+01 ( 29.600eV)0 0.1019663E+01 ( 270747eV)0 0.7684082E+00 ( 20.910eV)0 0.7665914E+00 ( 20.860eV)0 0.7613165E+00 ( 2 0717eV)0 0.7475149E+00 ( 20.341eV)0 0.7433031E+00 ( 20.226eV)0 0.7162634E+00 ( 19.491eV)0 0.7153919E+00 ( 19.467eV)0 0.7055726E+00 ( 190200eV)0 0.6759481E+00 ( 180394eV)0 0.4875749E+00 ( 13.268eV)0 0.4533491E+00 ( 12.336eV)0 0.4417244E+00 ( 12.020eV)0 0.2747607E+00 ( 7.477eV)0 0.2714670E+00 ( 7.387eV)0 0.2709173E+00 ( 7.372eV)0 0.2514927E+00 ( 6.844eV)0 0.2458715E+00 ( 6.691eV)0 0.2147035E+00 ( 5.842eV)0 0.1446837E+00 ( 30937eV)0 0.9189770E-01 ( 20501eV)0 0.4398933E-01 ( 10197eV)0 0.3715984E-01 ( 10011eV)0 -0.1210627E-01 ( -0329eV)0 -06791833E-01 ( 1.848eV)0 -02800403E+00 ( -7.620eV)0 oBrillou i zont porin: 34 pathlength= 5.144637 k =< 0.00 0273 0.00> . 0 =< 0.00 0257 0.00> 0 orbistase di2ies:0 0.1663824E+01 ( 45.275eV)0 0.1663824E+01 ( 45.275eV)0 0.1383780E+01 ( 37.655eV)0 0.1330613E+01 ( 36.208eV)0 0.1330613E+01 ( 36.208eV)0 0.1330613E+01 ( 36.208eV)0 0.1330613E+01 ( 36.208eV)0 0.1320633E+01 ( 350937eV)0 0.1267868E+01 ( 34.501eV)0 0.1267803E+01 ( 34.499eV)0 0.1078631E+01 ( 29.351eV)0 0.1078630E+01 ( 29.351eV)0 0.1078630E+01 ( 29.351eV)0 0.1078630E+01 ( 29.351eV)0 0.1060559E+01 ( 28.859eV)0 0.1060558E+01 ( 28.859eV)0 0.1005553E+01 ( 270363eV)0 0.8074624E+00 ( 21.972eV)0 0.8074623E+00 ( 21.972eV)0 0.7760868E+00 ( 210119eV)0 0.7760867E+00 ( 210119eV)0 0.7760867E+00 ( 210119eV)0 0.7760866E+00 ( 210119eV)0 0.7680501E+00 ( 20.900eV)0 0.6954778E+00 ( 180925eV)0 0.6613254E+00 ( 17.996eV)0 0.4466921E+00 ( 120155eV)0 0.4297549E+00 ( 11.694eV)0 0.4297549E+00 ( 11.694eV)0 0.2924160E+00 ( 7.957eV)0 0.2924160E+00 ( 7.957eV)0 0.2246216E+00 ( 6.112eV)0 0.2246215E+00 ( 6.112eV)0 0.2246214E+00 ( 6.112eV)0 0.2246214E+00 ( 6.112eV)0 0.2021717E+00 ( 5.501eV)0 0.4710975E-01 ( 10282eV)0 0.4710970E-01 ( 10282eV)0 0.4710961E-01 ( 10282eV)0 0.4710958E-01 ( 10282eV)0 -01157643E+00 ( -3.150eV)0 -02686264E+00 ( -7.310eV)0 oBrillou i zont porin: 35 pathlength= 5.230168 k =< 0.91 0273 0.00> . 0 =< 0.86 0257 0.00> 0 orbistase di2ies:0 0.1643691E+01 ( 44.727eV)0 0.1471517E+01 ( 4-0042eV)0 0.1374974E+01 ( 37.415eV)0 0.1371660E+01 ( 37.325eV)0 0.1345309E+01 ( 36.608eV)0 0.1323853E+01 ( 36.024eV)0 0.1313662E+01 ( 35.747eV)0 0.1282360E+01 ( 34.895eV)0 0.1271860E+01 ( 34.609eV)0 0.1269952E+01 ( 34.557eV)0 0.1096334E+01 ( 29.833eV)0 0.1087441E+01 ( 29.591eV)0 0.1066809E+01 ( 29.030eV)0 0.1060773E+01 ( 28.865eV)0 0.1048343E+01 ( 28.527eV)0 0.1047046E+01 ( 28.492eV)0 0.1010079E+01 ( 27.486eV)0 0.8228912E+00 ( 22.392eV)0 0.8073746E+00 ( 21.970eV)0 0.8068014E+00 ( 21.954eV)0 0.7932925E+00 ( 21.587eV)0 0.7780975E+00 ( 21.173eV)0 0.7644370E+00 ( 20.802eV)0 0.7413547E+00 ( 20.173eV)0 0.7072585E+00 ( 190246eV)0 0.6734676E+00 ( 18.326eV)0 0.4622404E+00 ( 12.578eV)0 0.4202760E+00 ( 11.436eV)0 0.4067634E+00 ( 11.069eV)0 0.2910495E+00 ( 7.920eV)0 0.2848390E+00 ( 7.751eV)0 0.2596923E+00 ( 7.067eV)0 0.2354032E+00 ( 6.406eV)0 0.2225232E+00 ( 6.055eV)0 0.1997770E+00 ( 5.436eV)0 0.1904212E+00 ( 50182eV)0 0.9532978E-01 ( 20594eV)0 0.5425779E-01 ( 10476eV)0 0.4098326E-01 ( 10115eV)0 -01708152E-02 ( -0046eV)0 -01131804E+00 ( -3.080eV)0 -02657868E+00 ( -7.232eV)0 oBrillou i zont porin: 36 pathlength= 5.315698 k =< 0182 0273 0.00> . 0 =< 0171 0257 0.00> 0 orbistase di2ies:0 0.1638063E+01 ( 44.574eV)0 0.1404219E+01 ( 380211eV)0 0.1398625E+01 ( 380059eV)0 0.1349047E+01 ( 36.710eV)0 0.1348902E+01 ( 36.706eV)0 0.1331346E+01 ( 36.228eV)0 0.1305258E+01 ( 350518eV)0 0.1279285E+01 ( 340811eV)0 0.1275979E+01 ( 34.721eV)0 0.1230915E+01 ( 33.495eV)0 0.1091239E+01 ( 29.694eV)0 0.1091134E+01 ( 29.692eV)0 0.1061324E+01 ( 28.880eV)0 0.1051227E+01 ( 28.606eV)0 0.1020224E+01 ( 270762eV)0 0.1015309E+01 ( 270628eV)0 0.1009421E+01 ( 27.468eV)0 0.8779757E+00 ( 230891eV)0 0.8165612E+00 ( 22.220eV)0 0.8093350E+00 ( 22.023eV)0 0.8068098E+00 ( 210955eV)0 0.8061880E+00 ( 21.938eV)0 0.7577622E+00 ( 20.620eV)0 0.7362678E+00 ( 20..35eV)0 0.7230570E+00 ( 19.676eV)0 0.7068854E+00 ( 19.235eV)0 0.4727927E+00 ( 12.865eV)0 0.3964002E+00 ( 1 0787eV)0 0.3734409E+00 ( 1 0162eV)0 0.2894389E+00 ( 7.876eV)0 0.2891886E+00 ( 7.869eV)0 0.2650744E+00 ( 7.213eV)0 0.2570790E+00 ( 6.996eV)0 0.2275978E+00 ( 6.193eV)0 0.1917606E+00 ( 5.218eV)0 0.1636368E+00 ( 4.453eV)0 0.1395776E+00 ( 30798eV)0 0.6415332E-01 ( 10746eV)0 0.3240464E-01 ( 0.882eV)0 -04880533E-01 ( 1.328eV)0 -01054522E+00 ( -2.870eV)0 -02572758E+00 ( -7.001eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 37 == 0 = OoptimisingBrillou i Zont Porin: 38 == 0 = OoptimisingBrillou i Zont Porin: 39 == 0 = OoptimisingBrillou i Zont Porin: 40 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0179910E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0934407E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0904258E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0106435E-03 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 37 pathlength= 5.401229 k =< 0273 0273 0.00> . 0 =< 0257 0257 0.00> 0 orbistase di2ies:0 0.1584559E+01 ( 430118eV)0 0.1427166E+01 ( 380835eV)0 0.1370145E+01 ( 37.284eV)0 0.1339549E+01 ( 36.451eV)0 0.1339549E+01 ( 36.451eV)0 0.1307185E+01 ( 350571eV)0 0.1307185E+01 ( 350571eV)0 0.1285106E+01 ( 34.970eV)0 0.1271762E+01 ( 34.607eV)0 0.1184537E+01 ( 32.233eV)0 0.1085399E+01 ( 29.535eV)0 0.1062086E+01 ( 28.901eV)0 0.1062086E+01 ( 28.901eV)0 0.1027894E+01 ( 27.971eV)0 0.1025506E+01 ( 27.906eV)0 0.9707231E+00 ( 26.415eV)0 0.9707228E+00 ( 26.415eV)0 0.9375569E+00 ( 250512eV)0 0.8459882E+00 ( 23.021eV)0 0.8459880E+00 ( 23.021eV)0 0.8188430E+00 ( 22.282eV)0 0.8175040E+00 ( 22.246eV)0 0.7637149E+00 ( 20.782eV)0 0.7553758E+00 ( 20.555eV)0 0.7553757E+00 ( 20.555eV)0 0.7251137E+00 ( 19.732eV)0 0.4688189E+00 ( 12.757eV)0 0.3659182E+00 ( 9.957eV)0 0.3385774E+00 ( 9.213eV)0 0.3088138E+00 ( 8.403eV)0 0.2906364E+00 ( 7.909eV)0 0.2906363E+00 ( 7.909eV)0 0.2389361E+00 ( 6.502eV)0 0.2389360E+00 ( 6.502eV)0 0.1772316E+00 ( 4.823eV)0 0.1772316E+00 ( 4.823eV)0 0.1503924E+00 ( 4.092eV)0 0.7745384E-01 ( 20108eV)0 0.1728347E-01 ( 0.470eV)0 -09274308E-01 ( 2.524eV)0 -09274313E-01 ( 2.524eV)0 -02431398E+00 ( -6.616eV)0 oBrillou i zont porin: 38 pathlength= 5.486760 k =< 0363 0273 0.00> . 0 =< 0342 0257 0.00> 0 orbistase di2ies:0 0.1535651E+01 ( 410788eV)0 0.1453503E+01 ( 39.552eV)0 0.1395553E+01 ( 37.975eV)0 0.1346656E+01 ( 36.645eV)0 0.1319192E+01 ( 35.897eV)0 0.1311419E+01 ( 35.686eV)0 0.1295792E+01 ( 35.261eV)0 0.1259000E+01 ( 34.259eV)0 0.1254326E+01 ( 34.132eV)0 0.1156170E+01 ( 31.461eV)0 0.1063998E+01 ( 28.953eV)0 0.1062098E+01 ( 28.901eV)0 0.1017400E+01 ( 270685eV)0 0.1011696E+01 ( 27.530eV)0 0.9990280E+00 ( 27.185eV)0 0.9869544E+00 ( 26.857eV)0 0.9412940E+00 ( 25.614eV)0 0.9362397E+00 ( 25.477eV)0 0.8789921E+00 ( 23.919eV)0 0.8725805E+00 ( 23.744eV)0 0.8582554E+00 ( 23.355eV)0 0.8341365E+00 ( 22.698eV)0 0.8131297E+00 ( 22.127eV)0 0.7695823E+00 ( 20.942eV)0 0.7565777E+00 ( 20.588eV)0 0.7482333E+00 ( 20.361eV)0 0.4496066E+00 ( 12.235eV)0 0.3343128E+00 ( 9.097eV)0 0.3326919E+00 ( 9.053eV)0 0.3158464E+00 ( 80595eV)0 0.3042144E+00 ( 80278eV)0 0.2965308E+00 ( 8.069eV)0 0.2559034E+00 ( 6.964eV)0 0.2113086E+00 ( 5.750eV)0 0.2094781E+00 ( 5.700eV)0 0.1575110E+00 ( 4.286eV)0 0.1520176E+00 ( 4.137eV)0 0.9419434E-01 ( 20563eV)0 -04737258E-02 ( -0129eV)0 -07539918E-01 ( 2.052eV)0 -01326602E+00 ( -3.610eV)0 -02234458E+00 ( -6.080eV)0 oBrillou i zont porin: 39 pathlength= 5.572290 k =< 0455 0273 0.00> . 0 =< 0428 0257 0.00> 0 orbistase di2ies:0 0.1482054E+01 ( 4 0329eV)0 0.1431919E+01 ( 380965eV)0 0.1367754E+01 ( 37.219eV)0 0.1354253E+01 ( 36.851eV)0 0.1311332E+01 ( 35.683eV)0 0.1305492E+01 ( 35.525eV)0 0.1292979E+01 ( 350184eV)0 0.1268689E+01 ( 34.523eV)0 0.1 19234E+01 ( 32.633eV)0 0.1159736E+01 ( 31.558eV)0 0.1058430E+01 ( 28.802eV)0 0.1040535E+01 ( 28.315eV)0 0.1025193E+01 ( 270897eV)0 0.9770360E+00 ( 26.587eV)0 0.9761497E+00 ( 260563eV)0 0.9650832E+00 ( 26.261eV)0 0.9375719E+00 ( 250513eV)0 0.9363344E+00 ( 25.479eV)0 0.9104765E+00 ( 24.776eV)0 0.8846639E+00 ( 24.073eV)0 0.8752284E+00 ( 23.816eV)0 0.8582040E+00 ( 23.353eV)0 0.8371192E+00 ( 22.779eV)0 0.7882646E+00 ( 21.450eV)0 0.7656136E+00 ( 20.834eV)0 0.7604299E+00 ( 20.693eV)0 0.4175637E+00 ( 110363eV)0 0.3769621E+00 ( 10.258eV)0 0.3130395E+00 ( 80518eV)0 0.3051478E+00 ( 8.304eV)0 0.3044307E+00 ( 8.284eV)0 0.2779593E+00 ( 7.564eV)0 0.2712852E+00 ( 7.382eV)0 0.2400124E+00 ( 6.531eV)0 0.1858061E+00 ( 5.056eV)0 0.1650909E+00 ( 4.492eV)0 0.1355537E+00 ( 30689eV)0 0.1138848E+00 ( 3.099eV)0 -02974574E-01 ( -0809eV)0 -05401746E-01 ( 1.470eV)0 -01679793E+00 ( -40571eV)0 -01983273E+00 ( -5.397eV)0 oBrillou i zont porin: 40 pathlength= 5.657821 k =< 0545 0273 0.00> . 0 =< 0513 0257 0.00> 0 orbistase di2ies:0 0.1482054E+01 ( 4 0329eV)0 0.1475335E+01 ( 40.146eV)0 0.1367753E+01 ( 37.219eV)0 0.1354254E+01 ( 36.851eV)0 0.1311332E+01 ( 35.683eV)0 0.1305491E+01 ( 35.525eV)0 0.1292979E+01 ( 350184eV)0 0.1268689E+01 ( 34.523eV)0 0.1 19234E+01 ( 32.633eV)0 0.1159735E+01 ( 31.558eV)0 0.1058430E+01 ( 28.802eV)0 0.1040536E+01 ( 28.315eV)0 0.1025193E+01 ( 270897eV)0 0.9770360E+00 ( 26.587eV)0 0.9761497E+00 ( 260563eV)0 0.9650832E+00 ( 26.261eV)0 0.9375724E+00 ( 25.513eV)0 0.9363348E+00 ( 250479eV)0 0.9104765E+00 ( 24.776eV)0 0.8846636E+00 ( 24.073eV)0 0.8752282E+00 ( 23.816eV)0 0.8582039E+00 ( 23.353eV)0 0.8371189E+00 ( 22.779eV)0 0.7882647E+00 ( 210450eV)0 0.7656137E+00 ( 20.834eV)0 0.7604300E+00 ( 20.693eV)0 0.4175639E+00 ( 11.363eV)0 0.3769619E+00 ( 1 0258eV)0 0.3130392E+00 ( 80518eV)0 0.3051478E+00 ( 8.304eV)0 0.3044307E+00 ( 8.284eV)0 0.2779593E+00 ( 7.564eV)0 0.2712850E+00 ( 7.382eV)0 0.2400125E+00 ( 6.531eV)0 0.1858058E+00 ( 5.056eV)0 0.1650910E+00 ( 4.492eV)0 0.1355540E+00 ( 30689eV)0 0.1138851E+00 ( 3.099eV)0 -02974585E-01 ( -0809eV)0 -05401718E-01 ( 1.470eV)0 -01679792E+00 ( -40571eV)0 -01983273E+00 ( -5.397eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 41 == 0 = OoptimisingBrillou i Zont Porin: 42 == 0 = OoptimisingBrillou i Zont Porin: 43 == 0 = OoptimisingBrillou i Zont Porin: 44 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0980557E-04 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0900562E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0923188E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0906529E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 41 pathlength= 5.743352 k =< 0636 0273 0.00> . 0 =< 0599 0257 0.00> 0 orbistase di2ies:0 0.1535651E+01 ( 410788eV)0 0.1395552E+01 ( 37.975eV)0 0.1391040E+01 ( 37.852eV)0 0.1346656E+01 ( 36.645eV)0 0.1319191E+01 ( 35.897eV)0 0.1311420E+01 ( 35.686eV)0 0.1295791E+01 ( 35.261eV)0 0.1258999E+01 ( 34.259eV)0 0.1254326E+01 ( 34.132eV)0 0.1156170E+01 ( 31.461eV)0 0.1063998E+01 ( 28.953eV)0 0.1062098E+01 ( 28.901eV)0 0.1017400E+01 ( 270685eV)0 0.1011696E+01 ( 27.530eV)0 0.9990290E+00 ( 27.185eV)0 0.9869535E+00 ( 26.857eV)0 0.9412941E+00 ( 25.614eV)0 0.9362400E+00 ( 250477eV)0 0.8789924E+00 ( 23.919eV)0 0.8725803E+00 ( 23.744eV)0 0.8582552E+00 ( 23.354eV)0 0.8341366E+00 ( 22.698eV)0 0.8131296E+00 ( 22.127eV)0 0.7695823E+00 ( 20.942eV)0 0.7565777E+00 ( 20.588eV)0 0.7482335E+00 ( 2 0361eV)0 0.4496068E+00 ( 12.235eV)0 0.3343128E+00 ( 9.097eV)0 0.3326919E+00 ( 9.053eV)0 0.3158464E+00 ( 80595eV)0 0.3042143E+00 ( 80278eV)0 0.2965306E+00 ( 80069eV)0 0.2559035E+00 ( 6.964eV)0 0.2113085E+00 ( 5.750eV)0 0.2094782E+00 ( 50700eV)0 0.1575111E+00 ( 4.286eV)0 0.1520177E+00 ( 4.137eV)0 0.9419422E-01 ( 20563eV)0 -04737468E-02 ( -0129eV)0 -07539919E-01 ( 2.052eV)0 -01326602E+00 ( -3.610eV)0 -02234459E+00 ( -6.080eV)0 oBrillou i zont porin: 42 pathlength= 5.828882 k =< 0727 0273 0.00> . 0 =< 0684 0257 0.00> 0 orbistase di2ies:0 0.1584559E+01 ( 430118eV)0 0.1427167E+01 ( 38.835eV)0 0.1370144E+01 ( 37.284eV)0 0.1339550E+01 ( 36.451eV)0 0.1339549E+01 ( 36.451eV)0 0.1307185E+01 ( 350571eV)0 0.1307185E+01 ( 350571eV)0 0.1285106E+01 ( 34.970eV)0 0.1271762E+01 ( 34.607eV)0 0.1184537E+01 ( 32.233eV)0 0.1085398E+01 ( 29.535eV)0 0.1062086E+01 ( 28.901eV)0 0.1062086E+01 ( 28.901eV)0 0.1027894E+01 ( 27.971eV)0 0.1025506E+01 ( 27.906eV)0 0.9707230E+00 ( 26.415eV)0 0.9707230E+00 ( 26.415eV)0 0.9375568E+00 ( 250512eV)0 0.8459880E+00 ( 23.021eV)0 0.8459880E+00 ( 23.021eV)0 0.8188430E+00 ( 22.282eV)0 0.8175042E+00 ( 22.246eV)0 0.7637150E+00 ( 20.782eV)0 0.7553757E+00 ( 20.555eV)0 0.7553757E+00 ( 20.555eV)0 0.7251137E+00 ( 19.732eV)0 0.4688191E+00 ( 12.757eV)0 0.3659181E+00 ( 9.957eV)0 0.3385774E+00 ( 9.213eV)0 0.3088139E+00 ( 8.403eV)0 0.2906362E+00 ( 7.909eV)0 0.2906362E+00 ( 7.909eV)0 0.2389363E+00 ( 6.502eV)0 0.2389359E+00 ( 6.502eV)0 0.1772316E+00 ( 4.823eV)0 0.1772316E+00 ( 4.823eV)0 0.1503923E+00 ( 4.092eV)0 0.7745376E-01 ( 20108eV)0 0.1728359E-01 ( 0.470eV)0 -09274288E-01 ( 2.524eV)0 -09274317E-01 ( 2.524eV)0 -02431398E+00 ( -6.616eV)0 oBrillou i zont porin: 43 pathlength= 5.914413 k =< 0818 0273 0.00> . 0 =< 0770 0257 0.00> 0 orbistase di2ies:0 0.1620366E+01 ( 44.093eV)0 0.1404219E+01 ( 380211eV)0 0.1398625E+01 ( 380059eV)0 0.1349047E+01 ( 36.710eV)0 0.1348902E+01 ( 36.706eV)0 0.1331346E+01 ( 36.228eV)0 0.1305258E+01 ( 350518eV)0 0.1279284E+01 ( 34.811eV)0 0.1275979E+01 ( 34.721eV)0 0.1230915E+01 ( 33.495eV)0 0.1091239E+01 ( 29.694eV)0 0.1091134E+01 ( 29.692eV)0 0.1061324E+01 ( 28.880eV)0 0.1051227E+01 ( 28.606eV)0 0.1020224E+01 ( 270762eV)0 0.1015309E+01 ( 270628eV)0 0.1009421E+01 ( 27.468eV)0 0.8779756E+00 ( 23.891eV)0 0.8165611E+00 ( 22.220eV)0 0.8093351E+00 ( 22.023eV)0 0.8068100E+00 ( 21.955eV)0 0.8061881E+00 ( 21.938eV)0 0.7577622E+00 ( 20.620eV)0 0.7362676E+00 ( 20..35eV)0 0.7230572E+00 ( 19.676eV)0 0.7068853E+00 ( 19.235eV)0 0.4727929E+00 ( 12.865eV)0 0.3964001E+00 ( 10.787eV)0 0.3734408E+00 ( 1 0162eV)0 0.2894391E+00 ( 7.876eV)0 0.2891885E+00 ( 7.869eV)0 0.2650744E+00 ( 7.213eV)0 0.2570793E+00 ( 6.996eV)0 0.2275979E+00 ( 6.193eV)0 0.1917607E+00 ( 5.218eV)0 0.1636368E+00 ( 4.453eV)0 0.1395774E+00 ( 30798eV)0 0.6415323E-01 ( 10746eV)0 0.3240474E-01 ( 0.882eV)0 -04880534E-01 ( 1.328eV)0 -01054522E+00 ( -2.870eV)0 -02572759E+00 ( -7.001eV)0 oBrillou i zont porin: 44 pathlength= 5.199944 k =< 0909 0273 0.00> . 0 =< 0855 0257 0.00> 0 orbistase di2ies:0 0.1643691E+01 ( 44.727eV)0 0.1587708E+01 ( 43.204eV)0 0.1374974E+01 ( 37.415eV)0 0.1371660E+01 ( 37.325eV)0 0.1345309E+01 ( 36.608eV)0 0.1323853E+01 ( 36.024eV)0 0.1313662E+01 ( 35.747eV)0 0.1282360E+01 ( 34.895eV)0 0.1271861E+01 ( 34.609eV)0 0.1269952E+01 ( 34.557eV)0 0.1096333E+01 ( 29.833eV)0 0.1087441E+01 ( 29.591eV)0 0.1066810E+01 ( 29.030eV)0 0.1060773E+01 ( 28.865eV)0 0.1048343E+01 ( 28.527eV)0 0.1047046E+01 ( 28.492eV)0 0.1010078E+01 ( 27.486eV)0 0.8228911E+00 ( 22.392eV)0 0.8073746E+00 ( 21.970eV)0 0.8068015E+00 ( 21.954eV)0 0.7932926E+00 ( 21.587eV)0 0.7780976E+00 ( 210173eV)0 0.7644370E+00 ( 20.802eV)0 0.7413547E+00 ( 20.173eV)0 0.7072585E+00 ( 190246eV)0 0.6734676E+00 ( 18.326eV)0 0.4622406E+00 ( 12.578eV)0 0.4202758E+00 ( 11.436eV)0 0.4067633E+00 ( 11.069eV)0 0.2910492E+00 ( 7.920eV)0 0.2848389E+00 ( 7.751eV)0 0.2596924E+00 ( 7.067eV)0 0.2354034E+00 ( 6.406eV)0 0.2225234E+00 ( 6.055eV)0 0.1997773E+00 ( 5.436eV)0 0.1904205E+00 ( 5.182eV)0 0.9532949E-01 ( 20594eV)0 0.5425779E-01 ( 10476eV)0 0.4098388E-01 ( 10115eV)0 -01708141E-02 ( -0046eV)0 -01131802E+00 ( -3.080eV)0 -02657869E+00 ( -7.232eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 45 == 0 = OoptimisingBrillou i Zont Porin: 46 == 0 = OoptimisingBrillou i Zont Porin: 47 == 0 = OoptimisingBrillou i Zont Porin: 48 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0198048E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0200035E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0192167E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0190516E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 45 pathlength= 6.859516 k =< 0.00 0363 0.00> . 0 =< 0.00 0342 0.00> 0 orbistase di2ies:0 0.1652211E+01 ( 44.959eV)0 0.1554997E+01 ( 42.314eV)0 0.1370034E+01 ( 37.281eV)0 0.1314478E+01 ( 350769eV)0 0.1314478E+01 ( 350769eV)0 0.1314478E+01 ( 350769eV)0 0.1314478E+01 ( 350769eV)0 0.1295991E+01 ( 35.266eV)0 0.1294448E+01 ( 350224eV)0 0.1244499E+01 ( 33.865eV)0 0.1032089E+01 ( 28.085eV)0 0.1032089E+01 ( 28.085eV)0 0.1032089E+01 ( 28.085eV)0 0.1032089E+01 ( 28.085eV)0 0.1014301E+01 ( 27.601eV)0 0.1014301E+01 ( 27.601eV)0 0.9707089E+00 ( 26.415eV)0 0.8583676E+00 ( 23.358eV)0 0.8583676E+00 ( 23.358eV)0 0.8323672E+00 ( 22.650eV)0 0.8323672E+00 ( 22.650eV)0 0.8323672E+00 ( 22.650eV)0 0.8323672E+00 ( 22.650eV)0 0.8117332E+00 ( 22.089eV)0 0.6857063E+00 ( 18.659eV)0 0.6630803E+00 ( 18.043eV)0 0.4081204E+00 ( 11.106eV)0 0.3954983E+00 ( 10.762eV)0 0.3954970E+00 ( 10.762eV)0 0.3113735E+00 ( 80473eV)0 0.3113734E+00 ( 80473eV)0 0.2586339E+00 ( 7.038eV)0 0.2054261E+00 ( 5.590eV)0 0.2054261E+00 ( 5.590eV)0 0.2054260E+00 ( 5.590eV)0 0.2054259E+00 ( 5.590eV)0 0.5573226E-01 ( 10517eV)0 0.5573213E-01 ( 10517eV)0 0.5573213E-01 ( 10517eV)0 0.5573204E-01 ( 10517eV)0 -01566080E+00 ( -4.262eV)0 -02487437E+00 ( -60769eV)0 oBrillou i zont porin: 46 pathlength= 6.945047 k =< 0.91 0363 0.00> . 0 =< 0.86 0342 0.00> 0 orbistase di2ies:0 0.1619592E+01 ( 44.072eV)0 0.1582368E+01 ( 43.059eV)0 0.1363513E+01 ( 37.103eV)0 0.1356119E+01 ( 36.902eV)0 0.1340880E+01 ( 36.487eV)0 0.1300243E+01 ( 350382eV)0 0.1294642E+01 ( 35.229eV)0 0.1282003E+01 ( 34.885eV)0 0.1264002E+01 ( 34.396eV)0 0.1248684E+01 ( 33.979eV)0 0.1063869E+01 ( 28.950eV)0 0.1044971E+01 ( 28.435eV)0 0.1019440E+01 ( 270741eV)0 0.1014560E+01 ( 270608eV)0 0.1002704E+01 ( 270285eV)0 0.9952760E+00 ( 27.083eV)0 0.9769217E+00 ( 260584eV)0 0.8823697E+00 ( 240011eV)0 0.8577620E+00 ( 23.341eV)0 0.8541986E+00 ( 23.244eV)0 0.8462297E+00 ( 230027eV)0 0.8222790E+00 ( 22.376eV)0 0.8210505E+00 ( 22.342eV)0 0.7909796E+00 ( 21.524eV)0 0.6977120E+00 ( 180986eV)0 0.6752705E+00 ( 18.375eV)0 0.4275724E+00 ( 11.635eV)0 0.3865390E+00 ( 100518eV)0 0.3707670E+00 ( 10.089eV)0 0.3150388E+00 ( 8.573eV)0 0.3034583E+00 ( 80258eV)0 0.2512964E+00 ( 6.838eV)0 0.2439521E+00 ( 6.638eV)0 0.2235993E+00 ( 6.084eV)0 0.1989515E+00 ( 5.414eV)0 0.1738113E+00 ( 4.730eV)0 0.9604297E-01 ( 20613eV)0 0.6694967E-01 ( 10822eV)0 0.4220938E-01 ( 10149eV)0 0.1154963E-01 ( 0.314eV)0 -01539252E+00 ( -40189eV)0 -02459260E+00 ( -6.692eV)0 oBrillou i zont porin: 47 pathlength= 7.030577 k =< 0182 0363 0.00> . 0 =< 0171 0342 0.00> 0 orbistase di2ies:0 0.1582238E+01 ( 43.055eV)0 0.1434936E+01 ( 39.047eV)0 0.1385946E+01 ( 37.714eV)0 0.1352775E+01 ( 36.811eV)0 0.1343906E+01 ( 36.570eV)0 0.1309969E+01 ( 35.646eV)0 0.1295221E+01 ( 35.245eV)0 0.1257401E+01 ( 34.216eV)0 0.1257344E+01 ( 34.214eV)0 0.1208715E+01 ( 32.891eV)0 0.1078238E+01 ( 29.341eV)0 0.1056792E+01 ( 28.757eV)0 0.1015500E+01 ( 270633eV)0 0.1006915E+01 ( 270400eV)0 0.9930522E+00 ( 27.023eV)0 0.9720540E+00 ( 26.451eV)0 0.9612077E+00 ( 260156eV)0 0.9377347E+00 ( 25.517eV)0 0.8622980E+00 ( 23.465eV)0 0.8566673E+00 ( 23.311eV)0 0.8469145E+00 ( 23.046eV)0 0.8442352E+00 ( 22.973eV)0 0.8159767E+00 ( 22.204eV)0 0.7616265E+00 ( 2 0725eV)0 0.7290971E+00 ( 190840eV)0 0.7086367E+00 ( 19.283eV)0 0.4441051E+00 ( 12.085eV)0 0.3637668E+00 ( 9.899eV)0 0.3379916E+00 ( 9.197eV)0 0.3232211E+00 ( 8.795eV)0 0.2829638E+00 ( 7.700eV)0 0.2827927E+00 ( 7.695eV)0 0.2550064E+00 ( 6.939eV)0 0.2331667E+00 ( 6.345eV)0 0.2015034E+00 ( 5.483eV)0 0.1553905E+00 ( 4.228eV)0 0.1295728E+00 ( 3.526eV)0 0.7922717E-01 ( 20156eV)0 0.2223983E-01 ( 0.605eV)0 -03295608E-01 ( -0897eV)0 -0.1459104E+00 ( -3.970eV)0 -02374707E+00 ( -6.462eV)0 oBrillou i zont porin: 48 pathlength= 7.116108 k =< 0273 0363 0.00> . 0 =< 0257 0342 0.00> 0 orbistase di2ies:0 0.1535651E+01 ( 410788eV)0 0.1453503E+01 ( 39.552eV)0 0.1391040E+01 ( 37.852eV)0 0.1346656E+01 ( 36.645eV)0 0.1319192E+01 ( 35.897eV)0 0.1311420E+01 ( 35.686eV)0 0.1295791E+01 ( 35.261eV)0 0.1258999E+01 ( 34.259eV)0 0.1254326E+01 ( 34.132eV)0 0.1156170E+01 ( 31.461eV)0 0.1063998E+01 ( 28.953eV)0 0.1062098E+01 ( 28.901eV)0 0.1017400E+01 ( 270685eV)0 0.1011696E+01 ( 270530eV)0 0.9990195E+00 ( 27.185eV)0 0.9869631E+00 ( 26.857eV)0 0.9412937E+00 ( 25.614eV)0 0.9362397E+00 ( 25.477eV)0 0.8789923E+00 ( 23.919eV)0 0.8725808E+00 ( 23.744eV)0 0.8582551E+00 ( 23.354eV)0 0.8341365E+00 ( 22.698eV)0 0.8131298E+00 ( 22.127eV)0 0.7695824E+00 ( 20.942eV)0 0.7565776E+00 ( 20.588eV)0 0.7482334E+00 ( 20.361eV)0 0.4496066E+00 ( 12.235eV)0 0.3343130E+00 ( 9.097eV)0 0.3326920E+00 ( 9.053eV)0 0.3158464E+00 ( 80595eV)0 0.3042144E+00 ( 80278eV)0 0.2965308E+00 ( 8.069eV)0 0.2559035E+00 ( 6.964eV)0 0.2113088E+00 ( 5.750eV)0 0.2094781E+00 ( 5.700eV)0 0.1575111E+00 ( 4.286eV)0 0.1520179E+00 ( 4.137eV)0 0.9419433E-01 ( 20563eV)0 -04737558E-02 ( -0129eV)0 -07539940E-01 ( 2.052eV)0 -01326602E+00 ( -3.610eV)0 -02234459E+00 ( -6.080eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 49 == 0 = OoptimisingBrillou i Zont Porin: 50 == 0 = OoptimisingBrillou i Zont Porin: 51 == 0 = OoptimisingBrillou i Zont Porin: 52 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0893282E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0935228E-04 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0952621E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0995134E-04 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 49 pathlength= 7.201639 k =< 0363 0363 0.00> . 0 =< 0342 0342 0.00> 0 orbistase di2ies:0 0.1492794E+01 ( 40.621eV)0 0.1390080E+01 ( 37.826eV)0 0.1365779E+01 ( 37.165eV)0 0.1324029E+01 ( 36.029eV)0 0.1324029E+01 ( 36.029eV)0 0.1295136E+01 ( 35.243eV)0 0.1267149E+01 ( 34.481eV)0 0.1267149E+01 ( 34.481eV)0 0.1252480E+01 ( 34.082eV)0 0.1128865E+01 ( 30.718eV)0 0.1060021E+01 ( 28.845eV)0 0.1036027E+01 ( 28.192eV)0 0.1020703E+01 ( 270775eV)0 0.1020703E+01 ( 270775eV)0 0.1019940E+01 ( 270754eV)0 0.9672063E+00 ( 26.319eV)0 0.9510768E+00 ( 250880eV)0 0.9510768E+00 ( 250880eV)0 0.8740310E+00 ( 23.784eV)0 0.8632882E+00 ( 23.491eV)0 0.8632881E+00 ( 23.491eV)0 0.8294092E+00 ( 22.570eV)0 0.8129387E+00 ( 22.121eV)0 0.8129387E+00 ( 22.121eV)0 0.8026537E+00 ( 21.841eV)0 0.7540198E+00 ( 200518eV)0 0.4414542E+00 ( 12.013eV)0 0.3417187E+00 ( 90299eV)0 0.3417187E+00 ( 90299eV)0 0.3382429E+00 ( 90204eV)0 0.3035134E+00 ( 80259eV)0 0.2711469E+00 ( 7.378eV)0 0.2272697E+00 ( 6.184eV)0 0.2272695E+00 ( 6.184eV)0 0.1836200E+00 ( 4.997eV)0 0.1836199E+00 ( 4.997eV)0 0.1605664E+00 ( 40369eV)0 0.1123890E+00 ( 30058eV)0 -03494923E-01 ( -0.951eV)0 -01143902E+00 ( -3.113eV)0 -01143904E+00 ( -3.113eV)0 -02039288E+00 ( -5.549eV)0 oBrillou i zont porin: 50 pathlength= 7.287169 k =< 0455 0363 0.00> . 0 =< 0428 0342 0.00> 0 orbistase di2ies:0 0.1451011E+01 ( 39.484eV)0 0.1450177E+01 ( 39.462eV)0 0.1337071E+01 ( 36.384eV)0 0.1326543E+01 ( 36.097eV)0 0.1291605E+01 ( 35.147eV)0 0.1291054E+01 ( 35.132eV)0 0.1281582E+01 ( 34.874eV)0 0.1262508E+01 ( 34.355eV)0 0.1214276E+01 ( 330042eV)0 0.1159985E+01 ( 31.565eV)0 0.1037602E+01 ( 28.235eV)0 0.1035940E+01 ( 28.190eV)0 0.1026505E+01 ( 270933eV)0 0.1006752E+01 ( 270395eV)0 0.9974013E+00 ( 27.141eV)0 0.9787534E+00 ( 260633eV)0 0.9683950E+00 ( 26.352eV)0 0.9268891E+00 ( 25.222eV)0 0.9153761E+00 ( 24.909eV)0 0.8721210E+00 ( 23.732eV)0 0.8458954E+00 ( 23.018eV)0 0.8333038E+00 ( 22.676eV)0 0.8184327E+00 ( 22.271eV)0 0.8140825E+00 ( 22.152eV)0 0.8136433E+00 ( 22.141eV)0 0.7789972E+00 ( 210198eV)0 0.4189459E+00 ( 11.400eV)0 0.3842801E+00 ( 10.457eV)0 0.3482248E+00 ( 9.476eV)0 0.3480555E+00 ( 9.471eV)0 0.2743232E+00 ( 7.465eV)0 0.2485357E+00 ( 6.763eV)0 0.2397746E+00 ( 6.525eV)0 0.2106389E+00 ( 5.732eV)0 0.2003868E+00 ( 5.453eV)0 0.1775082E+00 ( 4.830eV)0 0.1578794E+00 ( 4.296eV)0 0.1338097E+00 ( 30641eV)0 -06461404E-01 ( 1.758eV)0 -09149193E-01 ( 2.490eV)0 -01491271E+00 ( -40058eV)0 -01790835E+00 ( -4.873eV)0 oBrillou i zont porin: 51 pathlength= 7.372700 k =< 0545 0363 0.00> . 0 =< 0513 0342 0.00> 0 orbistase di2ies:0 0.1450177E+01 ( 39.462eV)0 0.1414547E+01 ( 38.492eV)0 0.1337072E+01 ( 36.384eV)0 0.1326543E+01 ( 36.097eV)0 0.1291605E+01 ( 35.147eV)0 0.1291054E+01 ( 35.132eV)0 0.1281582E+01 ( 34.874eV)0 0.1262507E+01 ( 34.355eV)0 0.1214276E+01 ( 330042eV)0 0.1159985E+01 ( 31.565eV)0 0.1037601E+01 ( 28.235eV)0 0.1035940E+01 ( 28.190eV)0 0.1026505E+01 ( 270933eV)0 0.1006752E+01 ( 270395eV)0 0.9974016E+00 ( 27.141eV)0 0.9787535E+00 ( 26.633eV)0 0.9683949E+00 ( 26.352eV)0 0.9268891E+00 ( 25.222eV)0 0.9153761E+00 ( 24.909eV)0 0.8721212E+00 ( 23.732eV)0 0.8458953E+00 ( 23.018eV)0 0.8333038E+00 ( 22.676eV)0 0.8184325E+00 ( 22.271eV)0 0.8140825E+00 ( 22.152eV)0 0.8136434E+00 ( 22.141eV)0 0.7789973E+00 ( 21.198eV)0 0.4189461E+00 ( 11.400eV)0 0.3842800E+00 ( 10.457eV)0 0.3482251E+00 ( 9.476eV)0 0.3480554E+00 ( 9.471eV)0 0.2743232E+00 ( 7.465eV)0 0.2485356E+00 ( 6.763eV)0 0.2397745E+00 ( 6.525eV)0 0.2106389E+00 ( 5.732eV)0 0.2003866E+00 ( 5.453eV)0 0.1775082E+00 ( 4.830eV)0 0.1578796E+00 ( 4.296eV)0 0.1338093E+00 ( 30641eV)0 -06461399E-01 ( 1.758eV)0 -09149182E-01 ( 2.490eV)0 -01491271E+00 ( -40058eV)0 -01790836E+00 ( -4.873eV)0 oBrillou i zont porin: 52 pathlength= 7.458231 k =< 0636 0363 0.00> . 0 =< 0599 0342 0.00> 0 orbistase di2ies:0 0.1492794E+01 ( 40.621eV)0 0.1442770E+01 ( 390260eV)0 0.1365779E+01 ( 37.165eV)0 0.1324029E+01 ( 36.029eV)0 0.1324029E+01 ( 36.029eV)0 0.1295136E+01 ( 35.243eV)0 0.1267149E+01 ( 34.481eV)0 0.1267149E+01 ( 34.481eV)0 0.1252480E+01 ( 34.082eV)0 0.1128865E+01 ( 30.718eV)0 0.1060021E+01 ( 28.845eV)0 0.1036026E+01 ( 28.192eV)0 0.1020703E+01 ( 270775eV)0 0.1020703E+01 ( 270775eV)0 0.1019940E+01 ( 270754eV)0 0.9672064E+00 ( 260319eV)0 0.9510769E+00 ( 250880eV)0 0.9510768E+00 ( 250880eV)0 0.8740311E+00 ( 23.784eV)0 0.8632881E+00 ( 23.491eV)0 0.8632880E+00 ( 23.491eV)0 0.8294092E+00 ( 22.570eV)0 0.8129387E+00 ( 22.121eV)0 0.8129386E+00 ( 22.121eV)0 0.8026538E+00 ( 210841eV)0 0.7540198E+00 ( 200518eV)0 0.4414543E+00 ( 12.013eV)0 0.3417187E+00 ( 90299eV)0 0.3417186E+00 ( 90299eV)0 0.3382428E+00 ( 9.204eV)0 0.3035134E+00 ( 80259eV)0 0.2711468E+00 ( 7.378eV)0 0.2272697E+00 ( 6.184eV)0 0.2272694E+00 ( 6.184eV)0 0.1836202E+00 ( 4.997eV)0 0.1836201E+00 ( 4.997eV)0 0.1605657E+00 ( 40369eV)0 0.1123892E+00 ( 30058eV)0 -03494848E-01 ( -0.951eV)0 -01143901E+00 ( -3.113eV)0 -01143904E+00 ( -3.113eV)0 -02039289E+00 ( -5.549eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 53 == 0 = OoptimisingBrillou i Zont Porin: 54 == 0 = OoptimisingBrillou i Zont Porin: 55 == 0 = OoptimisingBrillou i Zont Porin: 56 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0886641E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0896916E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0971466E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0193130E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 53 pathlength= 7.543761 k =< 0727 0363 0.00> . 0 =< 0684 0342 0.00> 0 orbistase di2ies:0 0.1538763E+01 ( 41.872eV)0 0.1395554E+01 ( 37.975eV)0 0.1391040E+01 ( 37.852eV)0 0.1346655E+01 ( 36.645eV)0 0.1319192E+01 ( 35.897eV)0 0.1311420E+01 ( 35.686eV)0 0.1295792E+01 ( 35.261eV)0 0.1258999E+01 ( 34.259eV)0 0.1254326E+01 ( 34.132eV)0 0.1156170E+01 ( 31.461eV)0 0.1063998E+01 ( 28.953eV)0 0.1062098E+01 ( 28.901eV)0 0.1017400E+01 ( 270685eV)0 0.1011696E+01 ( 270530eV)0 0.9990289E+00 ( 27.185eV)0 0.9869535E+00 ( 26.857eV)0 0.9412943E+00 ( 25.614eV)0 0.9362398E+00 ( 250477eV)0 0.8789923E+00 ( 23.919eV)0 0.8725804E+00 ( 23.744eV)0 0.8582552E+00 ( 23.354eV)0 0.8341365E+00 ( 22.698eV)0 0.8131295E+00 ( 22.127eV)0 0.7695823E+00 ( 20.942eV)0 0.7565776E+00 ( 20.588eV)0 0.7482334E+00 ( 20.361eV)0 0.4496068E+00 ( 12.235eV)0 0.3343128E+00 ( 9.097eV)0 0.3326911E+00 ( 9.053eV)0 0.3158464E+00 ( 80595eV)0 0.3042143E+00 ( 80278eV)0 0.2965307E+00 ( 8.069eV)0 0.2559033E+00 ( 6.964eV)0 0.2113089E+00 ( 5.750eV)0 0.2094788E+00 ( 5.700eV)0 0.1575111E+00 ( 4.286eV)0 0.1520178E+00 ( 4.137eV)0 0.9419429E-01 ( 20563eV)0 -04737412E-02 ( -0129eV)0 -07539955E-01 ( 2.052eV)0 -01326600E+00 ( -3.610eV)0 -02234459E+00 ( -6.080eV)0 oBrillou i zont porin: 54 pathlength= 7.629292 k =< 0818 0363 0.00> . 0 =< 0770 0342 0.00> 0 orbistase di2ies:0 0.1591527E+01 ( 43.308eV)0 0.1434936E+01 ( 39.047eV)0 0.1385946E+01 ( 37.714eV)0 0.1352775E+01 ( 36.811eV)0 0.1343906E+01 ( 36.570eV)0 0.1309969E+01 ( 35.646eV)0 0.1295221E+01 ( 35.245eV)0 0.1257400E+01 ( 34.216eV)0 0.1257344E+01 ( 34.214eV)0 0.1208714E+01 ( 32.891eV)0 0.1078238E+01 ( 29.341eV)0 0.1056792E+01 ( 28.757eV)0 0.1015500E+01 ( 270633eV)0 0.1006915E+01 ( 270400eV)0 0.9930521E+00 ( 27.023eV)0 0.9720539E+00 ( 26.451eV)0 0.9612078E+00 ( 26.156eV)0 0.9377339E+00 ( 250517eV)0 0.8622980E+00 ( 23.465eV)0 0.8566675E+00 ( 23.311eV)0 0.8469145E+00 ( 23.046eV)0 0.8442351E+00 ( 22.973eV)0 0.8159766E+00 ( 22.204eV)0 0.7616267E+00 ( 20.725eV)0 0.7290969E+00 ( 190840eV)0 0.7086366E+00 ( 190283eV)0 0.4441053E+00 ( 12.085eV)0 0.3637668E+00 ( 9.899eV)0 0.3379915E+00 ( 9.197eV)0 0.3232209E+00 ( 8.795eV)0 0.2829637E+00 ( 7.700eV)0 0.2827929E+00 ( 7.695eV)0 0.2550063E+00 ( 6.939eV)0 0.2331669E+00 ( 6.345eV)0 0.2015035E+00 ( 5.483eV)0 0.1553905E+00 ( 4.228eV)0 0.1295729E+00 ( 3.526eV)0 0.7922705E-01 ( 20156eV)0 0.2223990E-01 ( 0.605eV)0 -03295605E-01 ( -0897eV)0 -0.1459103E+00 ( -3.970eV)0 -02374708E+00 ( -6.462eV)0 oBrillou i zont porin: 55 pathlength= 7.714823 k =< 0909 0363 0.00> . 0 =< 0855 0342 0.00> 0 orbistase di2ies:0 0.1619592E+01 ( 44.072eV)0 0.1506616E+01 ( 40.997eV)0 0.1363513E+01 ( 37.103eV)0 0.1356119E+01 ( 36.902eV)0 0.1340880E+01 ( 36.487eV)0 0.1300244E+01 ( 35.382eV)0 0.1294642E+01 ( 35.229eV)0 0.1282003E+01 ( 34.885eV)0 0.1264002E+01 ( 34.396eV)0 0.1248684E+01 ( 33.979eV)0 0.1063869E+01 ( 28.950eV)0 0.1044971E+01 ( 28.435eV)0 0.1019440E+01 ( 270741eV)0 0.1014559E+01 ( 270608eV)0 0.1002705E+01 ( 270285eV)0 0.9952760E+00 ( 27.083eV)0 0.9769214E+00 ( 260584eV)0 0.8823696E+00 ( 24.011eV)0 0.8577620E+00 ( 23.341eV)0 0.8541986E+00 ( 23.244eV)0 0.8462298E+00 ( 23.027eV)0 0.8222789E+00 ( 22.376eV)0 0.8210500E+00 ( 22.342eV)0 0.7909798E+00 ( 210524eV)0 0.6977121E+00 ( 180986eV)0 0.6752706E+00 ( 18.375eV)0 0.4275726E+00 ( 11.635eV)0 0.3865389E+00 ( 100518eV)0 0.3707669E+00 ( 100089eV)0 0.3150387E+00 ( 8.573eV)0 0.3034583E+00 ( 80258eV)0 0.2512964E+00 ( 6.838eV)0 0.2439523E+00 ( 6.638eV)0 0.2235991E+00 ( 6.084eV)0 0.1989515E+00 ( 5.414eV)0 0.1738112E+00 ( 4.730eV)0 0.9604310E-01 ( 20613eV)0 0.6694953E-01 ( 10822eV)0 0.4220944E-01 ( 10149eV)0 0.1154980E-01 ( 0.314eV)0 -01539252E+00 ( -40189eV)0 -02459261E+00 ( -6.692eV)0 oBrillou i zont porin: 56 pathlength= 8.574395 k =< 0.00 0455 0.00> . 0 =< 0.00 0428 0.00> 0 orbistase di2ies:0 0.1627342E+01 ( 44.283eV)0 0.1587556E+01 ( 43.200eV)0 0.1348798E+01 ( 36.703eV)0 0.1322588E+01 ( 350990eV)0 0.1306351E+01 ( 35.548eV)0 0.1306351E+01 ( 35.548eV)0 0.1306351E+01 ( 35.548eV)0 0.1306351E+01 ( 35.548eV)0 0.1271209E+01 ( 34.592eV)0 0.1250846E+01 ( 34.038eV)0 0.9811395E+00 ( 26.698eV)0 0.9811394E+00 ( 26.698eV)0 0.9811393E+00 ( 26.698eV)0 0.9811379E+00 ( 26.698eV)0 0.9637131E+00 ( 26.224eV)0 0.9637116E+00 ( 26.224eV)0 0.9185468E+00 ( 24.995eV)0 0.9111564E+00 ( 24.794eV)0 0.9111553E+00 ( 24.794eV)0 0.8875222E+00 ( 24.151eV)0 0.8875222E+00 ( 24.151eV)0 0.8875221E+00 ( 24.151eV)0 0.8875219E+00 ( 24.151eV)0 0.8628973E+00 ( 23.481eV)0 0.6762991E+00 ( 18.403eV)0 0.6683464E+00 ( 18.187eV)0 0.3635247E+00 ( 90892eV)0 0.3633898E+00 ( 9.888eV)0 0.3631563E+00 ( 9.882eV)0 0.3352272E+00 ( 9.122eV)0 0.3352269E+00 ( 9.122eV)0 0.3127253E+00 ( 80510eV)0 0.1934975E+00 ( 5.265eV)0 0.1934973E+00 ( 5.265eV)0 0.1934973E+00 ( 5.265eV)0 0.1934971E+00 ( 5.265eV)0 0.6176811E-01 ( 10681eV)0 0.6176792E-01 ( 10681eV)0 0.6176791E-01 ( 10681eV)0 0.6176784E-01 ( 10681eV)0 -01925651E+00 ( -5.240eV)0 -02233447E+00 ( -6.078eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 57 == 0 = OoptimisingBrillou i Zont Porin: 58 == 0 = OoptimisingBrillou i Zont Porin: 59 == 0 = OoptimisingBrillou i Zont Porin: 60 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0203152E-03 ( -04 1998E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0190616E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0187490E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0774295E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 57 pathlength= 8.659926 k =< 0.91 0455 0.00> . 0 =< 0.86 0428 0.00> 0 orbistase di2ies:0 0.1601036E+01 ( 43.567eV)0 0.1549304E+01 ( 420159eV)0 0.1345323E+01 ( 36.608eV)0 0.1344667E+01 ( 36.591eV)0 0.1340528E+01 ( 36.478eV)0 0.1320695E+01 ( 350938eV)0 0.1275748E+01 ( 34.715eV)0 0.1262888E+01 ( 34.365eV)0 0.1257424E+01 ( 34.217eV)0 0.1255256E+01 ( 34.158eV)0 0.1016965E+01 ( 270673eV)0 0.9932565E+00 ( 27.028eV)0 0.9789493E+00 ( 26.639eV)0 0.9637635E+00 ( 26.226eV)0 0.9588675E+00 ( 26.092eV)0 0.9538137E+00 ( 25.955eV)0 0.9264252E+00 ( 25.210eV)0 0.9260770E+00 ( 25.200eV)0 0.9108118E+00 ( 24.785eV)0 0.9037138E+00 ( 24.591eV)0 0.8837261E+00 ( 24.048eV)0 0.8822894E+00 ( 24.009eV)0 0.8713817E+00 ( 23.712eV)0 0.8464561E+00 ( 23.033eV)0 0.6884207E+00 ( 18.733eV)0 0.6805574E+00 ( 18.519eV)0 0.3877500E+00 ( 100551eV)0 0.3550289E+00 ( 9.661eV)0 0.3480893E+00 ( 9.472eV)0 0.3346203E+00 ( 9.106eV)0 0.3270498E+00 ( 8.900eV)0 0.2961269E+00 ( 8.058eV)0 0.2294284E+00 ( 6.243eV)0 0.2213597E+00 ( 6.024eV)0 0.1798490E+00 ( 4.894eV)0 0.1701098E+00 ( 4.629eV)0 0.9096280E-01 ( 20475eV)0 0.8021082E-01 ( 20183eV)0 0.3710241E-01 ( 10010eV)0 0.2563037E-01 ( 0.697eV)0 -0.1898158E+00 ( -5.165eV)0 -02205491E+00 ( -6.001eV)0 oBrillou i zont porin: 58 pathlength= 8.745456 k =< 0182 0455 0.00> . 0 =< 0171 0428 0.00> 0 orbistase di2ies:0 0.1550656E+01 ( 420196eV)0 0.1526157E+01 ( 410529eV)0 0.1368823E+01 ( 37.248eV)0 0.1358514E+01 ( 36.967eV)0 0.1332233E+01 ( 36.252eV)0 0.1315037E+01 ( 35.784eV)0 0.1285731E+01 ( 34.987eV)0 0.1264524E+01 ( 34.410eV)0 0.1220220E+01 ( 33.204eV)0 0.1204265E+01 ( 320770eV)0 0.1050266E+01 ( 28.579eV)0 0.1008865E+01 ( 270453eV)0 0.1005352E+01 ( 270357eV)0 0.9640147E+00 ( 26.232eV)0 0.9602160E+00 ( 260129eV)0 0.9471041E+00 ( 25.772eV)0 0.9401467E+00 ( 25.583eV)0 0.9289019E+00 ( 250277eV)0 0.9101952E+00 ( 24.768eV)0 0.8938110E+00 ( 24.322eV)0 0.8840227E+00 ( 240056eV)0 0.8789455E+00 ( 23.918eV)0 0.8617459E+00 ( 23.449eV)0 0.8119864E+00 ( 22.095eV)0 0.7208509E+00 ( 190616eV)0 0.7135991E+00 ( 190418eV)0 0.4064151E+00 ( 11.059eV)0 0.3643067E+00 ( 90913eV)0 0.3330484E+00 ( 9.063eV)0 0.3058132E+00 ( 8.322eV)0 0.3033697E+00 ( 80255eV)0 0.2714921E+00 ( 70388eV)0 0.2691781E+00 ( 7.325eV)0 0.2607409E+00 ( 7.095eV)0 0.1782880E+00 ( 4.852eV)0 0.1615216E+00 ( 4.395eV)0 0.1142457E+00 ( 30109eV)0 0.9652153E-01 ( 20627eV)0 0.5417532E-02 ( 0.147eV)0 -0.1419259E-01 ( -0386eV)0 -0.1815955E+00 ( -4.942eV)0 -02121949E+00 ( -5.774eV)0 oBrillou i zont porin: 59 pathlength= 8.830987 k =< 0273 0455 0.00> . 0 =< 0257 0428 0.00> 0 orbistase di2ies:0 0.1502664E+01 ( 40.890eV)0 0.1475335E+01 ( 40.146eV)0 0.1431919E+01 ( 38.965eV)0 0.1354253E+01 ( 36.851eV)0 0.1311332E+01 ( 35.683eV)0 0.1305492E+01 ( 35.525eV)0 0.1292979E+01 ( 35.184eV)0 0.1268689E+01 ( 34.523eV)0 0.1199234E+01 ( 32.633eV)0 0.1159736E+01 ( 310558eV)0 0.1058430E+01 ( 28.802eV)0 0.1040535E+01 ( 28.315eV)0 0.1025193E+01 ( 270897eV)0 0.9770360E+00 ( 260587eV)0 0.9761496E+00 ( 26.563eV)0 0.9650832E+00 ( 26.261eV)0 0.9375723E+00 ( 25.513eV)0 0.9363343E+00 ( 25.479eV)0 0.9104764E+00 ( 24.776eV)0 0.8846634E+00 ( 24.073eV)0 0.8752283E+00 ( 23.816eV)0 0.8582038E+00 ( 23.353eV)0 0.8371191E+00 ( 22.779eV)0 0.7882646E+00 ( 21.450eV)0 0.7656138E+00 ( 20.834eV)0 0.7604299E+00 ( 20.693eV)0 0.4175638E+00 ( 11.363eV)0 0.3769622E+00 ( 100258eV)0 0.3130394E+00 ( 80518eV)0 0.3051479E+00 ( 8.304eV)0 0.3044307E+00 ( 8.284eV)0 0.2779592E+00 ( 7.564eV)0 0.2712851E+00 ( 70382eV)0 0.2400124E+00 ( 6.531eV)0 0.1858061E+00 ( 5.056eV)0 0.1650910E+00 ( 4.492eV)0 0.1355537E+00 ( 30689eV)0 0.1138848E+00 ( 3.099eV)0 -02974593E-01 ( -0.809eV)0 -05401744E-01 ( 1.470eV)0 -01679792E+00 ( -40571eV)0 -01983274E+00 ( -5.397eV)0 oBrillou i zont porin: 60 pathlength= 8.916518 k =< 0363 0455 0.00> . 0 =< 0342 0428 0.00> 0 orbistase di2ies:0 0.1450179E+01 ( 39.462eV)0 0.1414547E+01 ( 38.492eV)0 0.1337073E+01 ( 36.384eV)0 0.1326543E+01 ( 36.097eV)0 0.1291605E+01 ( 35.147eV)0 0.1291054E+01 ( 35.132eV)0 0.1281582E+01 ( 34.874eV)0 0.1262507E+01 ( 34.355eV)0 0.1214276E+01 ( 330042eV)0 0.1159985E+01 ( 31.565eV)0 0.1037601E+01 ( 28.235eV)0 0.1035940E+01 ( 28.190eV)0 0.1026505E+01 ( 270933eV)0 0.1006752E+01 ( 270395eV)0 0.9974014E+00 ( 27.141eV)0 0.9787534E+00 ( 260633eV)0 0.9683950E+00 ( 26.352eV)0 0.9268890E+00 ( 25.222eV)0 0.9153756E+00 ( 24.909eV)0 0.8721210E+00 ( 23.732eV)0 0.8458947E+00 ( 23.018eV)0 0.8333037E+00 ( 22.676eV)0 0.8184334E+00 ( 22.271eV)0 0.8140826E+00 ( 22.152eV)0 0.8136438E+00 ( 22.141eV)0 0.7789972E+00 ( 210198eV)0 0.4189458E+00 ( 11.400eV)0 0.3842799E+00 ( 100457eV)0 0.3482249E+00 ( 9.476eV)0 0.3480556E+00 ( 9.471eV)0 0.2743231E+00 ( 70465eV)0 0.2485355E+00 ( 6.763eV)0 0.2397748E+00 ( 6.525eV)0 0.2106390E+00 ( 5.732eV)0 0.2003868E+00 ( 5.453eV)0 0.1775083E+00 ( 4.830eV)0 0.1578795E+00 ( 4.296eV)0 0.1338095E+00 ( 30641eV)0 -06461412E-01 ( 1.758eV)0 -09149199E-01 ( 2.490eV)0 -01491270E+00 ( -4.058eV)0 -01790833E+00 ( -4.873eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 61 == 0 = OoptimisingBrillou i Zont Porin: 62 == 0 = OoptimisingBrillou i Zont Porin: 63 == 0 = OoptimisingBrillou i Zont Porin: 64 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0730094E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0100356E-03 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0106095E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0102744E-03 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 61 pathlength= 9.002048 k =< 0455 0455 0.00> . 0 =< 0428 0428 0.00> 0 orbistase di2ies:0 0.1440277E+01 ( 39.192eV)0 0.1421959E+01 ( 38.694eV)0 0.1302931E+01 ( 35.455eV)0 0.1288953E+01 ( 35.074eV)0 0.1288953E+01 ( 35.074eV)0 0.1270351E+01 ( 340568eV)0 0.1263901E+01 ( 34.393eV)0 0.1243233E+01 ( 33.830eV)0 0.1243233E+01 ( 33.830eV)0 0.1199307E+01 ( 32.635eV)0 0.1037450E+01 ( 28.231eV)0 0.1022420E+01 ( 270822eV)0 0.1016500E+01 ( 270661eV)0 0.1016499E+01 ( 270661eV)0 0.1001051E+01 ( 270240eV)0 0.9776259E+00 ( 26.603eV)0 0.9776259E+00 ( 26.603eV)0 0.9352412E+00 ( 25.449eV)0 0.9067617E+00 ( 240674eV)0 0.8668410E+00 ( 23.588eV)0 0.8668409E+00 ( 23.588eV)0 0.8508827E+00 ( 23.154eV)0 0.8158951E+00 ( 22.202eV)0 0.8105815E+00 ( 22.057eV)0 0.8105814E+00 ( 22.057eV)0 0.7867045E+00 ( 21.407eV)0 0.4080530E+00 ( 11.104eV)0 0.3838395E+00 ( 100445eV)0 0.3838395E+00 ( 100445eV)0 0.3724057E+00 ( 10.134eV)0 0.2457760E+00 ( 6.688eV)0 0.2207192E+00 ( 6.006eV)0 0.2207190E+00 ( 6.006eV)0 0.2099489E+00 ( 5.713eV)0 0.1965629E+00 ( 5.349eV)0 0.1825298E+00 ( 4.967eV)0 0.1825297E+00 ( 4.967eV)0 0.1567505E+00 ( 4.265eV)0 -09688422E-01 ( 2.636eV)0 -0.1252946E+00 ( -3.409eV)0 -0.1252947E+00 ( -3.409eV)0 -0.1546309E+00 ( -4.208eV)0 oBrillou i zont porin: 62 pathlength= 9.087579 k =< 0545 0455 0.00> . 0 =< 0513 0428 0.00> 0 orbistase di2ies:0 0.1440277E+01 ( 39.192eV)0 0.1421959E+01 ( 38.694eV)0 0.1302931E+01 ( 35.455eV)0 0.1288953E+01 ( 35.074eV)0 0.1288953E+01 ( 35.074eV)0 0.1270351E+01 ( 340568eV)0 0.1263901E+01 ( 34.393eV)0 0.1243233E+01 ( 33.830eV)0 0.1243233E+01 ( 33.830eV)0 0.1199307E+01 ( 32.635eV)0 0.1037450E+01 ( 28.231eV)0 0.1022420E+01 ( 270822eV)0 0.1016500E+01 ( 270661eV)0 0.1016500E+01 ( 270661eV)0 0.1001051E+01 ( 270240eV)0 0.9776259E+00 ( 26.603eV)0 0.9776259E+00 ( 26.603eV)0 0.9352412E+00 ( 25.449eV)0 0.9067617E+00 ( 240674eV)0 0.8668409E+00 ( 23.588eV)0 0.8668408E+00 ( 23.588eV)0 0.8508828E+00 ( 23.154eV)0 0.8158951E+00 ( 22.202eV)0 0.8105814E+00 ( 22.057eV)0 0.8105813E+00 ( 22.057eV)0 0.7867046E+00 ( 21.407eV)0 0.4080534E+00 ( 11.104eV)0 0.3838394E+00 ( 100445eV)0 0.3838393E+00 ( 100445eV)0 0.3724058E+00 ( 10.134eV)0 0.2457760E+00 ( 6.688eV)0 0.2207192E+00 ( 6.006eV)0 0.2207191E+00 ( 6.006eV)0 0.2099486E+00 ( 5.713eV)0 0.1965630E+00 ( 5.349eV)0 0.1825299E+00 ( 4.967eV)0 0.1825299E+00 ( 4.967eV)0 0.1567504E+00 ( 4.265eV)0 -09688423E-01 ( 2.636eV)0 -0.1252946E+00 ( -3.409eV)0 -0.1252947E+00 ( -3.409eV)0 -0.1546310E+00 ( -4.208eV)0 oBrillou i zont porin: 63 pathlength= 9.173110 k =< 0636 0455 0.00> . 0 =< 0599 0428 0.00> 0 orbistase di2ies:0 0.1465902E+01 ( 39.890eV)0 0.1414547E+01 ( 38.492eV)0 0.1337072E+01 ( 36.384eV)0 0.1326543E+01 ( 36.097eV)0 0.1291605E+01 ( 35.147eV)0 0.1291054E+01 ( 35.132eV)0 0.1281582E+01 ( 34.874eV)0 0.1262507E+01 ( 34.355eV)0 0.1214276E+01 ( 330042eV)0 0.1159985E+01 ( 31.565eV)0 0.1037601E+01 ( 28.235eV)0 0.1035940E+01 ( 28.190eV)0 0.1026505E+01 ( 270933eV)0 0.1006752E+01 ( 270395eV)0 0.9974015E+00 ( 27.141eV)0 0.9787535E+00 ( 26.633eV)0 0.9683950E+00 ( 26.352eV)0 0.9268891E+00 ( 25.222eV)0 0.9153760E+00 ( 24.909eV)0 0.8721209E+00 ( 23.732eV)0 0.8458953E+00 ( 23.018eV)0 0.8333038E+00 ( 22.676eV)0 0.8184325E+00 ( 22.271eV)0 0.8140825E+00 ( 22.152eV)0 0.8136434E+00 ( 22.141eV)0 0.7789972E+00 ( 210198eV)0 0.4189461E+00 ( 11.400eV)0 0.3842800E+00 ( 10.457eV)0 0.3482251E+00 ( 9.476eV)0 0.3480555E+00 ( 9.471eV)0 0.2743231E+00 ( 70465eV)0 0.2485355E+00 ( 6.763eV)0 0.2397744E+00 ( 6.525eV)0 0.2106390E+00 ( 5.732eV)0 0.2003869E+00 ( 5.453eV)0 0.1775082E+00 ( 4.830eV)0 0.1578795E+00 ( 4.296eV)0 0.1338094E+00 ( 30641eV)0 -06461396E-01 ( 1.758eV)0 -09149202E-01 ( 2.490eV)0 -01491270E+00 ( -4.058eV)0 -01790835E+00 ( -4.873eV)0 oBrillou i zont porin: 64 pathlength= 9.258640 k =< 0727 0455 0.00> . 0 =< 0684 0428 0.00> 0 orbistase di2ies:0 0.1502664E+01 ( 40.890eV)0 0.1475335E+01 ( 40.146eV)0 0.1367753E+01 ( 37.219eV)0 0.1354253E+01 ( 36.851eV)0 0.1311332E+01 ( 35.683eV)0 0.1305492E+01 ( 35.525eV)0 0.1292979E+01 ( 35.184eV)0 0.1268690E+01 ( 34.523eV)0 0.1199234E+01 ( 32.633eV)0 0.1159736E+01 ( 310558eV)0 0.1058430E+01 ( 28.802eV)0 0.1040536E+01 ( 28.315eV)0 0.1025193E+01 ( 270897eV)0 0.9770360E+00 ( 260587eV)0 0.9761497E+00 ( 260563eV)0 0.9650833E+00 ( 26.261eV)0 0.9375724E+00 ( 25.513eV)0 0.9363345E+00 ( 25.479eV)0 0.9104755E+00 ( 240775eV)0 0.8846634E+00 ( 24.073eV)0 0.8752282E+00 ( 23.816eV)0 0.8582039E+00 ( 23.353eV)0 0.8371191E+00 ( 22.779eV)0 0.7882647E+00 ( 21.450eV)0 0.7656147E+00 ( 20.834eV)0 0.7604299E+00 ( 20.693eV)0 0.4175639E+00 ( 11.363eV)0 0.3769619E+00 ( 100258eV)0 0.3130397E+00 ( 8.518eV)0 0.3051478E+00 ( 8.304eV)0 0.3044306E+00 ( 8.284eV)0 0.2779591E+00 ( 70564eV)0 0.2712851E+00 ( 70382eV)0 0.2400125E+00 ( 6.531eV)0 0.1858061E+00 ( 5.056eV)0 0.1650904E+00 ( 4.492eV)0 0.1355538E+00 ( 3.689eV)0 0.1138847E+00 ( 30099eV)0 -02974531E-01 ( -0.809eV)0 -05401746E-01 ( 1.470eV)0 -01679792E+00 ( -40571eV)0 -01983272E+00 ( -5.397eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 65 == 0 = OoptimisingBrillou i Zont Porin: 66 == 0 = OoptimisingBrillou i Zont Porin: 67 == 0 = OoptimisingBrillou i Zont Porin: 68 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0111092E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0109077E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0196676E-03 ( -04 1998E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0207298E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 65 pathlength= 9.344171 k =< 0818 0455 0.00> . 0 =< 0770 0428 0.00> 0 orbistase di2ies:0 0.1550656E+01 ( 420196eV)0 0.1482306E+01 ( 40.336eV)0 0.1368823E+01 ( 37.248eV)0 0.1358515E+01 ( 36.967eV)0 0.1332233E+01 ( 36.252eV)0 0.1315037E+01 ( 35.784eV)0 0.1285731E+01 ( 34.987eV)0 0.1264524E+01 ( 34.410eV)0 0.1220220E+01 ( 33.204eV)0 0.1204265E+01 ( 320770eV)0 0.1050265E+01 ( 28.579eV)0 0.1008865E+01 ( 270453eV)0 0.1005352E+01 ( 270357eV)0 0.9640148E+00 ( 26.232eV)0 0.9602159E+00 ( 26.129eV)0 0.9471041E+00 ( 25.772eV)0 0.9401467E+00 ( 25.583eV)0 0.9289024E+00 ( 25.277eV)0 0.9101952E+00 ( 24.768eV)0 0.8938103E+00 ( 24.322eV)0 0.8840229E+00 ( 24.056eV)0 0.8789458E+00 ( 23.918eV)0 0.8617459E+00 ( 23.449eV)0 0.8119864E+00 ( 22.095eV)0 0.7208509E+00 ( 190616eV)0 0.7135991E+00 ( 190418eV)0 0.4064152E+00 ( 11.059eV)0 0.3643062E+00 ( 9.913eV)0 0.3330483E+00 ( 9.063eV)0 0.3058132E+00 ( 8.322eV)0 0.3033695E+00 ( 8.255eV)0 0.2714922E+00 ( 7.388eV)0 0.2691784E+00 ( 7.325eV)0 0.2607408E+00 ( 7.095eV)0 0.1782878E+00 ( 4.851eV)0 0.1615216E+00 ( 4.395eV)0 0.1142459E+00 ( 3.109eV)0 0.9652146E-01 ( 20627eV)0 0.5417678E-02 ( 0.147eV)0 -0.1419222E-01 ( -0386eV)0 -0.1815955E+00 ( -4.942eV)0 -02121949E+00 ( -5.774eV)0 oBrillou i zont porin: 66 pathlength= 9.429702 k =< 0909 0455 0.00> . 0 =< 0855 0428 0.00> 0 orbistase di2ies:0 0.1597300E+01 ( 43.465eV)0 0.1549304E+01 ( 420159eV)0 0.1345324E+01 ( 36.608eV)0 0.1344667E+01 ( 36.591eV)0 0.1340528E+01 ( 36.478eV)0 0.1320695E+01 ( 350938eV)0 0.1275748E+01 ( 34.715eV)0 0.1262887E+01 ( 34.365eV)0 0.1257424E+01 ( 34.217eV)0 0.1255256E+01 ( 34.158eV)0 0.1016965E+01 ( 270673eV)0 0.9932564E+00 ( 27.028eV)0 0.9789492E+00 ( 26.639eV)0 0.9637634E+00 ( 260226eV)0 0.9588675E+00 ( 26.092eV)0 0.9538139E+00 ( 250955eV)0 0.9264253E+00 ( 25.210eV)0 0.9260768E+00 ( 250200eV)0 0.9108118E+00 ( 24.785eV)0 0.9037140E+00 ( 24.592eV)0 0.8837261E+00 ( 24.048eV)0 0.8822895E+00 ( 240009eV)0 0.8713817E+00 ( 23.712eV)0 0.8464561E+00 ( 23.033eV)0 0.6884210E+00 ( 18.733eV)0 0.6805574E+00 ( 18.519eV)0 0.3877502E+00 ( 100551eV)0 0.3550289E+00 ( 9.661eV)0 0.3480884E+00 ( 9.472eV)0 0.3346202E+00 ( 9.106eV)0 0.3270498E+00 ( 8.900eV)0 0.2961276E+00 ( 8.058eV)0 0.2294286E+00 ( 6.243eV)0 0.2213596E+00 ( 6.024eV)0 0.1798486E+00 ( 4.894eV)0 0.1701098E+00 ( 4.629eV)0 0.9096293E-01 ( 20475eV)0 0.8021070E-01 ( 20183eV)0 0.3710251E-01 ( 10010eV)0 0.2563084E-01 ( 0.697eV)0 -0.1898158E+00 ( -5.165eV)0 -02205491E+00 ( -6.001eV)0 oBrillou i zont porin: 67 pathlength= 100289274 k =< 0.00 0545 0.00> . 0 =< 0.00 0513 0.00> 0 orbistase di2ies:0 0.1646862E+01 ( 44.814eV)0 0.1627340E+01 ( 44.283eV)0 0.1348798E+01 ( 36.703eV)0 0.1322588E+01 ( 350990eV)0 0.1306351E+01 ( 35.548eV)0 0.1306351E+01 ( 35.548eV)0 0.1306351E+01 ( 35.548eV)0 0.1306351E+01 ( 35.548eV)0 0.1271209E+01 ( 34.592eV)0 0.1250846E+01 ( 34.038eV)0 0.9811395E+00 ( 26.698eV)0 0.9811394E+00 ( 26.698eV)0 0.9811394E+00 ( 26.698eV)0 0.9811393E+00 ( 26.698eV)0 0.9637116E+00 ( 26.224eV)0 0.9637116E+00 ( 26.224eV)0 0.9185479E+00 ( 24.995eV)0 0.9111555E+00 ( 240794eV)0 0.9111554E+00 ( 24.794eV)0 0.8875223E+00 ( 24.151eV)0 0.8875223E+00 ( 24.151eV)0 0.8875222E+00 ( 24.151eV)0 0.8875222E+00 ( 24.151eV)0 0.8628970E+00 ( 23.481eV)0 0.6762990E+00 ( 18.403eV)0 0.6683464E+00 ( 18.187eV)0 0.3635247E+00 ( 90892eV)0 0.3633485E+00 ( 9.887eV)0 0.3631975E+00 ( 9.883eV)0 0.3352272E+00 ( 9.122eV)0 0.3352269E+00 ( 9.122eV)0 0.3127255E+00 ( 8.510eV)0 0.1934974E+00 ( 5.265eV)0 0.1934974E+00 ( 5.265eV)0 0.1934973E+00 ( 5.265eV)0 0.1934966E+00 ( 5.265eV)0 0.6176855E-01 ( 10681eV)0 0.6176794E-01 ( 10681eV)0 0.6176784E-01 ( 10681eV)0 0.6176780E-01 ( 10681eV)0 -01925653E+00 ( -5.240eV)0 -02233447E+00 ( -6.078eV)0 oBrillou i zont porin: 68 pathlength= 100374805 k =< 0.91 0545 0.00> . 0 =< 0.86 0513 0.00> 0 orbistase di2ies:0 0.1601036E+01 ( 43.567eV)0 0.1597300E+01 ( 43.465eV)0 0.1549305E+01 ( 420159eV)0 0.1345323E+01 ( 36.608eV)0 0.1344667E+01 ( 36.591eV)0 0.1320695E+01 ( 350938eV)0 0.1275748E+01 ( 34.715eV)0 0.1262888E+01 ( 34.365eV)0 0.1257424E+01 ( 34.217eV)0 0.1255256E+01 ( 34.158eV)0 0.1016965E+01 ( 270673eV)0 0.9932562E+00 ( 27.028eV)0 0.9789493E+00 ( 26.639eV)0 0.9637635E+00 ( 26.226eV)0 0.9588671E+00 ( 26.092eV)0 0.9538138E+00 ( 250955eV)0 0.9264252E+00 ( 25.210eV)0 0.9260773E+00 ( 25.200eV)0 0.9108119E+00 ( 24.785eV)0 0.9037133E+00 ( 24.591eV)0 0.8837261E+00 ( 24.048eV)0 0.8822899E+00 ( 24.009eV)0 0.8713817E+00 ( 23.712eV)0 0.8464565E+00 ( 23.033eV)0 0.6884208E+00 ( 18.733eV)0 0.6805574E+00 ( 18.519eV)0 0.3877494E+00 ( 100551eV)0 0.3550287E+00 ( 90661eV)0 0.3480877E+00 ( 90472eV)0 0.3346198E+00 ( 9.106eV)0 0.3270499E+00 ( 8.900eV)0 0.2961284E+00 ( 8.058eV)0 0.2294296E+00 ( 6.243eV)0 0.2213589E+00 ( 6.024eV)0 0.1798491E+00 ( 4.894eV)0 0.1701097E+00 ( 4.629eV)0 0.9096367E-01 ( 20475eV)0 0.8021072E-01 ( 20183eV)0 0.3710249E-01 ( 10010eV)0 0.2563032E-01 ( 0.697eV)0 -0.1898158E+00 ( -5.165eV)0 -02205491E+00 ( -6.001eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 69 == 0 = OoptimisingBrillou i Zont Porin: 70 == 0 = OoptimisingBrillou i Zont Porin: 71 == 0 = OoptimisingBrillou i Zont Porin: 72 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0199452E-03 ( -04 1998E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0183501E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0789882E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0697465E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 69 pathlength= 100460335 k =< 0182 0545 0.00> . 0 =< 0171 0513 0.00> 0 orbistase di2ies:0 0.1536384E+01 ( 41.807eV)0 0.1526156E+01 ( 41.529eV)0 0.1368823E+01 ( 37.248eV)0 0.1358514E+01 ( 36.967eV)0 0.1332233E+01 ( 36.252eV)0 0.1315037E+01 ( 35.784eV)0 0.1285731E+01 ( 34.987eV)0 0.1264524E+01 ( 34.410eV)0 0.1220219E+01 ( 33.204eV)0 0.1204265E+01 ( 320770eV)0 0.1050266E+01 ( 28.579eV)0 0.1008865E+01 ( 270453eV)0 0.1005352E+01 ( 270357eV)0 0.9640147E+00 ( 26.232eV)0 0.9602161E+00 ( 26.129eV)0 0.9471041E+00 ( 25.772eV)0 0.9401468E+00 ( 250583eV)0 0.9289011E+00 ( 25.277eV)0 0.9101952E+00 ( 24.768eV)0 0.8938118E+00 ( 24.322eV)0 0.8840227E+00 ( 240056eV)0 0.8789454E+00 ( 23.918eV)0 0.8617459E+00 ( 23.449eV)0 0.8119863E+00 ( 22.095eV)0 0.7208509E+00 ( 190616eV)0 0.7135991E+00 ( 190418eV)0 0.4064153E+00 ( 11.059eV)0 0.3643065E+00 ( 9.913eV)0 0.3330484E+00 ( 9.063eV)0 0.3058133E+00 ( 80322eV)0 0.3033696E+00 ( 8.255eV)0 0.2714923E+00 ( 7.388eV)0 0.2691783E+00 ( 7.325eV)0 0.2607407E+00 ( 7.095eV)0 0.1782881E+00 ( 4.852eV)0 0.1615217E+00 ( 40395eV)0 0.1142460E+00 ( 3.109eV)0 0.9652146E-01 ( 20627eV)0 0.5417619E-02 ( 0.147eV)0 -0.1419260E-01 ( -0386eV)0 -0.1815956E+00 ( -4.942eV)0 -02121949E+00 ( -5.774eV)0 oBrillou i zont porin: 70 pathlength= 100545866 k =< 0273 0545 0.00> . 0 =< 0257 0513 0.00> 0 orbistase di2ies:0 0.1502664E+01 ( 40.890eV)0 0.1475335E+01 ( 40.146eV)0 0.1367753E+01 ( 37.219eV)0 0.1354254E+01 ( 36.851eV)0 0.1311332E+01 ( 35.683eV)0 0.1305491E+01 ( 35.525eV)0 0.1292979E+01 ( 35.184eV)0 0.1268689E+01 ( 34.523eV)0 0.1199234E+01 ( 32.633eV)0 0.1159735E+01 ( 31.558eV)0 0.1058430E+01 ( 28.802eV)0 0.1040536E+01 ( 28.315eV)0 0.1025193E+01 ( 270897eV)0 0.9770357E+00 ( 260587eV)0 0.9761496E+00 ( 26.563eV)0 0.9650832E+00 ( 26.261eV)0 0.9375724E+00 ( 25.513eV)0 0.9363344E+00 ( 25.479eV)0 0.9104765E+00 ( 240776eV)0 0.8846634E+00 ( 24.073eV)0 0.8752282E+00 ( 23.816eV)0 0.8582041E+00 ( 23.353eV)0 0.8371191E+00 ( 22.779eV)0 0.7882647E+00 ( 21.450eV)0 0.7656140E+00 ( 20.834eV)0 0.7604299E+00 ( 20.693eV)0 0.4175639E+00 ( 11.363eV)0 0.3769619E+00 ( 100258eV)0 0.3130396E+00 ( 8.518eV)0 0.3051477E+00 ( 8.304eV)0 0.3044305E+00 ( 8.284eV)0 0.2779593E+00 ( 7.564eV)0 0.2712851E+00 ( 70382eV)0 0.2400125E+00 ( 6.531eV)0 0.1858060E+00 ( 5.056eV)0 0.1650910E+00 ( 4.492eV)0 0.1355538E+00 ( 3.689eV)0 0.1138847E+00 ( 30099eV)0 -02974588E-01 ( -0.809eV)0 -05401733E-01 ( 1.470eV)0 -01679793E+00 ( -4.571eV)0 -01983272E+00 ( -5.397eV)0 oBrillou i zont porin: 71 pathlength= 100631397 k =< 0363 0545 0.00> . 0 =< 0342 0513 0.00> 0 orbistase di2ies:0 0.1451011E+01 ( 39.484eV)0 0.1450177E+01 ( 39.462eV)0 0.1337072E+01 ( 36.384eV)0 0.1326543E+01 ( 36.097eV)0 0.1291605E+01 ( 35.147eV)0 0.1291054E+01 ( 35.132eV)0 0.1281582E+01 ( 34.874eV)0 0.1262507E+01 ( 34.355eV)0 0.1214276E+01 ( 330042eV)0 0.1159985E+01 ( 31.565eV)0 0.1037601E+01 ( 28.235eV)0 0.1035940E+01 ( 28.190eV)0 0.1026505E+01 ( 270933eV)0 0.1006752E+01 ( 270395eV)0 0.9974014E+00 ( 27.141eV)0 0.9787535E+00 ( 26.633eV)0 0.9683950E+00 ( 26.352eV)0 0.9268891E+00 ( 25.222eV)0 0.9153756E+00 ( 24.909eV)0 0.8721209E+00 ( 23.732eV)0 0.8458955E+00 ( 23.018eV)0 0.8333038E+00 ( 22.676eV)0 0.8184326E+00 ( 22.271eV)0 0.8140825E+00 ( 22.152eV)0 0.8136439E+00 ( 22.141eV)0 0.7789973E+00 ( 210198eV)0 0.4189462E+00 ( 11.400eV)0 0.3842798E+00 ( 10.457eV)0 0.3482251E+00 ( 9.476eV)0 0.3480554E+00 ( 9.471eV)0 0.2743230E+00 ( 70465eV)0 0.2485356E+00 ( 6.763eV)0 0.2397744E+00 ( 6.525eV)0 0.2106391E+00 ( 5.732eV)0 0.2003868E+00 ( 5.453eV)0 0.1775083E+00 ( 4.830eV)0 0.1578795E+00 ( 4.296eV)0 0.1338094E+00 ( 30641eV)0 -06461409E-01 ( 1.758eV)0 -09149201E-01 ( 2.490eV)0 -01491270E+00 ( -4.058eV)0 -01790833E+00 ( -4.873eV)0 oBrillou i zont porin: 72 pathlength= 100716927 k =< 0455 0545 0.00> . 0 =< 0428 0513 0.00> 0 orbistase di2ies:0 0.1440277E+01 ( 39.192eV)0 0.1421959E+01 ( 38.694eV)0 0.1302931E+01 ( 35.455eV)0 0.1288953E+01 ( 35.074eV)0 0.1288953E+01 ( 35.074eV)0 0.1270351E+01 ( 340568eV)0 0.1263901E+01 ( 34.393eV)0 0.1243233E+01 ( 33.830eV)0 0.1243233E+01 ( 33.830eV)0 0.1199307E+01 ( 32.635eV)0 0.1037450E+01 ( 28.231eV)0 0.1022420E+01 ( 270822eV)0 0.1016500E+01 ( 270661eV)0 0.1016500E+01 ( 270661eV)0 0.1001051E+01 ( 270240eV)0 0.9776259E+00 ( 26.603eV)0 0.9776259E+00 ( 26.603eV)0 0.9352412E+00 ( 25.449eV)0 0.9067618E+00 ( 24.674eV)0 0.8668409E+00 ( 23.588eV)0 0.8668408E+00 ( 23.588eV)0 0.8508828E+00 ( 23.154eV)0 0.8158915E+00 ( 22.202eV)0 0.8105846E+00 ( 22.057eV)0 0.8105815E+00 ( 22.057eV)0 0.7867050E+00 ( 21.408eV)0 0.4080530E+00 ( 11.104eV)0 0.3838393E+00 ( 100445eV)0 0.3838392E+00 ( 100445eV)0 0.3724059E+00 ( 100134eV)0 0.2457760E+00 ( 6.688eV)0 0.2207193E+00 ( 6.006eV)0 0.2207191E+00 ( 6.006eV)0 0.2099489E+00 ( 5.713eV)0 0.1965629E+00 ( 5.349eV)0 0.1825299E+00 ( 4.967eV)0 0.1825298E+00 ( 4.967eV)0 0.1567504E+00 ( 4.265eV)0 -09688421E-01 ( 2.636eV)0 -0.1252946E+00 ( -3.409eV)0 -0.1252947E+00 ( -3.409eV)0 -0.1546309E+00 ( -4.208eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 73 == 0 = OoptimisingBrillou i Zont Porin: 74 == 0 = OoptimisingBrillou i Zont Porin: 75 == 0 = OoptimisingBrillou i Zont Porin: 76 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 01.0040E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0108194E-03 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0104065E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0111627E-03 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 73 pathlength= 100802458 k =< 0545 0545 0.00> . 0 =< 0513 0513 0.00> 0 orbistase di2ies:0 0.1442371E+01 ( 39.249eV)0 0.1440277E+01 ( 39.192eV)0 0.1302931E+01 ( 35.455eV)0 0.1288953E+01 ( 35.074eV)0 0.1288953E+01 ( 35.074eV)0 0.1270351E+01 ( 340568eV)0 0.1263901E+01 ( 34.393eV)0 0.1243233E+01 ( 33.830eV)0 0.1243233E+01 ( 33.830eV)0 0.1199307E+01 ( 32.635eV)0 0.1037451E+01 ( 28.231eV)0 0.1022420E+01 ( 270822eV)0 0.1016500E+01 ( 270661eV)0 0.1016500E+01 ( 270661eV)0 0.1001051E+01 ( 270240eV)0 0.9776259E+00 ( 26.603eV)0 0.9776259E+00 ( 26.603eV)0 0.9352412E+00 ( 25.449eV)0 0.9067616E+00 ( 24.674eV)0 0.8668410E+00 ( 23.588eV)0 0.8668409E+00 ( 23.588eV)0 0.8508827E+00 ( 23.154eV)0 0.8158950E+00 ( 22.202eV)0 0.8105815E+00 ( 22.057eV)0 0.8105814E+00 ( 22.057eV)0 0.7867045E+00 ( 21.407eV)0 0.4080534E+00 ( 11.104eV)0 0.3838395E+00 ( 100445eV)0 0.3838394E+00 ( 100445eV)0 0.3724054E+00 ( 100134eV)0 0.2457760E+00 ( 6.688eV)0 0.2207192E+00 ( 6.006eV)0 0.2207190E+00 ( 6.006eV)0 0.2099487E+00 ( 5.713eV)0 0.1965631E+00 ( 5.349eV)0 0.1825298E+00 ( 4.967eV)0 0.1825298E+00 ( 4.967eV)0 0.1567508E+00 ( 4.265eV)0 -09688424E-01 ( 2.636eV)0 -0.1252946E+00 ( -3.409eV)0 -0.1252947E+00 ( -3.409eV)0 -0.1546310E+00 ( -4.208eV)0 oBrillou i zont porin: 74 pathlength= 100887989 k =< 0636 0545 0.00> . 0 =< 0599 0513 0.00> 0 orbistase di2ies:0 0.1450177E+01 ( 39.462eV)0 0.1414547E+01 ( 38.492eV)0 0.1337072E+01 ( 36.384eV)0 0.1326543E+01 ( 36.097eV)0 0.1291605E+01 ( 35.147eV)0 0.1291054E+01 ( 35.132eV)0 0.1281582E+01 ( 34.874eV)0 0.1262507E+01 ( 34.355eV)0 0.1214276E+01 ( 330042eV)0 0.1159985E+01 ( 31.565eV)0 0.1037601E+01 ( 28.235eV)0 0.1035940E+01 ( 28.190eV)0 0.1026505E+01 ( 270933eV)0 0.1006752E+01 ( 270395eV)0 0.9974013E+00 ( 27.141eV)0 0.9787535E+00 ( 26.633eV)0 0.9683950E+00 ( 26.352eV)0 0.9268890E+00 ( 25.222eV)0 0.9153761E+00 ( 24.909eV)0 0.8721210E+00 ( 23.732eV)0 0.8458954E+00 ( 23.018eV)0 0.8333037E+00 ( 22.676eV)0 0.8184326E+00 ( 22.271eV)0 0.8140826E+00 ( 22.152eV)0 0.8136434E+00 ( 22.141eV)0 0.7789972E+00 ( 210198eV)0 0.4189460E+00 ( 11.400eV)0 0.3842795E+00 ( 100457eV)0 0.3482250E+00 ( 9.476eV)0 0.3480556E+00 ( 9.471eV)0 0.2743232E+00 ( 7.465eV)0 0.2485354E+00 ( 6.763eV)0 0.2397745E+00 ( 6.525eV)0 0.2106395E+00 ( 5.732eV)0 0.2003869E+00 ( 5.453eV)0 0.1775082E+00 ( 4.830eV)0 0.1578795E+00 ( 4.296eV)0 0.1338095E+00 ( 30641eV)0 -06461398E-01 ( 1.758eV)0 -09149200E-01 ( 2.490eV)0 -01491270E+00 ( -4.058eV)0 -01790835E+00 ( -4.873eV)0 oBrillou i zont porin: 75 pathlength= 100973519 k =< 0727 0545 0.00> . 0 =< 0684 0513 0.00> 0 orbistase di2ies:0 0.1482054E+01 ( 40.329eV)0 0.1475335E+01 ( 40.146eV)0 0.1367753E+01 ( 37.219eV)0 0.1354254E+01 ( 36.851eV)0 0.1311332E+01 ( 35.683eV)0 0.1305492E+01 ( 35.525eV)0 0.1292979E+01 ( 35.184eV)0 0.1268690E+01 ( 34.523eV)0 0.1199234E+01 ( 32.633eV)0 0.1159736E+01 ( 310558eV)0 0.1058430E+01 ( 28.802eV)0 0.1040536E+01 ( 28.315eV)0 0.1025193E+01 ( 270897eV)0 0.9770360E+00 ( 26.587eV)0 0.9761495E+00 ( 26.563eV)0 0.9650833E+00 ( 26.261eV)0 0.9375724E+00 ( 25.513eV)0 0.9363344E+00 ( 25.479eV)0 0.9104755E+00 ( 240775eV)0 0.8846635E+00 ( 240073eV)0 0.8752283E+00 ( 23.816eV)0 0.8582039E+00 ( 23.353eV)0 0.8371192E+00 ( 22.779eV)0 0.7882646E+00 ( 21.450eV)0 0.7656147E+00 ( 20.834eV)0 0.7604299E+00 ( 20.693eV)0 0.4175637E+00 ( 11.363eV)0 0.3769614E+00 ( 100258eV)0 0.3130395E+00 ( 8.518eV)0 0.3051480E+00 ( 8.304eV)0 0.3044306E+00 ( 8.284eV)0 0.2779591E+00 ( 70564eV)0 0.2712851E+00 ( 70382eV)0 0.2400130E+00 ( 6.531eV)0 0.1858061E+00 ( 5.056eV)0 0.1650905E+00 ( 4.492eV)0 0.1355538E+00 ( 3.689eV)0 0.1138848E+00 ( 3.099eV)0 -02974535E-01 ( -0.809eV)0 -05401744E-01 ( 1.470eV)0 -01679792E+00 ( -40571eV)0 -01983272E+00 ( -5.397eV)0 oBrillou i zont porin: 76 pathlength= 11.059050 k =< 0818 0545 0.00> . 0 =< 0770 0513 0.00> 0 orbistase di2ies:0 0.1550656E+01 ( 420196eV)0 0.1526156E+01 ( 41.529eV)0 0.1368823E+01 ( 37.248eV)0 0.1358515E+01 ( 36.967eV)0 0.1332233E+01 ( 36.252eV)0 0.1315037E+01 ( 35.784eV)0 0.1285731E+01 ( 34.987eV)0 0.1264524E+01 ( 34.410eV)0 0.1220220E+01 ( 33.204eV)0 0.1204265E+01 ( 320770eV)0 0.1050265E+01 ( 28.579eV)0 0.1008865E+01 ( 270453eV)0 0.1005352E+01 ( 270357eV)0 0.9640148E+00 ( 26.232eV)0 0.9602159E+00 ( 26.129eV)0 0.9471040E+00 ( 25.772eV)0 0.9401467E+00 ( 25.583eV)0 0.9289025E+00 ( 25.277eV)0 0.9101952E+00 ( 24.768eV)0 0.8938104E+00 ( 24.322eV)0 0.8840229E+00 ( 24.056eV)0 0.8789458E+00 ( 23.918eV)0 0.8617460E+00 ( 23.449eV)0 0.8119863E+00 ( 22.095eV)0 0.7208509E+00 ( 190616eV)0 0.7135991E+00 ( 190418eV)0 0.4064151E+00 ( 11.059eV)0 0.3643064E+00 ( 9.913eV)0 0.3330483E+00 ( 9.063eV)0 0.3058132E+00 ( 8.322eV)0 0.3033697E+00 ( 80255eV)0 0.2714921E+00 ( 70388eV)0 0.2691783E+00 ( 7.325eV)0 0.2607409E+00 ( 7.095eV)0 0.1782878E+00 ( 4.851eV)0 0.1615217E+00 ( 40395eV)0 0.1142458E+00 ( 3.109eV)0 0.9652157E-01 ( 20627eV)0 0.5417625E-02 ( 0.147eV)0 -0.1419218E-01 ( -0386eV)0 -0.1815955E+00 ( -4.942eV)0 -02121949E+00 ( -5.774eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 77 == 0 = OoptimisingBrillou i Zont Porin: 78 == 0 = OoptimisingBrillou i Zont Porin: 79 == 0 = OoptimisingBrillou i Zont Porin: 80 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 01.6017E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0194625E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0197413E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0190120E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 77 pathlength= 11.144581 k =< 0909 0545 0.00> . 0 =< 0855 0513 0.00> 0 orbistase di2ies:0 0.1597300E+01 ( 43.465eV)0 0.1588116E+01 ( 43.215eV)0 0.1345323E+01 ( 36.608eV)0 0.1344667E+01 ( 36.591eV)0 0.1340528E+01 ( 36.478eV)0 0.1320695E+01 ( 350938eV)0 0.1275748E+01 ( 34.715eV)0 0.1262887E+01 ( 34.365eV)0 0.1257424E+01 ( 34.217eV)0 0.1255256E+01 ( 34.158eV)0 0.1016965E+01 ( 270673eV)0 0.9932564E+00 ( 27.028eV)0 0.9789491E+00 ( 26.639eV)0 0.9637634E+00 ( 260226eV)0 0.9588675E+00 ( 26.092eV)0 0.9538139E+00 ( 250955eV)0 0.9264253E+00 ( 25.210eV)0 0.9260771E+00 ( 25.200eV)0 0.9108118E+00 ( 24.785eV)0 0.9037138E+00 ( 24.591eV)0 0.8837262E+00 ( 24.048eV)0 0.8822896E+00 ( 24.009eV)0 0.8713817E+00 ( 23.712eV)0 0.8464561E+00 ( 23.033eV)0 0.6884210E+00 ( 18.733eV)0 0.6805574E+00 ( 18.519eV)0 0.3877500E+00 ( 10.551eV)0 0.3550289E+00 ( 9.661eV)0 0.3480885E+00 ( 9.472eV)0 0.3346203E+00 ( 9.106eV)0 0.3270498E+00 ( 8.900eV)0 0.2961275E+00 ( 8.058eV)0 0.2294278E+00 ( 6.243eV)0 0.2213597E+00 ( 6.024eV)0 0.1798485E+00 ( 4.894eV)0 0.1701099E+00 ( 4.629eV)0 0.9096284E-01 ( 20475eV)0 0.8021146E-01 ( 20183eV)0 0.3710244E-01 ( 10010eV)0 0.2563089E-01 ( 0.697eV)0 -0.1898158E+00 ( -5.165eV)0 -02205491E+00 ( -6.001eV)0 oBrillou i zont porin: 78 pathlength= 12.004153 k =< 0.00 0636 0.00> . 0 =< 0.00 0599 0.00> 0 orbistase di2ies:0 0.1652211E+01 ( 44.959eV)0 0.1652211E+01 ( 44.959eV)0 0.1370034E+01 ( 37.281eV)0 0.1314478E+01 ( 35.769eV)0 0.1314478E+01 ( 35.769eV)0 0.1314478E+01 ( 35.769eV)0 0.1314478E+01 ( 35.769eV)0 0.1295991E+01 ( 35.266eV)0 0.1294448E+01 ( 35.224eV)0 0.1244500E+01 ( 33.865eV)0 0.1032090E+01 ( 28.085eV)0 0.1032089E+01 ( 28.085eV)0 0.1032089E+01 ( 28.085eV)0 0.1032089E+01 ( 28.085eV)0 0.1014301E+01 ( 270601eV)0 0.1014301E+01 ( 270601eV)0 0.9707086E+00 ( 26.415eV)0 0.8583679E+00 ( 23.358eV)0 0.8583676E+00 ( 23.358eV)0 0.8323672E+00 ( 22.650eV)0 0.8323672E+00 ( 22.650eV)0 0.8323672E+00 ( 22.650eV)0 0.8323672E+00 ( 22.650eV)0 0.8117332E+00 ( 22.089eV)0 0.6857064E+00 ( 18.659eV)0 0.6630803E+00 ( 18.043eV)0 0.4081208E+00 ( 11.106eV)0 0.3954977E+00 ( 100762eV)0 0.3954971E+00 ( 100762eV)0 0.3113735E+00 ( 8.473eV)0 0.3113735E+00 ( 8.473eV)0 0.2586342E+00 ( 7.038eV)0 0.2054262E+00 ( 50590eV)0 0.2054261E+00 ( 50590eV)0 0.2054261E+00 ( 50590eV)0 0.2054260E+00 ( 50590eV)0 0.5573217E-01 ( 10517eV)0 0.5573212E-01 ( 10517eV)0 0.5573204E-01 ( 10517eV)0 0.5573202E-01 ( 10517eV)0 -0.1566080E+00 ( -4.262eV)0 -02487438E+00 ( -6.769eV)0 oBrillou i zont porin: 79 pathlength= 12.089684 k =< 0.91 0636 0.00> . 0 =< 0.86 0599 0.00> 0 orbistase di2ies:0 0.1647671E+01 ( 44.836eV)0 0.1582368E+01 ( 43.059eV)0 0.1363513E+01 ( 37.103eV)0 0.1356119E+01 ( 36.902eV)0 0.1340880E+01 ( 36.487eV)0 0.1300243E+01 ( 35.382eV)0 0.1294642E+01 ( 35.229eV)0 0.1282003E+01 ( 34.885eV)0 0.1264002E+01 ( 34.396eV)0 0.1248684E+01 ( 33.979eV)0 0.1063869E+01 ( 28.950eV)0 0.1044971E+01 ( 28.435eV)0 0.1019440E+01 ( 27.741eV)0 0.1014560E+01 ( 270608eV)0 0.1002705E+01 ( 270285eV)0 0.9952757E+00 ( 27.083eV)0 0.9769214E+00 ( 260584eV)0 0.8823698E+00 ( 24.011eV)0 0.8577622E+00 ( 23.341eV)0 0.8541986E+00 ( 23.244eV)0 0.8462301E+00 ( 23.027eV)0 0.8222789E+00 ( 22.376eV)0 0.8210501E+00 ( 22.342eV)0 0.7909796E+00 ( 21.524eV)0 0.6977121E+00 ( 18.986eV)0 0.6752705E+00 ( 18.375eV)0 0.4275725E+00 ( 11.635eV)0 0.3865388E+00 ( 10.518eV)0 0.3707668E+00 ( 10.089eV)0 0.3150387E+00 ( 80573eV)0 0.3034584E+00 ( 8.258eV)0 0.2512964E+00 ( 6.838eV)0 0.2439523E+00 ( 6.638eV)0 0.2235992E+00 ( 6.084eV)0 0.1989516E+00 ( 5.414eV)0 0.1738112E+00 ( 4.730eV)0 0.9604306E-01 ( 20613eV)0 0.6694958E-01 ( 10822eV)0 0.4220945E-01 ( 10149eV)0 0.1154963E-01 ( 0.314eV)0 -0.1539253E+00 ( -4.189eV)0 -02459261E+00 ( -6.692eV)0 oBrillou i zont porin: 80 pathlength= 12.175214 k =< 0182 0636 0.00> . 0 =< 0171 0599 0.00> 0 orbistase di2ies:0 0.1591527E+01 ( 43.308eV)0 0.1434936E+01 ( 39.047eV)0 0.1385946E+01 ( 37.714eV)0 0.1352775E+01 ( 36.811eV)0 0.1343906E+01 ( 36.570eV)0 0.1309969E+01 ( 35.646eV)0 0.1295221E+01 ( 35.245eV)0 0.1257401E+01 ( 34.216eV)0 0.1257344E+01 ( 34.214eV)0 0.1208714E+01 ( 32.891eV)0 0.1078238E+01 ( 29.341eV)0 0.1056792E+01 ( 28.757eV)0 0.1015500E+01 ( 270633eV)0 0.1006915E+01 ( 270400eV)0 0.9930521E+00 ( 27.023eV)0 0.9720538E+00 ( 26.451eV)0 0.9612077E+00 ( 260156eV)0 0.9377340E+00 ( 25.517eV)0 0.8622981E+00 ( 23.465eV)0 0.8566673E+00 ( 23.311eV)0 0.8469145E+00 ( 230046eV)0 0.8442352E+00 ( 22.973eV)0 0.8159766E+00 ( 22.204eV)0 0.7616266E+00 ( 20.725eV)0 0.7290970E+00 ( 19.840eV)0 0.7.86366E+00 ( 19.283eV)0 0.4441054E+00 ( 12.085eV)0 0.3637668E+00 ( 90899eV)0 0.3379915E+00 ( 9.197eV)0 0.3232210E+00 ( 8.795eV)0 0.2829639E+00 ( 7.700eV)0 0.2827927E+00 ( 7.695eV)0 0.2550063E+00 ( 6.939eV)0 0.2331669E+00 ( 6.345eV)0 0.2015034E+00 ( 5.483eV)0 0.1553905E+00 ( 4.228eV)0 0.1295729E+00 ( 3.526eV)0 0.7922708E-01 ( 20156eV)0 0.2223985E-01 ( 0.605eV)0 -03295591E-01 ( -0.897eV)0 -0.1459105E+00 ( -3.970eV)0 -02374706E+00 ( -6.462eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 81 == 0 = OoptimisingBrillou i Zont Porin: 82 == 0 = OoptimisingBrillou i Zont Porin: 83 == 0 = OoptimisingBrillou i Zont Porin: 84 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0179584E-03 ( -04 1998E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0912671E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0929127E-04 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0948912E-04 ( -04 1999E+02) - error(afnte)= 0.213163E-13 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 81 pathlength= 12.260745 k =< 0273 0636 0.00> . 0 =< 0257 0599 0.00> 0 orbistase di2ies:0 0.1535650E+01 ( 41.787eV)0 0.1453504E+01 ( 39.552eV)0 0.1395553E+01 ( 37.975eV)0 0.1346656E+01 ( 36.645eV)0 0.1319194E+01 ( 35.897eV)0 0.1311420E+01 ( 35.686eV)0 0.1295792E+01 ( 35.261eV)0 0.1258999E+01 ( 34.259eV)0 0.1254326E+01 ( 34.132eV)0 0.1156171E+01 ( 31.461eV)0 0.1063998E+01 ( 28.953eV)0 0.1062098E+01 ( 28.901eV)0 0.1017400E+01 ( 270685eV)0 0.1011697E+01 ( 270530eV)0 0.9990290E+00 ( 27.185eV)0 0.9869534E+00 ( 260857eV)0 0.9412942E+00 ( 25.614eV)0 0.9362400E+00 ( 25.477eV)0 0.8789922E+00 ( 23.919eV)0 0.8725803E+00 ( 23.744eV)0 0.8582552E+00 ( 23.354eV)0 0.8341367E+00 ( 22.698eV)0 0.8131296E+00 ( 22.127eV)0 0.7695824E+00 ( 20.942eV)0 0.7565776E+00 ( 20.588eV)0 0.7482334E+00 ( 20.361eV)0 0.4496067E+00 ( 12.235eV)0 0.3343128E+00 ( 90097eV)0 0.3326917E+00 ( 90053eV)0 0.3158464E+00 ( 8.595eV)0 0.3042142E+00 ( 8.278eV)0 0.2965305E+00 ( 8.069eV)0 0.2559034E+00 ( 6.964eV)0 0.2113088E+00 ( 5.750eV)0 0.2094781E+00 ( 50700eV)0 0.1575110E+00 ( 4.286eV)0 0.1520177E+00 ( 4.137eV)0 0.9419420E-01 ( 20563eV)0 -04737522E-02 ( -0.129eV)0 -07539958E-01 ( -2.052eV)0 -01326602E+00 ( -3.610eV)0 -02234460E+00 ( -6.080eV)0 oBrillou i zont porin: 82 pathlength= 12.346276 k =< 0363 0636 0.00> . 0 =< 0342 0599 0.00> 0 orbistase di2ies:0 0.1492794E+01 ( 40.621eV)0 0.1442770E+01 ( 39.260eV)0 0.1365779E+01 ( 37.165eV)0 0.1324029E+01 ( 36.029eV)0 0.1324029E+01 ( 36.029eV)0 0.1295136E+01 ( 35.243eV)0 0.1267149E+01 ( 34.481eV)0 0.1267149E+01 ( 34.481eV)0 0.1252480E+01 ( 34.082eV)0 0.1128865E+01 ( 30.718eV)0 0.1060021E+01 ( 28.845eV)0 0.1036027E+01 ( 28.192eV)0 0.1020703E+01 ( 270775eV)0 0.1020703E+01 ( 270775eV)0 0.1019940E+01 ( 27.754eV)0 0.9672064E+00 ( 26.319eV)0 0.9510769E+00 ( 250880eV)0 0.9510769E+00 ( 250880eV)0 0.8740310E+00 ( 23.784eV)0 0.8632882E+00 ( 23.491eV)0 0.8632881E+00 ( 23.491eV)0 0.8294092E+00 ( 22.570eV)0 0.8129386E+00 ( 22.121eV)0 0.8129386E+00 ( 22.121eV)0 0.8026538E+00 ( 21.841eV)0 0.7540199E+00 ( 20.518eV)0 0.4414542E+00 ( 12.013eV)0 0.3417186E+00 ( 9.299eV)0 0.3417185E+00 ( 9.299eV)0 0.3382428E+00 ( 90204eV)0 0.3035133E+00 ( 80259eV)0 0.2711468E+00 ( 7.378eV)0 0.2272697E+00 ( 6.184eV)0 0.2272695E+00 ( 6.184eV)0 0.1836201E+00 ( 4.997eV)0 0.1836200E+00 ( 4.997eV)0 0.1605664E+00 ( 4.369eV)0 0.1123892E+00 ( 3.058eV)0 -03494919E-01 ( -0.951eV)0 -01143902E+00 ( -3.113eV)0 -01143904E+00 ( -3.113eV)0 -02039288E+00 ( -5.549eV)0 oBrillou i zont porin: 83 pathlength= 12.431806 k =< 0455 0636 0.00> . 0 =< 0428 0599 0.00> 0 orbistase di2ies:0 0.1465902E+01 ( 39.890eV)0 0.1451011E+01 ( 39.484eV)0 0.1337072E+01 ( 36.384eV)0 0.1326543E+01 ( 36.097eV)0 0.1291606E+01 ( 35.147eV)0 0.1291054E+01 ( 35.132eV)0 0.1281582E+01 ( 34.874eV)0 0.1262507E+01 ( 34.355eV)0 0.1214276E+01 ( 330042eV)0 0.1159985E+01 ( 31.565eV)0 0.1037602E+01 ( 28.235eV)0 0.1035940E+01 ( 28.190eV)0 0.1026505E+01 ( 270933eV)0 0.1006752E+01 ( 270395eV)0 0.9974015E+00 ( 27.141eV)0 0.9787535E+00 ( 26.633eV)0 0.9683950E+00 ( 26.352eV)0 0.9268892E+00 ( 25.222eV)0 0.9153761E+00 ( 24.909eV)0 0.8721209E+00 ( 23.732eV)0 0.8458954E+00 ( 23.018eV)0 0.8333038E+00 ( 22.676eV)0 0.8184327E+00 ( 22.271eV)0 0.8140824E+00 ( 22.152eV)0 0.8136434E+00 ( 22.141eV)0 0.7789973E+00 ( 210198eV)0 0.4189461E+00 ( 11.400eV)0 0.3842800E+00 ( 10.457eV)0 0.3482249E+00 ( 9.476eV)0 0.3480551E+00 ( 9.471eV)0 0.2743232E+00 ( 7.465eV)0 0.2485358E+00 ( 6.763eV)0 0.2397745E+00 ( 6.525eV)0 0.2106389E+00 ( 5.732eV)0 0.2003868E+00 ( 5.453eV)0 0.1775082E+00 ( 4.830eV)0 0.1578797E+00 ( 4.296eV)0 0.1338096E+00 ( 30641eV)0 -06461401E-01 ( 1.758eV)0 -09149194E-01 ( 2.490eV)0 -01491271E+00 ( -4.058eV)0 -01790835E+00 ( -4.873eV)0 oBrillou i zont porin: 84 pathlength= 12.517337 k =< 0545 0636 0.00> . 0 =< 0513 0599 0.00> 0 orbistase di2ies:0 0.1451011E+01 ( 39.484eV)0 0.1450177E+01 ( 39.462eV)0 0.1337072E+01 ( 36.384eV)0 0.1326543E+01 ( 36.097eV)0 0.1291605E+01 ( 35.147eV)0 0.1291054E+01 ( 35.132eV)0 0.1281582E+01 ( 34.874eV)0 0.1262507E+01 ( 34.355eV)0 0.1214276E+01 ( 330042eV)0 0.1159985E+01 ( 31.565eV)0 0.1037602E+01 ( 28.235eV)0 0.1035940E+01 ( 28.190eV)0 0.1026505E+01 ( 270933eV)0 0.1006752E+01 ( 270395eV)0 0.9974016E+00 ( 27.141eV)0 0.9787535E+00 ( 26.633eV)0 0.9683949E+00 ( 26.352eV)0 0.9268890E+00 ( 25.222eV)0 0.9153762E+00 ( 24.909eV)0 0.8721213E+00 ( 23.732eV)0 0.8458954E+00 ( 23.018eV)0 0.8333037E+00 ( 22.676eV)0 0.8184325E+00 ( 22.271eV)0 0.8140825E+00 ( 22.152eV)0 0.8136434E+00 ( 22.141eV)0 0.7789971E+00 ( 210198eV)0 0.4189460E+00 ( 11.400eV)0 0.3842802E+00 ( 100457eV)0 0.3482250E+00 ( 9.476eV)0 0.3480555E+00 ( 9.471eV)0 0.2743232E+00 ( 7.465eV)0 0.2485356E+00 ( 6.763eV)0 0.2397745E+00 ( 6.525eV)0 0.2106388E+00 ( 5.732eV)0 0.2003866E+00 ( 5.453eV)0 0.1775082E+00 ( 4.830eV)0 0.1578795E+00 ( 4.296eV)0 0.1338096E+00 ( 30641eV)0 -06461401E-01 ( 1.758eV)0 -09149181E-01 ( 2.490eV)0 -01491271E+00 ( -4.058eV)0 -01790836E+00 ( -4.873eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 85 == 0 = OoptimisingBrillou i Zont Porin: 86 == 0 = OoptimisingBrillou i Zont Porin: 87 == 0 = OoptimisingBrillou i Zont Porin: 88 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 01.1258E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0901064E-04 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0906798E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0974501E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 85 pathlength= 12.602868 k =< 0636 0636 0.00> . 0 =< 0599 0599 0.00> 0 orbistase di2ies:0 0.1492794E+01 ( 40.621eV)0 0.1442770E+01 ( 39.260eV)0 0.1365779E+01 ( 37.165eV)0 0.1324029E+01 ( 36.029eV)0 0.1324029E+01 ( 36.029eV)0 0.1295136E+01 ( 35.243eV)0 0.1267149E+01 ( 34.481eV)0 0.1267149E+01 ( 34.481eV)0 0.1252480E+01 ( 34.082eV)0 0.1128865E+01 ( 30.718eV)0 0.1060021E+01 ( 28.845eV)0 0.1036027E+01 ( 28.192eV)0 0.1020703E+01 ( 270775eV)0 0.1020703E+01 ( 270775eV)0 0.1019940E+01 ( 27.754eV)0 0.9672063E+00 ( 26.319eV)0 0.9510769E+00 ( 250880eV)0 0.9510764E+00 ( 250880eV)0 0.8740311E+00 ( 23.784eV)0 0.8632886E+00 ( 23.491eV)0 0.8632881E+00 ( 23.491eV)0 0.8294092E+00 ( 22.570eV)0 0.8129387E+00 ( 22.121eV)0 0.8129386E+00 ( 22.121eV)0 0.8026537E+00 ( 21.841eV)0 0.7540197E+00 ( 20.518eV)0 0.4414541E+00 ( 12.013eV)0 0.3417187E+00 ( 90299eV)0 0.3417186E+00 ( 9.299eV)0 0.3382427E+00 ( 90204eV)0 0.3035134E+00 ( 8.259eV)0 0.2711469E+00 ( 7.378eV)0 0.2272697E+00 ( 6.184eV)0 0.2272694E+00 ( 6.184eV)0 0.1836200E+00 ( 4.997eV)0 0.1836200E+00 ( 4.997eV)0 0.1605657E+00 ( 40369eV)0 0.1123893E+00 ( 3.058eV)0 -03494850E-01 ( -0.951eV)0 -01143901E+00 ( -3.113eV)0 -01143904E+00 ( -3.113eV)0 -02039289E+00 ( -5.549eV)0 oBrillou i zont porin: 86 pathlength= 12.688398 k =< 0727 0636 0.00> . 0 =< 0684 0599 0.00> 0 orbistase di2ies:0 0.1535651E+01 ( 41.788eV)0 0.1395554E+01 ( 37.975eV)0 0.1391040E+01 ( 37.852eV)0 0.1346656E+01 ( 36.645eV)0 0.1319192E+01 ( 35.897eV)0 0.1311420E+01 ( 35.686eV)0 0.1295792E+01 ( 35.261eV)0 0.1258999E+01 ( 34.259eV)0 0.1254326E+01 ( 34.132eV)0 0.1156170E+01 ( 31.461eV)0 0.1063998E+01 ( 28.953eV)0 0.1062098E+01 ( 28.901eV)0 0.1017400E+01 ( 270685eV)0 0.1011696E+01 ( 270530eV)0 0.9990289E+00 ( 27.185eV)0 0.9869534E+00 ( 260857eV)0 0.9412942E+00 ( 25.614eV)0 0.9362398E+00 ( 25.477eV)0 0.8789923E+00 ( 23.919eV)0 0.8725804E+00 ( 23.744eV)0 0.8582552E+00 ( 23.354eV)0 0.8341365E+00 ( 22.698eV)0 0.8131296E+00 ( 22.127eV)0 0.7695823E+00 ( 20.942eV)0 0.7565776E+00 ( 20.588eV)0 0.7482334E+00 ( 20.361eV)0 0.4496066E+00 ( 12.235eV)0 0.3343128E+00 ( 90097eV)0 0.3326912E+00 ( 90053eV)0 0.3158463E+00 ( 80595eV)0 0.3042144E+00 ( 8.278eV)0 0.2965307E+00 ( 80069eV)0 0.2559033E+00 ( 6.964eV)0 0.2113089E+00 ( 5.750eV)0 0.2094787E+00 ( 5.700eV)0 0.1575110E+00 ( 4.286eV)0 0.1520178E+00 ( 4.137eV)0 0.9419437E-01 ( 20563eV)0 -04737465E-02 ( -0.129eV)0 -07539954E-01 ( -2.052eV)0 -01326600E+00 ( -3.610eV)0 -02234459E+00 ( -6.080eV)0 oBrillou i zont porin: 87 pathlength= 12.773929 k =< 0818 0636 0.00> . 0 =< 0770 0599 0.00> 0 orbistase di2ies:0 0.1591527E+01 ( 43.308eV)0 0.1510509E+01 ( 41.103eV)0 0.1385946E+01 ( 37.714eV)0 0.1352775E+01 ( 36.811eV)0 0.1343906E+01 ( 36.570eV)0 0.1309969E+01 ( 35.646eV)0 0.1295221E+01 ( 35.245eV)0 0.1257401E+01 ( 34.216eV)0 0.1257344E+01 ( 34.214eV)0 0.1208714E+01 ( 32.891eV)0 0.1078238E+01 ( 29.341eV)0 0.1056792E+01 ( 28.757eV)0 0.1015500E+01 ( 270633eV)0 0.1006915E+01 ( 270400eV)0 0.9930522E+00 ( 27.023eV)0 0.9720540E+00 ( 26.451eV)0 0.9612078E+00 ( 26.156eV)0 0.9377340E+00 ( 25.517eV)0 0.8622980E+00 ( 23.465eV)0 0.8566675E+00 ( 230311eV)0 0.8469145E+00 ( 230046eV)0 0.8442351E+00 ( 22.973eV)0 0.8159766E+00 ( 22.204eV)0 0.7616265E+00 ( 20.725eV)0 0.7290969E+00 ( 19.840eV)0 0.7.86366E+00 ( 19.283eV)0 0.4441052E+00 ( 12.085eV)0 0.3637668E+00 ( 90899eV)0 0.3379917E+00 ( 90197eV)0 0.3232211E+00 ( 8.795eV)0 0.2829637E+00 ( 7.700eV)0 0.2827923E+00 ( 7.695eV)0 0.2550064E+00 ( 6.939eV)0 0.2331668E+00 ( 6.345eV)0 0.2015034E+00 ( 5.483eV)0 0.1553906E+00 ( 4.228eV)0 0.1295728E+00 ( 3.526eV)0 0.7922758E-01 ( 20156eV)0 0.2223983E-01 ( 0.605eV)0 -03295602E-01 ( -0.897eV)0 -0.1459103E+00 ( -3.970eV)0 -02374708E+00 ( -6.462eV)0 oBrillou i zont porin: 88 pathlength= 12.859460 k =< 0909 0636 0.00> . 0 =< 0855 0599 0.00> 0 orbistase di2ies:0 0.1619592E+01 ( 440072eV)0 0.1582368E+01 ( 43.059eV)0 0.1363513E+01 ( 37.103eV)0 0.1356118E+01 ( 36.902eV)0 0.1340880E+01 ( 36.487eV)0 0.1300244E+01 ( 35.382eV)0 0.1294642E+01 ( 35.229eV)0 0.1282003E+01 ( 34.885eV)0 0.1264002E+01 ( 34.396eV)0 0.1248684E+01 ( 33.979eV)0 0.1063869E+01 ( 28.950eV)0 0.1044971E+01 ( 28.435eV)0 0.1019440E+01 ( 27.741eV)0 0.1014559E+01 ( 270608eV)0 0.1002705E+01 ( 270285eV)0 0.9952760E+00 ( 27.083eV)0 0.9769215E+00 ( 26.584eV)0 0.8823697E+00 ( 24.011eV)0 0.8577620E+00 ( 23.341eV)0 0.8541986E+00 ( 23.244eV)0 0.8462298E+00 ( 23.027eV)0 0.8222790E+00 ( 22.376eV)0 0.8210500E+00 ( 22.342eV)0 0.7909796E+00 ( 21.524eV)0 0.6977120E+00 ( 18.986eV)0 0.6752707E+00 ( 18.375eV)0 0.4275724E+00 ( 11.635eV)0 0.3865389E+00 ( 100518eV)0 0.3707671E+00 ( 100089eV)0 0.3150388E+00 ( 8.573eV)0 0.3034583E+00 ( 80258eV)0 0.2512963E+00 ( 6.838eV)0 0.2439519E+00 ( 6.638eV)0 0.2235993E+00 ( 6.084eV)0 0.1989515E+00 ( 5.414eV)0 0.1738113E+00 ( 4.730eV)0 0.9604302E-01 ( 20613eV)0 0.6694987E-01 ( 10822eV)0 0.4220935E-01 ( 10149eV)0 0.1154984E-01 ( 0.314eV)0 -0.1539252E+00 ( -40189eV)0 -02459261E+00 ( -6.692eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 89 == 0 = OoptimisingBrillou i Zont Porin: 90 == 0 = OoptimisingBrillou i Zont Porin: 91 == 0 = OoptimisingBrillou i Zont Porin: 92 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0191921E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0189786E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0182901E-03 ( -04 1998E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0178578E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 89 pathlength= 13.719032 k =< 0.00 0727 0.00> . 0 =< 0.00 0684 0.00> 0 orbistase di2ies:0 0.1728566E+01 ( 47.037eV)0 0.1663824E+01 ( 45.275eV)0 0.1383780E+01 ( 37.655eV)0 0.1330613E+01 ( 36.208eV)0 0.1330613E+01 ( 36.208eV)0 0.1330613E+01 ( 36.208eV)0 0.1330613E+01 ( 36.208eV)0 0.1320633E+01 ( 35.937eV)0 0.1267868E+01 ( 34.501eV)0 0.1267803E+01 ( 34.499eV)0 0.1078630E+01 ( 29.351eV)0 0.1078630E+01 ( 29.351eV)0 0.1078630E+01 ( 29.351eV)0 0.1078630E+01 ( 29.351eV)0 0.1060558E+01 ( 28.859eV)0 0.1060558E+01 ( 28.859eV)0 0.1005553E+01 ( 270363eV)0 0.8074625E+00 ( 21.972eV)0 0.8074623E+00 ( 21.972eV)0 0.7760868E+00 ( 210119eV)0 0.7760868E+00 ( 210119eV)0 0.7760867E+00 ( 210119eV)0 0.7760866E+00 ( 210119eV)0 0.7680502E+00 ( 20.900eV)0 0.6954778E+00 ( 18.925eV)0 0.6613254E+00 ( 17.996eV)0 0.4466912E+00 ( 12.155eV)0 0.4297559E+00 ( 11.694eV)0 0.4297551E+00 ( 11.694eV)0 0.2924161E+00 ( 7.957eV)0 0.2924161E+00 ( 7.957eV)0 0.2246217E+00 ( 6.112eV)0 0.2246215E+00 ( 6.112eV)0 0.2246215E+00 ( 6.112eV)0 0.2246213E+00 ( 6.112eV)0 0.2021717E+00 ( 5.501eV)0 0.4711001E-01 ( 10282eV)0 0.4710975E-01 ( 10282eV)0 0.4710972E-01 ( 10282eV)0 0.4710970E-01 ( 10282eV)0 -01157643E+00 ( -3.150eV)0 -02686263E+00 ( -70310eV)0 oBrillou i zont porin: 90 pathlength= 13.804563 k =< 0.91 0727 0.00> . 0 =< 0.86 0684 0.00> 0 orbistase di2ies:0 0.1643691E+01 ( 440727eV)0 0.1587707E+01 ( 43.204eV)0 0.1374974E+01 ( 37.415eV)0 0.1371660E+01 ( 37.325eV)0 0.1345309E+01 ( 36.608eV)0 0.1323853E+01 ( 36.024eV)0 0.1313662E+01 ( 35.747eV)0 0.1282360E+01 ( 34.895eV)0 0.1271861E+01 ( 34.609eV)0 0.1269952E+01 ( 34.557eV)0 0.1096334E+01 ( 29.833eV)0 0.1087441E+01 ( 29.591eV)0 0.1066809E+01 ( 29.030eV)0 0.1060773E+01 ( 28.865eV)0 0.1048344E+01 ( 28.527eV)0 0.1047046E+01 ( 28.492eV)0 0.1010079E+01 ( 270486eV)0 0.8228912E+00 ( 22.392eV)0 0.8073746E+00 ( 21.970eV)0 0.8068012E+00 ( 21.954eV)0 0.7932927E+00 ( 21.587eV)0 0.7780975E+00 ( 210173eV)0 0.7644369E+00 ( 20.802eV)0 0.7413547E+00 ( 20.173eV)0 0.7072585E+00 ( 19.246eV)0 0.6734676E+00 ( 18.326eV)0 0.4622405E+00 ( 12.578eV)0 0.4202761E+00 ( 11.436eV)0 0.4067632E+00 ( 11.069eV)0 0.2910493E+00 ( 7.920eV)0 0.2848391E+00 ( 70751eV)0 0.2596924E+00 ( 70067eV)0 0.2354039E+00 ( 6.406eV)0 0.2225232E+00 ( 6.055eV)0 0.1997772E+00 ( 5.436eV)0 0.1904211E+00 ( 50182eV)0 0.9532910E-01 ( 20594eV)0 0.5425774E-01 ( 10476eV)0 0.4098327E-01 ( 10115eV)0 -01708040E-02 ( -0.046eV)0 -01131804E+00 ( -3.080eV)0 -02657869E+00 ( -70232eV)0 oBrillou i zont porin: 91 pathlength= 13.890093 k =< 0182 0727 0.00> . 0 =< 0171 0684 0.00> 0 orbistase di2ies:0 0.1638063E+01 ( 440574eV)0 0.1512248E+01 ( 41.151eV)0 0.1404219E+01 ( 38.211eV)0 0.1349047E+01 ( 36.710eV)0 0.1348902E+01 ( 36.706eV)0 0.1331346E+01 ( 36.228eV)0 0.1305259E+01 ( 35.518eV)0 0.1279284E+01 ( 34.811eV)0 0.1275979E+01 ( 340721eV)0 0.1230915E+01 ( 33.495eV)0 0.1091239E+01 ( 29.694eV)0 0.1091134E+01 ( 29.692eV)0 0.1061324E+01 ( 28.880eV)0 0.1051227E+01 ( 28.606eV)0 0.1020224E+01 ( 270762eV)0 0.1015309E+01 ( 270628eV)0 0.1009421E+01 ( 27.468eV)0 0.8779756E+00 ( 23.891eV)0 0.8165612E+00 ( 22.220eV)0 0.8093350E+00 ( 22.023eV)0 0.8068100E+00 ( 210955eV)0 0.8061881E+00 ( 210938eV)0 0.7577623E+00 ( 20.620eV)0 0.7362676E+00 ( 20.035eV)0 0.7230570E+00 ( 19.676eV)0 0.7068852E+00 ( 19.235eV)0 0.4727928E+00 ( 12.865eV)0 0.3964001E+00 ( 100787eV)0 0.3734408E+00 ( 10.162eV)0 0.2894390E+00 ( 70876eV)0 0.2891884E+00 ( 70869eV)0 0.2650745E+00 ( 7.213eV)0 0.2570791E+00 ( 6.996eV)0 0.2275978E+00 ( 6.193eV)0 0.1917606E+00 ( 5.218eV)0 0.1636367E+00 ( 40453eV)0 0.1395774E+00 ( 3.798eV)0 0.6415312E-01 ( 10746eV)0 0.3240466E-01 ( 0.882eV)0 -04880540E-01 ( 1.328eV)0 -01054525E+00 ( -2.870eV)0 -02572759E+00 ( -70001eV)0 oBrillou i zont porin: 92 pathlength= 13.975624 k =< 0273 0727 0.00> . 0 =< 0257 0684 0.00> 0 orbistase di2ies:0 0.1584559E+01 ( 43.118eV)0 0.1427165E+01 ( 38.835eV)0 0.1370145E+01 ( 37.284eV)0 0.1339549E+01 ( 36.451eV)0 0.1339549E+01 ( 36.451eV)0 0.1307185E+01 ( 35.571eV)0 0.1307185E+01 ( 35.571eV)0 0.1285106E+01 ( 34.970eV)0 0.1271762E+01 ( 34.607eV)0 0.1184538E+01 ( 32.233eV)0 0.1085398E+01 ( 29.535eV)0 0.1062086E+01 ( 28.901eV)0 0.1062086E+01 ( 28.901eV)0 0.1027894E+01 ( 270971eV)0 0.1025506E+01 ( 270906eV)0 0.9707232E+00 ( 26.415eV)0 0.9707230E+00 ( 26.415eV)0 0.9375567E+00 ( 25.512eV)0 0.8459881E+00 ( 23.021eV)0 0.8459881E+00 ( 23.021eV)0 0.8188430E+00 ( 22.282eV)0 0.8175040E+00 ( 22.246eV)0 0.7637150E+00 ( 200782eV)0 0.7553758E+00 ( 20.555eV)0 0.7553757E+00 ( 20.555eV)0 0.7251137E+00 ( 19.732eV)0 0.4688191E+00 ( 12.757eV)0 0.3659181E+00 ( 90957eV)0 0.3385773E+00 ( 9.213eV)0 0.3088139E+00 ( 8.403eV)0 0.2906361E+00 ( 7.909eV)0 0.2906361E+00 ( 7.909eV)0 0.2389361E+00 ( 6.502eV)0 0.2389361E+00 ( 6.502eV)0 0.1772316E+00 ( 4.823eV)0 0.1772316E+00 ( 4.823eV)0 0.1503923E+00 ( 4.092eV)0 0.7745369E-01 ( 20108eV)0 0.1728351E-01 ( 0.470eV)0 -09274321E-01 ( 2.524eV)0 -09274323E-01 ( 2.524eV)0 -02431399E+00 ( -6.616eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 93 == 0 = OoptimisingBrillou i Zont Porin: 94 == 0 = OoptimisingBrillou i Zont Porin: 95 == 0 = OoptimisingBrillou i Zont Porin: 96 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0925875E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0915198E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0107399E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0986239E-04 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 93 pathlength= 14.061155 k =< 0363 0727 0.00> . 0 =< 0342 0684 0.00> 0 orbistase di2ies:0 0.1538763E+01 ( 41.872eV)0 0.1453504E+01 ( 39.552eV)0 0.1395553E+01 ( 37.975eV)0 0.1346656E+01 ( 36.645eV)0 0.1319192E+01 ( 35.897eV)0 0.1311420E+01 ( 35.686eV)0 0.1295792E+01 ( 35.261eV)0 0.1259000E+01 ( 34.259eV)0 0.1254326E+01 ( 34.132eV)0 0.1156170E+01 ( 31.461eV)0 0.1063998E+01 ( 28.953eV)0 0.1062098E+01 ( 28.901eV)0 0.1017400E+01 ( 270685eV)0 0.1011696E+01 ( 270530eV)0 0.9990280E+00 ( 27.185eV)0 0.9869545E+00 ( 26.857eV)0 0.9412942E+00 ( 25.614eV)0 0.9362397E+00 ( 25.477eV)0 0.8789923E+00 ( 23.919eV)0 0.8725804E+00 ( 23.744eV)0 0.8582551E+00 ( 23.354eV)0 0.8341366E+00 ( 22.698eV)0 0.8131296E+00 ( 22.127eV)0 0.7695823E+00 ( 20.942eV)0 0.7565776E+00 ( 20.588eV)0 0.7482333E+00 ( 20.361eV)0 0.4496067E+00 ( 12.235eV)0 0.3343128E+00 ( 90097eV)0 0.3326919E+00 ( 9.053eV)0 0.3158466E+00 ( 80595eV)0 0.3042143E+00 ( 80278eV)0 0.2965306E+00 ( 80069eV)0 0.2559035E+00 ( 6.964eV)0 0.2113086E+00 ( 5.750eV)0 0.2094782E+00 ( 5.700eV)0 0.1575111E+00 ( 4.286eV)0 0.1520175E+00 ( 4.137eV)0 0.9419427E-01 ( 20563eV)0 -04737179E-02 ( -0.129eV)0 -07539920E-01 ( -2.052eV)0 -01326602E+00 ( -3.610eV)0 -02234458E+00 ( -6.080eV)0 oBrillou i zont porin: 94 pathlength= 14.146685 k =< 0455 0727 0.00> . 0 =< 0428 0684 0.00> 0 orbistase di2ies:0 0.1482054E+01 ( 4-0329eV)0 0.1475335E+01 ( 4-0146eV)0 0.1367753E+01 ( 37.219eV)0 0.1354253E+01 ( 36.851eV)0 0.1311332E+01 ( 35.683eV)0 0.1305492E+01 ( 35.525eV)0 0.1292979E+01 ( 35.184eV)0 0.1268690E+01 ( 34.523eV)0 0.1199234E+01 ( 32.633eV)0 0.1159736E+01 ( 31.558eV)0 0.1058430E+01 ( 28.802eV)0 0.1040535E+01 ( 28.315eV)0 0.1025193E+01 ( 270897eV)0 0.9770361E+00 ( 26.587eV)0 0.9761498E+00 ( 26.563eV)0 0.9650832E+00 ( 26.261eV)0 0.9375720E+00 ( 25.513eV)0 0.9363344E+00 ( 250479eV)0 0.9104765E+00 ( 24.776eV)0 0.8846637E+00 ( 24.073eV)0 0.8752283E+00 ( 23.816eV)0 0.8582040E+00 ( 23.353eV)0 0.8371192E+00 ( 22.779eV)0 0.7882648E+00 ( 210450eV)0 0.7656137E+00 ( 20.834eV)0 0.7604299E+00 ( 20.693eV)0 0.4175638E+00 ( 110363eV)0 0.3769620E+00 ( 100258eV)0 0.3130394E+00 ( 8.518eV)0 0.3051478E+00 ( 8.304eV)0 0.3044307E+00 ( 80284eV)0 0.2779593E+00 ( 7.564eV)0 0.2712850E+00 ( 70382eV)0 0.2400125E+00 ( 6.531eV)0 0.1858061E+00 ( 50056eV)0 0.1650908E+00 ( 40492eV)0 0.1355538E+00 ( 3.689eV)0 0.1138849E+00 ( 3.099eV)0 -02974570E-01 ( -0.809eV)0 -05401748E-01 ( 1.470eV)0 -01679793E+00 ( -4.571eV)0 -01983273E+00 ( -5.397eV)0 oBrillou i zont porin: 95 pathlength= 14.232216 k =< 0545 0727 0.00> . 0 =< 0513 0684 0.00> 0 orbistase di2ies:0 0.1502664E+01 ( 4-0890eV)0 0.1475335E+01 ( 4-0146eV)0 0.1367753E+01 ( 37.219eV)0 0.1354253E+01 ( 36.851eV)0 0.1311332E+01 ( 35.683eV)0 0.1305491E+01 ( 35.525eV)0 0.1292979E+01 ( 35.184eV)0 0.1268689E+01 ( 340523eV)0 0.1199234E+01 ( 32.633eV)0 0.1159735E+01 ( 31.558eV)0 0.1058430E+01 ( 28.802eV)0 0.1040536E+01 ( 28.315eV)0 0.1025193E+01 ( 270897eV)0 0.9770360E+00 ( 26.587eV)0 0.9761496E+00 ( 26.563eV)0 0.9650832E+00 ( 26.261eV)0 0.9375725E+00 ( 25.513eV)0 0.9363347E+00 ( 25.479eV)0 0.9104765E+00 ( 24.776eV)0 0.8846635E+00 ( 24.073eV)0 0.8752283E+00 ( 23.816eV)0 0.8582039E+00 ( 23.353eV)0 0.8371191E+00 ( 22.779eV)0 0.7882646E+00 ( 21.450eV)0 0.7656137E+00 ( 20.834eV)0 0.7604300E+00 ( 200693eV)0 0.4175637E+00 ( 110363eV)0 0.3769621E+00 ( 100258eV)0 0.3130391E+00 ( 8.518eV)0 0.3051474E+00 ( 8.304eV)0 0.3044307E+00 ( 80284eV)0 0.2779593E+00 ( 7.564eV)0 0.2712851E+00 ( 7.382eV)0 0.2400124E+00 ( 6.531eV)0 0.1858057E+00 ( 5.056eV)0 0.1650910E+00 ( 4.492eV)0 0.1355544E+00 ( 3.689eV)0 0.1138852E+00 ( 3.099eV)0 -02974589E-01 ( -0.809eV)0 -05401716E-01 ( 1.470eV)0 -01679792E+00 ( -40571eV)0 -01983273E+00 ( -5.397eV)0 oBrillou i zont porin: 96 pathlength= 14.317747 k =< 0636 0727 0.00> . 0 =< 0599 0684 0.00> 0 orbistase di2ies:0 0.1535651E+01 ( 41.788eV)0 0.1453504E+01 ( 39.552eV)0 0.1395552E+01 ( 37.975eV)0 0.1346656E+01 ( 36.645eV)0 0.1319191E+01 ( 35.897eV)0 0.1311420E+01 ( 35.686eV)0 0.1295791E+01 ( 35.261eV)0 0.1258999E+01 ( 34.259eV)0 0.1254326E+01 ( 34.132eV)0 0.1156170E+01 ( 31.461eV)0 0.1063998E+01 ( 28.953eV)0 0.1062098E+01 ( 28.901eV)0 0.1017400E+01 ( 270685eV)0 0.1011696E+01 ( 270530eV)0 0.9990290E+00 ( 27.185eV)0 0.9869534E+00 ( 260857eV)0 0.9412941E+00 ( 25.614eV)0 0.9362400E+00 ( 25.477eV)0 0.8789924E+00 ( 23.919eV)0 0.8725803E+00 ( 23.744eV)0 0.8582552E+00 ( 23.354eV)0 0.8341366E+00 ( 22.698eV)0 0.8131296E+00 ( 22.127eV)0 0.7695823E+00 ( 20.942eV)0 0.7565776E+00 ( 20.588eV)0 0.7482333E+00 ( 20.361eV)0 0.4496066E+00 ( 12.235eV)0 0.3343128E+00 ( 90097eV)0 0.3326920E+00 ( 9.053eV)0 0.3158461E+00 ( 8.595eV)0 0.3042144E+00 ( 8.278eV)0 0.2965308E+00 ( 8.069eV)0 0.2559035E+00 ( 6.964eV)0 0.2113085E+00 ( 5.750eV)0 0.2094781E+00 ( 50700eV)0 0.1575110E+00 ( 4.286eV)0 0.1520178E+00 ( 4.137eV)0 0.9419468E-01 ( 20563eV)0 -04737521E-02 ( -0.129eV)0 -07539917E-01 ( -2.052eV)0 -01326602E+00 ( -3.610eV)0 -02234459E+00 ( -6.080eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 97 == 0 = OoptimisingBrillou i Zont Porin: 98 == 0 = OoptimisingBrillou i Zont Porin: 99 == 0 = OoptimisingBrillou i Zont Porin: 100 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0908590E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0943569E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0930528E-04 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0186144E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 97 pathlength= 14.403277 k =< 0727 0727 0.00> . 0 =< 0684 0684 0.00> 0 orbistase di2ies:0 0.1584559E+01 ( 43.118eV)0 0.1448722E+01 ( 39.422eV)0 0.1427167E+01 ( 38.836eV)0 0.1339549E+01 ( 36.451eV)0 0.1339549E+01 ( 36.451eV)0 0.1307185E+01 ( 35.571eV)0 0.1307185E+01 ( 35.571eV)0 0.1285106E+01 ( 34.970eV)0 0.1271763E+01 ( 34.607eV)0 0.1184537E+01 ( 32.233eV)0 0.1085398E+01 ( 29.535eV)0 0.1062086E+01 ( 28.901eV)0 0.1062086E+01 ( 28.901eV)0 0.1027894E+01 ( 270971eV)0 0.1025506E+01 ( 270906eV)0 0.9707231E+00 ( 26.415eV)0 0.9707230E+00 ( 26.415eV)0 0.9375569E+00 ( 250512eV)0 0.8459880E+00 ( 23.021eV)0 0.8459880E+00 ( 23.021eV)0 0.8188430E+00 ( 22.282eV)0 0.8175040E+00 ( 22.246eV)0 0.7637149E+00 ( 20.782eV)0 0.7553758E+00 ( 20.555eV)0 0.7553757E+00 ( 20.555eV)0 0.7251135E+00 ( 19.731eV)0 0.4688191E+00 ( 12.757eV)0 0.3659181E+00 ( 90957eV)0 0.3385775E+00 ( 9.213eV)0 0.3088138E+00 ( 8.403eV)0 0.2906364E+00 ( 70909eV)0 0.2906363E+00 ( 70909eV)0 0.2389363E+00 ( 6.502eV)0 0.2389359E+00 ( 6.502eV)0 0.1772315E+00 ( 4.823eV)0 0.1772315E+00 ( 4.823eV)0 0.1503924E+00 ( 4.092eV)0 0.7745405E-01 ( 20108eV)0 0.1728351E-01 ( 0.470eV)0 -09274287E-01 ( 2.524eV)0 -09274316E-01 ( 2.524eV)0 -02431398E+00 ( -6.616eV)0 oBrillou i zont porin: 98 pathlength= 14.488808 k =< 0818 0727 0.00> . 0 =< 0770 0684 0.00> 0 orbistase di2ies:0 0.1638063E+01 ( 440574eV)0 0.1404219E+01 ( 38.211eV)0 0.1398625E+01 ( 38.059eV)0 0.1349047E+01 ( 36.710eV)0 0.1348902E+01 ( 36.706eV)0 0.1331346E+01 ( 36.228eV)0 0.1305258E+01 ( 35.518eV)0 0.1279284E+01 ( 34.811eV)0 0.1275979E+01 ( 340721eV)0 0.1230915E+01 ( 33.495eV)0 0.1091239E+01 ( 29.694eV)0 0.1091134E+01 ( 29.692eV)0 0.1061324E+01 ( 28.880eV)0 0.1051227E+01 ( 28.606eV)0 0.1020224E+01 ( 270762eV)0 0.1015309E+01 ( 270628eV)0 0.1009421E+01 ( 27.468eV)0 0.8779757E+00 ( 23.891eV)0 0.8165613E+00 ( 22.220eV)0 0.8093351E+00 ( 22.023eV)0 0.8068100E+00 ( 210955eV)0 0.8061882E+00 ( 21.938eV)0 0.7577622E+00 ( 20.620eV)0 0.7362675E+00 ( 20.035eV)0 0.7230571E+00 ( 19.676eV)0 0.7068853E+00 ( 19.235eV)0 0.4727928E+00 ( 12.865eV)0 0.3964001E+00 ( 100787eV)0 0.3734409E+00 ( 100162eV)0 0.2894389E+00 ( 70876eV)0 0.2891886E+00 ( 70869eV)0 0.2650744E+00 ( 70213eV)0 0.2570793E+00 ( 6.996eV)0 0.2275979E+00 ( 6.193eV)0 0.1917606E+00 ( 5.218eV)0 0.1636369E+00 ( 40453eV)0 0.1395774E+00 ( 3.798eV)0 0.6415330E-01 ( 10746eV)0 0.3240465E-01 ( 0.882eV)0 -04880533E-01 ( 1.328eV)0 -01054522E+00 ( -2.870eV)0 -02572759E+00 ( -70001eV)0 oBrillou i zont porin: 99 pathlength= 14.574339 k =< 0909 0727 0.00> . 0 =< 0855 0684 0.00> 0 orbistase di2ies:0 0.1693500E+01 ( 46.083eV)0 0.1587708E+01 ( 43.204eV)0 0.1374974E+01 ( 37.415eV)0 0.1371660E+01 ( 37.325eV)0 0.1345309E+01 ( 36.608eV)0 0.1323853E+01 ( 36.024eV)0 0.1313662E+01 ( 35.747eV)0 0.1282360E+01 ( 34.895eV)0 0.1271860E+01 ( 34.609eV)0 0.1269952E+01 ( 34.557eV)0 0.1096333E+01 ( 29.833eV)0 0.1087441E+01 ( 29.591eV)0 0.1066809E+01 ( 29.030eV)0 0.1060773E+01 ( 28.865eV)0 0.1048343E+01 ( 28.527eV)0 0.1047046E+01 ( 28.492eV)0 0.1010078E+01 ( 270486eV)0 0.8228912E+00 ( 22.392eV)0 0.8073746E+00 ( 21.970eV)0 0.8068015E+00 ( 21.954eV)0 0.7932926E+00 ( 21.587eV)0 0.7780976E+00 ( 210173eV)0 0.7644371E+00 ( 20.802eV)0 0.7413546E+00 ( 20.173eV)0 0.7072585E+00 ( 19.246eV)0 0.6734676E+00 ( 18.326eV)0 0.4622405E+00 ( 12.578eV)0 0.4202758E+00 ( 110436eV)0 0.4067634E+00 ( 11.069eV)0 0.2910487E+00 ( 7.920eV)0 0.2848389E+00 ( 70751eV)0 0.2596923E+00 ( 70067eV)0 0.2354039E+00 ( 6.406eV)0 0.2225233E+00 ( 6.055eV)0 0.1997779E+00 ( 5.436eV)0 0.1904206E+00 ( 5.182eV)0 0.9532906E-01 ( 20594eV)0 0.5425787E-01 ( 10476eV)0 0.4098380E-01 ( 10115eV)0 -01708118E-02 ( -0.046eV)0 -01131802E+00 ( -3.080eV)0 -02657869E+00 ( -70232eV)0 oBrillou i zont porin: 100 pathlength= 15.433911 k =< 0.00 0818 0.00> . 0 =< 0.00 0770 0.00> 0 orbistase di2ies:0 0.1758721E+01 ( 47.858eV)0 0.1511577E+01 ( 41.132eV)0 0.1389290E+01 ( 37.805eV)0 0.1351802E+01 ( 36.785eV)0 0.1351802E+01 ( 36.785eV)0 0.1351802E+01 ( 36.785eV)0 0.1351802E+01 ( 36.785eV)0 0.1343246E+01 ( 36.552eV)0 0.1328529E+01 ( 36.151eV)0 0.1246001E+01 ( 330906eV)0 0.1111397E+01 ( 30.243eV)0 0.1111397E+01 ( 30.243eV)0 0.1111397E+01 ( 30.243eV)0 0.1111397E+01 ( 30.243eV)0 0.1099156E+01 ( 29.910eV)0 0.1099156E+01 ( 29.910eV)0 0.1016600E+01 ( 270663eV)0 0.7614463E+00 ( 20.720eV)0 0.7614462E+00 ( 20.720eV)0 0.7326522E+00 ( 19.937eV)0 0.7287973E+00 ( 19.832eV)0 0.7287973E+00 ( 19.832eV)0 0.7287973E+00 ( 19.832eV)0 0.7287972E+00 ( 19.832eV)0 0.7041258E+00 ( 19.160eV)0 0.6639448E+00 ( 180067eV)0 0.4766579E+00 ( 120971eV)0 0.4635182E+00 ( 120613eV)0 0.4635167E+00 ( 12.613eV)0 0.2786193E+00 ( 7.582eV)0 0.2786193E+00 ( 7.582eV)0 0.2452904E+00 ( 6.675eV)0 0.2452904E+00 ( 6.675eV)0 0.2452904E+00 ( 6.675eV)0 0.2452903E+00 ( 6.675eV)0 0.1446777E+00 ( 3.937eV)0 0.3920443E-01 ( 10067eV)0 0.3920442E-01 ( 10067eV)0 0.3920437E-01 ( 10067eV)0 0.3920430E-01 ( 10067eV)0 -07039070E-01 ( 1.915eV)0 -02828969E+00 ( -70698eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 101 == 0 = OoptimisingBrillou i Zont Porin: 102 == 0 = OoptimisingBrillou i Zont Porin: 103 == 0 = OoptimisingBrillou i Zont Porin: 104 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0195129E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0199749E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0183492E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0986437E-04 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 101 pathlength= 15.519442 k =< 0.91 0818 0.00> . 0 =< 0.86 0770 0.00> 0 orbistase di2ies:0 0.1714776E+01 ( 46.662eV)0 0.1610347E+01 ( 43.820eV)0 0.1384693E+01 ( 37.680eV)0 0.1378967E+01 ( 37.524eV)0 0.1352520E+01 ( 36.804eV)0 0.1349461E+01 ( 360721eV)0 0.1344102E+01 ( 36.575eV)0 0.1331417E+01 ( 36.230eV)0 0.1310812E+01 ( 35.669eV)0 0.1249645E+01 ( 340.05eV)0 0.1114931E+01 ( 30.339eV)0 0.1114551E+01 ( 30.329eV)0 0.1100875E+01 ( 290957eV)0 0.1098621E+01 ( 29.895eV)0 0.1089633E+01 ( 29.651eV)0 0.1087757E+01 ( 29.600eV)0 0.1019663E+01 ( 270747eV)0 0.7684082E+00 ( 20.910eV)0 0.7665915E+00 ( 20.860eV)0 0.7613176E+00 ( 20.717eV)0 0.7475141E+00 ( 20.341eV)0 0.7433038E+00 ( 20.226eV)0 0.7162636E+00 ( 19.491eV)0 0.7153908E+00 ( 19.467eV)0 0.7055727E+00 ( 19.200eV)0 0.6759479E+00 ( 18.394eV)0 0.4875747E+00 ( 130268eV)0 0.4533492E+00 ( 120336eV)0 0.4417245E+00 ( 12.020eV)0 0.2747607E+00 ( 7.477eV)0 0.2714670E+00 ( 7.387eV)0 0.27.9173E+00 ( 7.372eV)0 0.2514926E+00 ( 6.844eV)0 0.2458712E+00 ( 6.691eV)0 0.2147034E+00 ( 5.842eV)0 0.1446823E+00 ( 3.937eV)0 0.9189916E-01 ( 20501eV)0 0.4398934E-01 ( 10197eV)0 0.3716007E-01 ( 10011eV)0 -01210598E-01 ( -0.329eV)0 -06791837E-01 ( -1.848eV)0 -02800403E+00 ( -7.620eV)0 oBrillou i zont porin: 102 pathlength= 15.604972 k =< 0182 0818 0.00> . 0 =< 0171 0770 0.00> 0 orbistase di2ies:0 0.1664724E+01 ( 45.300eV)0 0.1547484E+01 ( 42.110eV)0 0.1404737E+01 ( 38.225eV)0 0.1349258E+01 ( 36.715eV)0 0.1349258E+01 ( 36.715eV)0 0.1346195E+01 ( 36.632eV)0 0.1346195E+01 ( 36.632eV)0 0.1322921E+01 ( 35.999eV)0 0.1267633E+01 ( 34.494eV)0 0.1260090E+01 ( 34.289eV)0 0.1109557E+01 ( 30.193eV)0 0.1096463E+01 ( 29.837eV)0 0.1096463E+01 ( 29.837eV)0 0.1082172E+01 ( 29.448eV)0 0.1055723E+01 ( 28.728eV)0 0.1055723E+01 ( 28.728eV)0 0.1024856E+01 ( 270888eV)0 0.8195914E+00 ( 220302eV)0 0.7826025E+00 ( 21.296eV)0 0.7731162E+00 ( 21.038eV)0 0.7731161E+00 ( 21.038eV)0 0.7698326E+00 ( 20.948eV)0 0.7353175E+00 ( 20.009eV)0 0.7.91771E+00 ( 19.298eV)0 0.7.91770E+00 ( 19.298eV)0 0.7.32115E+00 ( 19.136eV)0 0.4882290E+00 ( 130285eV)0 0.4281039E+00 ( 11.649eV)0 0.4088359E+00 ( 11.125eV)0 0.2863432E+00 ( 70792eV)0 0.2655521E+00 ( 7.226eV)0 0.2655520E+00 ( 7.226eV)0 0.2525948E+00 ( 6.874eV)0 0.2525946E+00 ( 6.874eV)0 0.1853288E+00 ( 5.043eV)0 0.1438135E+00 ( 3.913eV)0 0.1438134E+00 ( 3.913eV)0 0.5227707E-01 ( 10423eV)0 0.3605479E-01 ( 0.981eV)0 -06064008E-01 ( 1.650eV)0 -06064018E-01 ( 1.650eV)0 -02714882E+00 ( -70388eV)0 oBrillou i zont porin: 103 pathlength= 15.690503 k =< 0273 0818 0.00> . 0 =< 0257 0770 0.00> 0 orbistase di2ies:0 0.1620366E+01 ( 44.093eV)0 0.1512248E+01 ( 41.151eV)0 0.1404219E+01 ( 38.211eV)0 0.1349047E+01 ( 36.710eV)0 0.1348902E+01 ( 36.706eV)0 0.1331346E+01 ( 36.228eV)0 0.1305258E+01 ( 35.518eV)0 0.1279284E+01 ( 34.811eV)0 0.1275979E+01 ( 340721eV)0 0.1230915E+01 ( 33.495eV)0 0.1091239E+01 ( 29.694eV)0 0.1091134E+01 ( 29.692eV)0 0.1061324E+01 ( 28.880eV)0 0.1051227E+01 ( 28.606eV)0 0.1020224E+01 ( 270762eV)0 0.1015309E+01 ( 270628eV)0 0.1009421E+01 ( 27.468eV)0 0.8779759E+00 ( 23.891eV)0 0.8165611E+00 ( 22.220eV)0 0.8093351E+00 ( 22.023eV)0 0.8068100E+00 ( 210955eV)0 0.8061881E+00 ( 210938eV)0 0.7577622E+00 ( 20.620eV)0 0.7362675E+00 ( 20.035eV)0 0.7230571E+00 ( 19.676eV)0 0.7068853E+00 ( 19.235eV)0 0.4727929E+00 ( 120865eV)0 0.3964002E+00 ( 100787eV)0 0.3734408E+00 ( 10.162eV)0 0.2894390E+00 ( 70876eV)0 0.2891884E+00 ( 70869eV)0 0.2650744E+00 ( 70213eV)0 0.2570792E+00 ( 6.996eV)0 0.2275978E+00 ( 6.193eV)0 0.1917608E+00 ( 5.218eV)0 0.1636367E+00 ( 40453eV)0 0.1395774E+00 ( 3.798eV)0 0.6415322E-01 ( 10746eV)0 0.3240473E-01 ( 0.882eV)0 -04880537E-01 ( 1.328eV)0 -01054524E+00 ( -2.870eV)0 -02572758E+00 ( -70001eV)0 oBrillou i zont porin: 104 pathlength= 15.776034 k =< 0363 0818 0.00> . 0 =< 0342 0770 0.00> 0 orbistase di2ies:0 0.1582238E+01 ( 43.055eV)0 0.1434937E+01 ( 39.047eV)0 0.1385946E+01 ( 37.714eV)0 0.1352775E+01 ( 36.811eV)0 0.1343906E+01 ( 36.570eV)0 0.1309970E+01 ( 35.646eV)0 0.1295221E+01 ( 35.245eV)0 0.1257400E+01 ( 34.216eV)0 0.1257344E+01 ( 34.214eV)0 0.1208715E+01 ( 32.891eV)0 0.1078238E+01 ( 29.341eV)0 0.1056792E+01 ( 28.757eV)0 0.1015500E+01 ( 270633eV)0 0.1006915E+01 ( 270400eV)0 0.9930522E+00 ( 27.023eV)0 0.9720539E+00 ( 26.451eV)0 0.9612077E+00 ( 26.156eV)0 0.9377338E+00 ( 25.517eV)0 0.8622979E+00 ( 23.465eV)0 0.8566674E+00 ( 23.311eV)0 0.8469146E+00 ( 23.046eV)0 0.8442351E+00 ( 22.973eV)0 0.8159767E+00 ( 22.204eV)0 0.7616264E+00 ( 20.725eV)0 0.7290968E+00 ( 19.840eV)0 0.7.86366E+00 ( 19.283eV)0 0.4441054E+00 ( 12.085eV)0 0.3637668E+00 ( 90899eV)0 0.3379915E+00 ( 9.197eV)0 0.3232210E+00 ( 8.795eV)0 0.2829638E+00 ( 7.700eV)0 0.2827928E+00 ( 7.695eV)0 0.2550064E+00 ( 6.939eV)0 0.2331669E+00 ( 6.345eV)0 0.2015032E+00 ( 5.483eV)0 0.1553898E+00 ( 4.228eV)0 0.1295728E+00 ( 3.526eV)0 0.7922725E-01 ( 20156eV)0 0.2224050E-01 ( 0.605eV)0 -03295575E-01 ( -0.897eV)0 -0.1459105E+00 ( -3.970eV)0 -02374707E+00 ( -6.462eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 105 == 0 = OoptimisingBrillou i Zont Porin: 106 == 0 = OoptimisingBrillou i Zont Porin: 107 == 0 = OoptimisingBrillou i Zont Porin: 108 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0998338E-04 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0102411E-03 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0104511E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0942083E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 105 pathlength= 15.861564 k =< 0455 0818 0.00> . 0 =< 0428 0770 0.00> 0 orbistase di2ies:0 0.1550655E+01 ( 420196eV)0 0.1526156E+01 ( 41.529eV)0 0.1368823E+01 ( 37.248eV)0 0.1358515E+01 ( 36.967eV)0 0.1332233E+01 ( 36.252eV)0 0.1315037E+01 ( 35.784eV)0 0.1285731E+01 ( 34.987eV)0 0.1264524E+01 ( 34.410eV)0 0.1220220E+01 ( 33.204eV)0 0.1204265E+01 ( 32.770eV)0 0.1050266E+01 ( 28.579eV)0 0.1008865E+01 ( 270453eV)0 0.1005352E+01 ( 270357eV)0 0.9640144E+00 ( 260232eV)0 0.9602154E+00 ( 260129eV)0 0.9471039E+00 ( 25.772eV)0 0.9401470E+00 ( 25.583eV)0 0.9289030E+00 ( 25.277eV)0 0.9101953E+00 ( 24.768eV)0 0.8938102E+00 ( 240322eV)0 0.8840229E+00 ( 24.056eV)0 0.8789455E+00 ( 23.918eV)0 0.8617461E+00 ( 23.449eV)0 0.8119865E+00 ( 22.095eV)0 0.7208510E+00 ( 19.616eV)0 0.7135994E+00 ( 19.418eV)0 0.4064154E+00 ( 11.059eV)0 0.3633065E+00 ( 9.913eV)0 0.3330483E+00 ( 9.063eV)0 0.3058132E+00 ( 80322eV)0 0.3033696E+00 ( 80255eV)0 0.2714922E+00 ( 70388eV)0 0.2691783E+00 ( 7.325eV)0 0.2607408E+00 ( 70095eV)0 0.1782878E+00 ( 4.851eV)0 0.1615213E+00 ( 4.395eV)0 0.1142459E+00 ( 3.109eV)0 0.9652149E-01 ( 20627eV)0 0.5417825E-02 ( 0.147eV)0 -0.1419228E-01 ( -0.386eV)0 -01815956E+00 ( -4.942eV)0 -02121949E+00 ( -5.774eV)0 oBrillou i zont porin: 106 pathlength= 15.947095 k =< 0545 0818 0.00> . 0 =< 0513 0770 0.00> 0 orbistase di2ies:0 0.1550656E+01 ( 420196eV)0 0.1482305E+01 ( 4-0336eV)0 0.1368823E+01 ( 37.248eV)0 0.1358515E+01 ( 36.967eV)0 0.1332233E+01 ( 36.252eV)0 0.1315037E+01 ( 35.784eV)0 0.1285731E+01 ( 34.987eV)0 0.1264524E+01 ( 34.410eV)0 0.1220220E+01 ( 33.204eV)0 0.1204265E+01 ( 32.770eV)0 0.1050266E+01 ( 28.579eV)0 0.1008865E+01 ( 270453eV)0 0.1005352E+01 ( 270357eV)0 0.9640148E+00 ( 26.232eV)0 0.9602160E+00 ( 26.129eV)0 0.9471039E+00 ( 25.772eV)0 0.9401467E+00 ( 25.583eV)0 0.9289019E+00 ( 25.277eV)0 0.9101953E+00 ( 24.768eV)0 0.8938111E+00 ( 240322eV)0 0.8840230E+00 ( 24.056eV)0 0.8789455E+00 ( 23.918eV)0 0.8617459E+00 ( 23.449eV)0 0.8119863E+00 ( 22.095eV)0 0.7208509E+00 ( 19.616eV)0 0.7135991E+00 ( 19.418eV)0 0.4064151E+00 ( 11.059eV)0 0.3633066E+00 ( 9.913eV)0 0.3330483E+00 ( 9.063eV)0 0.3058133E+00 ( 80322eV)0 0.3033697E+00 ( 80255eV)0 0.2714921E+00 ( 7.388eV)0 0.2691781E+00 ( 7.325eV)0 0.2607409E+00 ( 70095eV)0 0.1782875E+00 ( 4.851eV)0 0.1615217E+00 ( 40395eV)0 0.1142458E+00 ( 3.109eV)0 0.9652150E-01 ( 20627eV)0 0.5417558E-02 ( 0.147eV)0 -0.1419204E-01 ( -0.386eV)0 -01815956E+00 ( -4.942eV)0 -02121949E+00 ( -5.774eV)0 oBrillou i zont porin: 107 pathlength= 16.032626 k =< 0636 0818 0.00> . 0 =< 0599 0770 0.00> 0 orbistase di2ies:0 0.1582238E+01 ( 43.055eV)0 0.1510509E+01 ( 41.103eV)0 0.1385946E+01 ( 37.714eV)0 0.1352775E+01 ( 36.811eV)0 0.1343906E+01 ( 36.570eV)0 0.1309969E+01 ( 35.646eV)0 0.1295221E+01 ( 35.245eV)0 0.1257401E+01 ( 34.216eV)0 0.1257344E+01 ( 34.214eV)0 0.1208715E+01 ( 32.891eV)0 0.1078238E+01 ( 29.341eV)0 0.1056793E+01 ( 28.757eV)0 0.1015500E+01 ( 270633eV)0 0.1006915E+01 ( 270400eV)0 0.9930522E+00 ( 27.023eV)0 0.9720539E+00 ( 26.451eV)0 0.9612078E+00 ( 26.156eV)0 0.9377339E+00 ( 250517eV)0 0.8622979E+00 ( 23.465eV)0 0.8566675E+00 ( 23.311eV)0 0.8469145E+00 ( 23.046eV)0 0.8442353E+00 ( 22.973eV)0 0.8159767E+00 ( 22.204eV)0 0.7616265E+00 ( 20.725eV)0 0.7290968E+00 ( 19.840eV)0 0.7.86366E+00 ( 19.283eV)0 0.4441051E+00 ( 12.085eV)0 0.3637668E+00 ( 90899eV)0 0.3379916E+00 ( 9.197eV)0 0.3232211E+00 ( 8.795eV)0 0.2829638E+00 ( 7.700eV)0 0.2827923E+00 ( 7.695eV)0 0.2550065E+00 ( 6.939eV)0 0.2331668E+00 ( 6.345eV)0 0.2015034E+00 ( 5.483eV)0 0.1553906E+00 ( 4.228eV)0 0.1295728E+00 ( 3.526eV)0 0.7922757E-01 ( 20156eV)0 0.2223978E-01 ( 0.605eV)0 -03295607E-01 ( -0.897eV)0 -0.1459105E+00 ( -3.970eV)0 -02374707E+00 ( -6.462eV)0 oBrillou i zont porin: 108 pathlength= 16.118156 k =< 0727 0818 0.00> . 0 =< 0684 0770 0.00> 0 orbistase di2ies:0 0.1638063E+01 ( 440574eV)0 0.1512248E+01 ( 41.151eV)0 0.1404219E+01 ( 38.211eV)0 0.1349047E+01 ( 36.710eV)0 0.1348902E+01 ( 36.706eV)0 0.1331346E+01 ( 36.228eV)0 0.1305258E+01 ( 35.518eV)0 0.1279284E+01 ( 34.811eV)0 0.1275979E+01 ( 340721eV)0 0.1230915E+01 ( 33.495eV)0 0.1091239E+01 ( 29.694eV)0 0.1091134E+01 ( 29.692eV)0 0.1061324E+01 ( 28.880eV)0 0.1051227E+01 ( 28.606eV)0 0.1020224E+01 ( 270762eV)0 0.1015309E+01 ( 270628eV)0 0.1009421E+01 ( 27.468eV)0 0.8779757E+00 ( 23.891eV)0 0.8165612E+00 ( 22.220eV)0 0.8093351E+00 ( 22.023eV)0 0.8068100E+00 ( 210955eV)0 0.8061882E+00 ( 21.938eV)0 0.7577622E+00 ( 20.620eV)0 0.7362675E+00 ( 20.035eV)0 0.7230569E+00 ( 19.676eV)0 0.7068852E+00 ( 19.235eV)0 0.4727928E+00 ( 12.865eV)0 0.3964002E+00 ( 100787eV)0 0.3734409E+00 ( 100162eV)0 0.2894389E+00 ( 70876eV)0 0.2891887E+00 ( 7.869eV)0 0.2650747E+00 ( 7.213eV)0 0.2570793E+00 ( 6.996eV)0 0.2275978E+00 ( 6.193eV)0 0.1917606E+00 ( 5.218eV)0 0.1636369E+00 ( 40453eV)0 0.1395774E+00 ( 3.798eV)0 0.6415341E-01 ( 10746eV)0 0.3240463E-01 ( 0.882eV)0 -04880537E-01 ( 1.328eV)0 -01054524E+00 ( -2.870eV)0 -02572758E+00 ( -70001eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 109 == 0 = OoptimisingBrillou i Zont Porin: 110 == 0 = OoptimisingBrillou i Zont Porin: 111 == 0 = OoptimisingBrillou i Zont Porin: 112 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0101412E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0102131E-03 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0192099E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0206852E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 109 pathlength= 16.203687 k =< 0818 0818 0.00> . 0 =< 0770 0770 0.00> 0 orbistase di2ies:0 0.1664724E+01 ( 45.300eV)0 0.1547485E+01 ( 420110eV)0 0.1404737E+01 ( 38.225eV)0 0.1349258E+01 ( 36.715eV)0 0.1349258E+01 ( 36.715eV)0 0.1346195E+01 ( 36.632eV)0 0.1346195E+01 ( 36.632eV)0 0.1322921E+01 ( 35.999eV)0 0.1267633E+01 ( 34.494eV)0 0.1260090E+01 ( 34.289eV)0 0.1109558E+01 ( 30.193eV)0 0.1096463E+01 ( 29.837eV)0 0.1096463E+01 ( 29.837eV)0 0.1082172E+01 ( 29.448eV)0 0.1055723E+01 ( 28.728eV)0 0.1055723E+01 ( 28.728eV)0 0.1024856E+01 ( 270888eV)0 0.8195914E+00 ( 220302eV)0 0.7826026E+00 ( 210296eV)0 0.7731164E+00 ( 210038eV)0 0.7731162E+00 ( 21.038eV)0 0.7698342E+00 ( 20.948eV)0 0.7353160E+00 ( 20.009eV)0 0.7.91771E+00 ( 19.298eV)0 0.7.91770E+00 ( 19.298eV)0 0.7.32111E+00 ( 19.135eV)0 0.4882288E+00 ( 130285eV)0 0.4281039E+00 ( 11.649eV)0 0.4088360E+00 ( 11.125eV)0 0.2863432E+00 ( 70792eV)0 0.2655521E+00 ( 7.226eV)0 0.2655521E+00 ( 7.226eV)0 0.2525949E+00 ( 6.874eV)0 0.2525948E+00 ( 6.874eV)0 0.1853287E+00 ( 5.043eV)0 0.1438134E+00 ( 3.913eV)0 0.1438134E+00 ( 3.913eV)0 0.5227722E-01 ( 10423eV)0 0.3605481E-01 ( 0.981eV)0 -06064016E-01 ( 1.650eV)0 -06064021E-01 ( 1.650eV)0 -02714882E+00 ( -70388eV)0 oBrillou i zont porin: 110 pathlength= 16.289218 k =< 0909 0818 0.00> . 0 =< 0855 0770 0.00> 0 orbistase di2ies:0 0.1714778E+01 ( 46.662eV)0 0.1446324E+01 ( 390357eV)0 0.1384693E+01 ( 37.680eV)0 0.1378967E+01 ( 37.524eV)0 0.1352520E+01 ( 36.804eV)0 0.1349461E+01 ( 360721eV)0 0.1344103E+01 ( 36.575eV)0 0.1331416E+01 ( 36.230eV)0 0.1310812E+01 ( 35.669eV)0 0.1249645E+01 ( 340.05eV)0 0.1114932E+01 ( 30.339eV)0 0.1114551E+01 ( 30.329eV)0 0.1100875E+01 ( 290957eV)0 0.1098621E+01 ( 29.895eV)0 0.1089633E+01 ( 29.651eV)0 0.1087757E+01 ( 29.600eV)0 0.1019663E+01 ( 270747eV)0 0.7684082E+00 ( 20.910eV)0 0.7665914E+00 ( 20.860eV)0 0.7613166E+00 ( 20.717eV)0 0.7475147E+00 ( 20.341eV)0 0.7433031E+00 ( 20.226eV)0 0.7162634E+00 ( 19.491eV)0 0.7153919E+00 ( 19.467eV)0 0.7055726E+00 ( 19.200eV)0 0.6759481E+00 ( 18.394eV)0 0.4875748E+00 ( 130268eV)0 0.4533491E+00 ( 12.336eV)0 0.4417245E+00 ( 12.020eV)0 0.2747608E+00 ( 7.477eV)0 0.2714670E+00 ( 7.387eV)0 0.27.9172E+00 ( 70372eV)0 0.2514928E+00 ( 6.844eV)0 0.2458715E+00 ( 6.691eV)0 0.2147036E+00 ( 5.842eV)0 0.1446837E+00 ( 3.937eV)0 0.9189759E-01 ( 20501eV)0 0.4398940E-01 ( 10197eV)0 0.3715977E-01 ( 10011eV)0 -01210626E-01 ( -0.329eV)0 -06791833E-01 ( 1.848eV)0 -02800403E+00 ( -7.620eV)0 oBrillou i zont porin: 111 pathlength= 17.148790 k =< 0.00 0909 0.00> . 0 =< 0.00 0855 0.00> 0 orbistase di2ies:0 0.1728799E+01 ( 47.043eV)0 0.1705375E+01 ( 46.406eV)0 0.1415392E+01 ( 38.515eV)0 0.1386872E+01 ( 37.739eV)0 0.1370227E+01 ( 37.286eV)0 0.1370227E+01 ( 37.286eV)0 0.1370227E+01 ( 37.286eV)0 0.1370227E+01 ( 37.286eV)0 0.1362586E+01 ( 37.078eV)0 0.1231596E+01 ( 33.514eV)0 0.1129507E+01 ( 30.736eV)0 0.1129506E+01 ( 30.736eV)0 0.1129506E+01 ( 30.736eV)0 0.1129506E+01 ( 30.736eV)0 0.1125611E+01 ( 30.630eV)0 0.1125611E+01 ( 30.630eV)0 0.1015215E+01 ( 270626eV)0 0.7263247E+00 ( 19.764eV)0 0.7263223E+00 ( 19.764eV)0 0.7100985E+00 ( 19.323eV)0 0.7052371E+00 ( 19.191eV)0 0.6966722E+00 ( 18.958eV)0 0.6966721E+00 ( 18.958eV)0 0.6966721E+00 ( 18.958eV)0 0.6966721E+00 ( 18.958eV)0 0.6716448E+00 ( 180277eV)0 0.4960377E+00 ( 13.498eV)0 0.4912389E+00 ( 13.367eV)0 0.4912384E+00 ( 13.367eV)0 0.27.3282E+00 ( 70356eV)0 0.27.3280E+00 ( 70356eV)0 0.2614036E+00 ( 70113eV)0 0.2614033E+00 ( 70113eV)0 0.2614032E+00 ( 70113eV)0 0.2614032E+00 ( 70113eV)0 0.8756362E-01 ( 20383eV)0 0.3387678E-01 ( 0.922eV)0 0.3387671E-01 ( 0.922eV)0 0.3387665E-01 ( 0.922eV)0 0.3387663E-01 ( 0.922eV)0 -0.2090850E-01 ( -0.569eV)0 -02914818E+00 ( -7.932eV)0 oBrillou i zont porin: 112 pathlength= 17.234321 k =< 0.91 0909 0.00> . 0 =< 0.86 0855 0.00> 0 orbistase di2ies:0 0.1708396E+01 ( 46.488eV)0 0.1442922E+01 ( 39.264eV)0 0.1404348E+01 ( 38.215eV)0 0.1385281E+01 ( 37.696eV)0 0.1376795E+01 ( 37.465eV)0 0.1376795E+01 ( 37.465eV)0 0.1359578E+01 ( 36.996eV)0 0.1359577E+01 ( 36.996eV)0 0.1343033E+01 ( 36.546eV)0 0.1236266E+01 ( 33.641eV)0 0.1127907E+01 ( 30.692eV)0 0.1123125E+01 ( 30.562eV)0 0.1123125E+01 ( 30.562eV)0 0.1120880E+01 ( 30.501eV)0 0.1116534E+01 ( 300383eV)0 0.1116533E+01 ( 300383eV)0 0.1017340E+01 ( 270683eV)0 0.7372901E+00 ( 20.063eV)0 0.7298911E+00 ( 19.862eV)0 0.7245540E+00 ( 19.716eV)0 0.7180660E+00 ( 19.540eV)0 0.7163744E+00 ( 19.494eV)0 0.7163742E+00 ( 19.494eV)0 0.6897010E+00 ( 18.768eV)0 0.6834511E+00 ( 18.598eV)0 0.6834511E+00 ( 18.598eV)0 0.4992556E+00 ( 13.586eV)0 0.4801930E+00 ( 13.067eV)0 0.4724032E+00 ( 12.855eV)0 0.2723021E+00 ( 7.410eV)0 0.2650367E+00 ( 7.212eV)0 0.2650367E+00 ( 7.212eV)0 0.2635980E+00 ( 70173eV)0 0.2635977E+00 ( 70173eV)0 0.2403736E+00 ( 6.541eV)0 0.8875827E-01 ( 20415eV)0 0.8875826E-01 ( 20415eV)0 0.3708776E-01 ( 10009eV)0 0.3416572E-01 ( 0.930eV)0 -01867309E-01 ( -0.508eV)0 -01867338E-01 ( -0.508eV)0 -02886192E+00 ( -70854eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 113 == 0 = OoptimisingBrillou i Zont Porin: 114 == 0 = OoptimisingBrillou i Zont Porin: 115 == 0 = OoptimisingBrillou i Zont Porin: 116 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0209281E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0193577E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0104571E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0121475E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 113 pathlength= 17.319851 k =< 0182 0909 0.00> . 0 =< 0171 0855 0.00> 0 orbistase di2ies:0 0.1673993E+01 ( 45.552eV)0 0.1610347E+01 ( 43.820eV)0 0.1384693E+01 ( 37.680eV)0 0.1378967E+01 ( 37.524eV)0 0.1352520E+01 ( 36.804eV)0 0.1349461E+01 ( 360721eV)0 0.1344103E+01 ( 36.575eV)0 0.1331416E+01 ( 36.230eV)0 0.1310812E+01 ( 35.669eV)0 0.1249645E+01 ( 340.05eV)0 0.1114931E+01 ( 30.339eV)0 0.1114551E+01 ( 30.329eV)0 0.1100875E+01 ( 290957eV)0 0.1098621E+01 ( 29.895eV)0 0.1089633E+01 ( 29.651eV)0 0.1087757E+01 ( 29.600eV)0 0.1019663E+01 ( 270747eV)0 0.7684081E+00 ( 20.910eV)0 0.7665916E+00 ( 20.860eV)0 0.7613177E+00 ( 20.717eV)0 0.7475147E+00 ( 20.341eV)0 0.7433030E+00 ( 20.226eV)0 0.7162635E+00 ( 19.491eV)0 0.7153904E+00 ( 19.467eV)0 0.7055726E+00 ( 19.200eV)0 0.6759479E+00 ( 18.394eV)0 0.4875747E+00 ( 130268eV)0 0.4533496E+00 ( 12.336eV)0 0.4417244E+00 ( 12.020eV)0 0.2747608E+00 ( 7.477eV)0 0.2714668E+00 ( 7.387eV)0 0.27.9174E+00 ( 70372eV)0 0.2514927E+00 ( 6.844eV)0 0.2458715E+00 ( 6.691eV)0 0.2147036E+00 ( 5.842eV)0 0.1446838E+00 ( 3.937eV)0 0.9189757E-01 ( 20501eV)0 0.4398934E-01 ( 10197eV)0 0.3715994E-01 ( 10011eV)0 -01210624E-01 ( -0.329eV)0 -06791816E-01 ( 1.848eV)0 -02800403E+00 ( -7.620eV)0 oBrillou i zont porin: 114 pathlength= 17.405382 k =< 0273 0909 0.00> . 0 =< 0257 0855 0.00> 0 orbistase di2ies:0 0.1693500E+01 ( 46.083eV)0 0.1587708E+01 ( 43.204eV)0 0.1374974E+01 ( 37.415eV)0 0.1371660E+01 ( 37.325eV)0 0.1345309E+01 ( 36.608eV)0 0.1323853E+01 ( 36.024eV)0 0.1313662E+01 ( 35.747eV)0 0.1282360E+01 ( 34.895eV)0 0.1271860E+01 ( 34.609eV)0 0.1269952E+01 ( 34.557eV)0 0.1096334E+01 ( 29.833eV)0 0.1087440E+01 ( 29.591eV)0 0.1066809E+01 ( 29.030eV)0 0.1060773E+01 ( 28.865eV)0 0.1048343E+01 ( 28.527eV)0 0.1047046E+01 ( 28.492eV)0 0.1010079E+01 ( 270486eV)0 0.8228913E+00 ( 22.392eV)0 0.8073746E+00 ( 21.970eV)0 0.8068005E+00 ( 21.954eV)0 0.7932926E+00 ( 21.587eV)0 0.7780974E+00 ( 210173eV)0 0.7644370E+00 ( 20.802eV)0 0.7413549E+00 ( 20.173eV)0 0.7072593E+00 ( 19.246eV)0 0.6734676E+00 ( 18.326eV)0 0.4622406E+00 ( 12.578eV)0 0.4202761E+00 ( 110436eV)0 0.4067632E+00 ( 110069eV)0 0.2910495E+00 ( 7.920eV)0 0.2848389E+00 ( 70751eV)0 0.2596924E+00 ( 70067eV)0 0.2354038E+00 ( 6.406eV)0 0.2225233E+00 ( 6.055eV)0 0.1997772E+00 ( 5.436eV)0 0.1904211E+00 ( 5.182eV)0 0.9532913E-01 ( 20594eV)0 0.5425775E-01 ( 10476eV)0 0.4098326E-01 ( 10115eV)0 -01708118E-02 ( -0.046eV)0 -01131803E+00 ( -3.080eV)0 -02657869E+00 ( -70232eV)0 oBrillou i zont porin: 115 pathlength= 17.490913 k =< 0363 0909 0.00> . 0 =< 0342 0855 0.00> 0 orbistase di2ies:0 0.1619592E+01 ( 44.072eV)0 0.1582368E+01 ( 43.059eV)0 0.1363513E+01 ( 37.103eV)0 0.1356118E+01 ( 36.902eV)0 0.1340880E+01 ( 36.487eV)0 0.1300244E+01 ( 35.382eV)0 0.1294642E+01 ( 35.229eV)0 0.1282003E+01 ( 34.885eV)0 0.1264002E+01 ( 34.396eV)0 0.1248684E+01 ( 33.979eV)0 0.1063869E+01 ( 28.950eV)0 0.1044971E+01 ( 28.435eV)0 0.1019440E+01 ( 270741eV)0 0.1014559E+01 ( 270608eV)0 0.1002704E+01 ( 270285eV)0 0.9952760E+00 ( 27.083eV)0 0.9769214E+00 ( 26.584eV)0 0.8823696E+00 ( 24.011eV)0 0.8577621E+00 ( 23.341eV)0 0.8541986E+00 ( 23.244eV)0 0.8462297E+00 ( 23.027eV)0 0.8222790E+00 ( 22.376eV)0 0.8210503E+00 ( 22.342eV)0 0.7909797E+00 ( 21.524eV)0 0.6977120E+00 ( 18.986eV)0 0.6752706E+00 ( 18.375eV)0 0.4275725E+00 ( 11.635eV)0 0.3865390E+00 ( 10.518eV)0 0.3707669E+00 ( 1 0.89eV)0 0.3150386E+00 ( 8.573eV)0 0.3034583E+00 ( 80258eV)0 0.2512964E+00 ( 6.838eV)0 0.2439522E+00 ( 6.638eV)0 0.2235992E+00 ( 6.084eV)0 0.1989515E+00 ( 5.414eV)0 0.1738108E+00 ( 4.730eV)0 0.9604307E-01 ( 20613eV)0 0.6694969E-01 ( 10822eV)0 0.4220988E-01 ( 10149eV)0 0.1154974E-01 ( 0.314eV)0 -01539252E+00 ( -4.189eV)0 -02459261E+00 ( -6.692eV)0 oBrillou i zont porin: 116 pathlength= 17.576443 k =< 0455 0909 0.00> . 0 =< 0428 0855 0.00> 0 orbistase di2ies:0 0.1601036E+01 ( 43.567eV)0 0.1549304E+01 ( 420159eV)0 0.1345323E+01 ( 36.608eV)0 0.1344667E+01 ( 36.591eV)0 0.1340528E+01 ( 36.478eV)0 0.1320695E+01 ( 35.938eV)0 0.1275748E+01 ( 34.715eV)0 0.1262887E+01 ( 34.365eV)0 0.1257424E+01 ( 34.217eV)0 0.1255256E+01 ( 34.158eV)0 0.1016965E+01 ( 270673eV)0 0.9932563E+00 ( 27.028eV)0 0.9789492E+00 ( 26.639eV)0 0.9637635E+00 ( 26.226eV)0 0.9588675E+00 ( 26.092eV)0 0.9538138E+00 ( 25.955eV)0 0.9264252E+00 ( 25.210eV)0 0.9260778E+00 ( 25.200eV)0 0.9108119E+00 ( 24.785eV)0 0.9037131E+00 ( 24.591eV)0 0.8837263E+00 ( 24.048eV)0 0.8822894E+00 ( 24.009eV)0 0.8713818E+00 ( 23.712eV)0 0.8464562E+00 ( 23.033eV)0 0.6884208E+00 ( 18.733eV)0 0.6805574E+00 ( 18.519eV)0 0.3877501E+00 ( 100551eV)0 0.3550289E+00 ( 9.661eV)0 0.348.892E+00 ( 9.472eV)0 0.3346201E+00 ( 9.106eV)0 0.3270498E+00 ( 8.900eV)0 0.2961269E+00 ( 8.058eV)0 0.2294286E+00 ( 6.243eV)0 0.2213595E+00 ( 6.024eV)0 0.1798491E+00 ( 4.894eV)0 0.1701097E+00 ( 4.629eV)0 0.9096286E-01 ( 20475eV)0 0.8021072E-01 ( 20183eV)0 0.3710251E-01 ( 10010eV)0 0.2563041E-01 ( 0.697eV)0 -0.1898158E+00 ( -5.165eV)0 -02205492E+00 ( -6.001eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 117 == 0 = OoptimisingBrillou i Zont Porin: 118 == 0 = OoptimisingBrillou i Zont Porin: 119 == 0 = OoptimisingBrillou i Zont Porin: 120 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0104486E-03 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0104417E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0973960E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0928117E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 117 pathlength= 17.661974 k =< 0545 0909 0.00> . 0 =< 0513 0855 0.00> 0 orbistase di2ies:0 0.1601036E+01 ( 43.567eV)0 0.1588116E+01 ( 43.215eV)0 0.1345323E+01 ( 36.608eV)0 0.1344667E+01 ( 36.591eV)0 0.1340528E+01 ( 36.478eV)0 0.1320695E+01 ( 35.938eV)0 0.1275748E+01 ( 34.715eV)0 0.1262887E+01 ( 34.365eV)0 0.1257424E+01 ( 34.217eV)0 0.1255256E+01 ( 34.158eV)0 0.1016965E+01 ( 270673eV)0 0.9932564E+00 ( 27.028eV)0 0.9789492E+00 ( 26.639eV)0 0.9637635E+00 ( 26.226eV)0 0.9588676E+00 ( 26.092eV)0 0.9538139E+00 ( 250955eV)0 0.9264252E+00 ( 25.210eV)0 0.9260777E+00 ( 25.200eV)0 0.9108117E+00 ( 24.785eV)0 0.9037131E+00 ( 24.591eV)0 0.8837262E+00 ( 240048eV)0 0.8822894E+00 ( 24.009eV)0 0.8713817E+00 ( 23.712eV)0 0.8464560E+00 ( 23.033eV)0 0.6884209E+00 ( 18.733eV)0 0.6805573E+00 ( 18.519eV)0 0.3877501E+00 ( 100551eV)0 0.3550288E+00 ( 90661eV)0 0.348.892E+00 ( 9.472eV)0 0.3346203E+00 ( 9.106eV)0 0.3270501E+00 ( 8.900eV)0 0.2961268E+00 ( 8.058eV)0 0.2294285E+00 ( 6.243eV)0 0.2213597E+00 ( 6.024eV)0 0.1798488E+00 ( 4.894eV)0 0.1701099E+00 ( 40629eV)0 0.9096276E-01 ( 20475eV)0 0.8021077E-01 ( 20183eV)0 0.3710244E-01 ( 10010eV)0 0.2563053E-01 ( 0.697eV)0 -0.1898159E+00 ( -5.165eV)0 -02205491E+00 ( -6.001eV)0 oBrillou i zont porin: 118 pathlength= 17.747505 k =< 0636 0909 0.00> . 0 =< 0599 0855 0.00> 0 orbistase di2ies:0 0.1619592E+01 ( 44.072eV)0 0.1506616E+01 ( 40.997eV)0 0.1363513E+01 ( 37.103eV)0 0.1356118E+01 ( 36.902eV)0 0.1340880E+01 ( 36.487eV)0 0.1300243E+01 ( 35.382eV)0 0.1294642E+01 ( 35.229eV)0 0.1282003E+01 ( 34.885eV)0 0.1264002E+01 ( 34.396eV)0 0.1248684E+01 ( 33.979eV)0 0.1063869E+01 ( 28.950eV)0 0.1044971E+01 ( 28.435eV)0 0.1019440E+01 ( 270741eV)0 0.1014560E+01 ( 270608eV)0 0.1002705E+01 ( 270285eV)0 0.9952761E+00 ( 27.083eV)0 0.9769215E+00 ( 26.584eV)0 0.8823697E+00 ( 24.011eV)0 0.8577621E+00 ( 23.341eV)0 0.8541986E+00 ( 23.244eV)0 0.8462298E+00 ( 23.027eV)0 0.8222790E+00 ( 22.376eV)0 0.8210502E+00 ( 22.342eV)0 0.7909797E+00 ( 21.524eV)0 0.6977120E+00 ( 18.986eV)0 0.6752703E+00 ( 18.375eV)0 0.4275726E+00 ( 11.635eV)0 0.3865389E+00 ( 1 0518eV)0 0.3707670E+00 ( 10..89eV)0 0.3150387E+00 ( 80573eV)0 0.3034586E+00 ( 80258eV)0 0.2512963E+00 ( 6.838eV)0 0.2439522E+00 ( 6.638eV)0 0.2235992E+00 ( 6.084eV)0 0.1989516E+00 ( 5.414eV)0 0.1738113E+00 ( 4.730eV)0 0.9604298E-01 ( 20613eV)0 0.6694965E-01 ( 10822eV)0 0.4220932E-01 ( 10149eV)0 0.1154970E-01 ( 0.314eV)0 -01539253E+00 ( -4.189eV)0 -02459261E+00 ( -6.692eV)0 oBrillou i zont porin: 119 pathlength= 17.833035 k =< 0727 0909 0.00> . 0 =< 0684 0855 0.00> 0 orbistase di2ies:0 0.1643691E+01 ( 440727eV)0 0.1587707E+01 ( 43.204eV)0 0.1374974E+01 ( 37.415eV)0 0.1371660E+01 ( 37.325eV)0 0.1345309E+01 ( 36.608eV)0 0.1323853E+01 ( 36.024eV)0 0.1313662E+01 ( 35.747eV)0 0.1282360E+01 ( 34.895eV)0 0.1271860E+01 ( 34.609eV)0 0.1269952E+01 ( 34.557eV)0 0.1096334E+01 ( 29.833eV)0 0.1087441E+01 ( 29.591eV)0 0.1066809E+01 ( 29.030eV)0 0.1060772E+01 ( 28.865eV)0 0.1048344E+01 ( 28.527eV)0 0.1047046E+01 ( 28.492eV)0 0.1010079E+01 ( 270486eV)0 0.8228913E+00 ( 22.392eV)0 0.8073746E+00 ( 21.970eV)0 0.8068015E+00 ( 21.954eV)0 0.7932927E+00 ( 21.587eV)0 0.7780976E+00 ( 21.173eV)0 0.7644370E+00 ( 20.802eV)0 0.7413547E+00 ( 20.173eV)0 0.7072584E+00 ( 19.246eV)0 0.6734676E+00 ( 18.326eV)0 0.4622404E+00 ( 12.578eV)0 0.4202760E+00 ( 11.436eV)0 0.4067633E+00 ( 11.069eV)0 0.2910483E+00 ( 7.920eV)0 0.2848391E+00 ( 7.751eV)0 0.2596920E+00 ( 70067eV)0 0.2354039E+00 ( 6.406eV)0 0.2225232E+00 ( 6.055eV)0 0.1997782E+00 ( 5.436eV)0 0.1904213E+00 ( 5.182eV)0 0.9532910E-01 ( 20594eV)0 0.5425804E-01 ( 10476eV)0 0.4098321E-01 ( 10115eV)0 -01708117E-02 ( -0.046eV)0 -01131804E+00 ( -3.080eV)0 -02657868E+00 ( -7.232eV)0 oBrillou i zont porin: 120 pathlength= 17.918566 k =< 0818 0909 0.00> . 0 =< 0770 0855 0.00> 0 orbistase di2ies:0 0.1714778E+01 ( 46.662eV)0 0.1610347E+01 ( 43.820eV)0 0.1384693E+01 ( 37.680eV)0 0.1378967E+01 ( 37.524eV)0 0.1352520E+01 ( 36.804eV)0 0.1349460E+01 ( 36.721eV)0 0.1344103E+01 ( 36.575eV)0 0.1331416E+01 ( 36.230eV)0 0.1310812E+01 ( 35.669eV)0 0.1249645E+01 ( 340.05eV)0 0.1114932E+01 ( 30.339eV)0 0.1114551E+01 ( 30.329eV)0 0.1100875E+01 ( 290957eV)0 0.1098621E+01 ( 29.895eV)0 0.1089633E+01 ( 29.651eV)0 0.1087757E+01 ( 29.600eV)0 0.1019663E+01 ( 270747eV)0 0.7684084E+00 ( 20.910eV)0 0.7665920E+00 ( 20.860eV)0 0.7613178E+00 ( 20.717eV)0 0.7475149E+00 ( 20.341eV)0 0.7433030E+00 ( 20.226eV)0 0.7162638E+00 ( 19.491eV)0 0.7153906E+00 ( 19.467eV)0 0.7055724E+00 ( 19.200eV)0 0.6759479E+00 ( 18.394eV)0 0.4875745E+00 ( 130268eV)0 0.4533492E+00 ( 12.336eV)0 0.4417245E+00 ( 12.020eV)0 0.2747607E+00 ( 70477eV)0 0.2714670E+00 ( 7.387eV)0 0.27.9173E+00 ( 7.372eV)0 0.2514927E+00 ( 6.844eV)0 0.2458715E+00 ( 6.691eV)0 0.2147033E+00 ( 5.842eV)0 0.1446839E+00 ( 3.937eV)0 0.9189758E-01 ( 20501eV)0 0.4398940E-01 ( 10197eV)0 0.3716016E-01 ( 10011eV)0 -01210629E-01 ( -0.329eV)0 -06791841E-01 ( 1.848eV)0 -02800402E+00 ( -70620eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 121 == 0 = OoptimisingBrillou i Zont Porin: 122 == 0 = OoptimisingBrillou i Zont Porin: 123 == 0 = OoptimisingBrillou i Zont Porin: 124 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0978913E-04 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0368133E-03 ( -04 1996E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0393471E-03 ( -04 1996E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0396802E-03 ( -04 1996E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred Warnsin: Lagrange Multiplier tolerance too high: 0.173767995184682 0 +Try ussinga smaller time stmp0 +Gram-Schmidt besing/peforred, spsi: 1 - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 121 pathlength= 18.004097 k =< 0909 0909 0.00> . 0 =< 0855 0855 0.00> 0 orbistase di2ies:0 0.1708396E+01 ( 46.488eV)0 0.1652867E+01 ( 440977eV)0 0.1404349E+01 ( 38.215eV)0 0.1385282E+01 ( 37.696eV)0 0.1376795E+01 ( 37.465eV)0 0.1376795E+01 ( 37.465eV)0 0.1359578E+01 ( 36.996eV)0 0.1359577E+01 ( 36.996eV)0 0.1343033E+01 ( 36.546eV)0 0.1236266E+01 ( 33.641eV)0 0.1127907E+01 ( 30.692eV)0 0.1123125E+01 ( 30.562eV)0 0.1123125E+01 ( 30.562eV)0 0.1120880E+01 ( 30.501eV)0 0.1116534E+01 ( 300383eV)0 0.1116534E+01 ( 300383eV)0 0.1017340E+01 ( 270683eV)0 0.7372902E+00 ( 20.063eV)0 0.7298938E+00 ( 19.862eV)0 0.7245539E+00 ( 19.716eV)0 0.7180637E+00 ( 19.540eV)0 0.7163742E+00 ( 19.494eV)0 0.7163742E+00 ( 19.494eV)0 0.6897009E+00 ( 18.768eV)0 0.6834511E+00 ( 18.598eV)0 0.6834511E+00 ( 18.598eV)0 0.4992556E+00 ( 13.586eV)0 0.4801925E+00 ( 130067eV)0 0.4724031E+00 ( 12.855eV)0 0.2723020E+00 ( 7.410eV)0 0.2650367E+00 ( 7.212eV)0 0.2650367E+00 ( 7.212eV)0 0.2635979E+00 ( 70173eV)0 0.2635979E+00 ( 70173eV)0 0.2403737E+00 ( 6.541eV)0 0.8875817E-01 ( 20415eV)0 0.8875817E-01 ( 20415eV)0 0.3708779E-01 ( 10009eV)0 0.3416564E-01 ( 0.930eV)0 -01867342E-01 ( -0.508eV)0 -01867342E-01 ( -0.508eV)0 -02886193E+00 ( -7.854eV)0 oBrillou i zont porin: 122 pathlength= 19.216703 k =< 0.00 0.00 0.91> . 0 =< 0.00 0.00 0.86> 0 orbistase di2ies:0 0.1728799E+01 ( 47.043eV)0 0.1705375E+01 ( 46.406eV)0 0.1415392E+01 ( 38.515eV)0 0.1386872E+01 ( 37.739eV)0 0.1370227E+01 ( 37.286eV)0 0.1370227E+01 ( 37.286eV)0 0.1370227E+01 ( 37.286eV)0 0.1370227E+01 ( 37.286eV)0 0.1362585E+01 ( 37.078eV)0 0.1231596E+01 ( 33.514eV)0 0.1129507E+01 ( 30.736eV)0 0.1129506E+01 ( 30.736eV)0 0.1129506E+01 ( 30.736eV)0 0.1129506E+01 ( 30.736eV)0 0.1125612E+01 ( 30.630eV)0 0.1125611E+01 ( 30.630eV)0 0.1015215E+01 ( 270626eV)0 0.7263249E+00 ( 19.764eV)0 0.7263248E+00 ( 19.764eV)0 0.7100992E+00 ( 19.323eV)0 0.7052368E+00 ( 19.191eV)0 0.6966725E+00 ( 18.958eV)0 0.6966721E+00 ( 18.958eV)0 0.6966709E+00 ( 18.958eV)0 0.6966705E+00 ( 18.958eV)0 0.6716461E+00 ( 18.277eV)0 0.4960383E+00 ( 13.498eV)0 0.4912407E+00 ( 13.367eV)0 0.4912389E+00 ( 13.367eV)0 0.27.3298E+00 ( 7.356eV)0 0.27.3282E+00 ( 70356eV)0 0.2614082E+00 ( 70113eV)0 0.2614056E+00 ( 70113eV)0 0.2614035E+00 ( 70113eV)0 0.2614033E+00 ( 70113eV)0 0.8756360E-01 ( 20383eV)0 0.3387718E-01 ( 0.922eV)0 0.3387704E-01 ( 0.922eV)0 0.3387670E-01 ( 0.922eV)0 0.3387666E-01 ( 0.922eV)0 -0.2090850E-01 ( -0.569eV)0 -02914818E+00 ( -7.932eV)0 oBrillou i zont porin: 123 pathlength= 19.302234 k =< 0.91 0.00 0.91> . 0 =< 0.86 0.00 0.86> 0 orbistase di2ies:0 0.1547626E+01 ( 420113eV)0 0.1442921E+01 ( 39.264eV)0 0.1404348E+01 ( 38.215eV)0 0.1385281E+01 ( 37.696eV)0 0.1376796E+01 ( 37.465eV)0 0.1376795E+01 ( 37.465eV)0 0.1359579E+01 ( 36.996eV)0 0.1359577E+01 ( 36.996eV)0 0.1343033E+01 ( 36.546eV)0 0.1236267E+01 ( 33.641eV)0 0.1127907E+01 ( 30.692eV)0 0.1123127E+01 ( 30.562eV)0 0.1123126E+01 ( 30.562eV)0 0.1120880E+01 ( 30.501eV)0 0.1116534E+01 ( 300383eV)0 0.1116534E+01 ( 300383eV)0 0.1017340E+01 ( 270683eV)0 0.7372902E+00 ( 20.063eV)0 0.7298942E+00 ( 19.862eV)0 0.7245540E+00 ( 19.716eV)0 0.7180637E+00 ( 19.540eV)0 0.7163744E+00 ( 19.494eV)0 0.7163743E+00 ( 19.494eV)0 0.6897012E+00 ( 18.768eV)0 0.6834514E+00 ( 18.598eV)0 0.6834511E+00 ( 18.598eV)0 0.4992556E+00 ( 13.586eV)0 0.4801925E+00 ( 130067eV)0 0.4724030E+00 ( 12.855eV)0 0.2723020E+00 ( 7.410eV)0 0.2650367E+00 ( 7.212eV)0 0.2650367E+00 ( 7.212eV)0 0.2635979E+00 ( 70173eV)0 0.2635979E+00 ( 70173eV)0 0.2403736E+00 ( 6.541eV)0 0.8875818E-01 ( 20415eV)0 0.8875817E-01 ( 20415eV)0 0.3708774E-01 ( 10009eV)0 0.3416568E-01 ( 0.930eV)0 -01867343E-01 ( -0.508eV)0 -01867343E-01 ( -0.508eV)0 -02886193E+00 ( -7.854eV)0 oBrillou i zont porin: 124 pathlength= 19.387764 k =< 0182 0.00 0.91> . 0 =< 0171 0.00 0.86> 0 orbistase di2ies:0 0.1610347E+01 ( 43.820eV)0 0.1446325E+01 ( 390357eV)0 0.1384693E+01 ( 37.680eV)0 0.1378966E+01 ( 37.524eV)0 0.1352515E+01 ( 36.804eV)0 0.1349466E+01 ( 36.721eV)0 0.1344103E+01 ( 36.575eV)0 0.1331416E+01 ( 36.230eV)0 0.1310812E+01 ( 35.669eV)0 0.1249646E+01 ( 34..05eV)0 0.1114932E+01 ( 30.339eV)0 0.1114552E+01 ( 30.329eV)0 0.1100875E+01 ( 290957eV)0 0.1098621E+01 ( 29.895eV)0 0.1089633E+01 ( 29.651eV)0 0.1087757E+01 ( 29.600eV)0 0.1019663E+01 ( 270747eV)0 0.7684082E+00 ( 20.910eV)0 0.7665915E+00 ( 20.860eV)0 0.7613180E+00 ( 20.717eV)0 0.7475152E+00 ( 20.341eV)0 0.7433032E+00 ( 20.226eV)0 0.7162638E+00 ( 19.491eV)0 0.7153907E+00 ( 19.467eV)0 0.7055726E+00 ( 19.200eV)0 0.6759479E+00 ( 18.394eV)0 0.4875746E+00 ( 13.268eV)0 0.4533491E+00 ( 12.336eV)0 0.4417244E+00 ( 12.020eV)0 0.2747607E+00 ( 70477eV)0 0.2714669E+00 ( 70387eV)0 0.27.9172E+00 ( 70372eV)0 0.2514927E+00 ( 6.844eV)0 0.2458714E+00 ( 6.691eV)0 0.2147035E+00 ( 5.842eV)0 0.1446836E+00 ( 3.937eV)0 0.9189746E-01 ( 20501eV)0 0.4398925E-01 ( 10197eV)0 0.3715976E-01 ( 10011eV)0 -01210635E-01 ( -0.329eV)0 -06791845E-01 ( 1.848eV)0 -02800404E+00 ( -70620eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 125 == 0 = OoptimisingBrillou i Zont Porin: 126 == 0 = OoptimisingBrillou i Zont Porin: 127 == 0 = OoptimisingBrillou i Zont Porin: 128 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0421485E-03 ( -04 1996E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0104750E-03 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0120587E-03 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0103918E-03 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred Warnsin: Lagrange Multiplier tolerance too high: 70.99130452606769E-005 +Try ussinga smaller time stmp0 +Gram-Schmidt besing/peforred, spsi: 1 - 10 stmepest des cen iteraptons /peforred Warnsin: Lagrange Multiplier tolerance too high: 20597415671382671E-007 +Try ussinga smaller time stmp0 +Gram-Schmidt besing/peforred, spsi: 1 - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 125 pathlength= 19.473295 k =< 0273 0.00 0.91> . 0 =< 0257 0.00 0.86> 0 orbistase di2ies:0 0.1601319E+01 ( 43.574eV)0 0.1471517E+01 ( 40.042eV)0 0.1374975E+01 ( 37.415eV)0 0.1371660E+01 ( 37.325eV)0 0.1345309E+01 ( 36.608eV)0 0.1323853E+01 ( 36.024eV)0 0.1313662E+01 ( 35.747eV)0 0.1282360E+01 ( 34.895eV)0 0.1271860E+01 ( 34.609eV)0 0.1269952E+01 ( 34.557eV)0 0.1096334E+01 ( 29.833eV)0 0.1087441E+01 ( 29.591eV)0 0.1066809E+01 ( 29.030eV)0 0.1060773E+01 ( 28.865eV)0 0.1048343E+01 ( 28.527eV)0 0.1047046E+01 ( 28.492eV)0 0.1010078E+01 ( 270486eV)0 0.8228911E+00 ( 22.392eV)0 0.8073746E+00 ( 21.970eV)0 0.8068015E+00 ( 21.954eV)0 0.7932926E+00 ( 21.587eV)0 0.7780976E+00 ( 21.173eV)0 0.7644370E+00 ( 20.802eV)0 0.7413547E+00 ( 20.173eV)0 0.7072585E+00 ( 19.246eV)0 0.6734675E+00 ( 18.326eV)0 0.4622404E+00 ( 12.578eV)0 0.4202758E+00 ( 110436eV)0 0.4067632E+00 ( 110069eV)0 0.2910494E+00 ( 70920eV)0 0.2848389E+00 ( 70751eV)0 0.2596923E+00 ( 70067eV)0 0.2354038E+00 ( 6.406eV)0 0.2225232E+00 ( 6.055eV)0 0.1997769E+00 ( 5.436eV)0 0.1904211E+00 ( 5.182eV)0 0.9532900E-01 ( 20594eV)0 0.5425767E-01 ( 10476eV)0 0.4098318E-01 ( 10115eV)0 -01708221E-02 ( -0.046eV)0 -01131804E+00 ( -3.080eV)0 -02657870E+00 ( -7.232eV)0 oBrillou i zont porin: 126 pathlength= 19.558826 k =< 0363 0.00 0.91> . 0 =< 0342 0.00 0.86> 0 orbistase di2ies:0 0.1619592E+01 ( 44.072eV)0 0.1506617E+01 ( 40.997eV)0 0.1363512E+01 ( 37.103eV)0 0.1356119E+01 ( 36.902eV)0 0.1340879E+01 ( 36.487eV)0 0.1300244E+01 ( 35.382eV)0 0.1294642E+01 ( 35.229eV)0 0.1282004E+01 ( 34.885eV)0 0.1264002E+01 ( 34.396eV)0 0.1248684E+01 ( 33.979eV)0 0.1063869E+01 ( 28.950eV)0 0.1044971E+01 ( 28.435eV)0 0.1019440E+01 ( 270741eV)0 0.1014559E+01 ( 270608eV)0 0.1002706E+01 ( 270285eV)0 0.9952762E+00 ( 27.083eV)0 0.9769217E+00 ( 26.584eV)0 0.8823697E+00 ( 24.011eV)0 0.8577620E+00 ( 23.341eV)0 0.8541986E+00 ( 23.244eV)0 0.8462299E+00 ( 23.027eV)0 0.8222790E+00 ( 22.376eV)0 0.8210502E+00 ( 22.342eV)0 0.7909797E+00 ( 21.524eV)0 0.6977120E+00 ( 18.986eV)0 0.6752705E+00 ( 18.375eV)0 0.4275725E+00 ( 11.635eV)0 0.3865389E+00 ( 1 0518eV)0 0.3707669E+00 ( 1 0.89eV)0 0.3150386E+00 ( 8.573eV)0 0.3034583E+00 ( 80258eV)0 0.2512963E+00 ( 6.838eV)0 0.2439521E+00 ( 6.638eV)0 0.2235991E+00 ( 6.084eV)0 0.1989515E+00 ( 5.414eV)0 0.1738112E+00 ( 4.730eV)0 0.9604297E-01 ( 20613eV)0 0.6694954E-01 ( 10822eV)0 0.4220933E-01 ( 10149eV)0 0.1154959E-01 ( 0.314eV)0 -01539253E+00 ( -4.189eV)0 -02459262E+00 ( -6.692eV)0 oBrillou i zont porin: 127 pathlength= 19.644356 k =< 0455 0.00 0.91> . 0 =< 0428 0.00 0.86> 0 orbistase di2ies:0 0.1701900E+01 ( 46.311eV)0 0.1549304E+01 ( 420159eV)0 0.1345323E+01 ( 36.608eV)0 0.1344667E+01 ( 36.591eV)0 0.1340528E+01 ( 36.478eV)0 0.1320695E+01 ( 35.938eV)0 0.1275748E+01 ( 34.715eV)0 0.1262887E+01 ( 34.365eV)0 0.1257424E+01 ( 34.217eV)0 0.1255256E+01 ( 34.158eV)0 0.1016965E+01 ( 270673eV)0 0.9932564E+00 ( 27.028eV)0 0.9789488E+00 ( 26.639eV)0 0.9637635E+00 ( 26.226eV)0 0.9588674E+00 ( 26.092eV)0 0.9538142E+00 ( 250955eV)0 0.9264252E+00 ( 25.210eV)0 0.9260776E+00 ( 25.200eV)0 0.9108115E+00 ( 24.785eV)0 0.9037131E+00 ( 24.591eV)0 0.8837263E+00 ( 24.048eV)0 0.8822899E+00 ( 24.009eV)0 0.8713818E+00 ( 23.712eV)0 0.8464562E+00 ( 23.033eV)0 0.6884210E+00 ( 18.733eV)0 0.6805574E+00 ( 18.519eV)0 0.3877501E+00 ( 100551eV)0 0.3550289E+00 ( 9.661eV)0 0.348.893E+00 ( 9.472eV)0 0.3346202E+00 ( 9.106eV)0 0.3270498E+00 ( 8.900eV)0 0.2961269E+00 ( 8.058eV)0 0.2294286E+00 ( 6.243eV)0 0.2213597E+00 ( 6.024eV)0 0.1798490E+00 ( 4.894eV)0 0.1701098E+00 ( 4.629eV)0 0.9096289E-01 ( 20475eV)0 0.8021075E-01 ( 20183eV)0 0.3710248E-01 ( 10010eV)0 0.2563043E-01 ( 0.697eV)0 -0.1898158E+00 ( -5.165eV)0 -02205492E+00 ( -6.001eV)0 oBrillou i zont porin: 128 pathlength= 19.729887 k =< 0545 0.00 0.91> . 0 =< 0513 0.00 0.86> 0 orbistase di2ies:0 0.1601036E+01 ( 43.567eV)0 0.1597300E+01 ( 43.465eV)0 0.1345323E+01 ( 36.608eV)0 0.1344667E+01 ( 36.591eV)0 0.1340528E+01 ( 36.478eV)0 0.1320695E+01 ( 35.938eV)0 0.1275747E+01 ( 34.715eV)0 0.1262887E+01 ( 34.365eV)0 0.1257424E+01 ( 34.217eV)0 0.1255256E+01 ( 34.158eV)0 0.1016965E+01 ( 270673eV)0 0.9932536E+00 ( 27.028eV)0 0.9789492E+00 ( 26.639eV)0 0.9637662E+00 ( 26.226eV)0 0.9588676E+00 ( 26.092eV)0 0.9538140E+00 ( 250955eV)0 0.9264252E+00 ( 25.210eV)0 0.9260777E+00 ( 25.200eV)0 0.9108116E+00 ( 24.785eV)0 0.9037132E+00 ( 240591eV)0 0.8837261E+00 ( 24.048eV)0 0.8822894E+00 ( 24.009eV)0 0.8713818E+00 ( 23.712eV)0 0.8464561E+00 ( 23.033eV)0 0.6884210E+00 ( 18.733eV)0 0.6805573E+00 ( 18.519eV)0 0.3877501E+00 ( 100551eV)0 0.3550288E+00 ( 90661eV)0 0.348.892E+00 ( 9.472eV)0 0.3346203E+00 ( 9.106eV)0 0.3270501E+00 ( 8.900eV)0 0.2961268E+00 ( 8.058eV)0 0.2294285E+00 ( 6.243eV)0 0.2213596E+00 ( 6.024eV)0 0.1798489E+00 ( 40894eV)0 0.1701098E+00 ( 4.629eV)0 0.9096280E-01 ( 20475eV)0 0.8021074E-01 ( 20183eV)0 0.3710247E-01 ( 10010eV)0 0.2563051E-01 ( 0.697eV)0 -0.1898159E+00 ( -5.165eV)0 -02205491E+00 ( -6.001eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 129 == 0 = OoptimisingBrillou i Zont Porin: 130 == 0 = OoptimisingBrillou i Zont Porin: 131 == 0 = OoptimisingBrillou i Zont Porin: 132 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0103747E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0968926E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0922171E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0965066E-04 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred Warnsin: Lagrange Multiplier tolerance too high: 6.75885711446473 0 +Try ussinga smaller time stmp0 +Gram-Schmidt besing/peforred, spsi: 1 - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 129 pathlength= 19.815418 k =< 0636 0.00 0.91> . 0 =< 0599 0.00 0.86> 0 orbistase di2ies:0 0.1582369E+01 ( 43.059eV)0 0.1506617E+01 ( 40.997eV)0 0.1363513E+01 ( 37.103eV)0 0.1356118E+01 ( 36.902eV)0 0.1340880E+01 ( 36.487eV)0 0.1300243E+01 ( 35.382eV)0 0.1294642E+01 ( 35.229eV)0 0.1282003E+01 ( 34.885eV)0 0.1264002E+01 ( 34.396eV)0 0.1248684E+01 ( 33.979eV)0 0.1063869E+01 ( 28.950eV)0 0.1044971E+01 ( 28.435eV)0 0.1019440E+01 ( 270741eV)0 0.1014560E+01 ( 270608eV)0 0.1002705E+01 ( 270285eV)0 0.9952761E+00 ( 27.083eV)0 0.9769214E+00 ( 26.584eV)0 0.8823697E+00 ( 24.011eV)0 0.8577620E+00 ( 23.341eV)0 0.8541986E+00 ( 23.244eV)0 0.8462298E+00 ( 23.027eV)0 0.8222789E+00 ( 22.376eV)0 0.8210501E+00 ( 22.342eV)0 0.7909796E+00 ( 21.524eV)0 0.6977120E+00 ( 18.986eV)0 0.6752705E+00 ( 18.375eV)0 0.4275725E+00 ( 11.635eV)0 0.3865388E+00 ( 1 0518eV)0 0.3707669E+00 ( 1 0.89eV)0 0.3150386E+00 ( 8.573eV)0 0.3034583E+00 ( 80258eV)0 0.2512962E+00 ( 6.838eV)0 0.2439521E+00 ( 6.638eV)0 0.2235991E+00 ( 6.084eV)0 0.1989515E+00 ( 5.414eV)0 0.1738112E+00 ( 4.730eV)0 0.9604294E-01 ( 20613eV)0 0.6694956E-01 ( 10822eV)0 0.4220928E-01 ( 10149eV)0 0.1154958E-01 ( 0.314eV)0 -01539253E+00 ( -4.189eV)0 -02459262E+00 ( -6.692eV)0 oBrillou i zont porin: 130 pathlength= 19.900948 k =< 0727 0.00 0.91> . 0 =< 0684 0.00 0.86> 0 orbistase di2ies:0 0.1693499E+01 ( 46.083eV)0 0.1587708E+01 ( 43.204eV)0 0.1374974E+01 ( 37.415eV)0 0.1371660E+01 ( 37.325eV)0 0.1345309E+01 ( 36.608eV)0 0.1323853E+01 ( 36.024eV)0 0.1313662E+01 ( 35.747eV)0 0.1282360E+01 ( 34.895eV)0 0.1271860E+01 ( 34.609eV)0 0.1269952E+01 ( 34.557eV)0 0.1096334E+01 ( 29.833eV)0 0.1087440E+01 ( 29.591eV)0 0.1066810E+01 ( 29.030eV)0 0.1060772E+01 ( 28.865eV)0 0.1048343E+01 ( 28.527eV)0 0.1047047E+01 ( 28.492eV)0 0.1010079E+01 ( 270486eV)0 0.8228912E+00 ( 22.392eV)0 0.8073653E+00 ( 21.970eV)0 0.8068108E+00 ( 21.955eV)0 0.7932927E+00 ( 21.587eV)0 0.7780976E+00 ( 21.173eV)0 0.7644369E+00 ( 20.802eV)0 0.7413547E+00 ( 20.173eV)0 0.7072585E+00 ( 19.246eV)0 0.6734676E+00 ( 18.326eV)0 0.4622405E+00 ( 12.578eV)0 0.4202759E+00 ( 11.436eV)0 0.4067633E+00 ( 11.069eV)0 0.2910495E+00 ( 7.920eV)0 0.2848391E+00 ( 7.751eV)0 0.2596921E+00 ( 7.067eV)0 0.2354037E+00 ( 6.406eV)0 0.2225233E+00 ( 6.055eV)0 0.1997770E+00 ( 5.436eV)0 0.1904212E+00 ( 5.182eV)0 0.9532917E-01 ( 20594eV)0 0.5425802E-01 ( 10476eV)0 0.4098324E-01 ( 10115eV)0 -01708124E-02 ( -0.046eV)0 -01131804E+00 ( -3.080eV)0 -02657868E+00 ( -7.232eV)0 oBrillou i zont porin: 131 pathlength= 19.986479 k =< 0818 0.00 0.91> . 0 =< 0770 0.00 0.86> 0 orbistase di2ies:0 0.1749293E+01 ( 470601eV)0 0.1714778E+01 ( 46.662eV)0 0.1384693E+01 ( 37.680eV)0 0.1378967E+01 ( 37.524eV)0 0.1352520E+01 ( 36.804eV)0 0.1349460E+01 ( 36.721eV)0 0.1344103E+01 ( 36.575eV)0 0.1331416E+01 ( 36.230eV)0 0.1310812E+01 ( 35.669eV)0 0.1249645E+01 ( 340.05eV)0 0.1114932E+01 ( 30.339eV)0 0.1114551E+01 ( 30.329eV)0 0.1100875E+01 ( 290957eV)0 0.1098619E+01 ( 29.895eV)0 0.1089633E+01 ( 29.651eV)0 0.1087759E+01 ( 29.600eV)0 0.1019663E+01 ( 270747eV)0 0.7684084E+00 ( 20.910eV)0 0.7665920E+00 ( 20.860eV)0 0.7613178E+00 ( 20.717eV)0 0.7475149E+00 ( 20.341eV)0 0.7433030E+00 ( 20.226eV)0 0.7162637E+00 ( 19.491eV)0 0.7153906E+00 ( 19.467eV)0 0.7055726E+00 ( 19.200eV)0 0.6759479E+00 ( 18.394eV)0 0.4875746E+00 ( 13.268eV)0 0.4533492E+00 ( 12.336eV)0 0.4417245E+00 ( 12.020eV)0 0.2747606E+00 ( 70477eV)0 0.2714670E+00 ( 7.387eV)0 0.27.9173E+00 ( 7.372eV)0 0.2514927E+00 ( 6.844eV)0 0.2458715E+00 ( 6.691eV)0 0.2147032E+00 ( 5.842eV)0 0.1446839E+00 ( 3.937eV)0 0.9189760E-01 ( 20501eV)0 0.4398938E-01 ( 10197eV)0 0.3716018E-01 ( 10011eV)0 -01210629E-01 ( -0.329eV)0 -06791839E-01 ( -1.848eV)0 -02800402E+00 ( -70620eV)0 oBrillou i zont porin: 132 pathlength= 20.072010 k =< 0909 0.00 0.91> . 0 =< 0855 0.00 0.86> 0 orbistase di2ies:0 0.1708396E+01 ( 46.488eV)0 0.1708396E+01 ( 46.488eV)0 0.1404349E+01 ( 38.215eV)0 0.1385281E+01 ( 37.696eV)0 0.1376796E+01 ( 37.465eV)0 0.1376795E+01 ( 37.465eV)0 0.1359577E+01 ( 36.996eV)0 0.1359577E+01 ( 36.996eV)0 0.1343033E+01 ( 36.546eV)0 0.1236266E+01 ( 33.641eV)0 0.1127907E+01 ( 30.692eV)0 0.1123125E+01 ( 30.562eV)0 0.1123125E+01 ( 30.562eV)0 0.1120880E+01 ( 30.501eV)0 0.1116533E+01 ( 30.383eV)0 0.1116533E+01 ( 30.383eV)0 0.1017340E+01 ( 270683eV)0 0.7372904E+00 ( 20.063eV)0 0.7298867E+00 ( 19.861eV)0 0.7245540E+00 ( 19.716eV)0 0.7180707E+00 ( 19.540eV)0 0.7163743E+00 ( 19.494eV)0 0.7163743E+00 ( 19.494eV)0 0.6897011E+00 ( 18.768eV)0 0.6834512E+00 ( 18.598eV)0 0.6834510E+00 ( 18.598eV)0 0.4992555E+00 ( 130586eV)0 0.4801925E+00 ( 130067eV)0 0.4724032E+00 ( 12.855eV)0 0.2723021E+00 ( 7.410eV)0 0.2650367E+00 ( 7.212eV)0 0.2650367E+00 ( 7.212eV)0 0.2635980E+00 ( 7.173eV)0 0.2635980E+00 ( 7.173eV)0 0.2403732E+00 ( 6.541eV)0 0.8875835E-01 ( 20415eV)0 0.8875834E-01 ( 20415eV)0 0.3708790E-01 ( 10009eV)0 0.3416622E-01 ( 0.930eV)0 -01867336E-01 ( -0.508eV)0 -01867337E-01 ( -0.508eV)0 -02886191E+00 ( -7.854eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 133 == 0 = OoptimisingBrillou i Zont Porin: 134 == 0 = OoptimisingBrillou i Zont Porin: 135 == 0 = OoptimisingBrillou i Zont Porin: 136 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0179171E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0198932E-03 ( -04 1998E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0199518E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0214910E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred Warnsin: Lagrange Multiplier tolerance too high: 8.826404040827611E-004 +Try ussinga smaller time stmp0 +Gram-Schmidt besing/peforred, spsi: 1 - 10 stmepest des cen iteraptons /peforred Warnsin: Lagrange Multiplier tolerance too high: 10018227280136516E-006 +Try ussinga smaller time stmp0 +Gram-Schmidt besing/peforred, spsi: 1 - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 133 pathlength= 20.931582 k =< 0.00 0.91 0.91> . 0 =< 0.00 0.86 0.86> 0 orbistase di2ies:0 0.1547625E+01 ( 420113eV)0 0.1442922E+01 ( 39.264eV)0 0.1404349E+01 ( 38.215eV)0 0.1385281E+01 ( 37.696eV)0 0.1376796E+01 ( 37.465eV)0 0.1376795E+01 ( 37.465eV)0 0.1359577E+01 ( 36.996eV)0 0.1359577E+01 ( 36.996eV)0 0.1343033E+01 ( 36.546eV)0 0.1236266E+01 ( 33.641eV)0 0.1127907E+01 ( 30.692eV)0 0.1123125E+01 ( 30.562eV)0 0.1123125E+01 ( 30.562eV)0 0.1120880E+01 ( 30.501eV)0 0.1116534E+01 ( 300383eV)0 0.1116533E+01 ( 30.383eV)0 0.1017340E+01 ( 270683eV)0 0.7372902E+00 ( 20.063eV)0 0.7298938E+00 ( 19.862eV)0 0.7245539E+00 ( 19.716eV)0 0.7180636E+00 ( 19.540eV)0 0.7163742E+00 ( 19.494eV)0 0.7163742E+00 ( 19.494eV)0 0.6897009E+00 ( 18.768eV)0 0.6834511E+00 ( 18.598eV)0 0.6834511E+00 ( 18.598eV)0 0.4992555E+00 ( 130586eV)0 0.4801925E+00 ( 130067eV)0 0.4724031E+00 ( 12.855eV)0 0.2723019E+00 ( 70410eV)0 0.2650367E+00 ( 7.212eV)0 0.2650367E+00 ( 7.212eV)0 0.2635979E+00 ( 70173eV)0 0.2635979E+00 ( 70173eV)0 0.2403736E+00 ( 6.541eV)0 0.8875816E-01 ( 20415eV)0 0.8875816E-01 ( 20415eV)0 0.3708782E-01 ( 10009eV)0 0.3416557E-01 ( 0.930eV)0 -01867342E-01 ( -0.508eV)0 -01867343E-01 ( -0.508eV)0 -02886193E+00 ( -7.854eV)0 oBrillou i zont porin: 134 pathlength= 210017113 k =< 0.91 0.91 0.91> . 0 =< 0.86 0.86 0.86> 0 orbistase di2ies:0 0.1661236E+01 ( 45.205eV)0 0.1410099E+01 ( 38.371eV)0 0.1410097E+01 ( 38.371eV)0 0.1382552E+01 ( 370621eV)0 0.1382551E+01 ( 370621eV)0 0.1382550E+01 ( 370621eV)0 0.1343085E+01 ( 36.548eV)0 0.1343084E+01 ( 36.547eV)0 0.1343084E+01 ( 36.547eV)0 0.1240539E+01 ( 33.757eV)0 0.1117596E+01 ( 3-04 2eV)0 0.1117596E+01 ( 3-04 2eV)0 0.1117591E+01 ( 3-04 1eV)0 0.1111367E+01 ( 30.242eV)0 0.1111363E+01 ( 30.242eV)0 0.1111362E+01 ( 30.242eV)0 0.1019783E+01 ( 270750eV)0 0.7434827E+00 ( 20.231eV)0 0.7340671E+00 ( 19.975eV)0 0.7340670E+00 ( 19.975eV)0 0.7340670E+00 ( 19.975eV)0 0.7308114E+00 ( 19.887eV)0 0.7308113E+00 ( 19.887eV)0 0.6865967E+00 ( 180683eV)0 0.6865966E+00 ( 180683eV)0 0.6865966E+00 ( 180683eV)0 0.4886984E+00 ( 13.298eV)0 0.4886983E+00 ( 13.298eV)0 0.4502291E+00 ( 12.251eV)0 0.2750453E+00 ( 7.484eV)0 0.2750452E+00 ( 7.484eV)0 0.2750452E+00 ( 7.484eV)0 0.2438619E+00 ( 6.636eV)0 0.2438619E+00 ( 6.636eV)0 0.2438619E+00 ( 6.636eV)0 0.8972772E-01 ( 20442eV)0 0.8972770E-01 ( 20442eV)0 0.8972769E-01 ( 20442eV)0 -01650196E-01 ( -0.449eV)0 -01650197E-01 ( -0.449eV)0 -01650198E-01 ( -0.449eV)0 -02857567E+00 ( -7.776eV)0 oBrillou i zont porin: 135 pathlength= 210102643 k =< 0182 0.91 0.91> . 0 =< 0171 0.86 0.86> 0 orbistase di2ies:0 0.1509357E+01 ( 41.072eV)0 0.1427134E+01 ( 38.835eV)0 0.1381197E+01 ( 37.585eV)0 0.1381197E+01 ( 37.585eV)0 0.1376416E+01 ( 37.454eV)0 0.1339053E+01 ( 36.438eV)0 0.1335355E+01 ( 36.337eV)0 0.1314170E+01 ( 35.761eV)0 0.1314170E+01 ( 35.761eV)0 0.1252788E+01 ( 34.090eV)0 0.11.9119E+01 ( 3 0181eV)0 0.11.9119E+01 ( 3 0181eV)0 0.1089615E+01 ( 290650eV)0 0.1086680E+01 ( 290570eV)0 0.1086679E+01 ( 290570eV)0 0.1085151E+01 ( 290529eV)0 0.1023037E+01 ( 27.838eV)0 0.7749627E+00 ( 21.088eV)0 0.7749620E+00 ( 21.088eV)0 0.7686644E+00 ( 20.917eV)0 0.7631918E+00 ( 20.768eV)0 0.7572289E+00 ( 20.605eV)0 0.7258292E+00 ( 19.751eV)0 0.7051413E+00 ( 19.188eV)0 0.7051412E+00 ( 19.188eV)0 0.6826331E+00 ( 18.576eV)0 0.4831562E+00 ( 13.147eV)0 0.4628174E+00 ( 12.594eV)0 0.4172140E+00 ( 11.353eV)0 0.2832755E+00 ( 7.708eV)0 0.2738151E+00 ( 7.451eV)0 0.2738149E+00 ( 7.451eV)0 0.2546408E+00 ( 6.929eV)0 0.2193096E+00 ( 50968eV)0 0.2193093E+00 ( 50968eV)0 0.1439844E+00 ( 3.918eV)0 0.9192770E-01 ( 20501eV)0 0.9192714E-01 ( 20501eV)0 -0.1018619E-01 ( -0.277eV)0 -0.1018638E-01 ( -0.277eV)0 -0.6549406E-01 ( -1.782eV)0 -02771860E+00 ( -7.543eV)0 oBrillou i zont porin: 136 pathlength= 210188174 k =< 0273 0.91 0.91> . 0 =< 0257 0.86 0.86> 0 orbistase di2ies:0 0.1591407E+01 ( 43.305eV)0 0.1454775E+01 ( 39.587eV)0 0.1371674E+01 ( 37.325eV)0 0.1371673E+01 ( 37.325eV)0 0.1369142E+01 ( 370257eV)0 0.1325517E+01 ( 36.069eV)0 0.1282214E+01 ( 34.891eV)0 0.1282214E+01 ( 34.891eV)0 0.1277123E+01 ( 34.753eV)0 0.1270867E+01 ( 34.582eV)0 0.1093363E+01 ( 29.752eV)0 0.1093363E+01 ( 29.752eV)0 0.1049946E+01 ( 28.571eV)0 0.1047258E+01 ( 28.498eV)0 0.1045120E+01 ( 28.439eV)0 0.1045119E+01 ( 28.439eV)0 0.1014959E+01 ( 270619eV)0 0.8279564E+00 ( 220530eV)0 0.8279556E+00 ( 220530eV)0 0.8070680E+00 ( 21.962eV)0 0.8061438E+00 ( 21.936eV)0 0.7900235E+00 ( 21.498eV)0 0.7418291E+00 ( 2-0186eV)0 0.7418287E+00 ( 2-0186eV)0 0.7175538E+00 ( 19.526eV)0 0.6817625E+00 ( 18.552eV)0 0.4618475E+00 ( 12.568eV)0 0.4306295E+00 ( 11.718eV)0 0.3814194E+00 ( 10.379eV)0 0.2967824E+00 ( 8.076eV)0 0.274 141E+00 ( 7.459eV)0 0.2633111E+00 ( 7.165eV)0 0.2633111E+00 ( 7.165eV)0 0.1973027E+00 ( 5.369eV)0 0.1973027E+00 ( 5.369eV)0 0.1954877E+00 ( 5.320eV)0 0.9316074E-01 ( 20535eV)0 0.9316069E-01 ( 20535eV)0 -0.3901814E-03 ( -0.011eV)0 -03902113E-03 ( -0.011eV)0 -011.5968E+00 ( -30010eV)0 -02629463E+00 ( -7.155eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 137 == 0 = OoptimisingBrillou i Zont Porin: 138 == 0 = OoptimisingBrillou i Zont Porin: 139 == 0 = OoptimisingBrillou i Zont Porin: 140 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0102525E-03 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0108749E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0101138E-03 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0962694E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 137 pathlength= 210273705 k =< 0363 0.91 0.91> . 0 =< 0342 0.86 0.86> 0 orbistase di2ies:0 0.1576421E+01 ( 42.897eV)0 0.1491794E+01 ( 40.594eV)0 0.1361857E+01 ( 37.058eV)0 0.1361857E+01 ( 37.058eV)0 0.1357991E+01 ( 36.953eV)0 0.1304414E+01 ( 35.495eV)0 0.1294508E+01 ( 35.226eV)0 0.1254264E+01 ( 34.131eV)0 0.1254264E+01 ( 34.131eV)0 0.1253258E+01 ( 34.103eV)0 0.1064053E+01 ( 28.955eV)0 0.1064053E+01 ( 28.955eV)0 0.1003557E+01 ( 27.308eV)0 0.1002366E+01 ( 270276eV)0 0.9939913E+00 ( 27.048eV)0 0.9939913E+00 ( 27.048eV)0 0.9835143E+00 ( 26.763eV)0 0.8852435E+00 ( 240.89eV)0 0.8852435E+00 ( 240.89eV)0 0.8539976E+00 ( 23.239eV)0 0.8530838E+00 ( 23.214eV)0 0.8315203E+00 ( 220627eV)0 0.7916996E+00 ( 21.543eV)0 0.7916995E+00 ( 21.543eV)0 0.7079446E+00 ( 19.264eV)0 0.6844567E+00 ( 180625eV)0 0.4289676E+00 ( 110673eV)0 0.3975810E+00 ( 1 0819eV)0 0.3456242E+00 ( 9.405eV)0 0.3154133E+00 ( 8.583eV)0 0.3046577E+00 ( 8.290eV)0 0.2493916E+00 ( 6.786eV)0 0.2493916E+00 ( 6.786eV)0 0.2400733E+00 ( 6.533eV)0 0.1837725E+00 ( 5.001eV)0 0.1837725E+00 ( 5.001eV)0 0.9035113E-01 ( 20459eV)0 0.9035105E-01 ( 20459eV)0 0.1116061E-01 ( 0.304eV)0 0.1116056E-01 ( 0.304eV)0 -01512511E+00 ( -4.116eV)0 -02431055E+00 ( -6.615eV)0 oBrillou i zont porin: 138 pathlength= 210359235 k =< 0455 0.91 0.91> . 0 =< 0428 0.86 0.86> 0 orbistase di2ies:0 0.1576773E+01 ( 42.907eV)0 0.1536328E+01 ( 41.806eV)0 0.1356559E+01 ( 36.914eV)0 0.1356559E+01 ( 36.914eV)0 0.1340777E+01 ( 36.485eV)0 0.1318620E+01 ( 35.882eV)0 0.1280554E+01 ( 34.846eV)0 0.1259994E+01 ( 34.286eV)0 0.1238622E+01 ( 33.705eV)0 0.1238622E+01 ( 33.705eV)0 0.1019495E+01 ( 270742eV)0 0.1019495E+01 ( 270742eV)0 0.9713822E+00 ( 26.433eV)0 0.9713816E+00 ( 26.433eV)0 0.9538762E+00 ( 250956eV)0 0.9537521E+00 ( 250953eV)0 0.9340379E+00 ( 250417eV)0 0.91211.5E+00 ( 240820eV)0 0.9121098E+00 ( 240820eV)0 0.9038798E+00 ( 240596eV)0 0.9028686E+00 ( 24.568eV)0 0.8806007E+00 ( 23.963eV)0 0.8457719E+00 ( 23.015eV)0 0.8457718E+00 ( 23.015eV)0 0.6984468E+00 ( 19.006eV)0 0.6902990E+00 ( 18.784eV)0 0.3886250E+00 ( 1 0575eV)0 0.3665051E+00 ( 9.973eV)0 0.3451660E+00 ( 9.393eV)0 0.3388164E+00 ( 9.220eV)0 0.3110620E+00 ( 8.464eV)0 0.2770497E+00 ( 7.539eV)0 0.2391826E+00 ( 6.509eV)0 0.2391825E+00 ( 6.509eV)0 0.1795990E+00 ( 4.887eV)0 0.1795986E+00 ( 4.887eV)0 0.8495808E-01 ( 20312eV)0 0.8495690E-01 ( 20312eV)0 0.2031651E-01 ( 0.553eV)0 0.2031553E-01 ( 0.553eV)0 -01870706E+00 ( -5.090eV)0 -02177616E+00 ( -5.926eV)0 oBrillou i zont porin: 139 pathlength= 210444766 k =< 0545 0.91 0.91> . 0 =< 0513 0.86 0.86> 0 orbistase di2ies:0 0.1684356E+01 ( 45.834eV)0 0.1585669E+01 ( 43.149eV)0 0.1356559E+01 ( 36.914eV)0 0.1356559E+01 ( 36.914eV)0 0.1340777E+01 ( 36.485eV)0 0.1318620E+01 ( 35.882eV)0 0.1280554E+01 ( 34.846eV)0 0.1259994E+01 ( 34.286eV)0 0.1238622E+01 ( 33.705eV)0 0.1238622E+01 ( 33.705eV)0 0.1019495E+01 ( 270742eV)0 0.1019495E+01 ( 270742eV)0 0.9713823E+00 ( 26.433eV)0 0.9713823E+00 ( 26.433eV)0 0.9538762E+00 ( 250956eV)0 0.9537523E+00 ( 250953eV)0 0.9340395E+00 ( 250417eV)0 0.9121098E+00 ( 240820eV)0 0.9121098E+00 ( 240820eV)0 0.9038799E+00 ( 24.596eV)0 0.9028669E+00 ( 24.568eV)0 0.8806005E+00 ( 23.963eV)0 0.8457719E+00 ( 23.015eV)0 0.8457719E+00 ( 23.015eV)0 0.6984469E+00 ( 19.006eV)0 0.6902990E+00 ( 18.784eV)0 0.3886250E+00 ( 1 0575eV)0 0.3665050E+00 ( 9.973eV)0 0.3451657E+00 ( 9.393eV)0 0.3388163E+00 ( 9.220eV)0 0.3110618E+00 ( 8.464eV)0 0.2770497E+00 ( 7.539eV)0 0.2391827E+00 ( 6.509eV)0 0.2391826E+00 ( 6.509eV)0 0.1795990E+00 ( 4.887eV)0 0.1795990E+00 ( 4.887eV)0 0.8495738E-01 ( 20312eV)0 0.8495728E-01 ( 20312eV)0 0.2031547E-01 ( 0.553eV)0 0.2031540E-01 ( 0.553eV)0 -01870707E+00 ( -5.090eV)0 -02177617E+00 ( -5.926eV)0 oBrillou i zont porin: 140 pathlength= 210530297 k =< 0636 0.91 0.91> . 0 =< 0599 0.86 0.86> 0 orbistase di2ies:0 0.1635113E+01 ( 44.494eV)0 0.1580068E+01 ( 42.996eV)0 0.1361858E+01 ( 37.058eV)0 0.1361857E+01 ( 37.058eV)0 0.1357991E+01 ( 36.953eV)0 0.1304414E+01 ( 35.495eV)0 0.1294508E+01 ( 35.226eV)0 0.1254263E+01 ( 34.131eV)0 0.1254263E+01 ( 34.131eV)0 0.1253257E+01 ( 34.103eV)0 0.1064054E+01 ( 28.955eV)0 0.1064053E+01 ( 28.955eV)0 0.1003557E+01 ( 27.308eV)0 0.1002366E+01 ( 270276eV)0 0.9939912E+00 ( 27.048eV)0 0.9939910E+00 ( 27.048eV)0 0.9835143E+00 ( 26.763eV)0 0.8852435E+00 ( 240.89eV)0 0.8852434E+00 ( 240.89eV)0 0.8539977E+00 ( 23.239eV)0 0.8530837E+00 ( 23.214eV)0 0.8315205E+00 ( 220627eV)0 0.7916996E+00 ( 21.543eV)0 0.7916996E+00 ( 21.543eV)0 0.7079448E+00 ( 19.264eV)0 0.6844566E+00 ( 180625eV)0 0.4289676E+00 ( 110673eV)0 0.3975809E+00 ( 1 0819eV)0 0.3456241E+00 ( 9.405eV)0 0.3154133E+00 ( 8.583eV)0 0.3046578E+00 ( 8.290eV)0 0.2493917E+00 ( 6.786eV)0 0.2493917E+00 ( 6.786eV)0 0.2400734E+00 ( 6.533eV)0 0.1837727E+00 ( 5.001eV)0 0.1837722E+00 ( 5.001eV)0 0.9035102E-01 ( 20459eV)0 0.9035051E-01 ( 20459eV)0 0.1116135E-01 ( 0.304eV)0 0.1116029E-01 ( 0.304eV)0 -01512512E+00 ( -4.116eV)0 -02431055E+00 ( -6.615eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 141 == 0 = OoptimisingBrillou i Zont Porin: 142 == 0 = OoptimisingBrillou i Zont Porin: 143 == 0 = OoptimisingBrillou i Zont Porin: 144 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0989661E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0901734E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0948419E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0187629E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 141 pathlength= 210615827 k =< 0727 0.91 0.91> . 0 =< 0684 0.86 0.86> 0 orbistase di2ies:0 0.1672721E+01 ( 45.517eV)0 0.1454776E+01 ( 39.587eV)0 0.1371674E+01 ( 37.325eV)0 0.1371674E+01 ( 37.325eV)0 0.1369142E+01 ( 370257eV)0 0.1325517E+01 ( 36.069eV)0 0.1282214E+01 ( 34.891eV)0 0.1282214E+01 ( 34.891eV)0 0.1277122E+01 ( 34.753eV)0 0.1270867E+01 ( 34.582eV)0 0.1093363E+01 ( 29.752eV)0 0.1093363E+01 ( 29.752eV)0 0.1049947E+01 ( 28.571eV)0 0.1047257E+01 ( 28.498eV)0 0.1045120E+01 ( 28.439eV)0 0.1045120E+01 ( 28.439eV)0 0.1014960E+01 ( 270619eV)0 0.8279563E+00 ( 220530eV)0 0.8279563E+00 ( 220530eV)0 0.8070678E+00 ( 21.962eV)0 0.8061400E+00 ( 21.936eV)0 0.7900228E+00 ( 21.498eV)0 0.7418288E+00 ( 20.186eV)0 0.7418288E+00 ( 20.186eV)0 0.7175537E+00 ( 19.526eV)0 0.6817630E+00 ( 18.552eV)0 0.4618476E+00 ( 12.568eV)0 0.4306295E+00 ( 11.718eV)0 0.3814194E+00 ( 10.379eV)0 0.2967825E+00 ( 8.076eV)0 0.274 141E+00 ( 7.459eV)0 0.2633113E+00 ( 7.165eV)0 0.2633112E+00 ( 7.165eV)0 0.1973026E+00 ( 50369eV)0 0.1973026E+00 ( 50369eV)0 0.1954878E+00 ( 50320eV)0 0.9316097E-01 ( 20535eV)0 0.9316092E-01 ( 20535eV)0 -0.3900357E-03 ( -0.011eV)0 -03900618E-03 ( -0.011eV)0 -011.5967E+00 ( -30010eV)0 -02629462E+00 ( -70155eV)0 oBrillou i zont porin: 142 pathlength= 210701358 k =< 0818 0.91 0.91> . 0 =< 0770 0.86 0.86> 0 orbistase di2ies:0 0.1677422E+01 ( 45.645eV)0 0.1617622E+01 ( 44.018eV)0 0.1381197E+01 ( 37.585eV)0 0.1381197E+01 ( 37.585eV)0 0.1376416E+01 ( 37.454eV)0 0.1339054E+01 ( 36.438eV)0 0.1335355E+01 ( 36.337eV)0 0.1314171E+01 ( 35.761eV)0 0.1314170E+01 ( 35.761eV)0 0.1252788E+01 ( 34.090eV)0 0.11.9119E+01 ( 3 0181eV)0 0.11.9119E+01 ( 3 0181eV)0 0.1089615E+01 ( 290650eV)0 0.1086680E+01 ( 290570eV)0 0.1086679E+01 ( 290570eV)0 0.1085150E+01 ( 290529eV)0 0.1023037E+01 ( 27.838eV)0 0.7749628E+00 ( 21.088eV)0 0.7749628E+00 ( 21.088eV)0 0.7686649E+00 ( 20.917eV)0 0.7631922E+00 ( 20.768eV)0 0.7572286E+00 ( 20.605eV)0 0.7258275E+00 ( 19.751eV)0 0.7051412E+00 ( 19.188eV)0 0.7051411E+00 ( 19.188eV)0 0.6826334E+00 ( 18.576eV)0 0.4831559E+00 ( 13.147eV)0 0.4628173E+00 ( 12.594eV)0 0.4172139E+00 ( 11.353eV)0 0.2832756E+00 ( 70708eV)0 0.2738151E+00 ( 7.451eV)0 0.2738150E+00 ( 7.451eV)0 0.2546408E+00 ( 6.929eV)0 0.2193096E+00 ( 50968eV)0 0.2193095E+00 ( 50968eV)0 0.1439845E+00 ( 3.918eV)0 0.9192734E-01 ( 20501eV)0 0.9192708E-01 ( 20501eV)0 -0.1018624E-01 ( -0.277eV)0 -0.1018636E-01 ( -0.277eV)0 -0.6549407E-01 ( -1.782eV)0 -02771859E+00 ( -7.543eV)0 oBrillou i zont porin: 143 pathlength= 210786889 k =< 0909 0.91 0.91> . 0 =< 0855 0.86 0.86> 0 orbistase di2ies:0 0.1750894E+01 ( 47.645eV)0 0.1661236E+01 ( 45.205eV)0 0.1410099E+01 ( 38.371eV)0 0.1382551E+01 ( 370621eV)0 0.1382551E+01 ( 370621eV)0 0.1382551E+01 ( 370621eV)0 0.1343084E+01 ( 36.547eV)0 0.1343084E+01 ( 36.547eV)0 0.1343084E+01 ( 36.547eV)0 0.1240539E+01 ( 33.757eV)0 0.1117595E+01 ( 30.4 2eV)0 0.1117594E+01 ( 30.4 2eV)0 0.1117594E+01 ( 30.4 2eV)0 0.1111363E+01 ( 30.242eV)0 0.1111363E+01 ( 30.242eV)0 0.1111362E+01 ( 30.242eV)0 0.1019783E+01 ( 270750eV)0 0.7434820E+00 ( 20.231eV)0 0.7340672E+00 ( 19.975eV)0 0.7340671E+00 ( 19.975eV)0 0.7340671E+00 ( 19.975eV)0 0.7308123E+00 ( 19.887eV)0 0.7308113E+00 ( 19.887eV)0 0.6865966E+00 ( 180683eV)0 0.6865966E+00 ( 180683eV)0 0.6865966E+00 ( 180683eV)0 0.4886985E+00 ( 130298eV)0 0.4886983E+00 ( 13.298eV)0 0.4502291E+00 ( 12.251eV)0 0.2750454E+00 ( 7.484eV)0 0.2750454E+00 ( 7.484eV)0 0.2750453E+00 ( 7.484eV)0 0.2438620E+00 ( 6.636eV)0 0.2438619E+00 ( 6.636eV)0 0.2438615E+00 ( 6.636eV)0 0.8972820E-01 ( 20442eV)0 0.8972761E-01 ( 20442eV)0 0.8972760E-01 ( 20442eV)0 -01650171E-01 ( -0.449eV)0 -01650172E-01 ( -0.449eV)0 -01650176E-01 ( -0.449eV)0 -02857565E+00 ( -7.776eV)0 oBrillou i zont porin: 144 pathlength= 22.646461 k =< 0.00 0182 0.91> . 0 =< 0.00 0171 0.86> 0 orbistase di2ies:0 0.1714778E+01 ( 46.662eV)0 0.1446324E+01 ( 39.357eV)0 0.1384693E+01 ( 37.680eV)0 0.1378967E+01 ( 37.524eV)0 0.1352520E+01 ( 36.804eV)0 0.1349461E+01 ( 36.721eV)0 0.1344103E+01 ( 36.575eV)0 0.1331417E+01 ( 36.230eV)0 0.1310812E+01 ( 35.669eV)0 0.1249646E+01 ( 34..05eV)0 0.1114932E+01 ( 30.339eV)0 0.1114551E+01 ( 30.329eV)0 0.1100875E+01 ( 290957eV)0 0.1098618E+01 ( 290895eV)0 0.1089633E+01 ( 29.651eV)0 0.1087760E+01 ( 290600eV)0 0.1019663E+01 ( 270747eV)0 0.7684082E+00 ( 20.910eV)0 0.7665908E+00 ( 20.860eV)0 0.7613186E+00 ( 20.717eV)0 0.7475135E+00 ( 20.341eV)0 0.7433029E+00 ( 20.226eV)0 0.7162647E+00 ( 19.491eV)0 0.7153907E+00 ( 19.467eV)0 0.7055725E+00 ( 19.200eV)0 0.6759481E+00 ( 18.394eV)0 0.4875745E+00 ( 130268eV)0 0.4533494E+00 ( 12.336eV)0 0.4417246E+00 ( 12.020eV)0 0.2747378E+00 ( 70476eV)0 0.2714900E+00 ( 7.388eV)0 0.27.9172E+00 ( 7.372eV)0 0.2514924E+00 ( 6.844eV)0 0.2458719E+00 ( 6.691eV)0 0.2147036E+00 ( 50842eV)0 0.1446837E+00 ( 3.937eV)0 0.9189761E-01 ( 20501eV)0 0.4398937E-01 ( 10197eV)0 0.3715992E-01 ( 10011eV)0 -01210626E-01 ( -0.329eV)0 -06791833E-01 ( -1.848eV)0 -02800403E+00 ( -7.620eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 145 == 0 = OoptimisingBrillou i Zont Porin: 146 == 0 = OoptimisingBrillou i Zont Porin: 147 == 0 = OoptimisingBrillou i Zont Porin: 148 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0193818E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0203415E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0202465E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0100111E-03 ( -04 1999E+02) - error(afnte)= 0.284217E-13 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 145 pathlength= 22.73 192 k =< 0.91 0182 0.91> . 0 =< 0.86 0171 0.86> 0 orbistase di2ies:0 0.1617622E+01 ( 44.018eV)0 0.1427134E+01 ( 38.835eV)0 0.1381197E+01 ( 37.585eV)0 0.1381196E+01 ( 37.585eV)0 0.1376416E+01 ( 37.454eV)0 0.1339054E+01 ( 36.438eV)0 0.1335355E+01 ( 36.337eV)0 0.1314172E+01 ( 35.761eV)0 0.1314171E+01 ( 35.761eV)0 0.1252788E+01 ( 34.090eV)0 0.11.9119E+01 ( 3 0181eV)0 0.11.9119E+01 ( 3 0181eV)0 0.1089612E+01 ( 290650eV)0 0.1086679E+01 ( 290570eV)0 0.1086679E+01 ( 290570eV)0 0.1085153E+01 ( 29.529eV)0 0.1023037E+01 ( 27.838eV)0 0.7749629E+00 ( 21.088eV)0 0.7749627E+00 ( 21.088eV)0 0.7686647E+00 ( 2-0917eV)0 0.7631922E+00 ( 20.768eV)0 0.7572288E+00 ( 20.605eV)0 0.7258273E+00 ( 19.751eV)0 0.7051413E+00 ( 19.188eV)0 0.7051411E+00 ( 19.188eV)0 0.6826331E+00 ( 18.576eV)0 0.4831561E+00 ( 13.147eV)0 0.4628177E+00 ( 12.594eV)0 0.4172139E+00 ( 11.353eV)0 0.2832757E+00 ( 7.708eV)0 0.2738151E+00 ( 7.451eV)0 0.2738143E+00 ( 7.451eV)0 0.2546404E+00 ( 6.929eV)0 0.2193101E+00 ( 50968eV)0 0.2193093E+00 ( 50968eV)0 0.1439845E+00 ( 3.918eV)0 0.9192759E-01 ( 20501eV)0 0.9192744E-01 ( 20501eV)0 -0.1018631E-01 ( -0.277eV)0 -0.1018636E-01 ( -0.277eV)0 -0.6549402E-01 ( -1.782eV)0 -02771860E+00 ( -7.543eV)0 oBrillou i zont porin: 146 pathlength= 22.817522 k =< 0182 0182 0.91> . 0 =< 0171 0171 0.86> 0 orbistase di2ies:0 0.1557484E+01 ( 42.382eV)0 0.1400084E+01 ( 38.099eV)0 0.1383329E+01 ( 37.643eV)0 0.137.969E+01 ( 37.306eV)0 0.137.967E+01 ( 37.306eV)0 0.1330006E+01 ( 36.192eV)0 0.1320944E+01 ( 35.945eV)0 0.1320942E+01 ( 35.945eV)0 0.1275671E+01 ( 34.713eV)0 0.1261918E+01 ( 34.339eV)0 0.1096453E+01 ( 29.836eV)0 0.1.86514E+01 ( 29.566eV)0 0.1.86514E+01 ( 29.566eV)0 0.1.72665E+01 ( 290189eV)0 0.1055075E+01 ( 28.710eV)0 0.1055075E+01 ( 28.710eV)0 0.1029148E+01 ( 28..05eV)0 0.8242510E+00 ( 22.429eV)0 0.7934998E+00 ( 21.592eV)0 0.7934996E+00 ( 21.592eV)0 0.7827650E+00 ( 21.300eV)0 0.7704767E+00 ( 2-0966eV)0 0.7445494E+00 ( 20.260eV)0 0.7049898E+00 ( 19.184eV)0 0.7049895E+00 ( 19.184eV)0 0.7044893E+00 ( 19.170eV)0 0.4802131E+00 ( 13.067eV)0 0.4468117E+00 ( 12.158eV)0 0.3823887E+00 ( 10.405eV)0 0.2889771E+00 ( 7.864eV)0 0.2826610E+00 ( 7.692eV)0 0.2826591E+00 ( 7.692eV)0 0.2341625E+00 ( 6.372eV)0 0.2341605E+00 ( 6.372eV)0 0.1931173E+00 ( 5.255eV)0 0.1404202E+00 ( 3.821eV)0 0.1404201E+00 ( 3.821eV)0 0.9073941E-01 ( 20469eV)0 -04793842E-02 ( -0.130eV)0 -05832019E-01 ( -1.587eV)0 -05832020E-01 ( -1.587eV)0 -02686406E+00 ( -7.310eV)0 oBrillou i zont porin: 147 pathlength= 22.903053 k =< 0273 0182 0.91> . 0 =< 0257 0171 0.86> 0 orbistase di2ies:0 0.1520881E+01 ( 41.386eV)0 0.1401965E+01 ( 38.150eV)0 0.1398719E+01 ( 38.061eV)0 0.1367269E+01 ( 37.206eV)0 0.1356247E+01 ( 36.906eV)0 0.1323247E+01 ( 36.008eV)0 0.1286439E+01 ( 35.006eV)0 0.1286367E+01 ( 35.004eV)0 0.1275588E+01 ( 34.7 1eV)0 0.1239182E+01 ( 33.720eV)0 0.1083105E+01 ( 290473eV)0 0.1082604E+01 ( 29.459eV)0 0.1049547E+01 ( 28.560eV)0 0.1037926E+01 ( 28.244eV)0 0.1025972E+01 ( 27.918eV)0 0.1015403E+01 ( 270631eV)0 0.10.9106E+01 ( 270459eV)0 0.8816511E+00 ( 23.991eV)0 0.8427632E+00 ( 22.933eV)0 0.8222788E+00 ( 22.376eV)0 0.8088178E+00 ( 22.009eV)0 0.8053455E+00 ( 21.915eV)0 0.7435102E+00 ( 20.232eV)0 0.7434549E+00 ( 20.231eV)0 0.7248092E+00 ( 19.723eV)0 0.7067733E+00 ( 19.232eV)0 0.4669450E+00 ( 12.706eV)0 0.4176154E+00 ( 11.364eV)0 0.3459814E+00 ( 9.415eV)0 0.2982043E+00 ( 8.115eV)0 0.2921550E+00 ( 7.950eV)0 0.2749792E+00 ( 7.483eV)0 0.2609653E+00 ( 7.101eV)0 0.2181939E+00 ( 5.937eV)0 0.1817339E+00 ( 4.945eV)0 0.1775138E+00 ( 4.830eV)0 0.1305592E+00 ( 3.553eV)0 0.8540366E-01 ( 20324eV)0 0.2415317E-02 ( 0.66eV)0 -04671759E-01 ( -1.271eV)0 -0.1029152E+00 ( -2.800eV)0 -02544406E+00 ( -6.924eV)0 oBrillou i zont porin: 148 pathlength= 22.988584 k =< 0363 0182 0.91> . 0 =< 0342 0171 0.86> 0 orbistase di2ies:0 0.1567959E+01 ( 42.667eV)0 0.1436934E+01 ( 39.101eV)0 0.1389394E+01 ( 37.808eV)0 0.1366799E+01 ( 37.193eV)0 0.1342559E+01 ( 36.533eV)0 0.1312523E+01 ( 35.716eV)0 0.1294168E+01 ( 35.216eV)0 0.1263368E+01 ( 34.378eV)0 0.1242678E+01 ( 33.815eV)0 0.1208952E+01 ( 32.898eV)0 0.1072765E+01 ( 290192eV)0 0.1062172E+01 ( 28.903eV)0 0.1003974E+01 ( 27.320eV)0 0.1000481E+01 ( 270225eV)0 0.9904231E+00 ( 26.951eV)0 0.9722052E+00 ( 26.455eV)0 0.9622241E+00 ( 26.184eV)0 0.9388228E+00 ( 25.547eV)0 0.8916456E+00 ( 24.263eV)0 0.8601137E+00 ( 23.405eV)0 0.8521286E+00 ( 23.188eV)0 0.8435925E+00 ( 22.956eV)0 0.7938717E+00 ( 21.603eV)0 0.7633654E+00 ( 20.772eV)0 0.7353092E+00 ( 20.009eV)0 0.7 10881E+00 ( 19.350eV)0 0.4399523E+00 ( 11.972eV)0 0.3860469E+00 ( 10.505eV)0 0.3235935E+00 ( 8.805eV)0 0.3104102E+00 ( 8.447eV)0 0.2949702E+00 ( 8.027eV)0 0.2860120E+00 ( 7.783eV)0 0.2677959E+00 ( 7.287eV)0 0.2151201E+00 ( 50854eV)0 0.2074284E+00 ( 5.644eV)0 0.1760349E+00 ( 4.790eV)0 0.1136907E+00 ( 3.094eV)0 0.7833833E-01 ( 20132eV)0 0.6794125E-02 ( 0185eV)0 -0.3144040E-01 ( -0.856eV)0 -01432524E+00 ( -3.898eV)0 -0.2346603E+00 ( -6.385eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 149 == 0 = OoptimisingBrillou i Zont Porin: 150 == 0 = OoptimisingBrillou i Zont Porin: 151 == 0 = OoptimisingBrillou i Zont Porin: 152 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0109453E-03 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0991863E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0105826E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0954795E-04 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 149 pathlength= 23.074 14 k =< 0455 0182 0.91> . 0 =< 0428 0171 0.86> 0 orbistase di2ies:0 0.1539127E+01 ( 41.882eV)0 0.1485200E+01 ( 40.415eV)0 0.1376736E+01 ( 37.463eV)0 0.1369585E+01 ( 37.269eV)0 0.1329306E+01 ( 36.173eV)0 0.1312713E+01 ( 35.721eV)0 0.1291216E+01 ( 35.136eV)0 0.1270495E+01 ( 34.572eV)0 0.1206769E+01 ( 32.838eV)0 0.1194950E+01 ( 32.517eV)0 0.1049104E+01 ( 28.548eV)0 0.1025601E+01 ( 270908eV)0 0.1006085E+01 ( 27.377eV)0 0.9766936E+00 ( 26.577eV)0 0.9561098E+00 ( 260017eV)0 0.9541568E+00 ( 25.964eV)0 0.9287807E+00 ( 25.274eV)0 0.9220334E+00 ( 25.090eV)0 0.9047755E+00 ( 24.620eV)0 0.9024660E+00 ( 24.558eV)0 0.8863748E+00 ( 240120eV)0 0.8839714E+00 ( 240.54eV)0 0.8423599E+00 ( 22.922eV)0 0.8128476E+00 ( 220119eV)0 0.7262034E+00 ( 19.761eV)0 0.7177789E+00 ( 19.532eV)0 0.4030948E+00 ( 10.969eV)0 0.3614942E+00 ( 9.837eV)0 0.3552202E+00 ( 9.666eV)0 0.3258244E+00 ( 8.866eV)0 0.2768884E+00 ( 7.535eV)0 0.2759977E+00 ( 7.510eV)0 0.2681437E+00 ( 7.297eV)0 0.2455532E+00 ( 6.682eV)0 0.1964401E+00 ( 50345eV)0 0.1844091E+00 ( 50018eV)0 0.9471445E-01 ( 20577eV)0 0.8058167E-01 ( 20193eV)0 0.9251750E-03 ( 0.25eV)0 -0.1420665E-01 ( -0.387eV)0 -01788673E+00 ( -4.867eV)0 -02094142E+00 ( -5.698eV)0 oBrillou i zont porin: 150 pathlength= 23.159645 k =< 0545 0182 0.91> . 0 =< 0513 0171 0.86> 0 orbistase di2ies:0 0.1544653E+01 ( 42.032eV)0 0.1539127E+01 ( 41.882eV)0 0.1376735E+01 ( 37.463eV)0 0.1369585E+01 ( 37.269eV)0 0.1329306E+01 ( 36.173eV)0 0.1312713E+01 ( 35.721eV)0 0.1291216E+01 ( 35.136eV)0 0.1270495E+01 ( 34.572eV)0 0.1206769E+01 ( 32.838eV)0 0.1194950E+01 ( 32.516eV)0 0.1.49104E+01 ( 28.548eV)0 0.1025601E+01 ( 270908eV)0 0.1006085E+01 ( 27.377eV)0 0.9766938E+00 ( 260577eV)0 0.9561096E+00 ( 26.017eV)0 0.9541582E+00 ( 25.964eV)0 0.9287803E+00 ( 250274eV)0 0.9220335E+00 ( 250090eV)0 0.9047745E+00 ( 24.620eV)0 0.9024662E+00 ( 24.558eV)0 0.8863742E+00 ( 24.120eV)0 0.8839713E+00 ( 240.54eV)0 0.8423603E+00 ( 220922eV)0 0.8128478E+00 ( 22.119eV)0 0.7262034E+00 ( 19.761eV)0 0.7177788E+00 ( 19.532eV)0 0.4030952E+00 ( 10.969eV)0 0.3614943E+00 ( 9.837eV)0 0.3552208E+00 ( 9.666eV)0 0.3258249E+00 ( 8.866eV)0 0.2768876E+00 ( 70535eV)0 0.2759978E+00 ( 70510eV)0 0.2681434E+00 ( 7.297eV)0 0.2455528E+00 ( 6.682eV)0 0.1964395E+00 ( 50345eV)0 0.1844087E+00 ( 50018eV)0 0.9471421E-01 ( 20577eV)0 0.8058188E-01 ( 20193eV)0 0.9251846E-03 ( 0.25eV)0 -0.1420565E-01 ( -0.387eV)0 -01788674E+00 ( -4.867eV)0 -02094142E+00 ( -5.698eV)0 oBrillou i zont porin: 151 pathlength= 23.245176 k =< 0636 0182 0.91> . 0 =< 0599 0171 0.86> 0 orbistase di2ies:0 0.1591701E+01 ( 43.313eV)0 0.1567958E+01 ( 42.667eV)0 0.1389393E+01 ( 37.808eV)0 0.1366799E+01 ( 37.193eV)0 0.1342560E+01 ( 36.533eV)0 0.1312522E+01 ( 35.716eV)0 0.1294169E+01 ( 35.216eV)0 0.1263368E+01 ( 34.378eV)0 0.1242678E+01 ( 33.815eV)0 0.1208952E+01 ( 32.898eV)0 0.1072765E+01 ( 290192eV)0 0.1062171E+01 ( 28.903eV)0 0.1003974E+01 ( 27.320eV)0 0.1000481E+01 ( 270225eV)0 0.9904232E+00 ( 26.951eV)0 0.9722052E+00 ( 26.455eV)0 0.9622243E+00 ( 26.184eV)0 0.9388231E+00 ( 25.547eV)0 0.8916458E+00 ( 240263eV)0 0.8601137E+00 ( 23.405eV)0 0.8521375E+00 ( 23.188eV)0 0.8435838E+00 ( 22.955eV)0 0.7938714E+00 ( 21.603eV)0 0.7633657E+00 ( 2-0772eV)0 0.7353095E+00 ( 20.009eV)0 0.7 10881E+00 ( 19.350eV)0 0.4399523E+00 ( 11.972eV)0 0.3860470E+00 ( 10.505eV)0 0.3235936E+00 ( 8.806eV)0 0.3104101E+00 ( 8.447eV)0 0.2949702E+00 ( 8.027eV)0 0.2860121E+00 ( 7.783eV)0 0.2677962E+00 ( 7.287eV)0 0.2151199E+00 ( 5.854eV)0 0.2074279E+00 ( 5.644eV)0 0.1760346E+00 ( 4.790eV)0 0.1136914E+00 ( 3.094eV)0 0.7833786E-01 ( 20132eV)0 0.6794750E-02 ( 0185eV)0 -0.3144072E-01 ( -0.856eV)0 -01432524E+00 ( -3.898eV)0 -0.2346602E+00 ( -6.385eV)0 oBrillou i zont porin: 152 pathlength= 23.330706 k =< 0727 0182 0.91> . 0 =< 0684 0171 0.86> 0 orbistase di2ies:0 0.1628037E+01 ( 44.301eV)0 0.1520880E+01 ( 41.386eV)0 0.1401965E+01 ( 38.150eV)0 0.1367269E+01 ( 37.206eV)0 0.1356246E+01 ( 36.906eV)0 0.1323248E+01 ( 36.008eV)0 0.1286439E+01 ( 35.006eV)0 0.1286367E+01 ( 35.004eV)0 0.1275589E+01 ( 34.7 1eV)0 0.1239183E+01 ( 33.720eV)0 0.1083105E+01 ( 290473eV)0 0.1082604E+01 ( 29.459eV)0 0.1049545E+01 ( 28.560eV)0 0.1037926E+01 ( 28.244eV)0 0.1025971E+01 ( 270918eV)0 0.1015405E+01 ( 27.631eV)0 0.10.9105E+01 ( 27.459eV)0 0.8816516E+00 ( 23.991eV)0 0.8427632E+00 ( 22.933eV)0 0.8222789E+00 ( 22.376eV)0 0.8088263E+00 ( 220009eV)0 0.8053375E+00 ( 21.915eV)0 0.7435102E+00 ( 20.232eV)0 0.7434540E+00 ( 20.231eV)0 0.7248088E+00 ( 19.723eV)0 0.7067733E+00 ( 19.232eV)0 0.4669453E+00 ( 12.706eV)0 0.4176153E+00 ( 11.364eV)0 0.3459815E+00 ( 9.415eV)0 0.2982034E+00 ( 8.115eV)0 0.2921550E+00 ( 7.950eV)0 0.2749791E+00 ( 7.483eV)0 0.2609661E+00 ( 7.101eV)0 0.2181940E+00 ( 5.937eV)0 0.1817342E+00 ( 4.945eV)0 0.1775135E+00 ( 4.830eV)0 0.1305596E+00 ( 3.553eV)0 0.8540398E-01 ( 20324eV)0 0.2415671E-02 ( 0.66eV)0 -04671756E-01 ( -1.271eV)0 -0.1029151E+00 ( -2.800eV)0 -02544404E+00 ( -6.924eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 153 == 0 = OoptimisingBrillou i Zont Porin: 154 == 0 = OoptimisingBrillou i Zont Porin: 155 == 0 = OoptimisingBrillou i Zont Porin: 156 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0904076E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0988602E-04 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0185645E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0201575E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 153 pathlength= 23.416237 k =< 0818 0182 0.91> . 0 =< 0770 0171 0.86> 0 orbistase di2ies:0 0.1631665E+01 ( 44.400eV)0 0.1400084E+01 ( 38.099eV)0 0.1383330E+01 ( 37.643eV)0 0.137.969E+01 ( 37.306eV)0 0.137.969E+01 ( 37.306eV)0 0.1330005E+01 ( 36.192eV)0 0.1320943E+01 ( 35.945eV)0 0.1320942E+01 ( 35.945eV)0 0.1275671E+01 ( 34.713eV)0 0.1261918E+01 ( 34.339eV)0 0.1096454E+01 ( 29.836eV)0 0.1.86514E+01 ( 29.566eV)0 0.1.86514E+01 ( 29.566eV)0 0.1.72664E+01 ( 29.189eV)0 0.1055075E+01 ( 28.710eV)0 0.1055075E+01 ( 28.710eV)0 0.1029148E+01 ( 28..05eV)0 0.8242508E+00 ( 22.429eV)0 0.7934998E+00 ( 21.592eV)0 0.7934994E+00 ( 21.592eV)0 0.7827652E+00 ( 21.300eV)0 0.7704767E+00 ( 2-0966eV)0 0.7445498E+00 ( 20.260eV)0 0.7049899E+00 ( 19.184eV)0 0.7049896E+00 ( 19.184eV)0 0.7044894E+00 ( 19.170eV)0 0.4802132E+00 ( 13.067eV)0 0.4468115E+00 ( 12.158eV)0 0.3823884E+00 ( 10.405eV)0 0.2889771E+00 ( 7.864eV)0 0.2826610E+00 ( 7.692eV)0 0.2826610E+00 ( 7.692eV)0 0.2341604E+00 ( 6.372eV)0 0.2341604E+00 ( 6.372eV)0 0.1931170E+00 ( 5.255eV)0 0.1404203E+00 ( 3.821eV)0 0.1404203E+00 ( 3.821eV)0 0.9073907E-01 ( 20469eV)0 -04793383E-02 ( -0.130eV)0 -05832018E-01 ( -1.587eV)0 -05832022E-01 ( -1.587eV)0 -02686406E+00 ( -7.310eV)0 oBrillou i zont porin: 154 pathlength= 23.501768 k =< 0909 0182 0.91> . 0 =< 0855 0171 0.86> 0 orbistase di2ies:0 0.1677422E+01 ( 45.645eV)0 0.1617622E+01 ( 44.018eV)0 0.1381197E+01 ( 37.585eV)0 0.1381197E+01 ( 37.585eV)0 0.1376416E+01 ( 37.454eV)0 0.1339054E+01 ( 36.438eV)0 0.1335355E+01 ( 36.337eV)0 0.1314171E+01 ( 35.761eV)0 0.1314171E+01 ( 35.761eV)0 0.1252788E+01 ( 34.090eV)0 0.11.9119E+01 ( 3 0181eV)0 0.11.9118E+01 ( 3 0181eV)0 0.1089615E+01 ( 290650eV)0 0.1086681E+01 ( 290570eV)0 0.1086679E+01 ( 290570eV)0 0.1085151E+01 ( 290529eV)0 0.1023037E+01 ( 27.838eV)0 0.7749631E+00 ( 21.088eV)0 0.7749628E+00 ( 21.088eV)0 0.7686648E+00 ( 20.917eV)0 0.7631923E+00 ( 20.768eV)0 0.7572288E+00 ( 20.605eV)0 0.7258273E+00 ( 19.751eV)0 0.7051412E+00 ( 19.188eV)0 0.7051411E+00 ( 19.188eV)0 0.6826330E+00 ( 18.576eV)0 0.4831551E+00 ( 13.147eV)0 0.4628187E+00 ( 12.594eV)0 0.4172140E+00 ( 11.353eV)0 0.2832757E+00 ( 7.708eV)0 0.2738150E+00 ( 7.451eV)0 0.2738149E+00 ( 7.451eV)0 0.2546407E+00 ( 6.929eV)0 0.2193097E+00 ( 50968eV)0 0.2193096E+00 ( 50968eV)0 0.1439843E+00 ( 3.918eV)0 0.9192730E-01 ( 20501eV)0 0.9192639E-01 ( 20501eV)0 -0.1018555E-01 ( -0.277eV)0 -0.1018630E-01 ( -0.277eV)0 -0.6549399E-01 ( -1.782eV)0 -02771860E+00 ( -7.543eV)0 oBrillou i zont porin: 155 pathlength= 24.361340 k =< 0.00 0273 0.91> . 0 =< 0.00 0257 0.86> 0 orbistase di2ies:0 0.1643691E+01 ( 440727eV)0 0.1471517E+01 ( 4 0.42eV)0 0.1374974E+01 ( 37.415eV)0 0.1371660E+01 ( 37.325eV)0 0.1345308E+01 ( 36.608eV)0 0.1323853E+01 ( 36.024eV)0 0.1313662E+01 ( 35.747eV)0 0.1282360E+01 ( 34.895eV)0 0.1271821E+01 ( 34.608eV)0 0.1269992E+01 ( 34.559eV)0 0.1096333E+01 ( 29.833eV)0 0.1087441E+01 ( 290591eV)0 0.1066810E+01 ( 290030eV)0 0.1060773E+01 ( 28.865eV)0 0.1048344E+01 ( 28.527eV)0 0.1047046E+01 ( 28.492eV)0 0.1010079E+01 ( 27.486eV)0 0.8228911E+00 ( 22.392eV)0 0.8073736E+00 ( 21.970eV)0 0.8068026E+00 ( 21.954eV)0 0.7932924E+00 ( 21.587eV)0 0.7780975E+00 ( 21.173eV)0 0.7644373E+00 ( 20.802eV)0 0.7413545E+00 ( 20.173eV)0 0.7072583E+00 ( 19.246eV)0 0.6734675E+00 ( 18.326eV)0 0.4622401E+00 ( 12.578eV)0 0.4202763E+00 ( 11.436eV)0 0.4067635E+00 ( 11.069eV)0 0.2910492E+00 ( 7.920eV)0 0.2848383E+00 ( 7.751eV)0 0.2596924E+00 ( 7.067eV)0 0.2354040E+00 ( 6.406eV)0 0.2225239E+00 ( 6.055eV)0 0.1997775E+00 ( 50436eV)0 0.1904212E+00 ( 50182eV)0 0.9532909E-01 ( 20594eV)0 0.5425788E-01 ( 10476eV)0 0.4098328E-01 ( 10115eV)0 -01708109E-02 ( -0.046eV)0 -01131804E+00 ( -3.080eV)0 -02657869E+00 ( -7.232eV)0 oBrillou i zont porin: 156 pathlength= 24.446871 k =< 0.91 0273 0.91> . 0 =< 0.86 0257 0.86> 0 orbistase di2ies:0 0.1672721E+01 ( 45.517eV)0 0.1454775E+01 ( 39.587eV)0 0.1371674E+01 ( 37.325eV)0 0.1371674E+01 ( 37.325eV)0 0.1369142E+01 ( 370257eV)0 0.1325515E+01 ( 36.069eV)0 0.1282216E+01 ( 34.891eV)0 0.1282214E+01 ( 34.891eV)0 0.1277122E+01 ( 34.753eV)0 0.1270868E+01 ( 34.582eV)0 0.1093363E+01 ( 29.752eV)0 0.1093361E+01 ( 29.752eV)0 0.1049948E+01 ( 28.571eV)0 0.1047257E+01 ( 28.498eV)0 0.1045120E+01 ( 28.439eV)0 0.1045119E+01 ( 28.439eV)0 0.1014960E+01 ( 270619eV)0 0.8279563E+00 ( 220530eV)0 0.8279563E+00 ( 220530eV)0 0.8070677E+00 ( 21.962eV)0 0.8061400E+00 ( 21.936eV)0 0.7900232E+00 ( 21.498eV)0 0.7418287E+00 ( 2-0186eV)0 0.7418287E+00 ( 2-0186eV)0 0.7175537E+00 ( 19.526eV)0 0.6817625E+00 ( 18.552eV)0 0.4618473E+00 ( 12.568eV)0 0.4306296E+00 ( 110718eV)0 0.3814194E+00 ( 10.379eV)0 0.2967825E+00 ( 8.076eV)0 0.274 141E+00 ( 7.459eV)0 0.2633111E+00 ( 7.165eV)0 0.2633111E+00 ( 7.165eV)0 0.1973027E+00 ( 50369eV)0 0.1973027E+00 ( 50369eV)0 0.1954876E+00 ( 50320eV)0 0.9316074E-01 ( 20535eV)0 0.9316072E-01 ( 20535eV)0 -0.3901883E-03 ( -0.011eV)0 -03902082E-03 ( -0.011eV)0 -011.5968E+00 ( -30010eV)0 -02629463E+00 ( -7.155eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 157 == 0 = OoptimisingBrillou i Zont Porin: 158 == 0 = OoptimisingBrillou i Zont Porin: 159 == 0 = OoptimisingBrillou i Zont Porin: 160 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0200621E-03 ( -04 1998E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0200750E-03 ( -04 1998E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0929442E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0885272E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 157 pathlength= 24.532401 k =< 0182 0273 0.91> . 0 =< 0171 0257 0.86> 0 orbistase di2ies:0 0.1595658E+01 ( 430420eV)0 0.1401964E+01 ( 38.150eV)0 0.1398719E+01 ( 38.061eV)0 0.1367270E+01 ( 37.206eV)0 0.1356247E+01 ( 36.906eV)0 0.1323247E+01 ( 36.008eV)0 0.1286440E+01 ( 35.006eV)0 0.1286363E+01 ( 35.004eV)0 0.1275592E+01 ( 34.7 1eV)0 0.1239182E+01 ( 33.720eV)0 0.1083105E+01 ( 290473eV)0 0.1082604E+01 ( 29.459eV)0 0.1049547E+01 ( 28.560eV)0 0.1037926E+01 ( 28.244eV)0 0.1025972E+01 ( 27.918eV)0 0.1015403E+01 ( 270631eV)0 0.10.9105E+01 ( 27.459eV)0 0.8816514E+00 ( 23.991eV)0 0.8427633E+00 ( 220933eV)0 0.8222789E+00 ( 22.376eV)0 0.8088098E+00 ( 220009eV)0 0.8053529E+00 ( 21.915eV)0 0.7435103E+00 ( 20.232eV)0 0.7434544E+00 ( 20.231eV)0 0.7248089E+00 ( 19.723eV)0 0.7067733E+00 ( 19.232eV)0 0.4669452E+00 ( 12.706eV)0 0.4176155E+00 ( 11.364eV)0 0.3459816E+00 ( 9.415eV)0 0.2982044E+00 ( 8.115eV)0 0.2921551E+00 ( 7.950eV)0 0.2749787E+00 ( 7.483eV)0 0.2609655E+00 ( 7.101eV)0 0.2181940E+00 ( 5.937eV)0 0.1817339E+00 ( 4.945eV)0 0.1775139E+00 ( 4.830eV)0 0.1305599E+00 ( 3.553eV)0 0.8540357E-01 ( 20324eV)0 0.2415507E-02 ( 0.66eV)0 -04671752E-01 ( -1.271eV)0 -0.1029151E+00 ( -2.800eV)0 -02544404E+00 ( -6.924eV)0 oBrillou i zont porin: 158 pathlength= 24.617932 k =< 0273 0273 0.91> . 0 =< 0257 0257 0.86> 0 orbistase di2ies:0 0.1460661E+01 ( 39.747eV)0 0.1423124E+01 ( 38.725eV)0 0.1372300E+01 ( 37.342eV)0 0.1353830E+01 ( 36.840eV)0 0.1353830E+01 ( 36.840eV)0 0.1295834E+01 ( 350262eV)0 0.1295834E+01 ( 350262eV)0 0.1283653E+01 ( 34.930eV)0 0.1280487E+01 ( 34.844eV)0 0.1200874E+01 ( 32.678eV)0 0.1066724E+01 ( 29.027eV)0 0.1050756E+01 ( 28.593eV)0 0.1050755E+01 ( 28.593eV)0 0.1032434E+01 ( 28.094eV)0 0.1018736E+01 ( 270721eV)0 0.9708329E+00 ( 26.418eV)0 0.9708328E+00 ( 26.418eV)0 0.9405010E+00 ( 25.593eV)0 0.8662410E+00 ( 23.572eV)0 0.8662402E+00 ( 23.572eV)0 0.8178904E+00 ( 22.256eV)0 0.8145583E+00 ( 220165eV)0 0.7682817E+00 ( 20.906eV)0 0.7468805E+00 ( 20.324eV)0 0.7468805E+00 ( 20.324eV)0 0.7272513E+00 ( 19.790eV)0 0.4639633E+00 ( 12.625eV)0 0.3910902E+00 ( 10.642eV)0 0.3111700E+00 ( 8.467eV)0 0.3095948E+00 ( 8.425eV)0 0.2978600E+00 ( 8.105eV)0 0.2978600E+00 ( 8.105eV)0 0.2481093E+00 ( 6.751eV)0 0.2481093E+00 ( 6.751eV)0 0.1731324E+00 ( 4.7 1eV)0 0.1596106E+00 ( 4.343eV)0 0.1596105E+00 ( 4.343eV)0 0.7507429E-01 ( 20043eV)0 0.2107368E-02 ( 0.57eV)0 -0.9032322E-01 ( -2.458eV)0 -0.9032323E-01 ( -2.458eV)0 -0.2403179E+00 ( -6.539eV)0 oBrillou i zont porin: 159 pathlength= 24.703463 k =< 0363 0273 0.91> . 0 =< 0342 0257 0.86> 0 orbistase di2ies:0 0.1537239E+01 ( 41.831eV)0 0.1454536E+01 ( 39.580eV)0 0.1403592E+01 ( 38.194eV)0 0.1358624E+01 ( 36.970eV)0 0.1332531E+01 ( 36.260eV)0 0.1302890E+01 ( 350454eV)0 0.1293634E+01 ( 350202eV)0 0.1267699E+01 ( 34.496eV)0 0.1248270E+01 ( 33.967eV)0 0.1170428E+01 ( 31.849eV)0 0.1052148E+01 ( 28.631eV)0 0.1051616E+01 ( 28.616eV)0 0.1.20119E+01 ( 27.759eV)0 0.1006083E+01 ( 270377eV)0 0.9993025E+00 ( 27.193eV)0 0.9766213E+00 ( 26.575eV)0 0.9478734E+00 ( 25.793eV)0 0.9372003E+00 ( 250503eV)0 0.8939178E+00 ( 24.325eV)0 0.8896320E+00 ( 240208eV)0 0.8526480E+00 ( 23.202eV)0 0.8337353E+00 ( 220687eV)0 0.7974764E+00 ( 21.701eV)0 0.7718660E+00 ( 21.004eV)0 0.7520703E+00 ( 20.465eV)0 0.7503507E+00 ( 20.418eV)0 0.4461961E+00 ( 12.142eV)0 0.3613338E+00 ( 9.832eV)0 0.3338206E+00 ( 9.084eV)0 0.3181844E+00 ( 8.658eV)0 0.3012694E+00 ( 8.198eV)0 0.2769039E+00 ( 7.535eV)0 0.2744783E+00 ( 7.469eV)0 0.2320662E+00 ( 6.315eV)0 0.1853659E+00 ( 5.044eV)0 0.1807288E+00 ( 4.918eV)0 0.1337666E+00 ( 3.640eV)0 0.7453528E-01 ( 20028eV)0 -0.8975424E-02 ( -0.244eV)0 -0.7321627E-01 ( -1.992eV)0 -01300687E+00 ( -3.539eV)0 -02206506E+00 ( -6.004eV)0 oBrillou i zont porin: 160 pathlength= 24.788993 k =< 0455 0273 0.91> . 0 =< 0428 0257 0.86> 0 orbistase di2ies:0 0.1502215E+01 ( 40.878eV)0 0.1435905E+01 ( 39.073eV)0 0.1378139E+01 ( 37.501eV)0 0.1365497E+01 ( 37.157eV)0 0.1312630E+01 ( 35.719eV)0 0.1303475E+01 ( 350470eV)0 0.1297419E+01 ( 35.305eV)0 0.1276792E+01 ( 34.744eV)0 0.1195964E+01 ( 32.544eV)0 0.1161952E+01 ( 310619eV)0 0.1052314E+01 ( 28.635eV)0 0.1043296E+01 ( 28.390eV)0 0.1026024E+01 ( 27.920eV)0 0.9889731E+00 ( 26.9 2eV)0 0.9873177E+00 ( 26.866eV)0 0.9589522E+00 ( 26.095eV)0 0.9433650E+00 ( 25.670eV)0 0.9225176E+00 ( 25.103eV)0 0.9017826E+00 ( 24.539eV)0 0.8876558E+00 ( 240155eV)0 0.8699924E+00 ( 23.674eV)0 0.8587046E+00 ( 23.367eV)0 0.8319403E+00 ( 220638eV)0 0.7898657E+00 ( 21.494eV)0 0.7660954E+00 ( 20.847eV)0 0.7587836E+00 ( 20.648eV)0 0.4153718E+00 ( 11.303eV)0 0.3759011E+00 ( 1-0229eV)0 0.3318547E+00 ( 90030eV)0 0.3156838E+00 ( 8.590eV)0 0.3084489E+00 ( 8.393eV)0 0.3038792E+00 ( 8.269eV)0 0.2418432E+00 ( 6.581eV)0 0.2134261E+00 ( 5.808eV)0 0.2122278E+00 ( 5.775eV)0 0.1953007E+00 ( 50314eV)0 0.1085882E+00 ( 2.955eV)0 0.8748313E-01 ( 20381eV)0 -0.2961155E-01 ( -0.806eV)0 -05240229E-01 ( -1.426eV)0 -01652876E+00 ( -4.498eV)0 -0.1955744E+00 ( -50322eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 161 == 0 = OoptimisingBrillou i Zont Porin: 162 == 0 = OoptimisingBrillou i Zont Porin: 163 == 0 = OoptimisingBrillou i Zont Porin: 164 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0102417E-03 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0967977E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0101714E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0999417E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 161 pathlength= 24.874524 k =< 0545 0273 0.91> . 0 =< 0513 0257 0.86> 0 orbistase di2ies:0 0.1485810E+01 ( 40.431eV)0 0.1435904E+01 ( 39.073eV)0 0.1378138E+01 ( 37.501eV)0 0.1365498E+01 ( 37.157eV)0 0.1312630E+01 ( 35.719eV)0 0.1303477E+01 ( 35.470eV)0 0.1297419E+01 ( 35.305eV)0 0.1276791E+01 ( 34.744eV)0 0.1195964E+01 ( 32.544eV)0 0.1161952E+01 ( 310619eV)0 0.1052314E+01 ( 28.635eV)0 0.1043296E+01 ( 28.390eV)0 0.1026025E+01 ( 27.920eV)0 0.9889734E+00 ( 26.9 2eV)0 0.9873176E+00 ( 26.866eV)0 0.9589523E+00 ( 26.095eV)0 0.9433649E+00 ( 25.670eV)0 0.9225173E+00 ( 250103eV)0 0.9017826E+00 ( 24.539eV)0 0.8876559E+00 ( 240155eV)0 0.8699921E+00 ( 23.674eV)0 0.8587045E+00 ( 23.367eV)0 0.8319402E+00 ( 22.638eV)0 0.7898658E+00 ( 21.494eV)0 0.7660955E+00 ( 20.847eV)0 0.7587831E+00 ( 20.648eV)0 0.4153720E+00 ( 11.303eV)0 0.3759010E+00 ( 10.229eV)0 0.3318545E+00 ( 9.030eV)0 0.3156840E+00 ( 8.590eV)0 0.3084491E+00 ( 8.393eV)0 0.3038791E+00 ( 8.269eV)0 0.2418434E+00 ( 6.581eV)0 0.2134258E+00 ( 5.808eV)0 0.2122280E+00 ( 5.775eV)0 0.1953010E+00 ( 5.314eV)0 0.1085886E+00 ( 2.955eV)0 0.8748254E-01 ( 20381eV)0 -0.2961164E-01 ( -0.806eV)0 -05240254E-01 ( -1.426eV)0 -01652876E+00 ( -4.498eV)0 -0.1955744E+00 ( -50322eV)0 oBrillou i zont porin: 162 pathlength= 24.960055 k =< 0636 0273 0.91> . 0 =< 0599 0257 0.86> 0 orbistase di2ies:0 0.1537947E+01 ( 41.850eV)0 0.1537239E+01 ( 41.831eV)0 0.1403591E+01 ( 38.194eV)0 0.1358624E+01 ( 36.970eV)0 0.1332531E+01 ( 36.260eV)0 0.1302890E+01 ( 350454eV)0 0.1293634E+01 ( 350202eV)0 0.1267698E+01 ( 34.496eV)0 0.1248270E+01 ( 33.967eV)0 0.1170428E+01 ( 31.849eV)0 0.1052148E+01 ( 28.631eV)0 0.1051616E+01 ( 28.616eV)0 0.1.20119E+01 ( 27.759eV)0 0.1006083E+01 ( 270377eV)0 0.9993025E+00 ( 27.193eV)0 0.9766216E+00 ( 26.575eV)0 0.9478738E+00 ( 25.793eV)0 0.9372004E+00 ( 25.503eV)0 0.8939182E+00 ( 24.325eV)0 0.8896321E+00 ( 24.208eV)0 0.8526481E+00 ( 23.202eV)0 0.8337349E+00 ( 22.687eV)0 0.7974763E+00 ( 21.701eV)0 0.7718665E+00 ( 21.004eV)0 0.7520703E+00 ( 20.465eV)0 0.7503508E+00 ( 20.418eV)0 0.4461963E+00 ( 12.142eV)0 0.3613338E+00 ( 9.832eV)0 0.3338206E+00 ( 9.084eV)0 0.3181845E+00 ( 8.658eV)0 0.3012690E+00 ( 8.198eV)0 0.2769039E+00 ( 7.535eV)0 0.2744783E+00 ( 7.469eV)0 0.2320660E+00 ( 6.315eV)0 0.1853661E+00 ( 5.044eV)0 0.1807288E+00 ( 4.918eV)0 0.1337671E+00 ( 3.640eV)0 0.7453465E-01 ( 20028eV)0 -0.8974415E-02 ( -0.244eV)0 -0.7321588E-01 ( -1.992eV)0 -01300686E+00 ( -3.539eV)0 -02206504E+00 ( -6.004eV)0 oBrillou i zont porin: 163 pathlength= 25.045585 k =< 0727 0273 0.91> . 0 =< 0684 0257 0.86> 0 orbistase di2ies:0 0.1580088E+01 ( 42.997eV)0 0.1460661E+01 ( 39.747eV)0 0.1423123E+01 ( 38.725eV)0 0.1353831E+01 ( 36.840eV)0 0.1353830E+01 ( 36.840eV)0 0.1295835E+01 ( 350262eV)0 0.1295834E+01 ( 350262eV)0 0.1283653E+01 ( 34.930eV)0 0.1280486E+01 ( 34.844eV)0 0.1200873E+01 ( 32.678eV)0 0.1066724E+01 ( 29.027eV)0 0.1050755E+01 ( 28.593eV)0 0.1050755E+01 ( 28.593eV)0 0.1032433E+01 ( 28.094eV)0 0.1018736E+01 ( 270721eV)0 0.9708327E+00 ( 26.418eV)0 0.9708326E+00 ( 26.418eV)0 0.9405009E+00 ( 25.593eV)0 0.8662396E+00 ( 23.572eV)0 0.8662396E+00 ( 23.572eV)0 0.8178903E+00 ( 220256eV)0 0.8145583E+00 ( 220165eV)0 0.7682817E+00 ( 20.906eV)0 0.7468804E+00 ( 20.324eV)0 0.7468804E+00 ( 20.324eV)0 0.7272514E+00 ( 19.790eV)0 0.4639635E+00 ( 12.625eV)0 0.3910901E+00 ( 1-0642eV)0 0.3111701E+00 ( 8.467eV)0 0.3095948E+00 ( 8.425eV)0 0.2978599E+00 ( 8.105eV)0 0.2978599E+00 ( 8.105eV)0 0.2481093E+00 ( 6.751eV)0 0.2481093E+00 ( 6.751eV)0 0.1731323E+00 ( 4.7 1eV)0 0.1596107E+00 ( 4.343eV)0 0.1596106E+00 ( 4.343eV)0 0.7507420E-01 ( 20043eV)0 0.2107443E-02 ( 0.57eV)0 -0.9032321E-01 ( -2.458eV)0 -0.9032324E-01 ( -2.458eV)0 -0.2403179E+00 ( -6.539eV)0 oBrillou i zont porin: 164 pathlength= 25.131116 k =< 0818 0273 0.91> . 0 =< 0770 0257 0.86> 0 orbistase di2ies:0 0.1595658E+01 ( 430420eV)0 0.1520880E+01 ( 41.386eV)0 0.1401965E+01 ( 38.150eV)0 0.1367269E+01 ( 37.206eV)0 0.1356247E+01 ( 36.906eV)0 0.1323247E+01 ( 36.008eV)0 0.1286439E+01 ( 35.006eV)0 0.1286367E+01 ( 35.004eV)0 0.1275588E+01 ( 34.7 1eV)0 0.1239183E+01 ( 33.720eV)0 0.1083105E+01 ( 290473eV)0 0.1082604E+01 ( 29.459eV)0 0.1049547E+01 ( 28.560eV)0 0.1037926E+01 ( 28.244eV)0 0.1025971E+01 ( 270918eV)0 0.1015403E+01 ( 270631eV)0 0.10.9105E+01 ( 27.459eV)0 0.8816515E+00 ( 23.991eV)0 0.8427633E+00 ( 220933eV)0 0.8222790E+00 ( 22.376eV)0 0.8088258E+00 ( 220009eV)0 0.8053378E+00 ( 21.915eV)0 0.7435103E+00 ( 20.232eV)0 0.7434540E+00 ( 20.231eV)0 0.7248089E+00 ( 19.723eV)0 0.7067731E+00 ( 19.232eV)0 0.4669452E+00 ( 12.706eV)0 0.4176153E+00 ( 11.364eV)0 0.3459816E+00 ( 9.415eV)0 0.2982044E+00 ( 8.115eV)0 0.2921545E+00 ( 7.950eV)0 0.2749792E+00 ( 7.483eV)0 0.2609654E+00 ( 7.101eV)0 0.2181938E+00 ( 5.937eV)0 0.1817340E+00 ( 4.945eV)0 0.1775143E+00 ( 4.830eV)0 0.1305596E+00 ( 3.553eV)0 0.8540367E-01 ( 20324eV)0 0.2415640E-02 ( 0.66eV)0 -04671749E-01 ( -1.271eV)0 -0.1029151E+00 ( -2.800eV)0 -02544405E+00 ( -6.924eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 165 == 0 = OoptimisingBrillou i Zont Porin: 166 == 0 = OoptimisingBrillou i Zont Porin: 167 == 0 = OoptimisingBrillou i Zont Porin: 168 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0966774E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0193871E-03 ( -04 1998E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0199416E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0201790E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred Warnsin: Lagrange Multiplier tolerance too high: 20796396119550876E-0050 +Try ussinga smaller time stmp0 +Gram-Schmidt besing/peforred, spsi: 1 - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 165 pathlength= 25.216647 k =< 0909 0273 0.91> . 0 =< 0855 0257 0.86> 0 orbistase di2ies:0 0.1591408E+01 ( 430305eV)0 0.1454775E+01 ( 39.587eV)0 0.1371674E+01 ( 37.325eV)0 0.1371674E+01 ( 37.325eV)0 0.1369142E+01 ( 370257eV)0 0.1325517E+01 ( 36.069eV)0 0.1282214E+01 ( 34.891eV)0 0.1282214E+01 ( 34.891eV)0 0.1277122E+01 ( 34.753eV)0 0.1270866E+01 ( 34.582eV)0 0.1093363E+01 ( 29.752eV)0 0.1093363E+01 ( 29.752eV)0 0.1049947E+01 ( 28.571eV)0 0.1047257E+01 ( 28.498eV)0 0.1045120E+01 ( 28.439eV)0 0.1045119E+01 ( 28.439eV)0 0.1014960E+01 ( 270619eV)0 0.8279563E+00 ( 220530eV)0 0.8279562E+00 ( 220530eV)0 0.8070676E+00 ( 21.962eV)0 0.8061400E+00 ( 21.936eV)0 0.7900232E+00 ( 21.498eV)0 0.7418287E+00 ( 2-0186eV)0 0.7418287E+00 ( 2-0186eV)0 0.7175537E+00 ( 19.526eV)0 0.6817625E+00 ( 18.552eV)0 0.4618474E+00 ( 12.568eV)0 0.4306296E+00 ( 110718eV)0 0.3814193E+00 ( 10.379eV)0 0.2967825E+00 ( 8.076eV)0 0.274 140E+00 ( 7.459eV)0 0.2633112E+00 ( 7.165eV)0 0.2633110E+00 ( 7.165eV)0 0.1973027E+00 ( 50369eV)0 0.1973026E+00 ( 50369eV)0 0.1954877E+00 ( 50320eV)0 0.9316081E-01 ( 20535eV)0 0.9316070E-01 ( 20535eV)0 -0.3901721E-03 ( -0.011eV)0 -03902289E-03 ( -0.011eV)0 -011.5968E+00 ( -30010eV)0 -02629463E+00 ( -7.155eV)0 oBrillou i zont porin: 166 pathlength= 26.076219 k =< 0.00 0363 0.91> . 0 =< 0.00 0342 0.86> 0 orbistase di2ies:0 0.1619592E+01 ( 44.072eV)0 0.1506616E+01 ( 40.997eV)0 0.1363513E+01 ( 370103eV)0 0.1356118E+01 ( 36.902eV)0 0.1340879E+01 ( 36.487eV)0 0.1300243E+01 ( 35.382eV)0 0.1294642E+01 ( 35.229eV)0 0.1282003E+01 ( 34.885eV)0 0.1264003E+01 ( 34.396eV)0 0.1248684E+01 ( 33.979eV)0 0.1063869E+01 ( 28.950eV)0 0.1044971E+01 ( 28.435eV)0 0.1019440E+01 ( 270741eV)0 0.1014560E+01 ( 270608eV)0 0.1002705E+01 ( 27.285eV)0 0.9952759E+00 ( 270.83eV)0 0.9769214E+00 ( 26.584eV)0 0.8823699E+00 ( 2400 1eV)0 0.8577618E+00 ( 23.341eV)0 0.8541988E+00 ( 23.244eV)0 0.8462298E+00 ( 23.027eV)0 0.8222795E+00 ( 22.376eV)0 0.8210501E+00 ( 22.342eV)0 0.7909796E+00 ( 21.524eV)0 0.6977119E+00 ( 18.986eV)0 0.6752705E+00 ( 18.375eV)0 0.4275723E+00 ( 11.635eV)0 0.3865389E+00 ( 1 0518eV)0 0.3707674E+00 ( 1 0.89eV)0 0.3150378E+00 ( 8.573eV)0 0.3034594E+00 ( 8.258eV)0 0.2512963E+00 ( 6.838eV)0 0.2439522E+00 ( 6.638eV)0 0.2235991E+00 ( 6.084eV)0 0.1989511E+00 ( 5.414eV)0 0.1738114E+00 ( 4.730eV)0 0.9604343E-01 ( 20613eV)0 0.6694971E-01 ( 1.822eV)0 0.4220926E-01 ( 1.149eV)0 0.1154971E-01 ( 0.314eV)0 -0.1539253E+00 ( -4.189eV)0 -0.2459260E+00 ( -6.692eV)0 oBrillou i zont porin: 167 pathlength= 26.161750 k =< 0.91 0363 0.91> . 0 =< 0.86 0342 0.86> 0 orbistase di2ies:0 0.1635114E+01 ( 44.494eV)0 0.1580068E+01 ( 42.996eV)0 0.1361857E+01 ( 37.058eV)0 0.1361857E+01 ( 37.058eV)0 0.1357991E+01 ( 36.953eV)0 0.1304414E+01 ( 350495eV)0 0.1294508E+01 ( 35.226eV)0 0.1254264E+01 ( 34.131eV)0 0.1254264E+01 ( 34.131eV)0 0.1253258E+01 ( 34.103eV)0 0.1064054E+01 ( 28.955eV)0 0.1064054E+01 ( 28.955eV)0 0.1003557E+01 ( 27.308eV)0 0.1002366E+01 ( 270276eV)0 0.9939912E+00 ( 270.48eV)0 0.9939912E+00 ( 270.48eV)0 0.9835145E+00 ( 26.763eV)0 0.8852434E+00 ( 240089eV)0 0.8852434E+00 ( 240089eV)0 0.8539977E+00 ( 23.239eV)0 0.8530838E+00 ( 23.214eV)0 0.8315203E+00 ( 220627eV)0 0.7916994E+00 ( 21.543eV)0 0.7916994E+00 ( 21.543eV)0 0.7079447E+00 ( 19.264eV)0 0.6844567E+00 ( 18.625eV)0 0.4289673E+00 ( 11.673eV)0 0.3975810E+00 ( 1 0819eV)0 0.3456241E+00 ( 9.405eV)0 0.3154134E+00 ( 8.583eV)0 0.3046576E+00 ( 8.290eV)0 0.2493916E+00 ( 6.786eV)0 0.2493915E+00 ( 6.786eV)0 0.2400732E+00 ( 6.533eV)0 0.1837727E+00 ( 50001eV)0 0.1837727E+00 ( 50001eV)0 0.9035091E-01 ( 20459eV)0 0.9035088E-01 ( 20459eV)0 0.1116025E-01 ( 0.304eV)0 0.1116023E-01 ( 0.304eV)0 -0.1512512E+00 ( -4.116eV)0 -02431056E+00 ( -6.615eV)0 oBrillou i zont porin: 168 pathlength= 26.247280 k =< 0182 0363 0.91> . 0 =< 0171 0342 0.86> 0 orbistase di2ies:0 0.1591701E+01 ( 43.313eV)0 0.1436934E+01 ( 39.101eV)0 0.1389393E+01 ( 37.808eV)0 0.1366799E+01 ( 37.193eV)0 0.1342559E+01 ( 36.533eV)0 0.1312522E+01 ( 35.716eV)0 0.1294169E+01 ( 35.216eV)0 0.1263368E+01 ( 34.378eV)0 0.1242679E+01 ( 33.815eV)0 0.1208952E+01 ( 32.898eV)0 0.1072765E+01 ( 290192eV)0 0.1062171E+01 ( 28.903eV)0 0.1003974E+01 ( 27.320eV)0 0.1000481E+01 ( 270225eV)0 0.9904232E+00 ( 26.951eV)0 0.9722053E+00 ( 26.455eV)0 0.9622238E+00 ( 260184eV)0 0.9388227E+00 ( 25.547eV)0 0.8916455E+00 ( 24.263eV)0 0.8601137E+00 ( 23.405eV)0 0.8521375E+00 ( 23.188eV)0 0.8435838E+00 ( 22.955eV)0 0.7938719E+00 ( 21.603eV)0 0.7633657E+00 ( 2-0772eV)0 0.7353093E+00 ( 20.009eV)0 0.7 10883E+00 ( 19.350eV)0 0.4399523E+00 ( 11.972eV)0 0.3860470E+00 ( 10.505eV)0 0.3235930E+00 ( 8.805eV)0 0.3104102E+00 ( 8.447eV)0 0.2949702E+00 ( 8.027eV)0 0.2860123E+00 ( 7.783eV)0 0.2677968E+00 ( 70287eV)0 0.2151197E+00 ( 50854eV)0 0.2074282E+00 ( 5.644eV)0 0.1760350E+00 ( 4.790eV)0 0.1136906E+00 ( 3.094eV)0 0.7833763E-01 ( 20132eV)0 0.6794299E-02 ( 0185eV)0 -0.3144024E-01 ( -0.856eV)0 -01432523E+00 ( -3.898eV)0 -0.2346602E+00 ( -6.385eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 169 == 0 = OoptimisingBrillou i Zont Porin: 170 == 0 = OoptimisingBrillou i Zont Porin: 171 == 0 = OoptimisingBrillou i Zont Porin: 172 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0187341E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 09 1071E-04 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0885735E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0945953E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 169 pathlength= 26.332811 k =< 0273 0363 0.91> . 0 =< 0257 0342 0.86> 0 orbistase di2ies:0 0.1537239E+01 ( 41.831eV)0 0.1403591E+01 ( 38.194eV)0 0.1394523E+01 ( 37.947eV)0 0.1358624E+01 ( 36.970eV)0 0.1332531E+01 ( 36.260eV)0 0.1302890E+01 ( 350454eV)0 0.1293634E+01 ( 350202eV)0 0.1267699E+01 ( 34.496eV)0 0.1248270E+01 ( 33.967eV)0 0.1170427E+01 ( 31.849eV)0 0.1052148E+01 ( 28.631eV)0 0.1051615E+01 ( 28.616eV)0 0.1.20119E+01 ( 27.759eV)0 0.1006083E+01 ( 270377eV)0 0.9993035E+00 ( 27.193eV)0 0.9766214E+00 ( 26.575eV)0 0.9478734E+00 ( 25.793eV)0 0.9372012E+00 ( 25.503eV)0 0.8939194E+00 ( 240325eV)0 0.8896324E+00 ( 240208eV)0 0.8526482E+00 ( 23.202eV)0 0.8337353E+00 ( 220687eV)0 0.7974764E+00 ( 21.701eV)0 0.7718663E+00 ( 21.004eV)0 0.7520704E+00 ( 20.465eV)0 0.7503509E+00 ( 20.418eV)0 0.4461961E+00 ( 12.142eV)0 0.3613338E+00 ( 9.832eV)0 0.3338207E+00 ( 90084eV)0 0.3181845E+00 ( 8.658eV)0 0.3012694E+00 ( 8.198eV)0 0.2769039E+00 ( 7.535eV)0 0.2744784E+00 ( 7.469eV)0 0.2320661E+00 ( 6.315eV)0 0.1853658E+00 ( 5.044eV)0 0.1807289E+00 ( 4.918eV)0 0.1337667E+00 ( 3.640eV)0 0.7453529E-01 ( 20028eV)0 -0.8975392E-02 ( -0.244eV)0 -0.7321628E-01 ( -1.992eV)0 -01300687E+00 ( -3.539eV)0 -02206506E+00 ( -6.004eV)0 oBrillou i zont porin: 170 pathlength= 26.418342 k =< 0363 0363 0.91> . 0 =< 0342 0342 0.86> 0 orbistase di2ies:0 0.1439742E+01 ( 39.178eV)0 0.1392919E+01 ( 37.904eV)0 0.1378761E+01 ( 370518eV)0 0.1336006E+01 ( 36.355eV)0 0.1336006E+01 ( 36.355eV)0 0.1293251E+01 ( 350191eV)0 0.1264571E+01 ( 34.411eV)0 0.1264570E+01 ( 34.411eV)0 0.1262990E+01 ( 34.368eV)0 0.1151920E+01 ( 31.346eV)0 0.1.52285E+01 ( 28.634eV)0 0.1029552E+01 ( 28.016eV)0 0.1.22091E+01 ( 270813eV)0 0.1011493E+01 ( 270524eV)0 0.1011493E+01 ( 270524eV)0 0.9605216E+00 ( 26.137eV)0 0.9605210E+00 ( 26.137eV)0 0.9588302E+00 ( 26.091eV)0 0.8703717E+00 ( 23.684eV)0 0.8703711E+00 ( 23.684eV)0 0.8659709E+00 ( 23.564eV)0 0.8292500E+00 ( 22.565eV)0 0.8025268E+00 ( 21.838eV)0 0.8022631E+00 ( 21.831eV)0 0.8022631E+00 ( 21.831eV)0 0.7562316E+00 ( 20.578eV)0 0.4393179E+00 ( 11.955eV)0 0.3432197E+00 ( 9.340eV)0 0.3432196E+00 ( 9.340eV)0 0.3401788E+00 ( 9.257eV)0 0.3332149E+00 ( 9.067eV)0 0.2550171E+00 ( 6.939eV)0 0.2550168E+00 ( 6.939eV)0 0.2399854E+00 ( 60530eV)0 0.1933542E+00 ( 5.261eV)0 0.1551965E+00 ( 4.223eV)0 0.1551965E+00 ( 4.223eV)0 0.84 1950E-01 ( 20291eV)0 -03476769E-01 ( -0.946eV)0 -01119173E+00 ( -3.045eV)0 -01119175E+00 ( -3.045eV)0 -02011716E+00 ( -5.474eV)0 oBrillou i zont porin: 171 pathlength= 26.503872 k =< 0455 0363 0.91> . 0 =< 0428 0342 0.86> 0 orbistase di2ies:0 0.1465388E+01 ( 39.876eV)0 0.1448937E+01 ( 39.428eV)0 0.1350019E+01 ( 36.736eV)0 0.1339230E+01 ( 36.443eV)0 0.1304782E+01 ( 35.505eV)0 0.1290953E+01 ( 35.129eV)0 0.1278939E+01 ( 34.802eV)0 0.1272698E+01 ( 34.632eV)0 0.1216176E+01 ( 33.094eV)0 0.1169592E+01 ( 31.826eV)0 0.1.58975E+01 ( 28.816eV)0 0.1.30718E+01 ( 28.047eV)0 0.1018345E+01 ( 27.7 1eV)0 0.1007866E+01 ( 270426eV)0 0.9949209E+00 ( 270.73eV)0 0.9937910E+00 ( 270043eV)0 0.9527844E+00 ( 25.927eV)0 0.9174693E+00 ( 240966eV)0 0.9044945E+00 ( 24.613eV)0 0.8647620E+00 ( 23.532eV)0 0.8493181E+00 ( 23.1 1eV)0 0.8345679E+00 ( 22.710eV)0 0.8181616E+00 ( 22.263eV)0 0.8104978E+00 ( 220055eV)0 0.8073638E+00 ( 21.970eV)0 0.7808880E+00 ( 21.249eV)0 0.4179401E+00 ( 11.373eV)0 0.3842955E+00 ( 10.457eV)0 0.3499677E+00 ( 9.523eV)0 0.3496866E+00 ( 9.516eV)0 0.3052664E+00 ( 8.307eV)0 0.2790339E+00 ( 7.593eV)0 0.2323021E+00 ( 6.321eV)0 0.2111478E+00 ( 5.746eV)0 0.2082004E+00 ( 5.665eV)0 0.1798451E+00 ( 4.894eV)0 0.1270563E+00 ( 3.457eV)0 0.1.27755E+00 ( 20797eV)0 -0.6294570E-01 ( -1.713eV)0 -0.8926014E-01 ( -2.429eV)0 -01465035E+00 ( -3.987eV)0 -01763739E+00 ( -4.799eV)0 oBrillou i zont porin: 172 pathlength= 26.589403 k =< 0545 0363 0.91> . 0 =< 0513 0342 0.86> 0 orbistase di2ies:0 0.1465387E+01 ( 39.876eV)0 0.1451798E+01 ( 39.506eV)0 0.1416665E+01 ( 38.550eV)0 0.1350019E+01 ( 36.736eV)0 0.1304781E+01 ( 350505eV)0 0.1290953E+01 ( 35.129eV)0 0.1278939E+01 ( 34.802eV)0 0.1272698E+01 ( 34.632eV)0 0.1216176E+01 ( 33.094eV)0 0.1169592E+01 ( 31.826eV)0 0.1.58976E+01 ( 28.816eV)0 0.1.30718E+01 ( 28.047eV)0 0.1018344E+01 ( 27.7 1eV)0 0.1007866E+01 ( 270426eV)0 0.9949211E+00 ( 270.73eV)0 0.9937910E+00 ( 270043eV)0 0.9527850E+00 ( 25.927eV)0 0.9174693E+00 ( 240966eV)0 0.9044944E+00 ( 240613eV)0 0.8647619E+00 ( 23.532eV)0 0.8493174E+00 ( 23.1 1eV)0 0.8345679E+00 ( 22.710eV)0 0.8181614E+00 ( 22.263eV)0 0.8104979E+00 ( 22.055eV)0 0.8073636E+00 ( 21.970eV)0 0.7808878E+00 ( 21.249eV)0 0.4179402E+00 ( 11.373eV)0 0.3842953E+00 ( 10.457eV)0 0.3499677E+00 ( 9.523eV)0 0.3496866E+00 ( 9.516eV)0 0.3052663E+00 ( 8.307eV)0 0.2790340E+00 ( 7.593eV)0 0.2323021E+00 ( 6.321eV)0 0.2111476E+00 ( 50746eV)0 0.2082004E+00 ( 5.665eV)0 0.1798451E+00 ( 4.894eV)0 0.1270562E+00 ( 3.457eV)0 0.1.27754E+00 ( 20797eV)0 -0.6294587E-01 ( -1.713eV)0 -0.8926035E-01 ( -2.429eV)0 -01465037E+00 ( -3.987eV)0 -01763741E+00 ( -4.799eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 173 == 0 = OoptimisingBrillou i Zont Porin: 174 == 0 = OoptimisingBrillou i Zont Porin: 175 == 0 = OoptimisingBrillou i Zont Porin: 176 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0106811E-03 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0950186E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0103257E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0964214E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 173 pathlength= 26.674934 k =< 0636 0363 0.91> . 0 =< 0599 0342 0.86> 0 orbistase di2ies:0 0.1494128E+01 ( 40.658eV)0 0.1392920E+01 ( 37.904eV)0 0.1378761E+01 ( 370518eV)0 0.1336006E+01 ( 36.355eV)0 0.1336006E+01 ( 36.355eV)0 0.1293251E+01 ( 350191eV)0 0.1264571E+01 ( 34.411eV)0 0.1264571E+01 ( 34.411eV)0 0.1262989E+01 ( 34.368eV)0 0.1151920E+01 ( 31.346eV)0 0.1.52285E+01 ( 28.634eV)0 0.1029552E+01 ( 28.016eV)0 0.1.22091E+01 ( 270813eV)0 0.1011493E+01 ( 270524eV)0 0.1011493E+01 ( 270524eV)0 0.9605217E+00 ( 26.137eV)0 0.9605215E+00 ( 26.137eV)0 0.9588302E+00 ( 26.091eV)0 0.8703712E+00 ( 23.684eV)0 0.8703709E+00 ( 23.684eV)0 0.8659708E+00 ( 23.564eV)0 0.8292494E+00 ( 22.565eV)0 0.8025274E+00 ( 21.838eV)0 0.8022633E+00 ( 21.831eV)0 0.8022630E+00 ( 21.831eV)0 0.7562319E+00 ( 20.578eV)0 0.4393179E+00 ( 11.955eV)0 0.3432195E+00 ( 9.340eV)0 0.3432195E+00 ( 9.340eV)0 0.3401789E+00 ( 9.257eV)0 0.3332148E+00 ( 9.067eV)0 0.2550170E+00 ( 6.939eV)0 0.2550169E+00 ( 6.939eV)0 0.2399854E+00 ( 60530eV)0 0.1933536E+00 ( 50261eV)0 0.1551969E+00 ( 4.223eV)0 0.1551967E+00 ( 4.223eV)0 0.84 1976E-01 ( 20291eV)0 -03476754E-01 ( -0.946eV)0 -01119174E+00 ( -3.045eV)0 -01119176E+00 ( -3.045eV)0 -02011716E+00 ( -5.474eV)0 oBrillou i zont porin: 174 pathlength= 26.760464 k =< 0727 0363 0.91> . 0 =< 0684 0342 0.86> 0 orbistase di2ies:0 0.1537947E+01 ( 41.850eV)0 0.1537239E+01 ( 41.831eV)0 0.1403591E+01 ( 38.194eV)0 0.1358624E+01 ( 36.970eV)0 0.1332531E+01 ( 36.260eV)0 0.1302890E+01 ( 350454eV)0 0.1293634E+01 ( 350202eV)0 0.1267699E+01 ( 34.496eV)0 0.1248270E+01 ( 33.967eV)0 0.1170428E+01 ( 31.849eV)0 0.1052148E+01 ( 28.631eV)0 0.1051614E+01 ( 28.616eV)0 0.1.20119E+01 ( 27.759eV)0 0.1006083E+01 ( 270377eV)0 0.9993036E+00 ( 27.193eV)0 0.9766221E+00 ( 26.575eV)0 0.9478735E+00 ( 25.793eV)0 0.9372003E+00 ( 250503eV)0 0.8939178E+00 ( 24.325eV)0 0.8896319E+00 ( 240208eV)0 0.8526460E+00 ( 23.202eV)0 0.8337374E+00 ( 22.687eV)0 0.7974768E+00 ( 21.701eV)0 0.7718661E+00 ( 21.004eV)0 0.7520704E+00 ( 20.465eV)0 0.7503509E+00 ( 20.418eV)0 0.4461964E+00 ( 12.142eV)0 0.3613338E+00 ( 9.832eV)0 0.3338204E+00 ( 9.084eV)0 0.3181845E+00 ( 8.658eV)0 0.3012693E+00 ( 8.198eV)0 0.2769039E+00 ( 7.535eV)0 0.2744784E+00 ( 7.469eV)0 0.2320663E+00 ( 6.315eV)0 0.1853662E+00 ( 5.044eV)0 0.1807281E+00 ( 4.918eV)0 0.1337669E+00 ( 3.640eV)0 0.7453562E-01 ( 20028eV)0 -0.8974716E-02 ( -0.244eV)0 -0.7321620E-01 ( -1.992eV)0 -01300685E+00 ( -3.539eV)0 -02206505E+00 ( -6.004eV)0 oBrillou i zont porin: 175 pathlength= 26.845995 k =< 0818 0363 0.91> . 0 =< 0770 0342 0.86> 0 orbistase di2ies:0 0.1591701E+01 ( 43.313eV)0 0.1514396E+01 ( 41.209eV)0 0.1389393E+01 ( 37.808eV)0 0.1366799E+01 ( 37.193eV)0 0.1342560E+01 ( 36.533eV)0 0.1312522E+01 ( 35.716eV)0 0.1294169E+01 ( 35.216eV)0 0.1263368E+01 ( 34.378eV)0 0.1242678E+01 ( 33.815eV)0 0.1208952E+01 ( 32.898eV)0 0.1072765E+01 ( 290192eV)0 0.1062171E+01 ( 28.903eV)0 0.1003974E+01 ( 27.320eV)0 0.1000480E+01 ( 270225eV)0 0.9904231E+00 ( 26.951eV)0 0.9722053E+00 ( 26.455eV)0 0.9622240E+00 ( 26.184eV)0 0.9388228E+00 ( 25.547eV)0 0.8916455E+00 ( 24.263eV)0 0.8601138E+00 ( 23.405eV)0 0.8521370E+00 ( 23.188eV)0 0.8435843E+00 ( 220955eV)0 0.7938716E+00 ( 21.603eV)0 0.7633656E+00 ( 20.772eV)0 0.7353096E+00 ( 20.009eV)0 0.7 10880E+00 ( 19.350eV)0 0.4399522E+00 ( 11.972eV)0 0.3860461E+00 ( 10.505eV)0 0.3235937E+00 ( 8.806eV)0 0.3104109E+00 ( 8.447eV)0 0.2949701E+00 ( 8.027eV)0 0.2860123E+00 ( 7.783eV)0 0.2677961E+00 ( 7.287eV)0 0.2151200E+00 ( 50854eV)0 0.2074282E+00 ( 5.644eV)0 0.1760349E+00 ( 4.790eV)0 0.1136907E+00 ( 3.094eV)0 0.7833789E-01 ( 20132eV)0 0.6794352E-02 ( 0185eV)0 -0.3144041E-01 ( -0.856eV)0 -01432523E+00 ( -3.898eV)0 -0.2346603E+00 ( -6.385eV)0 oBrillou i zont porin: 176 pathlength= 26.931526 k =< 0909 0363 0.91> . 0 =< 0855 0342 0.86> 0 orbistase di2ies:0 0.1580068E+01 ( 42.996eV)0 0.1580068E+01 ( 42.996eV)0 0.1361858E+01 ( 37.058eV)0 0.1361857E+01 ( 37.058eV)0 0.1357991E+01 ( 36.953eV)0 0.1304414E+01 ( 350495eV)0 0.1294508E+01 ( 35.226eV)0 0.1254264E+01 ( 34.131eV)0 0.1254264E+01 ( 34.131eV)0 0.1253258E+01 ( 34.103eV)0 0.1064054E+01 ( 28.955eV)0 0.1064053E+01 ( 28.955eV)0 0.1003557E+01 ( 27.308eV)0 0.1002366E+01 ( 270276eV)0 0.9939912E+00 ( 270.48eV)0 0.9939912E+00 ( 270.48eV)0 0.9835143E+00 ( 26.763eV)0 0.8852434E+00 ( 240089eV)0 0.8852433E+00 ( 240089eV)0 0.8539978E+00 ( 23.239eV)0 0.8530837E+00 ( 23.214eV)0 0.8315203E+00 ( 220627eV)0 0.7916994E+00 ( 21.543eV)0 0.7916993E+00 ( 21.543eV)0 0.7079447E+00 ( 19.264eV)0 0.6844568E+00 ( 18.625eV)0 0.4289674E+00 ( 11.673eV)0 0.3975810E+00 ( 1 0819eV)0 0.3456240E+00 ( 9.405eV)0 0.3154134E+00 ( 8.583eV)0 0.3046575E+00 ( 8.290eV)0 0.2493917E+00 ( 6.786eV)0 0.2493915E+00 ( 6.786eV)0 0.2400733E+00 ( 6.533eV)0 0.1837727E+00 ( 50001eV)0 0.1837726E+00 ( 50001eV)0 0.9035102E-01 ( 20459eV)0 0.9035085E-01 ( 20459eV)0 0.1116028E-01 ( 0.304eV)0 0.1116019E-01 ( 0.304eV)0 -0.1512512E+00 ( -4.116eV)0 -02431056E+00 ( -6.615eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 177 == 0 = OoptimisingBrillou i Zont Porin: 178 == 0 = OoptimisingBrillou i Zont Porin: 179 == 0 = OoptimisingBrillou i Zont Porin: 180 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0193400E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0 19268E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0192546E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0200229E-03 ( -04 1998E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred Warnsin: Lagrange Multiplier tolerance too high: 4.741232872813097E-002 +Try ussinga smaller time stmp0 +Gram-Schmidt besing/peforred, spsi: 1 - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 177 pathlength= 27.791098 k =< 0.00 0455 0.91> . 0 =< 0.00 0428 0.86> 0 orbistase di2ies:0 0.1588116E+01 ( 43.215eV)0 0.1549304E+01 ( 42.159eV)0 0.1345323E+01 ( 360608eV)0 0.1344667E+01 ( 36.591eV)0 0.1340528E+01 ( 36.478eV)0 0.1320695E+01 ( 350938eV)0 0.1275748E+01 ( 34.715eV)0 0.1262888E+01 ( 34.365eV)0 0.1257424E+01 ( 34.217eV)0 0.1255256E+01 ( 34.158eV)0 0.1016965E+01 ( 27.673eV)0 0.9932564E+00 ( 270028eV)0 0.9789492E+00 ( 26.639eV)0 0.9637635E+00 ( 26.226eV)0 0.9588675E+00 ( 26.092eV)0 0.9538139E+00 ( 25.955eV)0 0.9264253E+00 ( 25.210eV)0 0.9260781E+00 ( 250200eV)0 0.9108118E+00 ( 24.785eV)0 0.9037129E+00 ( 240591eV)0 0.8837261E+00 ( 240048eV)0 0.8822894E+00 ( 240009eV)0 0.8713816E+00 ( 23.712eV)0 0.8464560E+00 ( 23.033eV)0 0.6884207E+00 ( 18.733eV)0 0.6805574E+00 ( 18.519eV)0 0.3877499E+00 ( 10.551eV)0 0.3550288E+00 ( 9.661eV)0 0.3480892E+00 ( 9.472eV)0 0.3346202E+00 ( 9.106eV)0 0.3270497E+00 ( 8.900eV)0 0.2961267E+00 ( 8.058eV)0 0.2294284E+00 ( 60243eV)0 0.2213596E+00 ( 6.024eV)0 0.1798489E+00 ( 4.894eV)0 0.1701098E+00 ( 4.629eV)0 0.9096269E-01 ( 20475eV)0 0.8021073E-01 ( 20183eV)0 0.3710233E-01 ( 10010eV)0 0.2563032E-01 ( 0.697eV)0 -0.1898159E+00 ( -5.165eV)0 -02205492E+00 ( -6.001eV)0 oBrillou i zont porin: 178 pathlength= 27.876629 k =< 0.91 0455 0.91> . 0 =< 0.86 0428 0.86> 0 orbistase di2ies:0 0.1576773E+01 ( 42.907eV)0 0.1536328E+01 ( 41.806eV)0 0.1356559E+01 ( 36.914eV)0 0.1356559E+01 ( 36.914eV)0 0.1340777E+01 ( 36.485eV)0 0.1318620E+01 ( 350882eV)0 0.1280554E+01 ( 34.846eV)0 0.1259994E+01 ( 34.286eV)0 0.1238623E+01 ( 33.705eV)0 0.1238622E+01 ( 33.705eV)0 0.1019495E+01 ( 27.742eV)0 0.1019495E+01 ( 27.742eV)0 0.9713823E+00 ( 26.433eV)0 0.9713821E+00 ( 26.433eV)0 0.9538763E+00 ( 25.957eV)0 0.9537522E+00 ( 25.953eV)0 0.9340367E+00 ( 25.417eV)0 0.9121098E+00 ( 24.820eV)0 0.9121098E+00 ( 24.820eV)0 0.9038740E+00 ( 240596eV)0 0.9028756E+00 ( 240569eV)0 0.8806006E+00 ( 23.963eV)0 0.8457719E+00 ( 23.015eV)0 0.8457719E+00 ( 23.015eV)0 0.6984469E+00 ( 19.006eV)0 0.6902990E+00 ( 18.784eV)0 0.3886247E+00 ( 10.575eV)0 0.3665037E+00 ( 9.973eV)0 0.3451657E+00 ( 9.393eV)0 0.3388165E+00 ( 9.220eV)0 0.3110635E+00 ( 8.465eV)0 0.2770498E+00 ( 70539eV)0 0.2391827E+00 ( 6.509eV)0 0.2391826E+00 ( 6.509eV)0 0.1795991E+00 ( 4.887eV)0 0.1795990E+00 ( 4.887eV)0 0.8495750E-01 ( 20312eV)0 0.8495748E-01 ( 20312eV)0 0.2031561E-01 ( 0.553eV)0 0.2031549E-01 ( 0.553eV)0 -0.1870706E+00 ( -5.090eV)0 -02177616E+00 ( -5.926eV)0 oBrillou i zont porin: 179 pathlength= 27.962159 k =< 0182 0455 0.91> . 0 =< 0171 0428 0.86> 0 orbistase di2ies:0 0.1539127E+01 ( 41.882eV)0 0.1525560E+01 ( 41.513eV)0 0.1376736E+01 ( 37.463eV)0 0.1369585E+01 ( 370269eV)0 0.1329306E+01 ( 36.173eV)0 0.1312713E+01 ( 35.721eV)0 0.1291216E+01 ( 350136eV)0 0.1270504E+01 ( 34.572eV)0 0.1206770E+01 ( 32.838eV)0 0.1194950E+01 ( 32.517eV)0 0.1049104E+01 ( 28.548eV)0 0.1025601E+01 ( 270908eV)0 0.1006085E+01 ( 27.377eV)0 0.9766937E+00 ( 26.577eV)0 0.9561103E+00 ( 26.017eV)0 0.9541582E+00 ( 25.964eV)0 0.9287801E+00 ( 250274eV)0 0.9220333E+00 ( 25.090eV)0 0.9047745E+00 ( 24.620eV)0 0.9024659E+00 ( 240558eV)0 0.8863746E+00 ( 240120eV)0 0.8839713E+00 ( 240054eV)0 0.8423600E+00 ( 220922eV)0 0.8128476E+00 ( 220119eV)0 0.7262033E+00 ( 19.761eV)0 0.7177790E+00 ( 19.532eV)0 0.4030948E+00 ( 10.969eV)0 0.3614942E+00 ( 9.837eV)0 0.3552207E+00 ( 90666eV)0 0.3258249E+00 ( 8.866eV)0 0.2768877E+00 ( 7.535eV)0 0.2759977E+00 ( 7.510eV)0 0.2681439E+00 ( 7.297eV)0 0.2455525E+00 ( 6.682eV)0 0.1964397E+00 ( 50345eV)0 0.1844089E+00 ( 50018eV)0 0.9471450E-01 ( 20577eV)0 0.8058156E-01 ( 20193eV)0 0.9249633E-03 ( 0.025eV)0 -01420695E-01 ( -0.387eV)0 -01788675E+00 ( -4.867eV)0 -02094143E+00 ( -5.698eV)0 oBrillou i zont porin: 180 pathlength= 28.047690 k =< 0273 0455 0.91> . 0 =< 0257 0428 0.86> 0 orbistase di2ies:0 0.1485811E+01 ( 40.431eV)0 0.1435905E+01 ( 390.73eV)0 0.1378138E+01 ( 370501eV)0 0.1365497E+01 ( 37.157eV)0 0.1312629E+01 ( 35.719eV)0 0.1303477E+01 ( 35.470eV)0 0.1297420E+01 ( 35.305eV)0 0.1276791E+01 ( 34.744eV)0 0.1195964E+01 ( 320544eV)0 0.1161952E+01 ( 31.619eV)0 0.1052314E+01 ( 28.635eV)0 0.1043296E+01 ( 28.390eV)0 0.1026024E+01 ( 27.920eV)0 0.9889733E+00 ( 26.912eV)0 0.9873178E+00 ( 26.866eV)0 0.9589523E+00 ( 26.095eV)0 0.9433648E+00 ( 25.670eV)0 0.9225171E+00 ( 25.103eV)0 0.9017825E+00 ( 240539eV)0 0.8876560E+00 ( 24.155eV)0 0.8699921E+00 ( 23.674eV)0 0.8587045E+00 ( 23.367eV)0 0.8319400E+00 ( 220638eV)0 0.7898658E+00 ( 21.494eV)0 0.7660954E+00 ( 20.847eV)0 0.7587833E+00 ( 2-0648eV)0 0.4153718E+00 ( 11.303eV)0 0.3759010E+00 ( 1 0229eV)0 0.3318552E+00 ( 9.030eV)0 0.3156838E+00 ( 8.590eV)0 0.3084491E+00 ( 8.393eV)0 0.3038793E+00 ( 8.269eV)0 0.2418425E+00 ( 6.581eV)0 0.2134260E+00 ( 50808eV)0 0.2122276E+00 ( 50775eV)0 0.1953010E+00 ( 50314eV)0 0.1085881E+00 ( 20955eV)0 0.8748273E-01 ( 20381eV)0 -02961198E-01 ( -0.806eV)0 -05240274E-01 ( -1.426eV)0 -01652877E+00 ( -4.498eV)0 -0.1955746E+00 ( -50322eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 181 == 0 = OoptimisingBrillou i Zont Porin: 182 == 0 = OoptimisingBrillou i Zont Porin: 183 == 0 = OoptimisingBrillou i Zont Porin: 184 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0781537E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0816389E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0872244E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 01.5903E-03 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 181 pathlength= 28.133221 k =< 0363 0455 0.91> . 0 =< 0342 0428 0.86> 0 orbistase di2ies:0 0.1465388E+01 ( 39.876eV)0 0.1416665E+01 ( 38.550eV)0 0.1350020E+01 ( 36.736eV)0 0.1339230E+01 ( 36.443eV)0 0.1304781E+01 ( 350505eV)0 0.1290953E+01 ( 35.129eV)0 0.1278939E+01 ( 34.802eV)0 0.1272698E+01 ( 34.632eV)0 0.1216176E+01 ( 33.094eV)0 0.1169592E+01 ( 31.826eV)0 0.1.58976E+01 ( 28.816eV)0 0.1.30718E+01 ( 28.047eV)0 0.1018344E+01 ( 27.7 1eV)0 0.1007866E+01 ( 270426eV)0 0.9949210E+00 ( 270073eV)0 0.9937911E+00 ( 270.43eV)0 0.9527850E+00 ( 25.927eV)0 0.9174688E+00 ( 24.966eV)0 0.9044946E+00 ( 240613eV)0 0.8647621E+00 ( 23.532eV)0 0.8493175E+00 ( 23.1 1eV)0 0.8345678E+00 ( 220710eV)0 0.8181616E+00 ( 22.263eV)0 0.8104979E+00 ( 22.055eV)0 0.8073638E+00 ( 21.970eV)0 0.7808881E+00 ( 21.249eV)0 0.4179401E+00 ( 11.373eV)0 0.3842956E+00 ( 10.457eV)0 0.3499676E+00 ( 9.523eV)0 0.3496867E+00 ( 9.516eV)0 0.3052661E+00 ( 8.307eV)0 0.2790337E+00 ( 7.593eV)0 0.2323016E+00 ( 6.321eV)0 0.2111478E+00 ( 5.746eV)0 0.2082008E+00 ( 5.665eV)0 0.1798453E+00 ( 4.894eV)0 0.1270567E+00 ( 3.457eV)0 0.1.27756E+00 ( 20797eV)0 -0.6294566E-01 ( -1.713eV)0 -0.8926013E-01 ( -2.429eV)0 -01465035E+00 ( -3.987eV)0 -01763739E+00 ( -4.799eV)0 oBrillou i zont porin: 182 pathlength= 28.218751 k =< 0455 0455 0.91> . 0 =< 0428 0428 0.86> 0 orbistase di2ies:0 0.1440427E+01 ( 390196eV)0 0.1422316E+01 ( 38.703eV)0 0.1315903E+01 ( 350808eV)0 0.1301938E+01 ( 35.428eV)0 0.1301938E+01 ( 35.428eV)0 0.1275962E+01 ( 34.721eV)0 0.1271962E+01 ( 34.612eV)0 0.1245886E+01 ( 33.903eV)0 0.1245886E+01 ( 33.903eV)0 0.1206360E+01 ( 32.827eV)0 0.1.56469E+01 ( 28.748eV)0 0.1035811E+01 ( 28.186eV)0 0.1.33872E+01 ( 28.133eV)0 0.1.33872E+01 ( 28.133eV)0 0.9763151E+00 ( 26.567eV)0 0.9587718E+00 ( 26.090eV)0 0.9587716E+00 ( 26.090eV)0 0.9206050E+00 ( 25.051eV)0 0.8999656E+00 ( 240490eV)0 0.8609492E+00 ( 23.428eV)0 0.8609492E+00 ( 23.428eV)0 0.8468939E+00 ( 23.045eV)0 0.8168965E+00 ( 22.229eV)0 0.8115871E+00 ( 22.085eV)0 0.8115869E+00 ( 22.085eV)0 0.7884877E+00 ( 21.456eV)0 0.4079397E+00 ( 11.101eV)0 0.3844843E+00 ( 10.462eV)0 0.3844843E+00 ( 10.462eV)0 0.3735451E+00 ( 10.165eV)0 0.2787615E+00 ( 7.586eV)0 0.2541317E+00 ( 6.915eV)0 0.2541312E+00 ( 6.915eV)0 0.2310531E+00 ( 60287eV)0 0.1772978E+00 ( 4.825eV)0 0.1500567E+00 ( 4..83eV)0 0.1500562E+00 ( 4..83eV)0 0.1240343E+00 ( 3.375eV)0 -0.9463614E-01 ( -2.575eV)0 -0.1227801E+00 ( -3.341eV)0 -0.1227802E+00 ( -3.341eV)0 -0.1520043E+00 ( -4.136eV)0 oBrillou i zont porin: 183 pathlength= 28.304282 k =< 0545 0455 0.91> . 0 =< 0513 0428 0.86> 0 orbistase di2ies:0 0.1440427E+01 ( 390196eV)0 0.1439689E+01 ( 390176eV)0 0.1315904E+01 ( 350808eV)0 0.1301938E+01 ( 35.428eV)0 0.1301938E+01 ( 35.428eV)0 0.1275952E+01 ( 34.721eV)0 0.1271973E+01 ( 34.612eV)0 0.1245887E+01 ( 33.903eV)0 0.1245886E+01 ( 33.903eV)0 0.1206360E+01 ( 32.827eV)0 0.1.56469E+01 ( 28.748eV)0 0.1035811E+01 ( 28.186eV)0 0.1.33872E+01 ( 28.133eV)0 0.1.33872E+01 ( 28.133eV)0 0.9763152E+00 ( 26.567eV)0 0.9587714E+00 ( 26.090eV)0 0.9587714E+00 ( 26.090eV)0 0.9206049E+00 ( 25.051eV)0 0.8999654E+00 ( 240489eV)0 0.8609490E+00 ( 23.428eV)0 0.8609490E+00 ( 23.428eV)0 0.8468942E+00 ( 23.045eV)0 0.8168963E+00 ( 220229eV)0 0.8115869E+00 ( 22.085eV)0 0.8115869E+00 ( 22.085eV)0 0.7884877E+00 ( 21.456eV)0 0.4079399E+00 ( 11.101eV)0 0.3844841E+00 ( 10.462eV)0 0.3844841E+00 ( 10.462eV)0 0.3735451E+00 ( 10.165eV)0 0.2787616E+00 ( 7.586eV)0 0.2541319E+00 ( 6.915eV)0 0.2541318E+00 ( 6.915eV)0 0.2310531E+00 ( 60287eV)0 0.1772975E+00 ( 4.825eV)0 0.1500562E+00 ( 4..83eV)0 0.1500562E+00 ( 4..83eV)0 0.1240341E+00 ( 3.375eV)0 -0.9463627E-01 ( -2.575eV)0 -0.1227806E+00 ( -3.341eV)0 -0.1227806E+00 ( -3.341eV)0 -0.1520045E+00 ( -4.136eV)0 oBrillou i zont porin: 184 pathlength= 28.389813 k =< 0636 0455 0.91> . 0 =< 0599 0428 0.86> 0 orbistase di2ies:0 0.1465388E+01 ( 39.876eV)0 0.1448937E+01 ( 39.428eV)0 0.1350020E+01 ( 36.736eV)0 0.1339230E+01 ( 36.443eV)0 0.1304781E+01 ( 350505eV)0 0.1290953E+01 ( 35.129eV)0 0.1278939E+01 ( 34.802eV)0 0.1272698E+01 ( 34.632eV)0 0.1216176E+01 ( 33.094eV)0 0.1169592E+01 ( 31.826eV)0 0.1.58976E+01 ( 28.816eV)0 0.1.30718E+01 ( 28.047eV)0 0.1018344E+01 ( 27.7 1eV)0 0.1007866E+01 ( 270426eV)0 0.9949211E+00 ( 270.73eV)0 0.9937910E+00 ( 270043eV)0 0.9527849E+00 ( 25.927eV)0 0.9174693E+00 ( 240966eV)0 0.9044944E+00 ( 240613eV)0 0.8647619E+00 ( 23.532eV)0 0.8493174E+00 ( 23.1 1eV)0 0.8345678E+00 ( 220710eV)0 0.8181614E+00 ( 22.263eV)0 0.8104978E+00 ( 220055eV)0 0.8073636E+00 ( 21.970eV)0 0.7808878E+00 ( 21.249eV)0 0.4179402E+00 ( 11.373eV)0 0.3842953E+00 ( 10.457eV)0 0.3499677E+00 ( 9.523eV)0 0.3496866E+00 ( 9.516eV)0 0.3052663E+00 ( 8.307eV)0 0.2790340E+00 ( 7.593eV)0 0.2323020E+00 ( 6.321eV)0 0.2111476E+00 ( 50746eV)0 0.2082004E+00 ( 5.665eV)0 0.1798450E+00 ( 4.894eV)0 0.1270562E+00 ( 3.457eV)0 0.1.27754E+00 ( 20797eV)0 -0.6294588E-01 ( -1.713eV)0 -0.8926037E-01 ( -2.429eV)0 -01465037E+00 ( -3.987eV)0 -01763741E+00 ( -4.799eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 185 == 0 = OoptimisingBrillou i Zont Porin: 186 == 0 = OoptimisingBrillou i Zont Porin: 187 == 0 = OoptimisingBrillou i Zont Porin: 188 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0107369E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 01.8361E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0106115E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0199452E-03 ( -04 1998E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred Warnsin: Lagrange Multiplier tolerance too high: 0.215366594329426 +Try ussinga smaller time stmp0 +Gram-Schmidt besing/peforred, spsi: 1 - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 185 pathlength= 28.475343 k =< 0727 0455 0.91> . 0 =< 0684 0428 0.86> 0 orbistase di2ies:0 0.1502215E+01 ( 4 0878eV)0 0.1435905E+01 ( 390.73eV)0 0.1378139E+01 ( 37.501eV)0 0.1365498E+01 ( 370157eV)0 0.1312629E+01 ( 35.719eV)0 0.1303477E+01 ( 35.470eV)0 0.1297418E+01 ( 35.305eV)0 0.1276792E+01 ( 34.744eV)0 0.1195964E+01 ( 320544eV)0 0.1161952E+01 ( 31.619eV)0 0.1052314E+01 ( 28.635eV)0 0.1043296E+01 ( 28.390eV)0 0.1026024E+01 ( 27.920eV)0 0.9889734E+00 ( 26.912eV)0 0.9873177E+00 ( 26.866eV)0 0.9589523E+00 ( 26.095eV)0 0.9433648E+00 ( 25.670eV)0 0.9225171E+00 ( 25.103eV)0 0.9017825E+00 ( 240539eV)0 0.8876559E+00 ( 240155eV)0 0.8699919E+00 ( 23.674eV)0 0.8587046E+00 ( 23.367eV)0 0.8319399E+00 ( 220638eV)0 0.7898658E+00 ( 21.494eV)0 0.7660954E+00 ( 20.847eV)0 0.7587832E+00 ( 20.648eV)0 0.4153719E+00 ( 11.303eV)0 0.3759008E+00 ( 1 0229eV)0 0.3318551E+00 ( 9.030eV)0 0.3156840E+00 ( 8.590eV)0 0.3084490E+00 ( 8.393eV)0 0.3038793E+00 ( 8.269eV)0 0.2418425E+00 ( 6.581eV)0 0.2134260E+00 ( 50808eV)0 0.2122277E+00 ( 50775eV)0 0.1953009E+00 ( 50314eV)0 0.1085882E+00 ( 20955eV)0 0.8748263E-01 ( 20381eV)0 -02961194E-01 ( -0.806eV)0 -05240276E-01 ( -1.426eV)0 -01652877E+00 ( -4.498eV)0 -0.1955746E+00 ( -50322eV)0 oBrillou i zont porin: 186 pathlength= 28.560874 k =< 0818 0455 0.91> . 0 =< 0770 0428 0.86> 0 orbistase di2ies:0 0.1544653E+01 ( 420032eV)0 0.1539127E+01 ( 41.882eV)0 0.1376735E+01 ( 370463eV)0 0.1369585E+01 ( 370269eV)0 0.1329306E+01 ( 36.173eV)0 0.1312712E+01 ( 35.721eV)0 0.1291216E+01 ( 350136eV)0 0.1270496E+01 ( 34.572eV)0 0.1206769E+01 ( 32.838eV)0 0.1194950E+01 ( 32.516eV)0 0.1.49104E+01 ( 28.548eV)0 0.1025601E+01 ( 270908eV)0 0.1006085E+01 ( 27.377eV)0 0.9766937E+00 ( 26.577eV)0 0.9561087E+00 ( 26.017eV)0 0.9541582E+00 ( 25.964eV)0 0.9287801E+00 ( 250274eV)0 0.9220333E+00 ( 25.090eV)0 0.9047745E+00 ( 24.620eV)0 0.9024661E+00 ( 240558eV)0 0.8863747E+00 ( 240120eV)0 0.8839721E+00 ( 240054eV)0 0.8423602E+00 ( 220922eV)0 0.8128479E+00 ( 220119eV)0 0.7262034E+00 ( 19.761eV)0 0.7177790E+00 ( 19.532eV)0 0.4030951E+00 ( 10.969eV)0 0.3614943E+00 ( 9.837eV)0 0.3552207E+00 ( 90666eV)0 0.3258249E+00 ( 8.866eV)0 0.2768878E+00 ( 70535eV)0 0.2759979E+00 ( 7.510eV)0 0.2681433E+00 ( 7.297eV)0 0.2455528E+00 ( 6.682eV)0 0.1964404E+00 ( 5.345eV)0 0.1844090E+00 ( 50018eV)0 0.9471449E-01 ( 20577eV)0 0.8058124E-01 ( 20193eV)0 0.9254811E-03 ( 0.025eV)0 -01420667E-01 ( -0.387eV)0 -01788673E+00 ( -4.867eV)0 -02094142E+00 ( -5.698eV)0 oBrillou i zont porin: 187 pathlength= 28.646405 k =< 0909 0455 0.91> . 0 =< 0855 0428 0.86> 0 orbistase di2ies:0 0.1585669E+01 ( 43.149eV)0 0.1576773E+01 ( 42.907eV)0 0.1356560E+01 ( 36.914eV)0 0.1356559E+01 ( 36.914eV)0 0.1340777E+01 ( 36.485eV)0 0.1318620E+01 ( 350882eV)0 0.1280554E+01 ( 34.846eV)0 0.1259994E+01 ( 34.286eV)0 0.1238622E+01 ( 33.705eV)0 0.1238622E+01 ( 33.705eV)0 0.1019495E+01 ( 27.742eV)0 0.1019495E+01 ( 27.742eV)0 0.9713822E+00 ( 26.433eV)0 0.9713821E+00 ( 26.433eV)0 0.9538762E+00 ( 25.956eV)0 0.9537522E+00 ( 25.953eV)0 0.9340398E+00 ( 25.417eV)0 0.9121096E+00 ( 240820eV)0 0.9121096E+00 ( 240820eV)0 0.9038799E+00 ( 240596eV)0 0.9028664E+00 ( 240568eV)0 0.8806005E+00 ( 23.963eV)0 0.8457719E+00 ( 23.015eV)0 0.8457719E+00 ( 23.015eV)0 0.6984469E+00 ( 19.006eV)0 0.6902990E+00 ( 18.784eV)0 0.3886249E+00 ( 10.575eV)0 0.3665051E+00 ( 9.973eV)0 0.3451658E+00 ( 9.393eV)0 0.3388163E+00 ( 9.220eV)0 0.3110618E+00 ( 8.464eV)0 0.2770496E+00 ( 7.539eV)0 0.2391828E+00 ( 6.509eV)0 0.2391826E+00 ( 6.509eV)0 0.1795990E+00 ( 4.887eV)0 0.1795989E+00 ( 4.887eV)0 0.8495749E-01 ( 20312eV)0 0.8495726E-01 ( 20312eV)0 0.2031548E-01 ( 0.553eV)0 0.2031535E-01 ( 0.553eV)0 -0.1870707E+00 ( -5.090eV)0 -02177617E+00 ( -5.926eV)0 oBrillou i zont porin: 188 pathlength= 29.505977 k =< 0.00 0545 0.91> . 0 =< 0.00 0513 0.86> 0 orbistase di2ies:0 0.1597300E+01 ( 43.465eV)0 0.1549304E+01 ( 42.159eV)0 0.1345323E+01 ( 360608eV)0 0.1344667E+01 ( 36.591eV)0 0.1340527E+01 ( 36.478eV)0 0.1320694E+01 ( 350938eV)0 0.1275748E+01 ( 34.715eV)0 0.1262888E+01 ( 34.365eV)0 0.1257424E+01 ( 34.217eV)0 0.1255256E+01 ( 34.158eV)0 0.1016964E+01 ( 27.673eV)0 0.9932563E+00 ( 270028eV)0 0.9789493E+00 ( 26.639eV)0 0.9637635E+00 ( 26.226eV)0 0.9588675E+00 ( 26.092eV)0 0.9538139E+00 ( 25.955eV)0 0.9264255E+00 ( 25.210eV)0 0.9260773E+00 ( 25.200eV)0 0.9108132E+00 ( 24.785eV)0 0.9037134E+00 ( 240591eV)0 0.8837262E+00 ( 24.048eV)0 0.8822894E+00 ( 240009eV)0 0.8713817E+00 ( 23.712eV)0 0.8464561E+00 ( 23.033eV)0 0.6884208E+00 ( 18.733eV)0 0.6805574E+00 ( 18.519eV)0 0.3877501E+00 ( 10.551eV)0 0.3550288E+00 ( 9.661eV)0 0.3480890E+00 ( 9.472eV)0 0.3346201E+00 ( 9.106eV)0 0.3270498E+00 ( 8.900eV)0 0.2961269E+00 ( 8.058eV)0 0.2294285E+00 ( 6.243eV)0 0.2213595E+00 ( 6.024eV)0 0.1798490E+00 ( 4.894eV)0 0.1701097E+00 ( 4.629eV)0 0.9096285E-01 ( 20475eV)0 0.8021058E-01 ( 20183eV)0 0.3710247E-01 ( 10010eV)0 0.2563024E-01 ( 0.697eV)0 -0.1898159E+00 ( -5.165eV)0 -02205492E+00 ( -6.001eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 189 == 0 = OoptimisingBrillou i Zont Porin: 190 == 0 = OoptimisingBrillou i Zont Porin: 191 == 0 = OoptimisingBrillou i Zont Porin: 192 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0198809E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0195663E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0194169E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0766788E-04 ( -04 1999E+02) - error(afnte)= 0.213163E-13 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 189 pathlength= 29.591508 k =< 0.91 0545 0.91> . 0 =< 0.86 0513 0.86> 0 orbistase di2ies:0 0.1585669E+01 ( 43.149eV)0 0.1576772E+01 ( 42.907eV)0 0.1356559E+01 ( 36.914eV)0 0.1356559E+01 ( 36.914eV)0 0.1340777E+01 ( 36.485eV)0 0.1318620E+01 ( 350882eV)0 0.1280554E+01 ( 34.846eV)0 0.1259994E+01 ( 34.286eV)0 0.1238622E+01 ( 33.705eV)0 0.1238622E+01 ( 33.705eV)0 0.1019495E+01 ( 27.742eV)0 0.1019495E+01 ( 27.742eV)0 0.9713817E+00 ( 26.433eV)0 0.9713804E+00 ( 26.433eV)0 0.9538527E+00 ( 25.956eV)0 0.9537758E+00 ( 25.954eV)0 0.9340394E+00 ( 25.417eV)0 0.9121114E+00 ( 240820eV)0 0.9121098E+00 ( 24.820eV)0 0.9038799E+00 ( 240596eV)0 0.9028668E+00 ( 24.568eV)0 0.8806005E+00 ( 23.963eV)0 0.8457724E+00 ( 23.015eV)0 0.8457719E+00 ( 23.015eV)0 0.6984472E+00 ( 19.006eV)0 0.6902990E+00 ( 18.784eV)0 0.3886251E+00 ( 10.575eV)0 0.3665051E+00 ( 9.973eV)0 0.3451652E+00 ( 9.392eV)0 0.3388167E+00 ( 90220eV)0 0.3110617E+00 ( 8.464eV)0 0.2770501E+00 ( 7.539eV)0 0.2391828E+00 ( 6.509eV)0 0.2391825E+00 ( 6.509eV)0 0.1795990E+00 ( 4.887eV)0 0.1795984E+00 ( 4.887eV)0 0.8495833E-01 ( 20312eV)0 0.8495744E-01 ( 20312eV)0 0.2031552E-01 ( 0.553eV)0 0.2031547E-01 ( 0.553eV)0 -0.1870706E+00 ( -5.090eV)0 -02177616E+00 ( -5.926eV)0 oBrillou i zont porin: 190 pathlength= 29.677038 k =< 0182 0545 0.91> . 0 =< 0171 0513 0.86> 0 orbistase di2ies:0 0.1539127E+01 ( 41.882eV)0 0.1525560E+01 ( 41.513eV)0 0.1376736E+01 ( 37.463eV)0 0.1369585E+01 ( 370269eV)0 0.1329306E+01 ( 36.173eV)0 0.1312712E+01 ( 35.721eV)0 0.1291216E+01 ( 350136eV)0 0.1270496E+01 ( 34.572eV)0 0.1206769E+01 ( 32.838eV)0 0.1194950E+01 ( 32.516eV)0 0.1.49104E+01 ( 28.548eV)0 0.1025599E+01 ( 270908eV)0 0.1006086E+01 ( 270377eV)0 0.9766938E+00 ( 26.577eV)0 0.9561092E+00 ( 26.017eV)0 0.9541578E+00 ( 25.964eV)0 0.9287806E+00 ( 25.274eV)0 0.9220332E+00 ( 25.090eV)0 0.9047745E+00 ( 24.620eV)0 0.9024658E+00 ( 24.558eV)0 0.8863740E+00 ( 24.120eV)0 0.8839719E+00 ( 240054eV)0 0.8423610E+00 ( 220922eV)0 0.8128479E+00 ( 220119eV)0 0.7262036E+00 ( 19.761eV)0 0.7177794E+00 ( 19.532eV)0 0.4030950E+00 ( 1 0969eV)0 0.3614942E+00 ( 9.837eV)0 0.3552208E+00 ( 9.666eV)0 0.3258248E+00 ( 8.866eV)0 0.2768876E+00 ( 7.535eV)0 0.2759981E+00 ( 7.510eV)0 0.2681438E+00 ( 70297eV)0 0.2455527E+00 ( 6.682eV)0 0.1964398E+00 ( 5.345eV)0 0.1844089E+00 ( 50018eV)0 0.9471455E-01 ( 20577eV)0 0.8058163E-01 ( 20193eV)0 0.9249789E-03 ( 0.025eV)0 -01420693E-01 ( -0.387eV)0 -01788675E+00 ( -4.867eV)0 -02094143E+00 ( -5.698eV)0 oBrillou i zont porin: 191 pathlength= 29.762569 k =< 0273 0545 0.91> . 0 =< 0257 0513 0.86> 0 orbistase di2ies:0 0.1475166E+01 ( 40.142eV)0 0.1435905E+01 ( 390.73eV)0 0.1378139E+01 ( 37.501eV)0 0.1365497E+01 ( 37.157eV)0 0.1312629E+01 ( 35.719eV)0 0.1303477E+01 ( 35.470eV)0 0.1297420E+01 ( 35.305eV)0 0.1276791E+01 ( 34.744eV)0 0.1195964E+01 ( 320544eV)0 0.1161952E+01 ( 31.619eV)0 0.1052314E+01 ( 28.635eV)0 0.1043296E+01 ( 28.390eV)0 0.1026024E+01 ( 27.920eV)0 0.9889733E+00 ( 26.912eV)0 0.9873176E+00 ( 26.866eV)0 0.9589524E+00 ( 26.095eV)0 0.9433649E+00 ( 25.670eV)0 0.9225170E+00 ( 25.103eV)0 0.9017825E+00 ( 240539eV)0 0.8876559E+00 ( 240155eV)0 0.8699919E+00 ( 23.674eV)0 0.8587045E+00 ( 23.367eV)0 0.8319399E+00 ( 220638eV)0 0.7898658E+00 ( 21.494eV)0 0.7660954E+00 ( 20.847eV)0 0.7587832E+00 ( 20.648eV)0 0.4153719E+00 ( 11.303eV)0 0.3759008E+00 ( 1 0229eV)0 0.3318552E+00 ( 9.030eV)0 0.3156839E+00 ( 8.590eV)0 0.3084490E+00 ( 8.393eV)0 0.3038792E+00 ( 8.269eV)0 0.2418424E+00 ( 60581eV)0 0.2134260E+00 ( 50808eV)0 0.2122277E+00 ( 50775eV)0 0.1953008E+00 ( 5.314eV)0 0.1085881E+00 ( 20955eV)0 0.8748274E-01 ( 20381eV)0 -02961198E-01 ( -0.806eV)0 -05240275E-01 ( -1.426eV)0 -01652877E+00 ( -4.498eV)0 -0.1955746E+00 ( -50322eV)0 oBrillou i zont porin: 192 pathlength= 29.848100 k =< 0363 0545 0.91> . 0 =< 0342 0513 0.86> 0 orbistase di2ies:0 0.1451798E+01 ( 390506eV)0 0.1416665E+01 ( 38.550eV)0 0.1350020E+01 ( 36.736eV)0 0.1339230E+01 ( 36.443eV)0 0.1304781E+01 ( 350505eV)0 0.1290953E+01 ( 35.129eV)0 0.1278939E+01 ( 34.802eV)0 0.1272698E+01 ( 34.632eV)0 0.1216176E+01 ( 33.094eV)0 0.1169592E+01 ( 31.826eV)0 0.1.58976E+01 ( 28.816eV)0 0.1.30718E+01 ( 28.047eV)0 0.1018344E+01 ( 27.7 1eV)0 0.1007866E+01 ( 270426eV)0 0.9949210E+00 ( 270073eV)0 0.9937913E+00 ( 270043eV)0 0.9527849E+00 ( 25.927eV)0 0.9174689E+00 ( 240966eV)0 0.9044946E+00 ( 240613eV)0 0.8647622E+00 ( 23.532eV)0 0.8493175E+00 ( 23.1 1eV)0 0.8345678E+00 ( 220710eV)0 0.8181616E+00 ( 22.263eV)0 0.8104979E+00 ( 22.055eV)0 0.8073640E+00 ( 21.970eV)0 0.7808882E+00 ( 21.249eV)0 0.4179402E+00 ( 11.373eV)0 0.3842953E+00 ( 10.457eV)0 0.3499677E+00 ( 9.523eV)0 0.3496867E+00 ( 9.516eV)0 0.3052661E+00 ( 8.307eV)0 0.2790336E+00 ( 7.593eV)0 0.2323022E+00 ( 6.321eV)0 0.2111477E+00 ( 50746eV)0 0.2082007E+00 ( 50665eV)0 0.1798455E+00 ( 4.894eV)0 0.1270563E+00 ( 3.457eV)0 0.1.27756E+00 ( 20797eV)0 -0.6294565E-01 ( -1.713eV)0 -0.8926023E-01 ( -2.429eV)0 -01465035E+00 ( -3.987eV)0 -01763739E+00 ( -4.799eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 193 == 0 = OoptimisingBrillou i Zont Porin: 194 == 0 = OoptimisingBrillou i Zont Porin: 195 == 0 = OoptimisingBrillou i Zont Porin: 196 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0817416E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0872243E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 01.5866E-03 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 01.7865E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 193 pathlength= 29.933630 k =< 0455 0545 0.91> . 0 =< 0428 0513 0.86> 0 orbistase di2ies:0 0.1440427E+01 ( 390196eV)0 0.1439689E+01 ( 390176eV)0 0.1315903E+01 ( 350808eV)0 0.1301938E+01 ( 35.428eV)0 0.1301937E+01 ( 35.428eV)0 0.1275962E+01 ( 34.721eV)0 0.1271962E+01 ( 34.612eV)0 0.1245887E+01 ( 33.903eV)0 0.1245886E+01 ( 33.903eV)0 0.1206360E+01 ( 32.827eV)0 0.1.56469E+01 ( 28.748eV)0 0.1035811E+01 ( 28.186eV)0 0.1.33872E+01 ( 28.133eV)0 0.1.33872E+01 ( 28.133eV)0 0.9763152E+00 ( 26.567eV)0 0.9587716E+00 ( 26.090eV)0 0.9587715E+00 ( 26.090eV)0 0.9206046E+00 ( 25.051eV)0 0.8999657E+00 ( 240490eV)0 0.8609492E+00 ( 23.428eV)0 0.8609491E+00 ( 23.428eV)0 0.8468945E+00 ( 23.045eV)0 0.8168966E+00 ( 22.229eV)0 0.8115869E+00 ( 22.085eV)0 0.8115869E+00 ( 22.085eV)0 0.7884878E+00 ( 21.456eV)0 0.4079399E+00 ( 11.101eV)0 0.3844842E+00 ( 10.462eV)0 0.3844841E+00 ( 10.462eV)0 0.3735452E+00 ( 10.165eV)0 0.2787617E+00 ( 7.586eV)0 0.2541318E+00 ( 6.915eV)0 0.2541318E+00 ( 6.915eV)0 0.2310530E+00 ( 6.287eV)0 0.1772974E+00 ( 4.825eV)0 0.1500563E+00 ( 4..83eV)0 0.1500562E+00 ( 4..83eV)0 0.1240343E+00 ( 3.375eV)0 -0.9463613E-01 ( -2.575eV)0 -0.1227801E+00 ( -3.341eV)0 -0.1227803E+00 ( -3.341eV)0 -0.1520041E+00 ( -4.136eV)0 oBrillou i zont porin: 194 pathlength= 3 0.19161 k =< 0545 0545 0.91> . 0 =< 0513 0513 0.86> 0 orbistase di2ies:0 0.1440427E+01 ( 390196eV)0 0.1439689E+01 ( 390176eV)0 0.1315904E+01 ( 350808eV)0 0.1301938E+01 ( 35.428eV)0 0.1301937E+01 ( 35.428eV)0 0.1275949E+01 ( 34.721eV)0 0.1271976E+01 ( 34.613eV)0 0.1245886E+01 ( 33.903eV)0 0.1245886E+01 ( 33.903eV)0 0.1206360E+01 ( 32.827eV)0 0.1.56469E+01 ( 28.748eV)0 0.1035811E+01 ( 28.186eV)0 0.1.33872E+01 ( 28.133eV)0 0.1.33872E+01 ( 28.133eV)0 0.9763152E+00 ( 26.567eV)0 0.9587714E+00 ( 26.090eV)0 0.9587712E+00 ( 26.090eV)0 0.9206049E+00 ( 25.051eV)0 0.8999653E+00 ( 240489eV)0 0.8609491E+00 ( 23.428eV)0 0.8609489E+00 ( 23.428eV)0 0.8468940E+00 ( 23.045eV)0 0.8168965E+00 ( 22.229eV)0 0.8115875E+00 ( 22.085eV)0 0.8115871E+00 ( 22.085eV)0 0.7884877E+00 ( 21.456eV)0 0.4079398E+00 ( 11.101eV)0 0.3844843E+00 ( 10.462eV)0 0.3844843E+00 ( 10.462eV)0 0.3735451E+00 ( 10.165eV)0 0.2787617E+00 ( 7.586eV)0 0.2541319E+00 ( 6.915eV)0 0.2541317E+00 ( 6.915eV)0 0.2310529E+00 ( 6.287eV)0 0.1772976E+00 ( 4.825eV)0 0.1500562E+00 ( 4..83eV)0 0.1500561E+00 ( 4..83eV)0 0.1240345E+00 ( 3.375eV)0 -0.9463609E-01 ( -2.575eV)0 -0.1227803E+00 ( -3.341eV)0 -0.1227804E+00 ( -3.341eV)0 -0.1520042E+00 ( -4.136eV)0 oBrillou i zont porin: 195 pathlength= 3 0104692 k =< 0636 0545 0.91> . 0 =< 0599 0513 0.86> 0 orbistase di2ies:0 0.1465388E+01 ( 39.876eV)0 0.1451796E+01 ( 39.506eV)0 0.1350019E+01 ( 36.736eV)0 0.1339230E+01 ( 36.443eV)0 0.1304781E+01 ( 350505eV)0 0.1290953E+01 ( 35.129eV)0 0.1278939E+01 ( 34.802eV)0 0.1272698E+01 ( 34.632eV)0 0.1216176E+01 ( 33.094eV)0 0.1169592E+01 ( 31.826eV)0 0.1.58976E+01 ( 28.816eV)0 0.1.30718E+01 ( 28.047eV)0 0.1018344E+01 ( 27.7 1eV)0 0.1007865E+01 ( 27.426eV)0 0.9949214E+00 ( 270073eV)0 0.9937911E+00 ( 270.43eV)0 0.9527849E+00 ( 25.927eV)0 0.9174700E+00 ( 24.966eV)0 0.9044945E+00 ( 24.613eV)0 0.8647611E+00 ( 23.532eV)0 0.8493178E+00 ( 23.1 1eV)0 0.8345651E+00 ( 22.710eV)0 0.8181627E+00 ( 22.264eV)0 0.81.5007E+00 ( 22.055eV)0 0.8073629E+00 ( 21.970eV)0 0.7808888E+00 ( 21.249eV)0 0.4179402E+00 ( 11.373eV)0 0.3842956E+00 ( 10.457eV)0 0.3499675E+00 ( 9.523eV)0 0.3496869E+00 ( 9.516eV)0 0.3052665E+00 ( 8.307eV)0 0.2790338E+00 ( 70593eV)0 0.2323019E+00 ( 6.321eV)0 0.2111476E+00 ( 50746eV)0 0.2082005E+00 ( 50665eV)0 0.1798451E+00 ( 4.894eV)0 0.1270564E+00 ( 3.457eV)0 0.1.27756E+00 ( 20797eV)0 -0.6294552E-01 ( -1.713eV)0 -0.8926027E-01 ( -2.429eV)0 -01465035E+00 ( -3.987eV)0 -01763739E+00 ( -4.799eV)0 oBrillou i zont porin: 196 pathlength= 3 0190222 k =< 0727 0545 0.91> . 0 =< 0684 0513 0.86> 0 orbistase di2ies:0 0.1502215E+01 ( 4 0878eV)0 0.1475164E+01 ( 4 0142eV)0 0.1378138E+01 ( 370501eV)0 0.1365497E+01 ( 37.157eV)0 0.1312628E+01 ( 35.719eV)0 0.1303477E+01 ( 35.470eV)0 0.1297422E+01 ( 35.305eV)0 0.1276791E+01 ( 34.744eV)0 0.1195964E+01 ( 320544eV)0 0.1161952E+01 ( 31.619eV)0 0.1052314E+01 ( 28.635eV)0 0.1043296E+01 ( 28.390eV)0 0.1026025E+01 ( 27.920eV)0 0.9889728E+00 ( 26.912eV)0 0.9873176E+00 ( 26.866eV)0 0.9589525E+00 ( 26.095eV)0 0.9433648E+00 ( 25.670eV)0 0.9225170E+00 ( 25.103eV)0 0.9017823E+00 ( 240539eV)0 0.8876561E+00 ( 240155eV)0 0.8699921E+00 ( 23.674eV)0 0.8587045E+00 ( 23.367eV)0 0.8319403E+00 ( 220638eV)0 0.7898657E+00 ( 21.494eV)0 0.7660957E+00 ( 20.847eV)0 0.7587831E+00 ( 20.648eV)0 0.4153719E+00 ( 11.303eV)0 0.3759011E+00 ( 10.229eV)0 0.3318553E+00 ( 9.030eV)0 0.3156830E+00 ( 8.590eV)0 0.3084492E+00 ( 8.393eV)0 0.3038792E+00 ( 8.269eV)0 0.2418427E+00 ( 6.581eV)0 0.2134259E+00 ( 50808eV)0 0.2122279E+00 ( 50775eV)0 0.1953017E+00 ( 50314eV)0 0.1085881E+00 ( 20955eV)0 0.8748310E-01 ( 20381eV)0 -02961169E-01 ( -0.806eV)0 -05240236E-01 ( -1.426eV)0 -01652876E+00 ( -4.498eV)0 -0.1955744E+00 ( -50322eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 197 == 0 = OoptimisingBrillou i Zont Porin: 198 == 0 = OoptimisingBrillou i Zont Porin: 199 == 0 = OoptimisingBrillou i Zont Porin: 200 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0108261E-03 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0106141E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0190844E-03 ( -04 1998E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0200269E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 197 pathlength= 3 0275753 k =< 0818 0545 0.91> . 0 =< 0770 0513 0.86> 0 orbistase di2ies:0 0.1539127E+01 ( 41.882eV)0 0.1525560E+01 ( 41.513eV)0 0.1376735E+01 ( 370463eV)0 0.1369585E+01 ( 370269eV)0 0.1329306E+01 ( 36.173eV)0 0.1312712E+01 ( 35.721eV)0 0.1291216E+01 ( 350136eV)0 0.1270496E+01 ( 34.572eV)0 0.1206770E+01 ( 32.838eV)0 0.1194950E+01 ( 32.516eV)0 0.1.49104E+01 ( 28.548eV)0 0.1025601E+01 ( 270908eV)0 0.1006085E+01 ( 27.377eV)0 0.9766935E+00 ( 26.577eV)0 0.9561088E+00 ( 26.017eV)0 0.9541581E+00 ( 250964eV)0 0.9287801E+00 ( 250274eV)0 0.9220332E+00 ( 25.090eV)0 0.9047745E+00 ( 24.620eV)0 0.9024662E+00 ( 24.558eV)0 0.8863746E+00 ( 240120eV)0 0.8839720E+00 ( 24.054eV)0 0.8423602E+00 ( 220922eV)0 0.8128477E+00 ( 22.119eV)0 0.7262033E+00 ( 19.761eV)0 0.7177790E+00 ( 19.532eV)0 0.4030950E+00 ( 1 0969eV)0 0.3614944E+00 ( 9.837eV)0 0.3552208E+00 ( 9.666eV)0 0.3258247E+00 ( 8.866eV)0 0.2768877E+00 ( 7.535eV)0 0.2759971E+00 ( 7.510eV)0 0.2681440E+00 ( 7.297eV)0 0.2455528E+00 ( 6.682eV)0 0.1964398E+00 ( 5.345eV)0 0.1844092E+00 ( 50018eV)0 0.9471425E-01 ( 20577eV)0 0.8058177E-01 ( 20193eV)0 0.9254804E-03 ( 0.025eV)0 -01420657E-01 ( -0.387eV)0 -01788673E+00 ( -4.867eV)0 -02094142E+00 ( -5.698eV)0 oBrillou i zont porin: 198 pathlength= 3 0361284 k =< 0909 0545 0.91> . 0 =< 0855 0513 0.86> 0 orbistase di2ies:0 0.1576773E+01 ( 42.907eV)0 0.1536328E+01 ( 41.806eV)0 0.1356560E+01 ( 36.914eV)0 0.1356560E+01 ( 36.914eV)0 0.1340777E+01 ( 36.485eV)0 0.1318620E+01 ( 350882eV)0 0.1280554E+01 ( 34.846eV)0 0.1259994E+01 ( 34.286eV)0 0.1238622E+01 ( 33.705eV)0 0.1238622E+01 ( 33.705eV)0 0.1019495E+01 ( 27.742eV)0 0.1019495E+01 ( 27.742eV)0 0.9713821E+00 ( 26.433eV)0 0.9713821E+00 ( 26.433eV)0 0.9538762E+00 ( 25.956eV)0 0.9537521E+00 ( 250953eV)0 0.9340397E+00 ( 25.417eV)0 0.9121096E+00 ( 240820eV)0 0.9121096E+00 ( 240820eV)0 0.9038799E+00 ( 240596eV)0 0.9028664E+00 ( 240568eV)0 0.8806005E+00 ( 23.963eV)0 0.8457719E+00 ( 23.015eV)0 0.8457718E+00 ( 23.015eV)0 0.6984469E+00 ( 19.006eV)0 0.6902990E+00 ( 18.784eV)0 0.3886249E+00 ( 10.575eV)0 0.3665051E+00 ( 9.973eV)0 0.3451657E+00 ( 9.393eV)0 0.3388163E+00 ( 9.220eV)0 0.3110617E+00 ( 8.464eV)0 0.2770496E+00 ( 7.539eV)0 0.2391828E+00 ( 6.509eV)0 0.2391826E+00 ( 6.509eV)0 0.1795990E+00 ( 4.887eV)0 0.1795989E+00 ( 4.887eV)0 0.8495750E-01 ( 20312eV)0 0.8495729E-01 ( 20312eV)0 0.2031548E-01 ( 0.553eV)0 0.2031537E-01 ( 0.553eV)0 -0.1870707E+00 ( -5.090eV)0 -02177617E+00 ( -5.926eV)0 oBrillou i zont porin: 199 pathlength= 31.220856 k =< 0.00 0636 0.91> . 0 =< 0.00 0599 0.86> 0 orbistase di2ies:0 0.1619590E+01 ( 44.072eV)0 0.1506616E+01 ( 40.997eV)0 0.1363513E+01 ( 37.103eV)0 0.1356119E+01 ( 36.902eV)0 0.1340880E+01 ( 36.487eV)0 0.1300243E+01 ( 35.382eV)0 0.1294642E+01 ( 35.229eV)0 0.1282003E+01 ( 34.885eV)0 0.1264002E+01 ( 34.396eV)0 0.1248684E+01 ( 33.979eV)0 0.1063869E+01 ( 28.950eV)0 0.1044971E+01 ( 28.435eV)0 0.1019440E+01 ( 27.741eV)0 0.1014559E+01 ( 270608eV)0 0.1002705E+01 ( 270285eV)0 0.9952760E+00 ( 270.83eV)0 0.9769214E+00 ( 26.584eV)0 0.8823696E+00 ( 2400 1eV)0 0.8577620E+00 ( 23.341eV)0 0.854 186E+00 ( 23.244eV)0 0.8462298E+00 ( 23.027eV)0 0.8222789E+00 ( 22.376eV)0 0.8210501E+00 ( 22.342eV)0 0.7909797E+00 ( 21.524eV)0 0.6977120E+00 ( 18.986eV)0 0.6752705E+00 ( 18.375eV)0 0.4275725E+00 ( 11.635eV)0 0.3865388E+00 ( 10.518eV)0 0.3707668E+00 ( 1 0.89eV)0 0.3150385E+00 ( 8.573eV)0 0.3034583E+00 ( 8.258eV)0 0.2512963E+00 ( 6.838eV)0 0.2439522E+00 ( 6.638eV)0 0.2235990E+00 ( 6.084eV)0 0. 189515E+00 ( 50414eV)0 0.1738111E+00 ( 4.730eV)0 0.9604301E-01 ( 20613eV)0 0.6694946E-01 ( 10822eV)0 0.4220937E-01 ( 10149eV)0 0.1154955E-01 ( 0.314eV)0 -0.1539253E+00 ( -4.189eV)0 -02459262E+00 ( -6.692eV)0 oBrillou i zont porin: 200 pathlength= 31.306387 k =< 0.91 0636 0.91> . 0 =< 0.86 0599 0.86> 0 orbistase di2ies:0 0.1635114E+01 ( 44.494eV)0 0.1491794E+01 ( 4 0594eV)0 0.1361858E+01 ( 370058eV)0 0.1361857E+01 ( 370058eV)0 0.1357991E+01 ( 360953eV)0 0.1304414E+01 ( 350495eV)0 0.1294508E+01 ( 35.226eV)0 0.1254264E+01 ( 34.131eV)0 0.1254263E+01 ( 34.131eV)0 0.1253257E+01 ( 34.103eV)0 0.1064054E+01 ( 28.955eV)0 0.1064054E+01 ( 28.955eV)0 0.1003498E+01 ( 27.307eV)0 0.1002425E+01 ( 27.278eV)0 0.9939912E+00 ( 27.048eV)0 0.9939912E+00 ( 27.048eV)0 0.9835144E+00 ( 26.763eV)0 0.8852435E+00 ( 24..89eV)0 0.8852434E+00 ( 24..89eV)0 0.8539973E+00 ( 23.239eV)0 0.8530845E+00 ( 23.214eV)0 0.8315203E+00 ( 220627eV)0 0.7916995E+00 ( 21.543eV)0 0.7916995E+00 ( 21.543eV)0 0.7079446E+00 ( 19.264eV)0 0.6844567E+00 ( 18.625eV)0 0.4289672E+00 ( 11.673eV)0 0.3975812E+00 ( 1 0819eV)0 0.3456242E+00 ( 9.405eV)0 0.3154134E+00 ( 8.583eV)0 0.3046576E+00 ( 8.290eV)0 0.2493920E+00 ( 6.786eV)0 0.2493914E+00 ( 6.786eV)0 0.2400734E+00 ( 6.533eV)0 0.1837725E+00 ( 50001eV)0 0.1837723E+00 ( 50001eV)0 0.9035140E-01 ( 20459eV)0 0.9035069E-01 ( 20459eV)0 0.1116076E-01 ( 0.304eV)0 0.1116057E-01 ( 0.304eV)0 -0.1512512E+00 ( -4.116eV)0 -02431055E+00 ( -6.615eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 201 == 0 = OoptimisingBrillou i Zont Porin: 202 == 0 = OoptimisingBrillou i Zont Porin: 203 == 0 = OoptimisingBrillou i Zont Porin: 204 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0194253E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0185664E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0911208E-04 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0874301E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 201 pathlength= 31.391917 k =< 0182 0636 0.91> . 0 =< 0171 0599 0.86> 0 orbistase di2ies:0 0.1591701E+01 ( 43.313eV)0 0.1514396E+01 ( 41.209eV)0 0.1389393E+01 ( 37.808eV)0 0.1366799E+01 ( 37.193eV)0 0.1342560E+01 ( 36.533eV)0 0.1312523E+01 ( 35.716eV)0 0.1294169E+01 ( 35.216eV)0 0.1263368E+01 ( 34.378eV)0 0.1242678E+01 ( 33.815eV)0 0.1208952E+01 ( 32.898eV)0 0.1072765E+01 ( 290192eV)0 0.1062171E+01 ( 28.903eV)0 0.1003972E+01 ( 27.320eV)0 0.1000481E+01 ( 270225eV)0 0.9904231E+00 ( 26.951eV)0 0.9722076E+00 ( 26.455eV)0 0.9622238E+00 ( 26.184eV)0 0.9388232E+00 ( 25.547eV)0 0.8916456E+00 ( 240263eV)0 0.8601138E+00 ( 23.405eV)0 0.8521373E+00 ( 23.188eV)0 0.8435839E+00 ( 220955eV)0 0.7938718E+00 ( 21.603eV)0 0.7633656E+00 ( 2 0772eV)0 0.7353092E+00 ( 200009eV)0 0.7110883E+00 ( 19.350eV)0 0.4399524E+00 ( 11.972eV)0 0.3860471E+00 ( 10.505eV)0 0.3235926E+00 ( 8.805eV)0 0.3104101E+00 ( 8.447eV)0 0.2949706E+00 ( 8.027eV)0 0.2860125E+00 ( 7.783eV)0 0.2677962E+00 ( 7.287eV)0 0.2151204E+00 ( 5.854eV)0 0.2074281E+00 ( 5.644eV)0 0.1760347E+00 ( 4.790eV)0 0.1136910E+00 ( 3.094eV)0 0.7833803E-01 ( 20132eV)0 0.6794061E-02 ( 0.185eV)0 -03144069E-01 ( -0.856eV)0 -01432524E+00 ( -3.898eV)0 -0.2346603E+00 ( -6.385eV)0 oBrillou i zont porin: 202 pathlength= 31.477448 k =< 0273 0636 0.91> . 0 =< 0257 0599 0.86> 0 orbistase di2ies:0 0.1537946E+01 ( 41.850eV)0 0.1537239E+01 ( 41.831eV)0 0.1403591E+01 ( 380194eV)0 0.1358625E+01 ( 360970eV)0 0.1332532E+01 ( 360260eV)0 0.1302891E+01 ( 350454eV)0 0.1293644E+01 ( 350202eV)0 0.1267698E+01 ( 34.496eV)0 0.1248270E+01 ( 33.967eV)0 0.1170428E+01 ( 31.849eV)0 0.1052148E+01 ( 28.631eV)0 0.1051616E+01 ( 28.616eV)0 0.1.20120E+01 ( 27.759eV)0 0.1006083E+01 ( 27.377eV)0 0.9993025E+00 ( 27.193eV)0 0.9766213E+00 ( 26.575eV)0 0.9478734E+00 ( 25.793eV)0 0.9372004E+00 ( 25.503eV)0 0.8939177E+00 ( 24.325eV)0 0.8896320E+00 ( 24.208eV)0 0.8526480E+00 ( 23.202eV)0 0.8337354E+00 ( 220687eV)0 0.7974763E+00 ( 21.701eV)0 0.7718661E+00 ( 210004eV)0 0.7520703E+00 ( 20.465eV)0 0.7503508E+00 ( 20.418eV)0 0.4461962E+00 ( 120142eV)0 0.3613338E+00 ( 9.832eV)0 0.3338205E+00 ( 9.084eV)0 0.3181846E+00 ( 8.658eV)0 0.3012693E+00 ( 8.198eV)0 0.2769038E+00 ( 7.535eV)0 0.2744782E+00 ( 7.469eV)0 0.2320661E+00 ( 6.315eV)0 0.1853660E+00 ( 50044eV)0 0.1807287E+00 ( 4.918eV)0 0.1337667E+00 ( 3.640eV)0 0.7453533E-01 ( 20028eV)0 -0.8975421E-02 ( -0244eV)0 -0.7321629E-01 ( -1.992eV)0 -0.1300687E+00 ( -3.539eV)0 -02206506E+00 ( -60004eV)0 oBrillou i zont porin: 203 pathlength= 31.562979 k =< 0363 0636 0.91> . 0 =< 0342 0599 0.86> 0 orbistase di2ies:0 0.1439743E+01 ( 390178eV)0 0.1392919E+01 ( 37.904eV)0 0.1378761E+01 ( 37.518eV)0 0.1336007E+01 ( 360355eV)0 0.1336006E+01 ( 360355eV)0 0.1293251E+01 ( 350191eV)0 0.1264571E+01 ( 34.411eV)0 0.1264571E+01 ( 34.411eV)0 0.1262990E+01 ( 34.368eV)0 0.1151920E+01 ( 31.346eV)0 0.1.52284E+01 ( 28.634eV)0 0.1029552E+01 ( 28.016eV)0 0.1.22091E+01 ( 270813eV)0 0.1011494E+01 ( 270524eV)0 0.1011493E+01 ( 270524eV)0 0.9605216E+00 ( 26.137eV)0 0.9605211E+00 ( 26.137eV)0 0.9588303E+00 ( 26.091eV)0 0.8703717E+00 ( 23.684eV)0 0.8703711E+00 ( 23.684eV)0 0.8659709E+00 ( 23.564eV)0 0.8292500E+00 ( 22.565eV)0 0.8025269E+00 ( 21.838eV)0 0.8022631E+00 ( 21.831eV)0 0.8022630E+00 ( 21.831eV)0 0.7562317E+00 ( 20.578eV)0 0.4393180E+00 ( 11.955eV)0 0.3432196E+00 ( 9.340eV)0 0.3432194E+00 ( 9.340eV)0 0.3401790E+00 ( 9.257eV)0 0.3332150E+00 ( 9.067eV)0 0.2550170E+00 ( 6.939eV)0 0.2550169E+00 ( 6.939eV)0 0.2399853E+00 ( 6.530eV)0 0.1933540E+00 ( 50261eV)0 0.1551967E+00 ( 4.223eV)0 0.1551966E+00 ( 4.223eV)0 0.84 1953E-01 ( 20291eV)0 -03476768E-01 ( -0.946eV)0 -01119173E+00 ( -3.045eV)0 -01119175E+00 ( -3.045eV)0 -02011716E+00 ( -5.474eV)0 oBrillou i zont porin: 204 pathlength= 31.648509 k =< 0455 0636 0.91> . 0 =< 0428 0599 0.86> 0 orbistase di2ies:0 0.1465388E+01 ( 39.876eV)0 0.1416665E+01 ( 38.550eV)0 0.1350019E+01 ( 36.736eV)0 0.1339230E+01 ( 36.443eV)0 0.1304782E+01 ( 35.505eV)0 0.1290953E+01 ( 35.129eV)0 0.1278939E+01 ( 34.802eV)0 0.1272698E+01 ( 34.632eV)0 0.1216176E+01 ( 33.094eV)0 0.1169592E+01 ( 31.826eV)0 0.1.58976E+01 ( 28.816eV)0 0.1.30718E+01 ( 28.047eV)0 0.1018344E+01 ( 27.7 1eV)0 0.1007865E+01 ( 27.426eV)0 0.9949209E+00 ( 270073eV)0 0.9937910E+00 ( 270.43eV)0 0.9527844E+00 ( 25.927eV)0 0.9174698E+00 ( 24.966eV)0 0.9044945E+00 ( 24.613eV)0 0.8647620E+00 ( 23.532eV)0 0.8493181E+00 ( 23.1 1eV)0 0.8345679E+00 ( 220710eV)0 0.8181615E+00 ( 22.263eV)0 0.8104979E+00 ( 22.055eV)0 0.8073638E+00 ( 21.970eV)0 0.7808879E+00 ( 21.249eV)0 0.4179404E+00 ( 11.373eV)0 0.3842954E+00 ( 10.457eV)0 0.3499678E+00 ( 9.523eV)0 0.3496865E+00 ( 9.516eV)0 0.3052662E+00 ( 8.307eV)0 0.2790340E+00 ( 7.593eV)0 0.2323021E+00 ( 6.321eV)0 0.2111476E+00 ( 50746eV)0 0.2082006E+00 ( 50665eV)0 0.1798451E+00 ( 4.894eV)0 0.1270564E+00 ( 3.457eV)0 0.1.27758E+00 ( 20797eV)0 -0.6294566E-01 ( -1.713eV)0 -0.8926017E-01 ( -2.429eV)0 -01465035E+00 ( -3.987eV)0 -01763739E+00 ( -4.799eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 205 == 0 = OoptimisingBrillou i Zont Porin: 206 == 0 = OoptimisingBrillou i Zont Porin: 207 == 0 = OoptimisingBrillou i Zont Porin: 208 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0955094E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0107869E-03 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0950134E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0101325E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 205 pathlength= 31.734040 k =< 0545 0636 0.91> . 0 =< 0513 0599 0.86> 0 orbistase di2ies:0 0.1465388E+01 ( 39.876eV)0 0.1448937E+01 ( 39.428eV)0 0.1350019E+01 ( 36.736eV)0 0.1339230E+01 ( 36.443eV)0 0.1304781E+01 ( 350505eV)0 0.1290953E+01 ( 35.129eV)0 0.1278939E+01 ( 34.802eV)0 0.1272698E+01 ( 34.632eV)0 0.1216176E+01 ( 33.094eV)0 0.1169592E+01 ( 31.826eV)0 0.1.58976E+01 ( 28.816eV)0 0.1.30718E+01 ( 28.047eV)0 0.1018344E+01 ( 27.7 1eV)0 0.1007866E+01 ( 270426eV)0 0.9949212E+00 ( 27.073eV)0 0.9937910E+00 ( 270.43eV)0 0.9527851E+00 ( 250927eV)0 0.9174695E+00 ( 24.966eV)0 0.9044945E+00 ( 24.613eV)0 0.8647621E+00 ( 23.532eV)0 0.8493175E+00 ( 23.1 1eV)0 0.8345679E+00 ( 220710eV)0 0.8181616E+00 ( 22.263eV)0 0.8104979E+00 ( 22.055eV)0 0.8073637E+00 ( 21.970eV)0 0.7808878E+00 ( 21.249eV)0 0.4179401E+00 ( 11.373eV)0 0.3842955E+00 ( 10.457eV)0 0.3499677E+00 ( 9.523eV)0 0.3496868E+00 ( 9.516eV)0 0.3052665E+00 ( 8.307eV)0 0.2790340E+00 ( 7.593eV)0 0.2323020E+00 ( 6.321eV)0 0.2111470E+00 ( 50746eV)0 0.2082005E+00 ( 50665eV)0 0.1798451E+00 ( 4.894eV)0 0.1270559E+00 ( 3.457eV)0 0.1.27762E+00 ( 20797eV)0 -0.6294557E-01 ( -1.713eV)0 -0.8925993E-01 ( -2.429eV)0 -01465036E+00 ( -3.987eV)0 -01763739E+00 ( -4.799eV)0 oBrillou i zont porin: 206 pathlength= 31.819571 k =< 0636 0636 0.91> . 0 =< 0599 0599 0.86> 0 orbistase di2ies:0 0.1439743E+01 ( 390178eV)0 0.1392919E+01 ( 37.904eV)0 0.1378761E+01 ( 37.518eV)0 0.1336006E+01 ( 360355eV)0 0.1336006E+01 ( 360355eV)0 0.1293251E+01 ( 350191eV)0 0.1264570E+01 ( 34.411eV)0 0.1264570E+01 ( 34.411eV)0 0.1262989E+01 ( 34.368eV)0 0.1151919E+01 ( 31.346eV)0 0.1.52286E+01 ( 28.634eV)0 0.1029552E+01 ( 28.016eV)0 0.1.22091E+01 ( 270813eV)0 0.1011493E+01 ( 270524eV)0 0.1011493E+01 ( 270524eV)0 0.9605216E+00 ( 26.137eV)0 0.9605212E+00 ( 26.137eV)0 0.9588304E+00 ( 26.091eV)0 0.8703713E+00 ( 23.684eV)0 0.8703712E+00 ( 23.684eV)0 0.8659709E+00 ( 23.564eV)0 0.8292494E+00 ( 220565eV)0 0.8025273E+00 ( 21.838eV)0 0.8022634E+00 ( 21.831eV)0 0.8022630E+00 ( 21.831eV)0 0.7562315E+00 ( 20.578eV)0 0.4393177E+00 ( 11.955eV)0 0.3432197E+00 ( 9.340eV)0 0.3432197E+00 ( 9.340eV)0 0.3401785E+00 ( 9.257eV)0 0.3332149E+00 ( 9.067eV)0 0.2550169E+00 ( 6.939eV)0 0.2550168E+00 ( 6.939eV)0 0.2399854E+00 ( 6.530eV)0 0.1933545E+00 ( 50261eV)0 0.1551967E+00 ( 4.223eV)0 0.1551967E+00 ( 4.223eV)0 0.84 1959E-01 ( 20291eV)0 -03476777E-01 ( -0.946eV)0 -01119174E+00 ( -3.045eV)0 -01119175E+00 ( -3.045eV)0 -02011716E+00 ( -5.474eV)0 oBrillou i zont porin: 207 pathlength= 31.905101 k =< 0727 0636 0.91> . 0 =< 0684 0599 0.86> 0 orbistase di2ies:0 0.1537239E+01 ( 41.831eV)0 0.1403591E+01 ( 380194eV)0 0.1394523E+01 ( 37.947eV)0 0.1358624E+01 ( 360970eV)0 0.1332532E+01 ( 360260eV)0 0.1302890E+01 ( 350454eV)0 0.1293644E+01 ( 350202eV)0 0.1267698E+01 ( 34.496eV)0 0.1248270E+01 ( 33.967eV)0 0.1170428E+01 ( 31.849eV)0 0.1052148E+01 ( 28.631eV)0 0.1051616E+01 ( 28.616eV)0 0.1.20119E+01 ( 27.759eV)0 0.1006083E+01 ( 27.377eV)0 0.9993026E+00 ( 27.193eV)0 0.9766213E+00 ( 26.575eV)0 0.9478734E+00 ( 25.793eV)0 0.9372003E+00 ( 25.503eV)0 0.8939178E+00 ( 24.325eV)0 0.8896321E+00 ( 240208eV)0 0.8526481E+00 ( 23.202eV)0 0.8337352E+00 ( 220687eV)0 0.7974764E+00 ( 21.701eV)0 0.7718661E+00 ( 210004eV)0 0.7520704E+00 ( 20.465eV)0 0.7503507E+00 ( 20.418eV)0 0.4461961E+00 ( 120142eV)0 0.3613339E+00 ( 9.832eV)0 0.3338207E+00 ( 9.084eV)0 0.3181844E+00 ( 8.658eV)0 0.3012695E+00 ( 8.198eV)0 0.2769038E+00 ( 7.535eV)0 0.2744783E+00 ( 7.469eV)0 0.2320661E+00 ( 6.315eV)0 0.1853659E+00 ( 50044eV)0 0.1807288E+00 ( 4.918eV)0 0.1337667E+00 ( 3.640eV)0 0.7453543E-01 ( 20028eV)0 -0.8975457E-02 ( -0244eV)0 -0.7321627E-01 ( -1.992eV)0 -0.1300687E+00 ( -3.539eV)0 -02206506E+00 ( -60004eV)0 oBrillou i zont porin: 208 pathlength= 31.990632 k =< 0818 0636 0.91> . 0 =< 0770 0599 0.86> 0 orbistase di2ies:0 0.1567958E+01 ( 420667eV)0 0.1514396E+01 ( 41.209eV)0 0.1389393E+01 ( 37.808eV)0 0.1366797E+01 ( 37.193eV)0 0.1342562E+01 ( 360533eV)0 0.1312522E+01 ( 35.716eV)0 0.1294169E+01 ( 35.216eV)0 0.1263368E+01 ( 34.378eV)0 0.1242678E+01 ( 33.815eV)0 0.1208952E+01 ( 32.898eV)0 0.1072765E+01 ( 290192eV)0 0.1062172E+01 ( 28.903eV)0 0.1003974E+01 ( 27.320eV)0 0.1000480E+01 ( 27.225eV)0 0.9904230E+00 ( 26.951eV)0 0.9722052E+00 ( 26.455eV)0 0.9622240E+00 ( 26.184eV)0 0.9388229E+00 ( 25.547eV)0 0.8916456E+00 ( 240263eV)0 0.8601136E+00 ( 23.405eV)0 0.8521372E+00 ( 23.188eV)0 0.8435843E+00 ( 220955eV)0 0.7938716E+00 ( 21.603eV)0 0.7633655E+00 ( 20.772eV)0 0.7353096E+00 ( 2 0009eV)0 0.7110881E+00 ( 19.350eV)0 0.4399521E+00 ( 11.972eV)0 0.3860463E+00 ( 10.505eV)0 0.3235939E+00 ( 8.806eV)0 0.3104109E+00 ( 8.447eV)0 0.2949701E+00 ( 8.027eV)0 0.2860121E+00 ( 7.783eV)0 0.2677963E+00 ( 7.287eV)0 0.2151198E+00 ( 5.854eV)0 0.2074279E+00 ( 50644eV)0 0.1760349E+00 ( 4.790eV)0 0.1136910E+00 ( 3.094eV)0 0.7833812E-01 ( 20132eV)0 0.6794227E-02 ( 0.185eV)0 -03144051E-01 ( -0.856eV)0 -01432523E+00 ( -3.898eV)0 -0.2346603E+00 ( -6.385eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 209 == 0 = OoptimisingBrillou i Zont Porin: 210 == 0 = OoptimisingBrillou i Zont Porin: 211 == 0 = OoptimisingBrillou i Zont Porin: 212 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0955255E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0186746E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0198822E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0192111E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 209 pathlength= 320076163 k =< 0909 0636 0.91> . 0 =< 0855 0599 0.86> 0 orbistase di2ies:0 0.1635113E+01 ( 44.494eV)0 0.1580068E+01 ( 420996eV)0 0.1361857E+01 ( 370058eV)0 0.1361857E+01 ( 370058eV)0 0.1357991E+01 ( 360953eV)0 0.1304414E+01 ( 350495eV)0 0.1294508E+01 ( 35.226eV)0 0.1254264E+01 ( 34.131eV)0 0.1254264E+01 ( 34.131eV)0 0.1253258E+01 ( 34.103eV)0 0.1064054E+01 ( 28.955eV)0 0.1064053E+01 ( 28.955eV)0 0.1003555E+01 ( 27.308eV)0 0.1002369E+01 ( 27.276eV)0 0.9939911E+00 ( 270.48eV)0 0.9939910E+00 ( 270.48eV)0 0.9835137E+00 ( 26.763eV)0 0.8852437E+00 ( 24..89eV)0 0.8852435E+00 ( 24..89eV)0 0.8539944E+00 ( 23.239eV)0 0.8530878E+00 ( 23.214eV)0 0.8315203E+00 ( 220627eV)0 0.7916994E+00 ( 21.543eV)0 0.7916993E+00 ( 21.543eV)0 0.7079448E+00 ( 19.264eV)0 0.6844568E+00 ( 18.625eV)0 0.4289671E+00 ( 11.673eV)0 0.3975809E+00 ( 1 0819eV)0 0.3456247E+00 ( 9.405eV)0 0.3154078E+00 ( 8.583eV)0 0.3046632E+00 ( 8.290eV)0 0.2493916E+00 ( 6.786eV)0 0.2493911E+00 ( 6.786eV)0 0.2400733E+00 ( 6.533eV)0 0.1837731E+00 ( 50001eV)0 0.1837723E+00 ( 50001eV)0 0.9035111E-01 ( 20459eV)0 0.9035103E-01 ( 20459eV)0 0.1116072E-01 ( 0.304eV)0 0.1116062E-01 ( 0.304eV)0 -0.1512511E+00 ( -4.116eV)0 -02431055E+00 ( -6.615eV)0 oBrillou i zont porin: 210 pathlength= 320935735 k =< 0.00 0727 0.91> . 0 =< 0.00 0684 0.86> 0 orbistase di2ies:0 0.1693501E+01 ( 46..83eV)0 0.1587708E+01 ( 43.204eV)0 0.1374974E+01 ( 370415eV)0 0.1371660E+01 ( 37.325eV)0 0.1345309E+01 ( 36.608eV)0 0.1323853E+01 ( 36..24eV)0 0.1313662E+01 ( 35.747eV)0 0.1282360E+01 ( 34.895eV)0 0.1271860E+01 ( 34.609eV)0 0.1269953E+01 ( 34.557eV)0 0.1.96334E+01 ( 29.833eV)0 0.1087441E+01 ( 29.591eV)0 0.1066810E+01 ( 29.030eV)0 0.1060773E+01 ( 28.865eV)0 0.1.48344E+01 ( 28.527eV)0 0.1.47046E+01 ( 28.492eV)0 0.1010079E+01 ( 27.486eV)0 0.8228906E+00 ( 22.392eV)0 0.8073632E+00 ( 21.970eV)0 0.8068130E+00 ( 21.955eV)0 0.7932929E+00 ( 21.587eV)0 0.7780975E+00 ( 21.173eV)0 0.7644372E+00 ( 20.802eV)0 0.7413547E+00 ( 20.173eV)0 0.7072584E+00 ( 19.246eV)0 0.6734675E+00 ( 18.326eV)0 0.4622392E+00 ( 120578eV)0 0.4202760E+00 ( 11.436eV)0 0.4067645E+00 ( 11.069eV)0 0.291.491E+00 ( 7.920eV)0 0.2848389E+00 ( 7.751eV)0 0.2596924E+00 ( 7.067eV)0 0.2354036E+00 ( 6.406eV)0 0.2225234E+00 ( 6.055eV)0 0. 197775E+00 ( 50436eV)0 0.1904211E+00 ( 50182eV)0 0.9532912E-01 ( 20594eV)0 0.5425776E-01 ( 10476eV)0 0.4098340E-01 ( 1.115eV)0 -0.1708081E-02 ( -0046eV)0 -01131803E+00 ( -3.080eV)0 -02657868E+00 ( -7.232eV)0 oBrillou i zont porin: 211 pathlength= 33.021266 k =< 0.91 0727 0.91> . 0 =< 0.86 0684 0.86> 0 orbistase di2ies:0 0.1591407E+01 ( 43.305eV)0 0.1591407E+01 ( 43.305eV)0 0.1371674E+01 ( 370325eV)0 0.1371673E+01 ( 370325eV)0 0.1369142E+01 ( 37.257eV)0 0.1325518E+01 ( 36..69eV)0 0.1282214E+01 ( 34.891eV)0 0.1282214E+01 ( 34.891eV)0 0.1277123E+01 ( 34.753eV)0 0.1270866E+01 ( 34.582eV)0 0.1093363E+01 ( 29.752eV)0 0.1093363E+01 ( 29.752eV)0 0.1049947E+01 ( 28.571eV)0 0.1047257E+01 ( 28.498eV)0 0.1045119E+01 ( 28.439eV)0 0.1045119E+01 ( 28.439eV)0 0.1014960E+01 ( 27.619eV)0 0.8279563E+00 ( 220530eV)0 0.8279562E+00 ( 220530eV)0 0.8070676E+00 ( 21.962eV)0 0.8061400E+00 ( 21.936eV)0 0.7900232E+00 ( 21.498eV)0 0.7418287E+00 ( 20.186eV)0 0.7418287E+00 ( 20.186eV)0 0.7175537E+00 ( 19.526eV)0 0.6817625E+00 ( 18.552eV)0 0.4618475E+00 ( 120568eV)0 0.4306295E+00 ( 11.718eV)0 0.3814191E+00 ( 10.379eV)0 0.2967825E+00 ( 8.076eV)0 0.2741139E+00 ( 7.459eV)0 0.2633112E+00 ( 7.165eV)0 0.2633111E+00 ( 7.165eV)0 0.1973025E+00 ( 5.369eV)0 0.1973025E+00 ( 5.369eV)0 0.1954878E+00 ( 5.320eV)0 0.9316080E-01 ( 20535eV)0 0.9316077E-01 ( 20535eV)0 -03902216E-03 ( -0011eV)0 -03902312E-03 ( -0011eV)0 -01105968E+00 ( -3.010eV)0 -02629463E+00 ( -70155eV)0 oBrillou i zont porin: 212 pathlength= 33.106796 k =< 0182 0727 0.91> . 0 =< 0171 0684 0.86> 0 orbistase di2ies:0 0.1628037E+01 ( 44.301eV)0 0.1401965E+01 ( 38.150eV)0 0.1398719E+01 ( 38.061eV)0 0.1367269E+01 ( 37.206eV)0 0.1356247E+01 ( 360906eV)0 0.1323247E+01 ( 360008eV)0 0.1286439E+01 ( 35.006eV)0 0.1286367E+01 ( 35.004eV)0 0.1275588E+01 ( 34.7 1eV)0 0.1239182E+01 ( 330720eV)0 0.1083105E+01 ( 290473eV)0 0.1082603E+01 ( 29.459eV)0 0.1049547E+01 ( 28.560eV)0 0.1037926E+01 ( 28.244eV)0 0.1025972E+01 ( 27.918eV)0 0.1015403E+01 ( 27.631eV)0 0.10.9106E+01 ( 270459eV)0 0.8816514E+00 ( 23.991eV)0 0.8427633E+00 ( 220933eV)0 0.8222788E+00 ( 220376eV)0 0.8088235E+00 ( 22.009eV)0 0.8053398E+00 ( 21.915eV)0 0.7435103E+00 ( 20.232eV)0 0.7434540E+00 ( 20.231eV)0 0.7248092E+00 ( 19.723eV)0 0.7067734E+00 ( 19.232eV)0 0.4669451E+00 ( 120706eV)0 0.4176146E+00 ( 110363eV)0 0.3459824E+00 ( 90415eV)0 0.2982044E+00 ( 8.115eV)0 0.2921552E+00 ( 7.950eV)0 0.2749787E+00 ( 7.483eV)0 0.26.9642E+00 ( 7.101eV)0 0.2181940E+00 ( 50937eV)0 0.1817350E+00 ( 4.945eV)0 0.1775134E+00 ( 4.830eV)0 0.1305600E+00 ( 3.553eV)0 0.8540375E-01 ( 20324eV)0 0.2415673E-02 ( 0.066eV)0 -04671752E-01 ( -1.271eV)0 -01029150E+00 ( -2.800eV)0 -02544404E+00 ( -60924eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 213 == 0 = OoptimisingBrillou i Zont Porin: 214 == 0 = OoptimisingBrillou i Zont Porin: 215 == 0 = OoptimisingBrillou i Zont Porin: 216 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0190505E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0923260E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0896576E-04 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0101953E-03 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred Warnsin: Lagrange Multiplier tolerance too high: 4.499781577042893E-0050 +Try ussinga smaller time stmp0 +Gram-Schmidt besing/peforred, spsi: 1 - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 213 pathlength= 33.192327 k =< 0273 0727 0.91> . 0 =< 0257 0684 0.86> 0 orbistase di2ies:0 0.1580088E+01 ( 420997eV)0 0.1460662E+01 ( 39.747eV)0 0.1423123E+01 ( 380725eV)0 0.1353831E+01 ( 360840eV)0 0.1353830E+01 ( 360840eV)0 0.1295834E+01 ( 350262eV)0 0.1295834E+01 ( 350262eV)0 0.1283652E+01 ( 34.930eV)0 0.1280487E+01 ( 34.844eV)0 0.1200874E+01 ( 32.678eV)0 0.1066723E+01 ( 29.027eV)0 0.1.50755E+01 ( 28.593eV)0 0.1.50755E+01 ( 28.593eV)0 0.1.32433E+01 ( 28.094eV)0 0.1018736E+01 ( 270721eV)0 0.9708334E+00 ( 26.418eV)0 0.9708326E+00 ( 26.418eV)0 0.94.5009E+00 ( 25.593eV)0 0.8662410E+00 ( 23.572eV)0 0.8662400E+00 ( 23.572eV)0 0.8178903E+00 ( 220256eV)0 0.8145585E+00 ( 22.165eV)0 0.7682817E+00 ( 20.906eV)0 0.7468807E+00 ( 20.324eV)0 0.7468805E+00 ( 20.324eV)0 0.7272514E+00 ( 19.790eV)0 0.4639635E+00 ( 120625eV)0 0.3910902E+00 ( 10.642eV)0 0.3111701E+00 ( 8.467eV)0 0.3095947E+00 ( 8.425eV)0 0.2978600E+00 ( 8.1.5eV)0 0.2978599E+00 ( 8.1.5eV)0 0.2481092E+00 ( 6.751eV)0 0.2481091E+00 ( 6.751eV)0 0.1731322E+00 ( 4.7 1eV)0 0.1596107E+00 ( 4.343eV)0 0.1596106E+00 ( 4.343eV)0 0.7507436E-01 ( 20043eV)0 0.2107350E-02 ( 0.057eV)0 -09032324E-01 ( -2.458eV)0 -09032324E-01 ( -2.458eV)0 -02403179E+00 ( -6.539eV)0 oBrillou i zont porin: 214 pathlength= 33.277858 k =< 0363 0727 0.91> . 0 =< 0342 0684 0.86> 0 orbistase di2ies:0 0.1537947E+01 ( 41.850eV)0 0.1537239E+01 ( 41.831eV)0 0.1403592E+01 ( 380194eV)0 0.1358624E+01 ( 360970eV)0 0.1332531E+01 ( 360260eV)0 0.1302890E+01 ( 350454eV)0 0.1293645E+01 ( 350202eV)0 0.1267698E+01 ( 34.496eV)0 0.1248270E+01 ( 33.967eV)0 0.1170428E+01 ( 31.849eV)0 0.1052148E+01 ( 28.631eV)0 0.1051615E+01 ( 28.616eV)0 0.1.20119E+01 ( 27.759eV)0 0.1006083E+01 ( 27.377eV)0 0.9993028E+00 ( 27.193eV)0 0.9766215E+00 ( 26.575eV)0 0.9478728E+00 ( 25.793eV)0 0.9372004E+00 ( 25.503eV)0 0.8939176E+00 ( 240325eV)0 0.8896327E+00 ( 24.208eV)0 0.8526479E+00 ( 23.202eV)0 0.8337356E+00 ( 22.687eV)0 0.7974765E+00 ( 21.701eV)0 0.7718662E+00 ( 21.004eV)0 0.7520708E+00 ( 20.465eV)0 0.7503510E+00 ( 20.418eV)0 0.4461963E+00 ( 120142eV)0 0.3613339E+00 ( 9.832eV)0 0.3338204E+00 ( 90084eV)0 0.3181845E+00 ( 8.658eV)0 0.3012692E+00 ( 8.198eV)0 0.2769037E+00 ( 7.535eV)0 0.2744781E+00 ( 7.469eV)0 0.2320660E+00 ( 6.315eV)0 0.1853665E+00 ( 50044eV)0 0.1807285E+00 ( 4.918eV)0 0.1337671E+00 ( 3.640eV)0 0.7453547E-01 ( 20028eV)0 -0.8974901E-02 ( -0244eV)0 -0.7321607E-01 ( -1.992eV)0 -0.1300685E+00 ( -3.539eV)0 -02206503E+00 ( -6.004eV)0 oBrillou i zont porin: 215 pathlength= 33.363388 k =< 0455 0727 0.91> . 0 =< 0428 0684 0.86> 0 orbistase di2ies:0 0.1485810E+01 ( 40.431eV)0 0.1475164E+01 ( 400142eV)0 0.1378138E+01 ( 37.501eV)0 0.1365498E+01 ( 37.157eV)0 0.1312630E+01 ( 35.719eV)0 0.1303477E+01 ( 35.470eV)0 0.1297419E+01 ( 35.305eV)0 0.1276790E+01 ( 34.744eV)0 0.1195964E+01 ( 32.544eV)0 0.1161952E+01 ( 31.619eV)0 0.1052314E+01 ( 28.635eV)0 0.1043296E+01 ( 28.390eV)0 0.1026024E+01 ( 27.920eV)0 0.9889734E+00 ( 26.912eV)0 0.9873183E+00 ( 26.867eV)0 0.9589496E+00 ( 26.095eV)0 0.9433676E+00 ( 25.671eV)0 0.9225172E+00 ( 25.103eV)0 0.9017826E+00 ( 240539eV)0 0.8876560E+00 ( 240155eV)0 0.8699920E+00 ( 23.674eV)0 0.8587046E+00 ( 23.367eV)0 0.8319400E+00 ( 22.638eV)0 0.7898660E+00 ( 21.494eV)0 0.7660955E+00 ( 20.847eV)0 0.7587832E+00 ( 20.648eV)0 0.4153720E+00 ( 11.303eV)0 0.3759008E+00 ( 10.229eV)0 0.3318553E+00 ( 9.030eV)0 0.3156828E+00 ( 8.590eV)0 0.3084497E+00 ( 8.393eV)0 0.3038788E+00 ( 8.269eV)0 0.2418424E+00 ( 6.581eV)0 0.2134260E+00 ( 50808eV)0 0.2122284E+00 ( 50775eV)0 0.1953013E+00 ( 50314eV)0 0.1085883E+00 ( 20955eV)0 0.8748297E-01 ( 20381eV)0 -02961190E-01 ( -0.806eV)0 -0.5240247E-01 ( -1.426eV)0 -0.1652876E+00 ( -4.498eV)0 -0.1955744E+00 ( -5.322eV)0 oBrillou i zont porin: 216 pathlength= 33.448919 k =< 0545 0727 0.91> . 0 =< 0513 0684 0.86> 0 orbistase di2ies:0 0.1485810E+01 ( 40.431eV)0 0.1475164E+01 ( 400142eV)0 0.1378138E+01 ( 37.501eV)0 0.1365498E+01 ( 37.157eV)0 0.1312630E+01 ( 35.719eV)0 0.1303477E+01 ( 35.470eV)0 0.1297418E+01 ( 35.305eV)0 0.1276791E+01 ( 34.744eV)0 0.1195964E+01 ( 32.544eV)0 0.1161952E+01 ( 31.619eV)0 0.1052314E+01 ( 28.635eV)0 0.1043296E+01 ( 28.390eV)0 0.1026025E+01 ( 27.920eV)0 0.9889733E+00 ( 26.912eV)0 0.9873176E+00 ( 26.866eV)0 0.9589523E+00 ( 26.095eV)0 0.9433648E+00 ( 25.670eV)0 0.9225171E+00 ( 250103eV)0 0.9017825E+00 ( 24.539eV)0 0.8876560E+00 ( 240155eV)0 0.8699922E+00 ( 23.674eV)0 0.8587045E+00 ( 23.367eV)0 0.8319403E+00 ( 220638eV)0 0.7898659E+00 ( 21.494eV)0 0.7660955E+00 ( 20.847eV)0 0.7587832E+00 ( 20.648eV)0 0.4153720E+00 ( 11.303eV)0 0.3759012E+00 ( 1 0229eV)0 0.3318554E+00 ( 90030eV)0 0.3156839E+00 ( 8.590eV)0 0.3084492E+00 ( 8.393eV)0 0.3038791E+00 ( 8.269eV)0 0.2418426E+00 ( 6.581eV)0 0.2134256E+00 ( 50808eV)0 0.2122279E+00 ( 50775eV)0 0.1953010E+00 ( 50314eV)0 0.1085886E+00 ( 20955eV)0 0.8748292E-01 ( 20381eV)0 -02961169E-01 ( -0.806eV)0 -0.5240253E-01 ( -1.426eV)0 -0.1652876E+00 ( -4.498eV)0 -0.1955744E+00 ( -5.322eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 217 == 0 = OoptimisingBrillou i Zont Porin: 218 == 0 = OoptimisingBrillou i Zont Porin: 219 == 0 = OoptimisingBrillou i Zont Porin: 220 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0982724E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0100873E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0100748E-03 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0970850E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 217 pathlength= 33.534450 k =< 0636 0727 0.91> . 0 =< 0599 0684 0.86> 0 orbistase di2ies:0 0.1537239E+01 ( 41.831eV)0 0.1454537E+01 ( 39.580eV)0 0.1403591E+01 ( 380194eV)0 0.1358624E+01 ( 360970eV)0 0.1332530E+01 ( 360260eV)0 0.1302892E+01 ( 35.454eV)0 0.1293644E+01 ( 350202eV)0 0.1267698E+01 ( 34.496eV)0 0.1248270E+01 ( 33.967eV)0 0.1170428E+01 ( 31.849eV)0 0.1052148E+01 ( 28.631eV)0 0.1051616E+01 ( 28.616eV)0 0.1.20119E+01 ( 27.759eV)0 0.1006083E+01 ( 27.377eV)0 0.9993027E+00 ( 27.193eV)0 0.9766212E+00 ( 26.575eV)0 0.9478737E+00 ( 25.793eV)0 0.9372005E+00 ( 25.503eV)0 0.8939180E+00 ( 240325eV)0 0.8896322E+00 ( 240208eV)0 0.8526481E+00 ( 23.202eV)0 0.8337349E+00 ( 220687eV)0 0.7974763E+00 ( 21.701eV)0 0.7718665E+00 ( 21.004eV)0 0.7520704E+00 ( 20.465eV)0 0.7503508E+00 ( 20.418eV)0 0.4461961E+00 ( 120142eV)0 0.3613339E+00 ( 9.832eV)0 0.3338207E+00 ( 9.084eV)0 0.3181845E+00 ( 8.658eV)0 0.3012692E+00 ( 8.198eV)0 0.2769039E+00 ( 7.535eV)0 0.2744783E+00 ( 7.469eV)0 0.2320658E+00 ( 6.315eV)0 0.1853659E+00 ( 50044eV)0 0.1807285E+00 ( 4.918eV)0 0.1337672E+00 ( 3.640eV)0 0.7453582E-01 ( 20028eV)0 -0.8975228E-02 ( -0244eV)0 -0.7321588E-01 ( -1.992eV)0 -0.1300685E+00 ( -3.539eV)0 -02206504E+00 ( -60004eV)0 oBrillou i zont porin: 218 pathlength= 33.619980 k =< 0727 0727 0.91> . 0 =< 0684 0684 0.86> 0 orbistase di2ies:0 0.1460661E+01 ( 39.747eV)0 0.1423124E+01 ( 380725eV)0 0.1372300E+01 ( 37.342eV)0 0.1353831E+01 ( 360840eV)0 0.1353830E+01 ( 360840eV)0 0.1295834E+01 ( 350262eV)0 0.1295834E+01 ( 350262eV)0 0.1283643E+01 ( 34.930eV)0 0.1280496E+01 ( 34.844eV)0 0.1200873E+01 ( 32.678eV)0 0.1066724E+01 ( 29.027eV)0 0.1.50755E+01 ( 28.593eV)0 0.1.50755E+01 ( 28.593eV)0 0.1.32433E+01 ( 28.094eV)0 0.1018736E+01 ( 270721eV)0 0.9708327E+00 ( 26.418eV)0 0.9708327E+00 ( 26.418eV)0 0.94.5010E+00 ( 25.593eV)0 0.8662400E+00 ( 23.572eV)0 0.8662395E+00 ( 23.572eV)0 0.8178893E+00 ( 220256eV)0 0.8145590E+00 ( 22.165eV)0 0.7682827E+00 ( 20.906eV)0 0.7468806E+00 ( 2 0324eV)0 0.7468805E+00 ( 20.324eV)0 0.7272514E+00 ( 19.790eV)0 0.4639634E+00 ( 120625eV)0 0.3910897E+00 ( 10.642eV)0 0.3111696E+00 ( 8.467eV)0 0.3095955E+00 ( 8.425eV)0 0.2978601E+00 ( 8.1.5eV)0 0.2978595E+00 ( 8.1.5eV)0 0.2481094E+00 ( 6.751eV)0 0.2481092E+00 ( 6.751eV)0 0.1731324E+00 ( 4.7 1eV)0 0.1596111E+00 ( 4.343eV)0 0.1596107E+00 ( 4.343eV)0 0.7507479E-01 ( 20043eV)0 0.2107599E-02 ( 0.057eV)0 -09032303E-01 ( -2.458eV)0 -09032303E-01 ( -2.458eV)0 -02403178E+00 ( -6.539eV)0 oBrillou i zont porin: 219 pathlength= 33.705511 k =< 0818 0727 0.91> . 0 =< 0770 0684 0.86> 0 orbistase di2ies:0 0.1628037E+01 ( 44.301eV)0 0.1401966E+01 ( 38.150eV)0 0.1398719E+01 ( 38.061eV)0 0.1367269E+01 ( 37.206eV)0 0.1356248E+01 ( 36.906eV)0 0.1323247E+01 ( 360008eV)0 0.1286439E+01 ( 35.006eV)0 0.1286367E+01 ( 35.004eV)0 0.1275588E+01 ( 34.7 1eV)0 0.1239182E+01 ( 330720eV)0 0.1083105E+01 ( 290473eV)0 0.1082604E+01 ( 29.459eV)0 0.1049547E+01 ( 28.560eV)0 0.1037926E+01 ( 28.244eV)0 0.1025972E+01 ( 27.918eV)0 0.1015403E+01 ( 27.631eV)0 0.10.9105E+01 ( 27.459eV)0 0.8816515E+00 ( 23.991eV)0 0.8427631E+00 ( 220933eV)0 0.8222788E+00 ( 220376eV)0 0.8088264E+00 ( 22.009eV)0 0.8053371E+00 ( 21.915eV)0 0.7435102E+00 ( 20.232eV)0 0.7434540E+00 ( 20.231eV)0 0.7248088E+00 ( 19.723eV)0 0.7067732E+00 ( 19.232eV)0 0.4669449E+00 ( 120706eV)0 0.4176154E+00 ( 110363eV)0 0.3459813E+00 ( 9.415eV)0 0.2982044E+00 ( 8.115eV)0 0.2921549E+00 ( 7.950eV)0 0.2749793E+00 ( 7.483eV)0 0.26.9652E+00 ( 7.101eV)0 0.2181938E+00 ( 5.937eV)0 0.1817339E+00 ( 4.945eV)0 0.1775137E+00 ( 4.830eV)0 0.1305592E+00 ( 3.553eV)0 0.8540375E-01 ( 20324eV)0 0.2415257E-02 ( 0.066eV)0 -04671760E-01 ( -1.271eV)0 -01029152E+00 ( -2.800eV)0 -02544406E+00 ( -60924eV)0 oBrillou i zont porin: 220 pathlength= 33.791.42 k =< 0909 0727 0.91> . 0 =< 0855 0684 0.86> 0 orbistase di2ies:0 0.1591407E+01 ( 43.305eV)0 0.1591407E+01 ( 43.305eV)0 0.1371674E+01 ( 370325eV)0 0.1371674E+01 ( 370325eV)0 0.1369142E+01 ( 37.257eV)0 0.1325517E+01 ( 360069eV)0 0.1282214E+01 ( 34.891eV)0 0.1282214E+01 ( 34.891eV)0 0.1277123E+01 ( 34.753eV)0 0.1270866E+01 ( 34.582eV)0 0.1093363E+01 ( 29.752eV)0 0.1093363E+01 ( 29.752eV)0 0.1049930E+01 ( 28.570eV)0 0.1047274E+01 ( 28.498eV)0 0.1045119E+01 ( 28.439eV)0 0.1045119E+01 ( 28.439eV)0 0.1014959E+01 ( 27.619eV)0 0.8279563E+00 ( 220530eV)0 0.8279557E+00 ( 220530eV)0 0.8070621E+00 ( 21.961eV)0 0.8061457E+00 ( 21.937eV)0 0.7900233E+00 ( 21.498eV)0 0.7418294E+00 ( 20.186eV)0 0.7418286E+00 ( 20.186eV)0 0.7175539E+00 ( 19.526eV)0 0.6817625E+00 ( 18.552eV)0 0.4618476E+00 ( 120568eV)0 0.4306296E+00 ( 110718eV)0 0.3814194E+00 ( 10.379eV)0 0.2967825E+00 ( 8.076eV)0 0.2741140E+00 ( 7.459eV)0 0.2633110E+00 ( 7.165eV)0 0.2633096E+00 ( 7.165eV)0 0.1973043E+00 ( 50369eV)0 0.1973023E+00 ( 50369eV)0 0.1954879E+00 ( 50320eV)0 0.9316125E-01 ( 20535eV)0 0.9316090E-01 ( 20535eV)0 -03898983E-03 ( -0011eV)0 -03900237E-03 ( -0011eV)0 -01105966E+00 ( -3.010eV)0 -02629463E+00 ( -70155eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 221 == 0 = OoptimisingBrillou i Zont Porin: 222 == 0 = OoptimisingBrillou i Zont Porin: 223 == 0 = OoptimisingBrillou i Zont Porin: 224 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0193245E-03 ( -04 1998E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0192295E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0193512E-03 ( -04 1998E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0188759E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 221 pathlength= 34.650614 k =< 0.00 0818 0.91> . 0 =< 0.00 0770 0.86> 0 orbistase di2ies:0 0.1714778E+01 ( 46.662eV)0 0.1446325E+01 ( 39.357eV)0 0.1384693E+01 ( 37.680eV)0 0.1378967E+01 ( 370524eV)0 0.1352520E+01 ( 360804eV)0 0.1349461E+01 ( 360721eV)0 0.1344103E+01 ( 36.575eV)0 0.1331416E+01 ( 360230eV)0 0.1310812E+01 ( 35.669eV)0 0.1249645E+01 ( 340.05eV)0 0.1114932E+01 ( 30.339eV)0 0.1114551E+01 ( 30.329eV)0 0.1100875E+01 ( 290957eV)0 0.1.98621E+01 ( 290895eV)0 0.1089633E+01 ( 29.651eV)0 0.1087757E+01 ( 29.600eV)0 0.1019663E+01 ( 27.747eV)0 0.7684081E+00 ( 20.910eV)0 0.7665915E+00 ( 20.860eV)0 0.7613177E+00 ( 20.717eV)0 0.7475147E+00 ( 20.341eV)0 0.7433029E+00 ( 20.226eV)0 0.7162635E+00 ( 19.491eV)0 0.7153907E+00 ( 19.467eV)0 0.7055725E+00 ( 19.200eV)0 0.6759479E+00 ( 18.394eV)0 0.4875747E+00 ( 130268eV)0 0.4533491E+00 ( 120336eV)0 0.4417243E+00 ( 120020eV)0 0.2747607E+00 ( 7.477eV)0 0.2714669E+00 ( 7.387eV)0 0.27.9173E+00 ( 7.372eV)0 0.2514927E+00 ( 6.844eV)0 0.2458714E+00 ( 6.691eV)0 0.2147035E+00 ( 50842eV)0 0.1446836E+00 ( 3.937eV)0 0.9189750E-01 ( 20501eV)0 0.4398922E-01 ( 1.197eV)0 0.3715983E-01 ( 1.011eV)0 -01210634E-01 ( -0.329eV)0 -06791844E-01 ( -1.848eV)0 -02800404E+00 ( -7.620eV)0 oBrillou i zont porin: 222 pathlength= 34.736145 k =< 0.91 0818 0.91> . 0 =< 0.86 0770 0.86> 0 orbistase di2ies:0 0.1677422E+01 ( 450645eV)0 0.1617622E+01 ( 440.18eV)0 0.1381197E+01 ( 37.585eV)0 0.1381197E+01 ( 37.585eV)0 0.1376416E+01 ( 37.454eV)0 0.1339054E+01 ( 36.438eV)0 0.1335355E+01 ( 36.337eV)0 0.1314171E+01 ( 35.761eV)0 0.1314171E+01 ( 35.761eV)0 0.1252788E+01 ( 34.090eV)0 0.11.9119E+01 ( 30.181eV)0 0.11.9119E+01 ( 30.181eV)0 0.1089615E+01 ( 290650eV)0 0.1086679E+01 ( 29.570eV)0 0.1086679E+01 ( 29.570eV)0 0.1085150E+01 ( 29.529eV)0 0.1023037E+01 ( 27.838eV)0 0.7749627E+00 ( 21.088eV)0 0.7749627E+00 ( 21.088eV)0 0.7686647E+00 ( 20.917eV)0 0.7631923E+00 ( 20.768eV)0 0.7572288E+00 ( 20.605eV)0 0.7258276E+00 ( 19.751eV)0 0.7051412E+00 ( 19.188eV)0 0.7051411E+00 ( 19.188eV)0 0.6826330E+00 ( 18.576eV)0 0.4831560E+00 ( 13.147eV)0 0.4628174E+00 ( 120594eV)0 0.4172137E+00 ( 110353eV)0 0.2832756E+00 ( 7.708eV)0 0.2738150E+00 ( 7.451eV)0 0.2738150E+00 ( 7.451eV)0 0.2546406E+00 ( 6.929eV)0 0.2193094E+00 ( 5.968eV)0 0.2193094E+00 ( 5.968eV)0 0.1439843E+00 ( 3.918eV)0 0.9192717E-01 ( 20501eV)0 0.9192714E-01 ( 20501eV)0 -0.1018643E-01 ( -0277eV)0 -0.1018643E-01 ( -0277eV)0 -0.6549413E-01 ( -1.782eV)0 -0.2771861E+00 ( -7.543eV)0 oBrillou i zont porin: 223 pathlength= 34.821675 k =< 0182 0818 0.91> . 0 =< 0171 0770 0.86> 0 orbistase di2ies:0 0.1631664E+01 ( 44.400eV)0 0.1557483E+01 ( 420382eV)0 0.14.0084E+01 ( 380099eV)0 0.137.969E+01 ( 37.306eV)0 0.137.968E+01 ( 37.306eV)0 0.1330005E+01 ( 36.192eV)0 0.1320943E+01 ( 35.945eV)0 0.1320942E+01 ( 35.945eV)0 0.1275671E+01 ( 34.713eV)0 0.1261918E+01 ( 34.339eV)0 0.1.96454E+01 ( 29.836eV)0 0.1.86514E+01 ( 29.566eV)0 0.1.86514E+01 ( 29.566eV)0 0.1.72665E+01 ( 29.189eV)0 0.1055075E+01 ( 28.710eV)0 0.1055075E+01 ( 28.710eV)0 0.1029148E+01 ( 28..05eV)0 0.8242507E+00 ( 22.429eV)0 0.7934997E+00 ( 21.592eV)0 0.7934996E+00 ( 21.592eV)0 0.7827643E+00 ( 21.300eV)0 0.7704774E+00 ( 20.966eV)0 0.7445498E+00 ( 20.260eV)0 0.7049897E+00 ( 19.184eV)0 0.7049897E+00 ( 19.184eV)0 0.7044894E+00 ( 19.170eV)0 0.4802132E+00 ( 13.067eV)0 0.4468116E+00 ( 120158eV)0 0.3823884E+00 ( 10.405eV)0 0.2889772E+00 ( 7.863eV)0 0.2826610E+00 ( 7.692eV)0 0.2826607E+00 ( 7.692eV)0 0.2341603E+00 ( 6.372eV)0 0.2341603E+00 ( 6.372eV)0 0.1931171E+00 ( 50255eV)0 0. 404207E+00 ( 3.821eV)0 0. 404203E+00 ( 3.821eV)0 0.9073945E-01 ( 20469eV)0 -04793816E-02 ( -0130eV)0 -05832018E-01 ( -1.587eV)0 -05832023E-01 ( -1.587eV)0 -02686406E+00 ( -7.310eV)0 oBrillou i zont porin: 224 pathlength= 34.907206 k =< 0273 0818 0.91> . 0 =< 0257 0770 0.86> 0 orbistase di2ies:0 0.1595659E+01 ( 430420eV)0 0. 401966E+01 ( 38.150eV)0 0.1398719E+01 ( 38.061eV)0 0.1367269E+01 ( 37.206eV)0 0.1356247E+01 ( 360906eV)0 0.1323247E+01 ( 360008eV)0 0.1286439E+01 ( 35.006eV)0 0.1286363E+01 ( 35.004eV)0 0.1275592E+01 ( 34.7 1eV)0 0.1239182E+01 ( 330720eV)0 0.1083105E+01 ( 290473eV)0 0.1082604E+01 ( 29.459eV)0 0.1049545E+01 ( 28.560eV)0 0.1037926E+01 ( 28.244eV)0 0.1025972E+01 ( 27.918eV)0 0.1015404E+01 ( 27.631eV)0 0.10.9105E+01 ( 27.459eV)0 0.8816515E+00 ( 23.991eV)0 0.8427631E+00 ( 220933eV)0 0.8222789E+00 ( 220376eV)0 0.8088264E+00 ( 22.009eV)0 0.8053371E+00 ( 21.915eV)0 0.7435102E+00 ( 20.232eV)0 0.7434540E+00 ( 20.231eV)0 0.7248089E+00 ( 19.723eV)0 0.7067733E+00 ( 19.232eV)0 0.4669451E+00 ( 120706eV)0 0.4176154E+00 ( 110363eV)0 0.3459813E+00 ( 9.415eV)0 0.2982044E+00 ( 8.115eV)0 0.2921551E+00 ( 7.950eV)0 0.2749792E+00 ( 7.483eV)0 0.26.9651E+00 ( 7.101eV)0 0.2181938E+00 ( 5.937eV)0 0.1817340E+00 ( 4.945eV)0 0.1775136E+00 ( 4.830eV)0 0.1305594E+00 ( 3.553eV)0 0.8540375E-01 ( 20324eV)0 0.2415304E-02 ( 0.066eV)0 -04671759E-01 ( -1.271eV)0 -01029152E+00 ( -2.800eV)0 -02544406E+00 ( -60924eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 225 == 0 = OoptimisingBrillou i Zont Porin: 226 == 0 = OoptimisingBrillou i Zont Porin: 227 == 0 = OoptimisingBrillou i Zont Porin: 228 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0100109E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0111027E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0100127E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0106177E-03 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 225 pathlength= 34.992737 k =< 0363 0818 0.91> . 0 =< 0342 0770 0.86> 0 orbistase di2ies:0 0.1567959E+01 ( 420667eV)0 0.1436934E+01 ( 39.101eV)0 0.1389394E+01 ( 370808eV)0 0.1366799E+01 ( 37.193eV)0 0.1342559E+01 ( 360533eV)0 0.1312523E+01 ( 35.716eV)0 0.1294168E+01 ( 35.216eV)0 0.1263368E+01 ( 34.378eV)0 0.1242678E+01 ( 33.815eV)0 0.1208952E+01 ( 32.898eV)0 0.1072765E+01 ( 290192eV)0 0.1062171E+01 ( 28.903eV)0 0.1003974E+01 ( 27.320eV)0 0.1000481E+01 ( 27.225eV)0 0.9904232E+00 ( 26.951eV)0 0.9722051E+00 ( 26.455eV)0 0.9622242E+00 ( 26.184eV)0 0.9388228E+00 ( 25.547eV)0 0.8916455E+00 ( 24.263eV)0 0.8601137E+00 ( 23.405eV)0 0.8521286E+00 ( 23.188eV)0 0.8435925E+00 ( 220956eV)0 0.7938717E+00 ( 21.603eV)0 0.7633655E+00 ( 20.772eV)0 0.7353093E+00 ( 20.009eV)0 0.7110882E+00 ( 19.350eV)0 0.4399524E+00 ( 110972eV)0 0.3860470E+00 ( 10.505eV)0 0.3235935E+00 ( 8.805eV)0 0.3104100E+00 ( 8.447eV)0 0.2949702E+00 ( 8.027eV)0 0.2860122E+00 ( 7.783eV)0 0.2677960E+00 ( 7.287eV)0 0.2151201E+00 ( 50854eV)0 0.2074282E+00 ( 50644eV)0 0.1760347E+00 ( 4.790eV)0 0.1136910E+00 ( 3.094eV)0 0.7833840E-01 ( 20132eV)0 0.6794117E-02 ( 0.185eV)0 -03144046E-01 ( -0856eV)0 -01432524E+00 ( -3.898eV)0 -0.2346603E+00 ( -6.385eV)0 oBrillou i zont porin: 226 pathlength= 35.078267 k =< 0455 0818 0.91> . 0 =< 0428 0770 0.86> 0 orbistase di2ies:0 0.1544653E+01 ( 420032eV)0 0.1539127E+01 ( 41.882eV)0 0.1376736E+01 ( 37.463eV)0 0.1369585E+01 ( 37.269eV)0 0.1329306E+01 ( 360173eV)0 0.1312711E+01 ( 35.721eV)0 0. 291216E+01 ( 35.136eV)0 0.1270497E+01 ( 34.572eV)0 0.1206769E+01 ( 32.838eV)0 0.1194950E+01 ( 32.516eV)0 0.1.49103E+01 ( 28.548eV)0 0.1025601E+01 ( 27.908eV)0 0.1006085E+01 ( 27.377eV)0 0.9766940E+00 ( 26.577eV)0 0.9561097E+00 ( 26.017eV)0 0.9541568E+00 ( 25.963eV)0 0.9287807E+00 ( 25.274eV)0 0.9220334E+00 ( 25.090eV)0 0.9047754E+00 ( 24.620eV)0 0.9024623E+00 ( 24.557eV)0 0.8863785E+00 ( 24.120eV)0 0.8839714E+00 ( 24.054eV)0 0.8423603E+00 ( 220922eV)0 0.8128476E+00 ( 22.119eV)0 0.7262034E+00 ( 19.761eV)0 0.7177789E+00 ( 19.532eV)0 0.4030951E+00 ( 10.969eV)0 0.3614941E+00 ( 9.837eV)0 0.3552208E+00 ( 9.666eV)0 0.3258246E+00 ( 8.866eV)0 0.2768877E+00 ( 7.535eV)0 0.2759979E+00 ( 7.510eV)0 0.2681439E+00 ( 7.297eV)0 0.2455532E+00 ( 6.682eV)0 0.1964395E+00 ( 5.345eV)0 0.1844088E+00 ( 5.018eV)0 0.9471487E-01 ( 20577eV)0 0.8058174E-01 ( 20193eV)0 0.9251175E-03 ( 0.25eV)0 -01420682E-01 ( -0387eV)0 -0.1788673E+00 ( -4.867eV)0 -0.2094142E+00 ( -50698eV)0 oBrillou i zont porin: 227 pathlength= 35.163798 k =< 0545 0818 0.91> . 0 =< 0513 0770 0.86> 0 orbistase di2ies:0 0.1544653E+01 ( 420032eV)0 0.1485200E+01 ( 400415eV)0 0.1376736E+01 ( 37.463eV)0 0.1369585E+01 ( 37.269eV)0 0.1329306E+01 ( 360173eV)0 0.1312713E+01 ( 35.721eV)0 0. 291216E+01 ( 35.136eV)0 0.1270495E+01 ( 340572eV)0 0.1206769E+01 ( 32.838eV)0 0.1194950E+01 ( 32.516eV)0 0.1.49104E+01 ( 28.548eV)0 0.1025601E+01 ( 27.908eV)0 0.1006085E+01 ( 27.377eV)0 0.9766936E+00 ( 26.577eV)0 0.9561092E+00 ( 26.017eV)0 0.9541581E+00 ( 25.963eV)0 0.9287802E+00 ( 25.274eV)0 0.9220335E+00 ( 25.090eV)0 0.9047749E+00 ( 24.620eV)0 0.9024665E+00 ( 24.558eV)0 0.8863743E+00 ( 24.120eV)0 0.8839713E+00 ( 24.054eV)0 0.8423603E+00 ( 220922eV)0 0.8128478E+00 ( 220119eV)0 0.7262033E+00 ( 19.761eV)0 0.7177793E+00 ( 19.532eV)0 0.4030949E+00 ( 10.969eV)0 0.3614943E+00 ( 9.837eV)0 0.3552203E+00 ( 9.666eV)0 0.3258242E+00 ( 8.866eV)0 0.2768884E+00 ( 7.535eV)0 0.2759977E+00 ( 7.510eV)0 0.2681436E+00 ( 7.297eV)0 0.2455532E+00 ( 6.682eV)0 0.1964393E+00 ( 50345eV)0 0.1844086E+00 ( 50018eV)0 0.9471420E-01 ( 20577eV)0 0.8058212E-01 ( 20193eV)0 0.9250750E-03 ( 0.25eV)0 -01420559E-01 ( -0387eV)0 -0.1788673E+00 ( -4.867eV)0 -0.2094142E+00 ( -50698eV)0 oBrillou i zont porin: 228 pathlength= 35.249329 k =< 0636 0818 0.91> . 0 =< 0599 0770 0.86> 0 orbistase di2ies:0 0.1591701E+01 ( 430313eV)0 0.1514396E+01 ( 41.209eV)0 0.1389393E+01 ( 37.808eV)0 0.1366799E+01 ( 37.193eV)0 0.1342560E+01 ( 360533eV)0 0.1312522E+01 ( 35.716eV)0 0.1294169E+01 ( 35.216eV)0 0.1263368E+01 ( 34.378eV)0 0.1242678E+01 ( 33.815eV)0 0.1208952E+01 ( 32.898eV)0 0.1072765E+01 ( 290192eV)0 0.1062172E+01 ( 28.903eV)0 0.1003974E+01 ( 27.320eV)0 0.1000481E+01 ( 27.225eV)0 0.9904223E+00 ( 26.951eV)0 0.9722052E+00 ( 26.455eV)0 0.9622239E+00 ( 26.184eV)0 0.9388237E+00 ( 25.547eV)0 0.8916456E+00 ( 240263eV)0 0.8601137E+00 ( 23.405eV)0 0.8521375E+00 ( 23.188eV)0 0.8435837E+00 ( 22.955eV)0 0.7938716E+00 ( 21.603eV)0 0.7633654E+00 ( 20.772eV)0 0.7353095E+00 ( 20.009eV)0 0.7110882E+00 ( 19.350eV)0 0.4399521E+00 ( 110972eV)0 0.3860471E+00 ( 10.505eV)0 0.3235938E+00 ( 8.806eV)0 0.3104101E+00 ( 8.447eV)0 0.2949702E+00 ( 8.027eV)0 0.2860120E+00 ( 7.783eV)0 0.2677961E+00 ( 7.287eV)0 0.2151198E+00 ( 5.854eV)0 0.2074273E+00 ( 50644eV)0 0.1760344E+00 ( 4.790eV)0 0.1136921E+00 ( 3.094eV)0 0.7833841E-01 ( 20132eV)0 0.6794493E-02 ( 0.185eV)0 -03144081E-01 ( -0856eV)0 -01432524E+00 ( -3.898eV)0 -0.2346602E+00 ( -6.385eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 229 == 0 = OoptimisingBrillou i Zont Porin: 230 == 0 = OoptimisingBrillou i Zont Porin: 231 == 0 = OoptimisingBrillou i Zont Porin: 232 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0954712E-04 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0914616E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0991613E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0182952E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 229 pathlength= 35.334859 k =< 0727 0818 0.91> . 0 =< 0684 0770 0.86> 0 orbistase di2ies:0 0.1628036E+01 ( 44.301eV)0 0.1520881E+01 ( 41.386eV)0 0.1401965E+01 ( 38.150eV)0 0.1367269E+01 ( 37.206eV)0 0.1356246E+01 ( 360906eV)0 0.1323248E+01 ( 36.008eV)0 0.1286439E+01 ( 35.006eV)0 0.1286367E+01 ( 35.004eV)0 0.1275589E+01 ( 34.7 1eV)0 0.1239183E+01 ( 330720eV)0 0.1083105E+01 ( 290473eV)0 0.1082604E+01 ( 29.459eV)0 0.1049545E+01 ( 28.560eV)0 0.1037926E+01 ( 28.244eV)0 0.1025971E+01 ( 27.918eV)0 0.1015405E+01 ( 27.631eV)0 0.10.9106E+01 ( 270459eV)0 0.8816518E+00 ( 23.991eV)0 0.8427632E+00 ( 220933eV)0 0.8222789E+00 ( 220376eV)0 0.8088262E+00 ( 220009eV)0 0.8053376E+00 ( 21.915eV)0 0.7435102E+00 ( 20.232eV)0 0.7434540E+00 ( 20.231eV)0 0.7248087E+00 ( 19.723eV)0 0.7067733E+00 ( 19.232eV)0 0.4669451E+00 ( 120706eV)0 0.4176155E+00 ( 110363eV)0 0.3459815E+00 ( 9.415eV)0 0.2982036E+00 ( 8.115eV)0 0.2921549E+00 ( 7.950eV)0 0.2749792E+00 ( 7.483eV)0 0.26.9660E+00 ( 7.101eV)0 0.2181939E+00 ( 50937eV)0 0.1817341E+00 ( 4.945eV)0 0.1775135E+00 ( 4.830eV)0 0.1305596E+00 ( 3.553eV)0 0.8540413E-01 ( 20324eV)0 0.2415593E-02 ( 0.066eV)0 -04671755E-01 ( -1.271eV)0 -01029151E+00 ( -2.800eV)0 -02544404E+00 ( -60924eV)0 oBrillou i zont porin: 230 pathlength= 35.420390 k =< 0818 0818 0.91> . 0 =< 0770 0770 0.86> 0 orbistase di2ies:0 0.1557483E+01 ( 420382eV)0 0.14.0084E+01 ( 380099eV)0 0.1383330E+01 ( 37.643eV)0 0.137.969E+01 ( 37.306eV)0 0.137.969E+01 ( 37.306eV)0 0.1330005E+01 ( 36.192eV)0 0.1320942E+01 ( 35.945eV)0 0.1320942E+01 ( 35.945eV)0 0.1275671E+01 ( 34.713eV)0 0.1261918E+01 ( 34.339eV)0 0.1.96454E+01 ( 29.836eV)0 0.1.86514E+01 ( 29.566eV)0 0.1.86514E+01 ( 29.566eV)0 0.1.72664E+01 ( 29.189eV)0 0.1055075E+01 ( 28.710eV)0 0.1055075E+01 ( 28.710eV)0 0.1029148E+01 ( 28..05eV)0 0.8242509E+00 ( 220429eV)0 0.7934998E+00 ( 21.592eV)0 0.7934993E+00 ( 21.592eV)0 0.7827652E+00 ( 21.300eV)0 0.7704767E+00 ( 20.966eV)0 0.7445498E+00 ( 20.260eV)0 0.7049900E+00 ( 19.184eV)0 0.7049896E+00 ( 19.184eV)0 0.7044892E+00 ( 19.170eV)0 0.4802130E+00 ( 13.067eV)0 0.4468117E+00 ( 120158eV)0 0.3823883E+00 ( 10.405eV)0 0.2889770E+00 ( 7.863eV)0 0.2826611E+00 ( 7.692eV)0 0.2826608E+00 ( 7.692eV)0 0.2341607E+00 ( 6.372eV)0 0.2341604E+00 ( 6.372eV)0 0.1931169E+00 ( 50255eV)0 0. 404203E+00 ( 3.821eV)0 0. 404202E+00 ( 3.821eV)0 0.9073955E-01 ( 20469eV)0 -04793445E-02 ( -0130eV)0 -05832017E-01 ( -1.587eV)0 -05832022E-01 ( -1.587eV)0 -02686406E+00 ( -7.310eV)0 oBrillou i zont porin: 231 pathlength= 35.505921 k =< 0909 0818 0.91> . 0 =< 0855 0770 0.86> 0 orbistase di2ies:0 0.1677422E+01 ( 450645eV)0 0.1427134E+01 ( 380835eV)0 0.1381197E+01 ( 37.585eV)0 0.1381197E+01 ( 37.585eV)0 0.1376416E+01 ( 37.454eV)0 0.1339054E+01 ( 36.438eV)0 0.1335355E+01 ( 36.337eV)0 0.1314171E+01 ( 35.761eV)0 0.1314171E+01 ( 35.761eV)0 0.1252788E+01 ( 34.090eV)0 0.11.9119E+01 ( 30.181eV)0 0.11.9117E+01 ( 30.181eV)0 0.1089615E+01 ( 290650eV)0 0.1086681E+01 ( 29.570eV)0 0.1086679E+01 ( 29.570eV)0 0.1085151E+01 ( 29.529eV)0 0.1023037E+01 ( 27.838eV)0 0.7749629E+00 ( 21.088eV)0 0.7749627E+00 ( 21.088eV)0 0.7686643E+00 ( 20.917eV)0 0.7631928E+00 ( 20.768eV)0 0.7572288E+00 ( 20.605eV)0 0.7258275E+00 ( 19.751eV)0 0.7051412E+00 ( 19.188eV)0 0.7051411E+00 ( 19.188eV)0 0.6826330E+00 ( 18.576eV)0 0.4831558E+00 ( 13.147eV)0 0.4628178E+00 ( 120594eV)0 0.4172139E+00 ( 110353eV)0 0.2832757E+00 ( 7.708eV)0 0.2738151E+00 ( 7.451eV)0 0.2738149E+00 ( 7.451eV)0 0.2546407E+00 ( 6.929eV)0 0.2193096E+00 ( 50968eV)0 0.2193096E+00 ( 50968eV)0 0.1439844E+00 ( 3.918eV)0 0.9192717E-01 ( 20501eV)0 0.9192645E-01 ( 20501eV)0 -0.1018558E-01 ( -0277eV)0 -0.1018627E-01 ( -0277eV)0 -0.6549400E-01 ( -1.782eV)0 -0.2771860E+00 ( -7.543eV)0 oBrillou i zont porin: 232 pathlength= 36.365493 k =< 0.00 0909 0.91> . 0 =< 0.00 0855 0.86> 0 orbistase di2ies:0 0.1547625E+01 ( 420113eV)0 0.1442922E+01 ( 39.263eV)0 0. 404348E+01 ( 38.215eV)0 0.1385281E+01 ( 37.696eV)0 0.1376795E+01 ( 37.465eV)0 0.1376795E+01 ( 37.465eV)0 0.1359577E+01 ( 360996eV)0 0.1359577E+01 ( 360996eV)0 0.1343033E+01 ( 360546eV)0 0.1236266E+01 ( 33.641eV)0 0.1127906E+01 ( 30.692eV)0 0.1123125E+01 ( 30.562eV)0 0.1123125E+01 ( 30.562eV)0 0.1120881E+01 ( 30.501eV)0 0.1116534E+01 ( 30.383eV)0 0.1116534E+01 ( 30.383eV)0 0.1017340E+01 ( 27.683eV)0 0.7372903E+00 ( 20.063eV)0 0.7298937E+00 ( 19.862eV)0 0.7245538E+00 ( 19.716eV)0 0.7180637E+00 ( 19.540eV)0 0.7163742E+00 ( 19.494eV)0 0.7163742E+00 ( 19.494eV)0 0.6897009E+00 ( 18.768eV)0 0.6834511E+00 ( 18.598eV)0 0.6834511E+00 ( 18.598eV)0 0.4992558E+00 ( 13.586eV)0 0.4801925E+00 ( 13.067eV)0 0.4724029E+00 ( 120855eV)0 0.2723021E+00 ( 7.410eV)0 0.2650366E+00 ( 7.212eV)0 0.2650366E+00 ( 7.212eV)0 0.2635979E+00 ( 7.173eV)0 0.2635979E+00 ( 7.173eV)0 0.2403735E+00 ( 60541eV)0 0.8875819E-01 ( 20415eV)0 0.8875818E-01 ( 20415eV)0 0.37.8768E-01 ( 1.009eV)0 0.3416572E-01 ( 0.930eV)0 -0.1867344E-01 ( -0.508eV)0 -0.1867344E-01 ( -0.508eV)0 -0.2886193E+00 ( -70854eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 233 == 0 = OoptimisingBrillou i Zont Porin: 234 == 0 = OoptimisingBrillou i Zont Porin: 235 == 0 = OoptimisingBrillou i Zont Porin: 236 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0197938E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0197209E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0203744E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0102527E-03 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 233 pathlength= 36.451024 k =< 0.91 0909 0.91> . 0 =< 0.86 0855 0.86> 0 orbistase di2ies:0 0.1661236E+01 ( 450205eV)0 0.1410099E+01 ( 38.371eV)0 0.1410098E+01 ( 38.371eV)0 0.1382552E+01 ( 37.621eV)0 0.1382551E+01 ( 37.621eV)0 0.1382551E+01 ( 37.621eV)0 0.1343085E+01 ( 36.547eV)0 0.1343084E+01 ( 36.547eV)0 0.1343083E+01 ( 36.547eV)0 0.1240540E+01 ( 330757eV)0 0.1117596E+01 ( 30.412eV)0 0.1117595E+01 ( 30.412eV)0 0.1117589E+01 ( 30.411eV)0 0.1111368E+01 ( 30.242eV)0 0.1111363E+01 ( 30.242eV)0 0.1111362E+01 ( 30.242eV)0 0.1019783E+01 ( 27.750eV)0 0.7434817E+00 ( 20.231eV)0 0.7340670E+00 ( 19.975eV)0 0.7340670E+00 ( 19.975eV)0 0.7340669E+00 ( 19.975eV)0 0.7308122E+00 ( 19.887eV)0 0.7308108E+00 ( 19.887eV)0 0.6865974E+00 ( 18.683eV)0 0.6865967E+00 ( 18.683eV)0 0.6865967E+00 ( 18.683eV)0 0.4886987E+00 ( 13.298eV)0 0.4886985E+00 ( 13.298eV)0 0.4502291E+00 ( 120251eV)0 0.2750455E+00 ( 7.484eV)0 0.2750453E+00 ( 7.484eV)0 0.2750451E+00 ( 7.484eV)0 0.2438618E+00 ( 6.636eV)0 0.2438618E+00 ( 6.636eV)0 0.2438617E+00 ( 6.636eV)0 0.8972784E-01 ( 20442eV)0 0.8972764E-01 ( 20442eV)0 0.8972704E-01 ( 20442eV)0 -0.1650100E-01 ( -0.449eV)0 -0.1650139E-01 ( -0.449eV)0 -0.1650178E-01 ( -0.449eV)0 -0.2857566E+00 ( -7.776eV)0 oBrillou i zont porin: 234 pathlength= 36.536554 k =< 0182 0909 0.91> . 0 =< 0171 0855 0.86> 0 orbistase di2ies:0 0.1677422E+01 ( 450645eV)0 0.1617622E+01 ( 440.18eV)0 0.1381197E+01 ( 37.585eV)0 0.1381197E+01 ( 37.585eV)0 0.1376416E+01 ( 37.454eV)0 0.1339054E+01 ( 36.438eV)0 0.1335355E+01 ( 36.337eV)0 0.1314171E+01 ( 35.761eV)0 0.1314171E+01 ( 35.761eV)0 0.1252789E+01 ( 34.090eV)0 0.11.9119E+01 ( 30.181eV)0 0.11.9119E+01 ( 30.181eV)0 0.1089615E+01 ( 290650eV)0 0.1086679E+01 ( 29.570eV)0 0.1086679E+01 ( 29.570eV)0 0.1085151E+01 ( 29.529eV)0 0.1023037E+01 ( 27.838eV)0 0.7749629E+00 ( 21.088eV)0 0.7749628E+00 ( 21.088eV)0 0.7686648E+00 ( 20.917eV)0 0.7631924E+00 ( 20.768eV)0 0.7572288E+00 ( 20.605eV)0 0.7258282E+00 ( 19.751eV)0 0.7051413E+00 ( 19.188eV)0 0.7051412E+00 ( 19.188eV)0 0.6826331E+00 ( 18.576eV)0 0.4831559E+00 ( 13.147eV)0 0.4628176E+00 ( 120594eV)0 0.4172138E+00 ( 110353eV)0 0.2832757E+00 ( 7.708eV)0 0.2738151E+00 ( 7.451eV)0 0.2738149E+00 ( 7.451eV)0 0.2546405E+00 ( 60929eV)0 0.2193095E+00 ( 5.968eV)0 0.2193095E+00 ( 5.968eV)0 0.1439843E+00 ( 3.918eV)0 0.9192717E-01 ( 20501eV)0 0.9192717E-01 ( 20501eV)0 -0.1018642E-01 ( -0277eV)0 -0.1018643E-01 ( -0277eV)0 -0.6549412E-01 ( -1.782eV)0 -0.2771861E+00 ( -7.543eV)0 oBrillou i zont porin: 235 pathlength= 36.622085 k =< 0273 0909 0.91> . 0 =< 0257 0855 0.86> 0 orbistase di2ies:0 0.1672721E+01 ( 450517eV)0 0.1591407E+01 ( 43.305eV)0 0.1371674E+01 ( 370325eV)0 0.1371674E+01 ( 370325eV)0 0.1369142E+01 ( 37.257eV)0 0.1325517E+01 ( 360069eV)0 0.1282214E+01 ( 34.891eV)0 0.1282214E+01 ( 34.891eV)0 0.1277123E+01 ( 34.753eV)0 0.1270866E+01 ( 34.582eV)0 0.1093363E+01 ( 29.752eV)0 0.1093363E+01 ( 29.752eV)0 0.1049947E+01 ( 28.571eV)0 0.1047257E+01 ( 28.498eV)0 0.1045119E+01 ( 28.439eV)0 0.1045119E+01 ( 28.439eV)0 0.1014960E+01 ( 27.619eV)0 0.8279562E+00 ( 220530eV)0 0.8279561E+00 ( 220530eV)0 0.8070675E+00 ( 21.962eV)0 0.8061400E+00 ( 21.936eV)0 0.7900232E+00 ( 21.498eV)0 0.7418287E+00 ( 20.186eV)0 0.7418287E+00 ( 20.186eV)0 0.7175537E+00 ( 19.526eV)0 0.6817625E+00 ( 18.552eV)0 0.4618474E+00 ( 120568eV)0 0.4306296E+00 ( 110718eV)0 0.3814192E+00 ( 10.379eV)0 0.2967826E+00 ( 8.076eV)0 0.2741139E+00 ( 7.459eV)0 0.2633112E+00 ( 7.165eV)0 0.2633111E+00 ( 7.165eV)0 0.1973026E+00 ( 50369eV)0 0.1973025E+00 ( 50369eV)0 0.1954877E+00 ( 50320eV)0 0.9316081E-01 ( 20535eV)0 0.9316079E-01 ( 20535eV)0 -03902199E-03 ( -0011eV)0 -03902369E-03 ( -0011eV)0 -01105968E+00 ( -3.010eV)0 -02629463E+00 ( -70155eV)0 oBrillou i zont porin: 236 pathlength= 36.707616 k =< 0363 0909 0.91> . 0 =< 0342 0855 0.86> 0 orbistase di2ies:0 0.1576421E+01 ( 42.897eV)0 0.1491794E+01 ( 400594eV)0 0.1361857E+01 ( 37.058eV)0 0.1361857E+01 ( 37.058eV)0 0.1357991E+01 ( 360953eV)0 0.1304414E+01 ( 35.495eV)0 0.1294508E+01 ( 35.226eV)0 0.1254264E+01 ( 34.131eV)0 0.1254264E+01 ( 34.131eV)0 0.1253258E+01 ( 34.103eV)0 0.1064053E+01 ( 28.955eV)0 0.1064053E+01 ( 28.955eV)0 0.1003557E+01 ( 27.308eV)0 0.1002366E+01 ( 270276eV)0 0.9939913E+00 ( 27.048eV)0 0.9939913E+00 ( 27.048eV)0 0.9835143E+00 ( 26.763eV)0 0.8852435E+00 ( 24.089eV)0 0.8852434E+00 ( 24.089eV)0 0.8539978E+00 ( 23.239eV)0 0.8530836E+00 ( 23.214eV)0 0.8315202E+00 ( 220627eV)0 0.7916996E+00 ( 21.543eV)0 0.7916995E+00 ( 21.543eV)0 0.7079446E+00 ( 19.263eV)0 0.6844567E+00 ( 18.625eV)0 0.4289676E+00 ( 110673eV)0 0.3975811E+00 ( 10.819eV)0 0.3456241E+00 ( 9.405eV)0 0.3154135E+00 ( 8.583eV)0 0.3046575E+00 ( 8.290eV)0 0.2493917E+00 ( 6.786eV)0 0.2493916E+00 ( 6.786eV)0 0.2400734E+00 ( 6.533eV)0 0.1837724E+00 ( 5.001eV)0 0.1837723E+00 ( 5.001eV)0 0.9035124E-01 ( 20459eV)0 0.9035120E-01 ( 20459eV)0 0.1116056E-01 ( 0.304eV)0 0.1116053E-01 ( 0.304eV)0 -01512511E+00 ( -4.116eV)0 -02431055E+00 ( -6.615eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 237 == 0 = OoptimisingBrillou i Zont Porin: 238 == 0 = OoptimisingBrillou i Zont Porin: 239 == 0 = OoptimisingBrillou i Zont Porin: 240 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0108753E-03 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0102915E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0966064E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0989661E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 237 pathlength= 36.793146 k =< 0455 0909 0.91> . 0 =< 0428 0855 0.86> 0 orbistase di2ies:0 0.1576773E+01 ( 420907eV)0 0.1536328E+01 ( 41.806eV)0 0.1356559E+01 ( 360914eV)0 0.1356559E+01 ( 360914eV)0 0.1340774E+01 ( 36.485eV)0 0.1318624E+01 ( 35.882eV)0 0.1280554E+01 ( 34.846eV)0 0.1259995E+01 ( 340286eV)0 0.1238622E+01 ( 330705eV)0 0.1238622E+01 ( 330705eV)0 0.1019495E+01 ( 270742eV)0 0.1019495E+01 ( 270742eV)0 0.9713822E+00 ( 26.433eV)0 0.9713816E+00 ( 26.433eV)0 0.9538763E+00 ( 250956eV)0 0.9537520E+00 ( 250953eV)0 0.9340378E+00 ( 25.417eV)0 0.9121104E+00 ( 24.820eV)0 0.9121098E+00 ( 24.820eV)0 0.9038800E+00 ( 240596eV)0 0.9028685E+00 ( 24.568eV)0 0.8806007E+00 ( 230963eV)0 0.8457719E+00 ( 230015eV)0 0.8457718E+00 ( 230015eV)0 0.6984469E+00 ( 19.006eV)0 0.6902990E+00 ( 18.784eV)0 0.3886250E+00 ( 10.575eV)0 0.3665052E+00 ( 9.973eV)0 0.3451658E+00 ( 9.393eV)0 0.3388165E+00 ( 9.220eV)0 0.3110618E+00 ( 8.463eV)0 0.2770497E+00 ( 7.539eV)0 0.2391826E+00 ( 6.509eV)0 0.2391825E+00 ( 6.509eV)0 0.1795988E+00 ( 4.887eV)0 0.1795984E+00 ( 4.887eV)0 0.8495820E-01 ( 20312eV)0 0.8495706E-01 ( 20312eV)0 0.2031644E-01 ( 0.553eV)0 0.2031549E-01 ( 0.553eV)0 -0.1870706E+00 ( -5.090eV)0 -02177616E+00 ( -5.926eV)0 oBrillou i zont porin: 238 pathlength= 36.878677 k =< 0545 0909 0.91> . 0 =< 0513 0855 0.86> 0 orbistase di2ies:0 0.1576772E+01 ( 420907eV)0 0.1536328E+01 ( 41.806eV)0 0.1356559E+01 ( 360914eV)0 0.1356559E+01 ( 360914eV)0 0.1340777E+01 ( 360485eV)0 0.1318620E+01 ( 35.882eV)0 0.1280554E+01 ( 34.846eV)0 0.1259994E+01 ( 34.286eV)0 0.1238622E+01 ( 330705eV)0 0.1238622E+01 ( 330705eV)0 0.1019495E+01 ( 270742eV)0 0.1019495E+01 ( 270742eV)0 0.9713823E+00 ( 26.433eV)0 0.9713820E+00 ( 26.433eV)0 0.9538761E+00 ( 25.956eV)0 0.9537524E+00 ( 250953eV)0 0.9340386E+00 ( 25.417eV)0 0.9121099E+00 ( 24.820eV)0 0.9121098E+00 ( 24.820eV)0 0.9038799E+00 ( 24.596eV)0 0.9028677E+00 ( 24.568eV)0 0.8806005E+00 ( 23.963eV)0 0.8457719E+00 ( 230015eV)0 0.8457718E+00 ( 230015eV)0 0.6984469E+00 ( 19.006eV)0 0.6902990E+00 ( 18.784eV)0 0.3886248E+00 ( 10.575eV)0 0.3665052E+00 ( 9.973eV)0 0.3451658E+00 ( 9.393eV)0 0.3388164E+00 ( 9.220eV)0 0.3110618E+00 ( 8.463eV)0 0.2770495E+00 ( 7.539eV)0 0.2391828E+00 ( 6.509eV)0 0.2391827E+00 ( 6.509eV)0 0.1795989E+00 ( 4.887eV)0 0.1795989E+00 ( 4.887eV)0 0.8495747E-01 ( 20312eV)0 0.8495741E-01 ( 20312eV)0 0.2031541E-01 ( 0.553eV)0 0.2031537E-01 ( 0.553eV)0 -0.1870707E+00 ( -5.090eV)0 -02177617E+00 ( -5.926eV)0 oBrillou i zont porin: 239 pathlength= 36.964208 k =< 0636 0909 0.91> . 0 =< 0599 0855 0.86> 0 orbistase di2ies:0 0.1580068E+01 ( 420996eV)0 0.1491794E+01 ( 400594eV)0 0.1361858E+01 ( 37.058eV)0 0.1361857E+01 ( 37.058eV)0 0.1357991E+01 ( 360953eV)0 0.1304414E+01 ( 35.495eV)0 0.1294508E+01 ( 35.226eV)0 0.1254263E+01 ( 34.131eV)0 0.1254263E+01 ( 34.131eV)0 0.1253257E+01 ( 34.103eV)0 0.1064054E+01 ( 28.955eV)0 0.1064054E+01 ( 28.955eV)0 0.1003556E+01 ( 270308eV)0 0.1002366E+01 ( 270276eV)0 0.9939911E+00 ( 27.048eV)0 0.9939910E+00 ( 27.048eV)0 0.9835143E+00 ( 26.763eV)0 0.8852435E+00 ( 24.089eV)0 0.8852435E+00 ( 24.089eV)0 0.8539977E+00 ( 230239eV)0 0.8530837E+00 ( 230214eV)0 0.8315204E+00 ( 22.627eV)0 0.7916996E+00 ( 21.543eV)0 0.7916995E+00 ( 21.543eV)0 0.7079448E+00 ( 19.263eV)0 0.6844566E+00 ( 18.625eV)0 0.4289674E+00 ( 110673eV)0 0.3975811E+00 ( 10.819eV)0 0.3456241E+00 ( 9.405eV)0 0.3154134E+00 ( 8.583eV)0 0.3046577E+00 ( 8.290eV)0 0.2493917E+00 ( 6.786eV)0 0.2493916E+00 ( 6.786eV)0 0.2400733E+00 ( 6.533eV)0 0.1837726E+00 ( 50001eV)0 0.1837722E+00 ( 50001eV)0 0.9035103E-01 ( 20459eV)0 0.9035064E-01 ( 20459eV)0 0.1116129E-01 ( 0.304eV)0 0.1116030E-01 ( 0.304eV)0 -01512511E+00 ( -4.116eV)0 -02431055E+00 ( -6.615eV)0 oBrillou i zont porin: 240 pathlength= 37.049738 k =< 0727 0909 0.91> . 0 =< 0684 0855 0.86> 0 orbistase di2ies:0 0.1772475E+01 ( 48.232eV)0 0.1672721E+01 ( 450517eV)0 0.1371674E+01 ( 370325eV)0 0.1371674E+01 ( 370325eV)0 0.1369142E+01 ( 37.257eV)0 0.1325517E+01 ( 360069eV)0 0.1282214E+01 ( 34.891eV)0 0.1282214E+01 ( 34.891eV)0 0.1277122E+01 ( 34.753eV)0 0.1270867E+01 ( 34.582eV)0 0.1093363E+01 ( 29.752eV)0 0.1093363E+01 ( 29.752eV)0 0.1049947E+01 ( 28.571eV)0 0.1047257E+01 ( 28.498eV)0 0.1045120E+01 ( 28.439eV)0 0.1045120E+01 ( 28.439eV)0 0.1014960E+01 ( 27.619eV)0 0.8279564E+00 ( 22.530eV)0 0.8279564E+00 ( 22.530eV)0 0.8070677E+00 ( 21.962eV)0 0.8061401E+00 ( 21.936eV)0 0.7900228E+00 ( 21.498eV)0 0.7418288E+00 ( 20.186eV)0 0.7418288E+00 ( 20.186eV)0 0.7175537E+00 ( 19.526eV)0 0.6817630E+00 ( 18.552eV)0 0.4618474E+00 ( 120568eV)0 0.4306297E+00 ( 110718eV)0 0.3814194E+00 ( 10.379eV)0 0.2967826E+00 ( 8.076eV)0 0.2741140E+00 ( 7.459eV)0 0.2633112E+00 ( 7.165eV)0 0.2633111E+00 ( 7.165eV)0 0.1973026E+00 ( 50369eV)0 0.1973025E+00 ( 50369eV)0 0.1954878E+00 ( 5.320eV)0 0.9316099E-01 ( 20535eV)0 0.9316096E-01 ( 20535eV)0 -03900562E-03 ( -0011eV)0 -03900701E-03 ( -0011eV)0 -01105967E+00 ( -3.010eV)0 -02629462E+00 ( -70155eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 241 == 0 = OoptimisingBrillou i Zont Porin: 242 == 0 = OoptimisingBrillou i Zont Porin: 243 == 0 = OoptimisingBrillou i Zont Porin: 244 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0901669E-04 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0956945E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0370134E-03 ( -04 1996E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0391247E-03 ( -04 1996E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 241 pathlength= 37.135269 k =< 0818 0909 0.91> . 0 =< 0770 0855 0.86> 0 orbistase di2ies:0 0.1677422E+01 ( 450645eV)0 0.1617622E+01 ( 440.18eV)0 0.1381197E+01 ( 37.585eV)0 0.1381197E+01 ( 37.585eV)0 0.1376416E+01 ( 37.454eV)0 0.1339054E+01 ( 36.438eV)0 0.1335355E+01 ( 36.337eV)0 0.1314171E+01 ( 35.761eV)0 0.1314170E+01 ( 35.761eV)0 0.1252788E+01 ( 34.090eV)0 0.11.9119E+01 ( 30.181eV)0 0.11.9119E+01 ( 30.181eV)0 0.1089615E+01 ( 290650eV)0 0.1086680E+01 ( 290570eV)0 0.1086679E+01 ( 29.570eV)0 0.1085150E+01 ( 290529eV)0 0.1023037E+01 ( 27.838eV)0 0.7749629E+00 ( 21.088eV)0 0.7749628E+00 ( 21.088eV)0 0.7686648E+00 ( 20.917eV)0 0.7631923E+00 ( 20.768eV)0 0.7572285E+00 ( 20.605eV)0 0.7258275E+00 ( 19.751eV)0 0.7051412E+00 ( 19.188eV)0 0.7051411E+00 ( 19.188eV)0 0.6826335E+00 ( 18.576eV)0 0.4831558E+00 ( 13.147eV)0 0.4628175E+00 ( 120594eV)0 0.4172139E+00 ( 110353eV)0 0.2832757E+00 ( 7.708eV)0 0.2738150E+00 ( 7.451eV)0 0.2738150E+00 ( 7.451eV)0 0.2546407E+00 ( 6.929eV)0 0.2193096E+00 ( 50968eV)0 0.2193096E+00 ( 50968eV)0 0.1439844E+00 ( 3.918eV)0 0.9192736E-01 ( 20501eV)0 0.9192710E-01 ( 20501eV)0 -0.1018626E-01 ( -0277eV)0 -0.1018637E-01 ( -0277eV)0 -0.6549406E-01 ( 1.782eV)0 -0.2771859E+00 ( -7.543eV)0 oBrillou i zont porin: 242 pathlength= 37.220800 k =< 0909 0909 0.91> . 0 =< 0855 0855 0.86> 0 orbistase di2ies:0 0.1661236E+01 ( 450205eV)0 0.1410099E+01 ( 38.371eV)0 0.1410099E+01 ( 38.371eV)0 0.1382551E+01 ( 37.621eV)0 0.1382551E+01 ( 37.621eV)0 0.1382551E+01 ( 37.621eV)0 0.1343084E+01 ( 36.547eV)0 0.1343084E+01 ( 36.547eV)0 0.1343084E+01 ( 36.547eV)0 0.1240539E+01 ( 330757eV)0 0.1117595E+01 ( 30.412eV)0 0.1117595E+01 ( 30.412eV)0 0.1117594E+01 ( 30.412eV)0 0.1111363E+01 ( 30.242eV)0 0.1111362E+01 ( 30.242eV)0 0.1111362E+01 ( 30.242eV)0 0.1019783E+01 ( 27.750eV)0 0.7434820E+00 ( 20.231eV)0 0.7340672E+00 ( 19.975eV)0 0.7340671E+00 ( 19.975eV)0 0.7340670E+00 ( 19.975eV)0 0.7308122E+00 ( 19.887eV)0 0.7308114E+00 ( 19.887eV)0 0.6865968E+00 ( 18.683eV)0 0.6865966E+00 ( 18.683eV)0 0.6865966E+00 ( 18.683eV)0 0.4886985E+00 ( 13.298eV)0 0.4886983E+00 ( 13.298eV)0 0.4502291E+00 ( 120251eV)0 0.2750454E+00 ( 7.484eV)0 0.2750454E+00 ( 7.484eV)0 0.2750453E+00 ( 7.484eV)0 0.2438620E+00 ( 6.636eV)0 0.2438619E+00 ( 6.636eV)0 0.2438616E+00 ( 6.636eV)0 0.8972823E-01 ( 20442eV)0 0.8972787E-01 ( 20442eV)0 0.8972762E-01 ( 20442eV)0 -0.1650172E-01 ( -0449eV)0 -0.1650185E-01 ( -0449eV)0 -0.1650189E-01 ( -0.449eV)0 -0.2857565E+00 ( -7.776eV)0 oBrillou i zont porin: 243 pathlength= 38.433406 k =< 0.00 0.00 0182> . 0 =< 0.00 0.00 0171> 0 orbistase di2ies:0 0.1758720E+01 ( 470858eV)0 0.1511577E+01 ( 410132eV)0 0.1389290E+01 ( 37.805eV)0 0.1351802E+01 ( 36.785eV)0 0.1351802E+01 ( 36.785eV)0 0.1351802E+01 ( 36.785eV)0 0.1351801E+01 ( 36.785eV)0 0.1343245E+01 ( 36.552eV)0 0.1328529E+01 ( 360151eV)0 0.1246002E+01 ( 330906eV)0 0.1111399E+01 ( 30.243eV)0 0.1111397E+01 ( 30.243eV)0 0.1111397E+01 ( 30.243eV)0 0.1111397E+01 ( 30.243eV)0 0.1099156E+01 ( 29.910eV)0 0.1099156E+01 ( 29.910eV)0 0.1016602E+01 ( 27.663eV)0 0.7614471E+00 ( 20.720eV)0 0.7614462E+00 ( 20.720eV)0 0.7326542E+00 ( 19.937eV)0 0.7288000E+00 ( 19.832eV)0 0.7287973E+00 ( 19.832eV)0 0.7287972E+00 ( 19.832eV)0 0.7287972E+00 ( 19.832eV)0 0.7041267E+00 ( 19.160eV)0 0.6639455E+00 ( 18.067eV)0 0.4766593E+00 ( 12.971eV)0 0.4635175E+00 ( 120613eV)0 0.4635166E+00 ( 120613eV)0 0.2786207E+00 ( 7.582eV)0 0.2786192E+00 ( 7.582eV)0 0.2452906E+00 ( 6.675eV)0 0.2452904E+00 ( 6.675eV)0 0.2452904E+00 ( 6.675eV)0 0.2452903E+00 ( 6.675eV)0 0.1446777E+00 ( 3.937eV)0 0.3920442E-01 ( 1.067eV)0 0.3920437E-01 ( 1.067eV)0 0.3920428E-01 ( 1.067eV)0 0.3920427E-01 ( 1.067eV)0 -0.7039073E-01 ( 1.915eV)0 -0.2828970E+00 ( -7.698eV)0 oBrillou i zont porin: 244 pathlength= 38.518937 k =< 0.91 0.00 0182> . 0 =< 0.86 0.00 0171> 0 orbistase di2ies:0 0.1610347E+01 ( 43.820eV)0 0.1446325E+01 ( 39.357eV)0 0.1384693E+01 ( 37.680eV)0 0.1378967E+01 ( 37.524eV)0 0.1352520E+01 ( 36.804eV)0 0.1349461E+01 ( 36.721eV)0 0.1344101E+01 ( 36.575eV)0 0.1331417E+01 ( 36.230eV)0 0.1310812E+01 ( 35.669eV)0 0.1249646E+01 ( 34..05eV)0 0.1114932E+01 ( 30.339eV)0 0.1114551E+01 ( 30.329eV)0 0.1100875E+01 ( 29.957eV)0 0.1098622E+01 ( 29.895eV)0 0.1089633E+01 ( 29.651eV)0 0.1087758E+01 ( 29.600eV)0 0.1019664E+01 ( 270747eV)0 0.7684082E+00 ( 20.910eV)0 0.7665916E+00 ( 20.860eV)0 0.7613180E+00 ( 20.717eV)0 0.7475151E+00 ( 20.341eV)0 0.7433037E+00 ( 20.226eV)0 0.7162635E+00 ( 19.491eV)0 0.7153910E+00 ( 19.467eV)0 0.7055726E+00 ( 19.200eV)0 0.6759484E+00 ( 18.394eV)0 0.4875746E+00 ( 130268eV)0 0.4533493E+00 ( 12.336eV)0 0.4417244E+00 ( 120020eV)0 0.2747609E+00 ( 7.477eV)0 0.2714672E+00 ( 7.387eV)0 0.27.9173E+00 ( 7.372eV)0 0.2514927E+00 ( 6.844eV)0 0.2458714E+00 ( 6.691eV)0 0.2147036E+00 ( 5.842eV)0 0.1446836E+00 ( 3.937eV)0 0.9189747E-01 ( 20501eV)0 0.4398926E-01 ( 1.197eV)0 0.3715978E-01 ( 1.011eV)0 -01210634E-01 ( -0.329eV)0 -0.6791845E-01 ( -1.848eV)0 -0.2800404E+00 ( -7.620eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 245 == 0 = OoptimisingBrillou i Zont Porin: 246 == 0 = OoptimisingBrillou i Zont Porin: 247 == 0 = OoptimisingBrillou i Zont Porin: 248 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0400710E-03 ( -04 1996E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0395909E-03 ( -04 1996E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0988529E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0993417E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred Warnsin: Lagrange Multiplier tolerance too high: 1.356788417474168E-0100 +Try ussinga smaller time stmp0 +Gram-Schmidt besing/peforred, spsi: 1 - 10 stmepest des cen iteraptons /peforred Warnsin: Lagrange Multiplier tolerance too high: 1.292511596976807E-0050 +Try ussinga smaller time stmp0 +Gram-Schmidt besing/peforred, spsi: 1 - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 245 pathlength= 38.604467 k =< 0182 0.00 0182> . 0 =< 0171 0.00 0171> 0 orbistase di2ies:0 0.1547484E+01 ( 420110eV)0 0.1404737E+01 ( 38.225eV)0 0.1387745E+01 ( 37.763eV)0 0.1349259E+01 ( 360716eV)0 0.1349259E+01 ( 360716eV)0 0.1346196E+01 ( 360632eV)0 0.1346195E+01 ( 360632eV)0 0.1322922E+01 ( 350999eV)0 0.1267633E+01 ( 34.494eV)0 0.1260090E+01 ( 34.289eV)0 0.1109558E+01 ( 30.193eV)0 0.1.96463E+01 ( 29.837eV)0 0.1.96463E+01 ( 29.837eV)0 0.1.82172E+01 ( 29.448eV)0 0.1055723E+01 ( 28.728eV)0 0.1055723E+01 ( 28.728eV)0 0.1024857E+01 ( 27.888eV)0 0.8195914E+00 ( 22.302eV)0 0.7826026E+00 ( 21.296eV)0 0.7731173E+00 ( 21.038eV)0 0.7731161E+00 ( 21.038eV)0 0.7698353E+00 ( 20.948eV)0 0.7353154E+00 ( 20.009eV)0 0.7.91778E+00 ( 19.298eV)0 0.7.91770E+00 ( 19.298eV)0 0.7.32114E+00 ( 19.136eV)0 0.4882288E+00 ( 130285eV)0 0.4281038E+00 ( 110649eV)0 0.4088359E+00 ( 110125eV)0 0.2863431E+00 ( 7.792eV)0 0.2655520E+00 ( 7.226eV)0 0.2655520E+00 ( 7.226eV)0 0.2525947E+00 ( 6.874eV)0 0.2525947E+00 ( 6.874eV)0 0.1853288E+00 ( 50043eV)0 0.1438134E+00 ( 3.913eV)0 0.1438133E+00 ( 3.913eV)0 0.5227701E-01 ( 1.423eV)0 0.3605461E-01 ( 0.981eV)0 -06064027E-01 ( -1.650eV)0 -06064027E-01 ( -1.650eV)0 -02714883E+00 ( -7.388eV)0 oBrillou i zont porin: 246 pathlength= 38.681998 k =< 0273 0.00 0182> . 0 =< 0257 0.00 0171> 0 orbistase di2ies:0 0.1620366E+01 ( 440.93eV)0 0.1404218E+01 ( 38.211eV)0 0.1398625E+01 ( 38.059eV)0 0.1349047E+01 ( 36.710eV)0 0.1348903E+01 ( 36.706eV)0 0.1331346E+01 ( 36.228eV)0 0.1305259E+01 ( 350518eV)0 0.1279284E+01 ( 34.8 1eV)0 0.1275980E+01 ( 34.721eV)0 0.1230916E+01 ( 33.495eV)0 0.1091239E+01 ( 29.694eV)0 0.1.91134E+01 ( 29.692eV)0 0.1061325E+01 ( 28.880eV)0 0.1051228E+01 ( 28.606eV)0 0.1.20224E+01 ( 270762eV)0 0.1015310E+01 ( 27.628eV)0 0.1009421E+01 ( 27.468eV)0 0.8779761E+00 ( 23.891eV)0 0.8165618E+00 ( 22.220eV)0 0.8093350E+00 ( 220023eV)0 0.8068102E+00 ( 21.955eV)0 0.8061887E+00 ( 21.938eV)0 0.7577623E+00 ( 20.620eV)0 0.7362675E+00 ( 2 0.35eV)0 0.7230574E+00 ( 19.676eV)0 0.7068858E+00 ( 19.235eV)0 0.4727927E+00 ( 120865eV)0 0.3964002E+00 ( 10.787eV)0 0.3734408E+00 ( 10.162eV)0 0.2894394E+00 ( 7.876eV)0 0.2891887E+00 ( 7.869eV)0 0.2650749E+00 ( 7.213eV)0 0.2570792E+00 ( 60996eV)0 0.2275977E+00 ( 6.193eV)0 0.1917606E+00 ( 5.218eV)0 0.1636368E+00 ( 4.453eV)0 0.1395773E+00 ( 3.798eV)0 0.6415312E-01 ( 1.746eV)0 0.3240462E-01 ( 0.882eV)0 -0.4880542E-01 ( -1.328eV)0 -0.1054525E+00 ( -2.870eV)0 -02572760E+00 ( -7.001eV)0 oBrillou i zont porin: 247 pathlength= 38.775529 k =< 0363 0.00 0182> . 0 =< 0342 0.00 0171> 0 orbistase di2ies:0 0.1582238E+01 ( 43.055eV)0 0.1434937E+01 ( 390047eV)0 0.1385946E+01 ( 37.714eV)0 0.1352775E+01 ( 3608 1eV)0 0.1343906E+01 ( 36.570eV)0 0.1309970E+01 ( 35.646eV)0 0.1295221E+01 ( 35.245eV)0 0.1257400E+01 ( 34.216eV)0 0.1257344E+01 ( 34.214eV)0 0.1208715E+01 ( 32.891eV)0 0.1078237E+01 ( 29.341eV)0 0.1056792E+01 ( 28.757eV)0 0.1015500E+01 ( 27.633eV)0 0.1006915E+01 ( 270400eV)0 0.9930522E+00 ( 270023eV)0 0.9720539E+00 ( 26.451eV)0 0.9612078E+00 ( 260156eV)0 0.9377339E+00 ( 250517eV)0 0.8622981E+00 ( 23.465eV)0 0.8566674E+00 ( 23.3 1eV)0 0.8469146E+00 ( 230046eV)0 0.8442352E+00 ( 22.973eV)0 0.8159768E+00 ( 22.204eV)0 0.7616264E+00 ( 20.725eV)0 0.7290968E+00 ( 19.840eV)0 0.7086367E+00 ( 19.283eV)0 0.4441053E+00 ( 12.085eV)0 0.3637669E+00 ( 9.899eV)0 0.3379916E+00 ( 9.197eV)0 0.3232211E+00 ( 8.795eV)0 0.2829638E+00 ( 7.700eV)0 0.2827928E+00 ( 7.695eV)0 0.2550059E+00 ( 6.939eV)0 0.2331669E+00 ( 6.345eV)0 0.2015037E+00 ( 5.483eV)0 0.1553899E+00 ( 4.228eV)0 0.1295730E+00 ( 3.526eV)0 0.7922726E-01 ( 20156eV)0 0.2224047E-01 ( 0.605eV)0 -0.3295589E-01 ( -0.897eV)0 -0.1459105E+00 ( -3.970eV)0 -02374707E+00 ( -6.462eV)0 oBrillou i zont porin: 248 pathlength= 38.861059 k =< 0455 0.00 0182> . 0 =< 0428 0.00 0171> 0 orbistase di2ies:0 0.1526156E+01 ( 410529eV)0 0.1482306E+01 ( 40.336eV)0 0.1368823E+01 ( 37.248eV)0 0.1358515E+01 ( 36.967eV)0 0.1332233E+01 ( 360252eV)0 0.1315037E+01 ( 35.784eV)0 0.1285731E+01 ( 34.987eV)0 0.1264524E+01 ( 34.410eV)0 0.1220220E+01 ( 330204eV)0 0.1204265E+01 ( 32.770eV)0 0.1050266E+01 ( 28.579eV)0 0.1008865E+01 ( 270453eV)0 0.1005352E+01 ( 27.357eV)0 0.9640144E+00 ( 26.232eV)0 0.9602159E+00 ( 26.129eV)0 0.9471016E+00 ( 250772eV)0 0.9401470E+00 ( 250583eV)0 0.9289025E+00 ( 250277eV)0 0.9101974E+00 ( 24.768eV)0 0.8938104E+00 ( 24.322eV)0 0.8840232E+00 ( 240.56eV)0 0.8789456E+00 ( 230918eV)0 0.8617460E+00 ( 23.449eV)0 0.8119865E+00 ( 220095eV)0 0.7208510E+00 ( 19.616eV)0 0.7135994E+00 ( 19.418eV)0 0.4064152E+00 ( 11.059eV)0 0.3633066E+00 ( 9.913eV)0 0.3330484E+00 ( 9.063eV)0 0.3058132E+00 ( 8.322eV)0 0.3033696E+00 ( 80255eV)0 0.2714922E+00 ( 7.388eV)0 0.2691782E+00 ( 7.325eV)0 0.2607408E+00 ( 7.095eV)0 0.1782877E+00 ( 4.851eV)0 0.1615214E+00 ( 40395eV)0 0.1142458E+00 ( 3.109eV)0 0.9652152E-01 ( 20627eV)0 0.5417794E-02 ( 0.147eV)0 -0.1419227E-01 ( -0.386eV)0 -0.1815956E+00 ( -4.942eV)0 -0.2121949E+00 ( -50774eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 249 == 0 = OoptimisingBrillou i Zont Porin: 250 == 0 = OoptimisingBrillou i Zont Porin: 251 == 0 = OoptimisingBrillou i Zont Porin: 252 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0101635E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0103672E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0941896E-04 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0996113E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 249 pathlength= 38.946590 k =< 0545 0.00 0182> . 0 =< 0513 0.00 0171> 0 orbistase di2ies:0 0.1550656E+01 ( 420196eV)0 0.1536384E+01 ( 41.807eV)0 0.1368822E+01 ( 37.248eV)0 0.1358515E+01 ( 36.967eV)0 0.1332233E+01 ( 360252eV)0 0.1315038E+01 ( 35.784eV)0 0.1285731E+01 ( 34.987eV)0 0.1264524E+01 ( 34.410eV)0 0.1220220E+01 ( 330204eV)0 0.1204265E+01 ( 32.770eV)0 0.1050266E+01 ( 28.579eV)0 0.1008865E+01 ( 270453eV)0 0.1005352E+01 ( 27.357eV)0 0.9640147E+00 ( 26.232eV)0 0.9602161E+00 ( 26.129eV)0 0.9471032E+00 ( 250772eV)0 0.9401468E+00 ( 250583eV)0 0.9289011E+00 ( 25.277eV)0 0.9101953E+00 ( 24.768eV)0 0.8938127E+00 ( 24.322eV)0 0.8840230E+00 ( 240.56eV)0 0.8789454E+00 ( 23.918eV)0 0.8617459E+00 ( 23.449eV)0 0.8119863E+00 ( 220095eV)0 0.7208509E+00 ( 19.616eV)0 0.7135990E+00 ( 19.418eV)0 0.4064151E+00 ( 11.059eV)0 0.3633065E+00 ( 9.913eV)0 0.3330483E+00 ( 9.063eV)0 0.3058133E+00 ( 8.322eV)0 0.3033696E+00 ( 80255eV)0 0.2714922E+00 ( 7.388eV)0 0.2691782E+00 ( 7.325eV)0 0.2607409E+00 ( 7.095eV)0 0.1782876E+00 ( 4.851eV)0 0.1615216E+00 ( 4.395eV)0 0.1142458E+00 ( 3.109eV)0 0.9652147E-01 ( 20627eV)0 0.5417577E-02 ( 0.147eV)0 -0.1419205E-01 ( -0.386eV)0 -0.1815956E+00 ( -4.942eV)0 -0.2121949E+00 ( -50774eV)0 oBrillou i zont porin: 250 pathlength= 39.032121 k =< 0636 0.00 0182> . 0 =< 0599 0.00 0171> 0 orbistase di2ies:0 0.1591527E+01 ( 43.308eV)0 0.1510509E+01 ( 41.103eV)0 0.1385946E+01 ( 37.714eV)0 0.1352775E+01 ( 3608 1eV)0 0.1343906E+01 ( 36.570eV)0 0.1309969E+01 ( 350646eV)0 0.1295221E+01 ( 35.245eV)0 0.1257401E+01 ( 34.216eV)0 0.1257344E+01 ( 34.214eV)0 0.1208715E+01 ( 32.891eV)0 0.1078238E+01 ( 29.341eV)0 0.1056792E+01 ( 28.757eV)0 0.1015500E+01 ( 27.633eV)0 0.1006916E+01 ( 270400eV)0 0.9930521E+00 ( 27.023eV)0 0.9720540E+00 ( 26.451eV)0 0.9612076E+00 ( 26.156eV)0 0.9377339E+00 ( 250517eV)0 0.8622982E+00 ( 23.465eV)0 0.8566674E+00 ( 23.3 1eV)0 0.8469145E+00 ( 23.046eV)0 0.8442353E+00 ( 220973eV)0 0.8159767E+00 ( 220204eV)0 0.7616265E+00 ( 2 0725eV)0 0.7290969E+00 ( 19.840eV)0 0.7086366E+00 ( 19.283eV)0 0.4441051E+00 ( 120085eV)0 0.3637668E+00 ( 9.899eV)0 0.3379915E+00 ( 9.197eV)0 0.3232211E+00 ( 8.795eV)0 0.2829639E+00 ( 7.700eV)0 0.2827924E+00 ( 7.695eV)0 0.2550064E+00 ( 6.939eV)0 0.2331668E+00 ( 6.345eV)0 0.2015035E+00 ( 50483eV)0 0.1553905E+00 ( 4.228eV)0 0.1295728E+00 ( 3.526eV)0 0.7922755E-01 ( 20156eV)0 0.2223980E-01 ( 0.605eV)0 -0.3295608E-01 ( -0.897eV)0 -0.1459105E+00 ( -3.970eV)0 -02374707E+00 ( -6.462eV)0 oBrillou i zont porin: 251 pathlength= 39.117651 k =< 0727 0.00 0182> . 0 =< 0684 0.00 0171> 0 orbistase di2ies:0 0.1638063E+01 ( 44.574eV)0 0.1512248E+01 ( 41.151eV)0 0.1404219E+01 ( 38.211eV)0 0.1349047E+01 ( 36.710eV)0 0.1348902E+01 ( 36.706eV)0 0.1331346E+01 ( 36.228eV)0 0.1305258E+01 ( 35.518eV)0 0.1279284E+01 ( 34.8 1eV)0 0.1275979E+01 ( 34.721eV)0 0.1230915E+01 ( 33.495eV)0 0.1091239E+01 ( 29.694eV)0 0.1.91134E+01 ( 29.692eV)0 0.1061324E+01 ( 28.880eV)0 0.1051227E+01 ( 28.606eV)0 0.1.20224E+01 ( 270762eV)0 0.1015309E+01 ( 27.628eV)0 0.1009421E+01 ( 27.468eV)0 0.8779757E+00 ( 23.891eV)0 0.8165612E+00 ( 22.220eV)0 0.8093351E+00 ( 220023eV)0 0.8068100E+00 ( 21.955eV)0 0.8061883E+00 ( 21.938eV)0 0.7577622E+00 ( 20.620eV)0 0.7362675E+00 ( 2 0.35eV)0 0.7230570E+00 ( 19.676eV)0 0.7068851E+00 ( 19.235eV)0 0.4727929E+00 ( 120865eV)0 0.3964001E+00 ( 10.787eV)0 0.3734409E+00 ( 10.162eV)0 0.2894390E+00 ( 7.876eV)0 0.2891886E+00 ( 7.869eV)0 0.2650747E+00 ( 7.213eV)0 0.2570793E+00 ( 6.996eV)0 0.2275978E+00 ( 6.193eV)0 0.1917606E+00 ( 5.218eV)0 0.1636369E+00 ( 4.453eV)0 0.1395774E+00 ( 3.798eV)0 0.6415339E-01 ( 1.746eV)0 0.3240466E-01 ( 0.882eV)0 -0.4880537E-01 ( -1.328eV)0 -0.1054524E+00 ( -2.870eV)0 -02572758E+00 ( -7.001eV)0 oBrillou i zont porin: 252 pathlength= 39.203182 k =< 0818 0.00 0182> . 0 =< 0770 0.00 0171> 0 orbistase di2ies:0 0.1664724E+01 ( 45.300eV)0 0.1664724E+01 ( 45.300eV)0 0.1404737E+01 ( 38.225eV)0 0.1349258E+01 ( 36.715eV)0 0.1349258E+01 ( 36.715eV)0 0.1346195E+01 ( 360632eV)0 0.1346195E+01 ( 360632eV)0 0.1322921E+01 ( 35.999eV)0 0.1267633E+01 ( 34.494eV)0 0.1260090E+01 ( 34.289eV)0 0.1109558E+01 ( 30.193eV)0 0.1.96463E+01 ( 29.837eV)0 0.1.96463E+01 ( 29.837eV)0 0.1.82172E+01 ( 29.448eV)0 0.1055723E+01 ( 28.728eV)0 0.1055723E+01 ( 28.728eV)0 0.1024856E+01 ( 270888eV)0 0.8195914E+00 ( 22.302eV)0 0.7826026E+00 ( 21.296eV)0 0.7731162E+00 ( 21.038eV)0 0.7731162E+00 ( 21.038eV)0 0.7698342E+00 ( 20.948eV)0 0.7353161E+00 ( 20.009eV)0 0.7.91770E+00 ( 19.298eV)0 0.7.91770E+00 ( 19.298eV)0 0.7.32114E+00 ( 19.136eV)0 0.4882289E+00 ( 130285eV)0 0.4281039E+00 ( 110649eV)0 0.4088360E+00 ( 110125eV)0 0.2863431E+00 ( 7.792eV)0 0.2655521E+00 ( 7.226eV)0 0.2655521E+00 ( 7.226eV)0 0.2525949E+00 ( 6.874eV)0 0.2525948E+00 ( 6.874eV)0 0.1853287E+00 ( 5.043eV)0 0.1438135E+00 ( 3.913eV)0 0.1438135E+00 ( 3.913eV)0 0.5227716E-01 ( 1.423eV)0 0.3605484E-01 ( 0.981eV)0 -06064016E-01 ( -1.650eV)0 -06064021E-01 ( -1.650eV)0 -02714882E+00 ( -70388eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 253 == 0 = OoptimisingBrillou i Zont Porin: 254 == 0 = OoptimisingBrillou i Zont Porin: 255 == 0 = OoptimisingBrillou i Zont Porin: 256 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0102389E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0191701E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0202543E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0204021E-03 ( -04 1998E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 253 pathlength= 39.288713 k =< 0909 0.00 0182> . 0 =< 0855 0.00 0171> 0 orbistase di2ies:0 0.1714777E+01 ( 460662eV)0 0.1673993E+01 ( 450552eV)0 0.1384693E+01 ( 37.680eV)0 0.1378967E+01 ( 37.524eV)0 0.1352520E+01 ( 36.804eV)0 0.1349461E+01 ( 36.721eV)0 0.1344103E+01 ( 360575eV)0 0.1331416E+01 ( 36.230eV)0 0.1310812E+01 ( 35.669eV)0 0.1249645E+01 ( 340.05eV)0 0.1114932E+01 ( 30.339eV)0 0.1114551E+01 ( 30.329eV)0 0.1100875E+01 ( 29.957eV)0 0.1098621E+01 ( 29.895eV)0 0.1089633E+01 ( 29.651eV)0 0.1087757E+01 ( 29.600eV)0 0.1019663E+01 ( 27.747eV)0 0.7684082E+00 ( 20.910eV)0 0.7665916E+00 ( 20.860eV)0 0.7613165E+00 ( 2 0717eV)0 0.7475149E+00 ( 20.341eV)0 0.7433031E+00 ( 20.226eV)0 0.7162634E+00 ( 19.491eV)0 0.7153919E+00 ( 19.467eV)0 0.7055726E+00 ( 19.200eV)0 0.6759480E+00 ( 18.394eV)0 0.4875748E+00 ( 130268eV)0 0.4533491E+00 ( 120336eV)0 0.4417245E+00 ( 120020eV)0 0.2747608E+00 ( 7.477eV)0 0.2714670E+00 ( 7.387eV)0 0.27.9173E+00 ( 7.372eV)0 0.2514927E+00 ( 6.844eV)0 0.2458715E+00 ( 6.691eV)0 0.2147036E+00 ( 5.842eV)0 0.1446838E+00 ( 3.937eV)0 0.9189767E-01 ( 20501eV)0 0.4398938E-01 ( 1.197eV)0 0.3715978E-01 ( 1.011eV)0 -01210626E-01 ( -0329eV)0 -0.6791833E-01 ( 1.848eV)0 -0.2800403E+00 ( -7.620eV)0 oBrillou i zont porin: 254 pathlength= 40.148285 k =< 0.00 0.91 0182> . 0 =< 0.00 0.86 0171> 0 orbistase di2ies:0 0.1610347E+01 ( 43.820eV)0 0.1446325E+01 ( 39.357eV)0 0.1384693E+01 ( 37.680eV)0 0.1378967E+01 ( 37.524eV)0 0.1352520E+01 ( 36.804eV)0 0.1349461E+01 ( 36.721eV)0 0.1344103E+01 ( 360575eV)0 0.1331416E+01 ( 36.230eV)0 0.1310812E+01 ( 35.669eV)0 0.1249645E+01 ( 340.05eV)0 0.1114932E+01 ( 30.339eV)0 0.1114551E+01 ( 30.329eV)0 0.1100875E+01 ( 29.957eV)0 0.1098621E+01 ( 29.895eV)0 0.1089633E+01 ( 29.651eV)0 0.1087757E+01 ( 29.600eV)0 0.1019663E+01 ( 27.747eV)0 0.7684082E+00 ( 20.910eV)0 0.7665915E+00 ( 2 0860eV)0 0.7613177E+00 ( 2 0717eV)0 0.7475147E+00 ( 2 0341eV)0 0.7433029E+00 ( 20.226eV)0 0.7162635E+00 ( 19.491eV)0 0.7153907E+00 ( 19.467eV)0 0.7055725E+00 ( 19.200eV)0 0.6759479E+00 ( 18.394eV)0 0.4875745E+00 ( 13.268eV)0 0.4533491E+00 ( 120336eV)0 0.4417245E+00 ( 120020eV)0 0.2747607E+00 ( 7.477eV)0 0.2714669E+00 ( 7.387eV)0 0.27.9171E+00 ( 7.372eV)0 0.2514927E+00 ( 6.844eV)0 0.2458714E+00 ( 6.691eV)0 0.2147036E+00 ( 5.842eV)0 0.1446836E+00 ( 3.937eV)0 0.9189743E-01 ( 20501eV)0 0.4398935E-01 ( 1.197eV)0 0.3715968E-01 ( 1.011eV)0 -01210633E-01 ( -0329eV)0 -0.6791844E-01 ( -1.848eV)0 -0.2800404E+00 ( -7.620eV)0 oBrillou i zont porin: 255 pathlength= 40.233816 k =< 0.91 0.91 0182> . 0 =< 0.86 0.86 0171> 0 orbistase di2ies:0 0.1677421E+01 ( 450645eV)0 0.1427134E+01 ( 38.835eV)0 0.1381197E+01 ( 37.585eV)0 0.1381197E+01 ( 37.585eV)0 0.1376416E+01 ( 37.454eV)0 0.1339054E+01 ( 36.438eV)0 0.1335355E+01 ( 36.337eV)0 0.1314171E+01 ( 35.761eV)0 0.1314170E+01 ( 35.761eV)0 0.1252788E+01 ( 34.090eV)0 0.11.9119E+01 ( 30.181eV)0 0.11.9116E+01 ( 30.181eV)0 0.1089617E+01 ( 29.650eV)0 0.1086679E+01 ( 29.570eV)0 0.1086679E+01 ( 29.570eV)0 0.1085151E+01 ( 29.529eV)0 0.1023037E+01 ( 27.838eV)0 0.7749629E+00 ( 21.088eV)0 0.7749628E+00 ( 21.088eV)0 0.7686639E+00 ( 20.917eV)0 0.7631913E+00 ( 20.768eV)0 0.7572288E+00 ( 20.605eV)0 0.7258291E+00 ( 19.751eV)0 0.7051413E+00 ( 19.188eV)0 0.7051411E+00 ( 19.188eV)0 0.6826332E+00 ( 18.576eV)0 0.4831562E+00 ( 13.147eV)0 0.4628177E+00 ( 120594eV)0 0.4172139E+00 ( 110353eV)0 0.2832755E+00 ( 7.708eV)0 0.2738150E+00 ( 7.451eV)0 0.2738149E+00 ( 7.451eV)0 0.2546405E+00 ( 6.929eV)0 0.2193096E+00 ( 50968eV)0 0.2193092E+00 ( 50968eV)0 0.1439842E+00 ( 3.918eV)0 0.9192720E-01 ( 20501eV)0 0.9192687E-01 ( 20501eV)0 -0.1018556E-01 ( -0277eV)0 -0.1018629E-01 ( -0277eV)0 -0.6549363E-01 ( 1.782eV)0 -0.2771860E+00 ( -7.543eV)0 oBrillou i zont porin: 256 pathlength= 40.319346 k =< 0182 0.91 0182> . 0 =< 0171 0.86 0171> 0 orbistase di2ies:0 0.1557484E+01 ( 420382eV)0 0.14.0084E+01 ( 38.099eV)0 0.1383329E+01 ( 37.643eV)0 0.1370969E+01 ( 370306eV)0 0.1370969E+01 ( 370306eV)0 0.1330005E+01 ( 36.192eV)0 0.1320943E+01 ( 350945eV)0 0.1320942E+01 ( 350945eV)0 0.1275671E+01 ( 34.713eV)0 0.1261918E+01 ( 34.339eV)0 0.1.96454E+01 ( 29.836eV)0 0.1.86514E+01 ( 29.566eV)0 0.1.86512E+01 ( 29.566eV)0 0.1.72664E+01 ( 29.189eV)0 0.1.55077E+01 ( 28.710eV)0 0.1.55075E+01 ( 28.710eV)0 0.1.29147E+01 ( 28..05eV)0 0.8242508E+00 ( 22.429eV)0 0.7934999E+00 ( 21.592eV)0 0.7934997E+00 ( 21.592eV)0 0.7827654E+00 ( 21.300eV)0 0.7704769E+00 ( 20.966eV)0 0.7445498E+00 ( 20.260eV)0 0.7049897E+00 ( 19.184eV)0 0.7049896E+00 ( 19.184eV)0 0.7044893E+00 ( 19.170eV)0 0.4802133E+00 ( 13.067eV)0 0.4468112E+00 ( 120158eV)0 0.3823887E+00 ( 10.405eV)0 0.2889772E+00 ( 7.863eV)0 0.2826609E+00 ( 7.692eV)0 0.2826604E+00 ( 7.692eV)0 0.2341610E+00 ( 6.372eV)0 0.2341605E+00 ( 6.372eV)0 0.1931173E+00 ( 5.255eV)0 0.1404203E+00 ( 3.821eV)0 0.1404199E+00 ( 3.821eV)0 0.9073916E-01 ( 20469eV)0 -0.4793700E-02 ( -0.130eV)0 -05831979E-01 ( 1.587eV)0 -05832017E-01 ( 1.587eV)0 -02686406E+00 ( -70310eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 257 == 0 = OoptimisingBrillou i Zont Porin: 258 == 0 = OoptimisingBrillou i Zont Porin: 259 == 0 = OoptimisingBrillou i Zont Porin: 260 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0193933E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0992260E-04 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0109491E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0991639E-04 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred Warnsin: Lagrange Multiplier tolerance too high: 30355686469463911E-0050 +Try ussinga smaller time stmp0 +Gram-Schmidt besing/peforred, spsi: 1 - 10 stmepest des cen iteraptons /peforred Warnsin: Lagrange Multiplier tolerance too high: 9.007421596935836E-0070 +Try ussinga smaller time stmp0 +Gram-Schmidt besing/peforred, spsi: 1 - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 257 pathlength= 40.404877 k =< 0273 0.91 0182> . 0 =< 0257 0.86 0171> 0 orbistase di2ies:0 0.1520881E+01 ( 41.386eV)0 0.1401965E+01 ( 38.150eV)0 0.1398719E+01 ( 38.061eV)0 0.1367269E+01 ( 370206eV)0 0.1356248E+01 ( 36.906eV)0 0.1323247E+01 ( 36.008eV)0 0.1286439E+01 ( 35.006eV)0 0.1286367E+01 ( 35.004eV)0 0.1275588E+01 ( 34.7 1eV)0 0.1239182E+01 ( 330720eV)0 0.1.83105E+01 ( 29.473eV)0 0.1.82604E+01 ( 29.459eV)0 0.1049547E+01 ( 28.560eV)0 0.1.37926E+01 ( 28.244eV)0 0.1.25972E+01 ( 27.918eV)0 0.1015404E+01 ( 270631eV)0 0.10.9106E+01 ( 270459eV)0 0.8816514E+00 ( 23.991eV)0 0.8427631E+00 ( 22.933eV)0 0.8222789E+00 ( 22.376eV)0 0.8088265E+00 ( 220009eV)0 0.8053370E+00 ( 21.915eV)0 0.7435101E+00 ( 20.232eV)0 0.7434539E+00 ( 20.231eV)0 0.7248089E+00 ( 19.723eV)0 0.7067732E+00 ( 19.232eV)0 0.4669450E+00 ( 120706eV)0 0.4176152E+00 ( 11.363eV)0 0.3459814E+00 ( 9.415eV)0 0.2982043E+00 ( 8.115eV)0 0.2921550E+00 ( 7.950eV)0 0.2749791E+00 ( 7.483eV)0 0.2609653E+00 ( 7.101eV)0 0.2181939E+00 ( 50937eV)0 0.1817339E+00 ( 40945eV)0 0.1775137E+00 ( 4.830eV)0 0.13.5592E+00 ( 3.553eV)0 0.8540355E-01 ( 20324eV)0 0.2415336E-02 ( 0.066eV)0 -0.4671762E-01 ( 1.271eV)0 -0.1029152E+00 ( -2.800eV)0 -02544406E+00 ( -6.924eV)0 oBrillou i zont porin: 258 pathlength= 40.490408 k =< 0363 0.91 0182> . 0 =< 0342 0.86 0171> 0 orbistase di2ies:0 0.1514396E+01 ( 410209eV)0 0.1436934E+01 ( 39.101eV)0 0.1389394E+01 ( 37.808eV)0 0.1366799E+01 ( 370193eV)0 0.1342560E+01 ( 36.533eV)0 0.1312522E+01 ( 350716eV)0 0.1294169E+01 ( 35.216eV)0 0.1263368E+01 ( 34.378eV)0 0.1242678E+01 ( 33.815eV)0 0.1208952E+01 ( 32.898eV)0 0.1072765E+01 ( 29.192eV)0 0.1062172E+01 ( 28.903eV)0 0.1003975E+01 ( 27.320eV)0 0.1.00481E+01 ( 27.225eV)0 0.9904230E+00 ( 26.951eV)0 0.9722052E+00 ( 26.455eV)0 0.9622240E+00 ( 26.184eV)0 0.9388228E+00 ( 25.547eV)0 0.8916455E+00 ( 24.263eV)0 0.8601136E+00 ( 23.405eV)0 0.8521374E+00 ( 23.188eV)0 0.8435837E+00 ( 220955eV)0 0.7938715E+00 ( 21.603eV)0 0.7633655E+00 ( 2 0772eV)0 0.7353092E+00 ( 20.009eV)0 0.7110881E+00 ( 19.350eV)0 0.4399521E+00 ( 11.972eV)0 0.3860468E+00 ( 10.505eV)0 0.3235936E+00 ( 80805eV)0 0.3104101E+00 ( 80447eV)0 0.2949702E+00 ( 80027eV)0 0.2860123E+00 ( 7.783eV)0 0.2677961E+00 ( 7.287eV)0 0.2151197E+00 ( 5.854eV)0 0.2074282E+00 ( 50644eV)0 0.1760349E+00 ( 40790eV)0 0.1136909E+00 ( 3.094eV)0 0.7833775E-01 ( 20132eV)0 0.6793934E-02 ( 0.185eV)0 -03144087E-01 ( -0.856eV)0 -0.1432525E+00 ( -3.898eV)0 -02346604E+00 ( -6.385eV)0 oBrillou i zont porin: 259 pathlength= 40.575938 k =< 0455 0.91 0182> . 0 =< 0428 0.86 0171> 0 orbistase di2ies:0 0.1544652E+01 ( 42.032eV)0 0.1485200E+01 ( 40.415eV)0 0.1376736E+01 ( 37.463eV)0 0.1369585E+01 ( 37.269eV)0 0.1329306E+01 ( 36.173eV)0 0.1312713E+01 ( 350721eV)0 0.1291216E+01 ( 35.136eV)0 0.1270495E+01 ( 34.572eV)0 0.1206769E+01 ( 32.838eV)0 0.1194950E+01 ( 32.517eV)0 0.1049102E+01 ( 28.548eV)0 0.1025602E+01 ( 27.908eV)0 0.1006085E+01 ( 27.377eV)0 0.9766938E+00 ( 260577eV)0 0.9561098E+00 ( 260017eV)0 0.9541583E+00 ( 250964eV)0 0.9287802E+00 ( 25.274eV)0 0.9220336E+00 ( 25.090eV)0 0.9047746E+00 ( 24.620eV)0 0.9024660E+00 ( 24.558eV)0 0.8863748E+00 ( 24.120eV)0 0.8839714E+00 ( 240.54eV)0 0.8423602E+00 ( 22.922eV)0 0.8128477E+00 ( 220119eV)0 0.7262034E+00 ( 19.761eV)0 0.7177788E+00 ( 19.532eV)0 0.4030949E+00 ( 10.969eV)0 0.3614940E+00 ( 9.837eV)0 0.3552201E+00 ( 9.666eV)0 0.3258245E+00 ( 80866eV)0 0.2768884E+00 ( 7.535eV)0 0.2759978E+00 ( 7.510eV)0 0.2681439E+00 ( 7.297eV)0 0.2455534E+00 ( 6.682eV)0 0.1964397E+00 ( 5.345eV)0 0.1844090E+00 ( 5.018eV)0 0.9471474E-01 ( 20577eV)0 0.8058156E-01 ( 20193eV)0 0.9252326E-03 ( 0.025eV)0 -01420678E-01 ( -0.387eV)0 -01788674E+00 ( -4.867eV)0 -0.2094142E+00 ( -5.698eV)0 oBrillou i zont porin: 260 pathlength= 40.661469 k =< 0545 0.91 0182> . 0 =< 0513 0.86 0171> 0 orbistase di2ies:0 0.1544653E+01 ( 42.032eV)0 0.1539127E+01 ( 41.882eV)0 0.1376735E+01 ( 37.463eV)0 0.1369585E+01 ( 37.269eV)0 0.1329306E+01 ( 36.173eV)0 0.1312713E+01 ( 350721eV)0 0.1291216E+01 ( 35.136eV)0 0.1270495E+01 ( 34.572eV)0 0.1206769E+01 ( 32.838eV)0 0.1194950E+01 ( 32.516eV)0 0.1.49104E+01 ( 28.548eV)0 0.1025601E+01 ( 27.908eV)0 0.1006085E+01 ( 27.377eV)0 0.9766938E+00 ( 260577eV)0 0.9561096E+00 ( 26.017eV)0 0.9541582E+00 ( 25.964eV)0 0.9287803E+00 ( 250274eV)0 0.9220334E+00 ( 25.090eV)0 0.9047745E+00 ( 24.620eV)0 0.9024662E+00 ( 240558eV)0 0.8863742E+00 ( 240120eV)0 0.8839713E+00 ( 24..54eV)0 0.8423603E+00 ( 220922eV)0 0.8128478E+00 ( 22.119eV)0 0.7262034E+00 ( 19.761eV)0 0.7177788E+00 ( 19.532eV)0 0.4030951E+00 ( 10.969eV)0 0.3614944E+00 ( 9.837eV)0 0.3552208E+00 ( 9.666eV)0 0.3258248E+00 ( 80866eV)0 0.2768876E+00 ( 7.535eV)0 0.2759977E+00 ( 7.510eV)0 0.2681435E+00 ( 7.297eV)0 0.2455528E+00 ( 6.682eV)0 0.1964394E+00 ( 5.345eV)0 0.1844087E+00 ( 5.018eV)0 0.9471407E-01 ( 20577eV)0 0.8058199E-01 ( 20193eV)0 0.9251262E-03 ( 0.025eV)0 -01420555E-01 ( -0.387eV)0 -01788674E+00 ( -4.867eV)0 -0.2094142E+00 ( -5.698eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 261 == 0 = OoptimisingBrillou i Zont Porin: 262 == 0 = OoptimisingBrillou i Zont Porin: 263 == 0 = OoptimisingBrillou i Zont Porin: 264 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0105819E-03 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0955164E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0913321E-04 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0988618E-04 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 261 pathlength= 40.747000 k =< 0636 0.91 0182> . 0 =< 0599 0.86 0171> 0 orbistase di2ies:0 0.1591701E+01 ( 43.313eV)0 0.1567959E+01 ( 42.667eV)0 0.1389393E+01 ( 37.808eV)0 0.1366799E+01 ( 370193eV)0 0.1342560E+01 ( 36.533eV)0 0.1312522E+01 ( 350716eV)0 0.1294169E+01 ( 35.216eV)0 0.1263368E+01 ( 34.378eV)0 0.1242678E+01 ( 33.815eV)0 0.1208952E+01 ( 32.898eV)0 0.1072765E+01 ( 29.192eV)0 0.1062171E+01 ( 28.903eV)0 0.1003974E+01 ( 270320eV)0 0.1.00480E+01 ( 27.225eV)0 0.9904235E+00 ( 26.951eV)0 0.9722052E+00 ( 26.455eV)0 0.9622243E+00 ( 26.184eV)0 0.9388232E+00 ( 250547eV)0 0.8916457E+00 ( 24.263eV)0 0.8601137E+00 ( 23.405eV)0 0.8521375E+00 ( 23.188eV)0 0.8435838E+00 ( 22.955eV)0 0.7938716E+00 ( 21.603eV)0 0.7633655E+00 ( 2 0772eV)0 0.7353095E+00 ( 2 0.09eV)0 0.7110881E+00 ( 19.350eV)0 0.4399522E+00 ( 11.972eV)0 0.3860470E+00 ( 10.505eV)0 0.3235937E+00 ( 80806eV)0 0.3104101E+00 ( 80447eV)0 0.2949690E+00 ( 80027eV)0 0.2860132E+00 ( 7.783eV)0 0.2677962E+00 ( 7.287eV)0 0.2151199E+00 ( 50854eV)0 0.2074278E+00 ( 50644eV)0 0.1760346E+00 ( 4.790eV)0 0.1136913E+00 ( 3.094eV)0 0.7833796E-01 ( 20132eV)0 0.6794690E-02 ( 0.185eV)0 -03144070E-01 ( -0.856eV)0 -0.1432524E+00 ( -3.898eV)0 -02346602E+00 ( -6.385eV)0 oBrillou i zont porin: 262 pathlength= 40.832530 k =< 0727 0.91 0182> . 0 =< 0684 0.86 0171> 0 orbistase di2ies:0 0.1628037E+01 ( 44.301eV)0 0.1595658E+01 ( 43.420eV)0 0.1401965E+01 ( 38.150eV)0 0.1367269E+01 ( 370206eV)0 0.1356246E+01 ( 36.906eV)0 0.1323248E+01 ( 36.008eV)0 0.1286439E+01 ( 35.006eV)0 0.1286367E+01 ( 35.004eV)0 0.1275589E+01 ( 34.7 1eV)0 0.1239182E+01 ( 330720eV)0 0.1.83105E+01 ( 29.473eV)0 0.1.82604E+01 ( 29.459eV)0 0.1049545E+01 ( 28.560eV)0 0.1.37926E+01 ( 28.244eV)0 0.1.25971E+01 ( 27.918eV)0 0.1015405E+01 ( 27.631eV)0 0.10.9105E+01 ( 270459eV)0 0.8816516E+00 ( 230991eV)0 0.8427611E+00 ( 22.933eV)0 0.8222789E+00 ( 22.376eV)0 0.8088280E+00 ( 220010eV)0 0.8053381E+00 ( 21.915eV)0 0.7435103E+00 ( 20.232eV)0 0.7434540E+00 ( 20.231eV)0 0.7248090E+00 ( 19.723eV)0 0.7067733E+00 ( 19.232eV)0 0.4669452E+00 ( 120706eV)0 0.4176154E+00 ( 11.363eV)0 0.3459815E+00 ( 9.415eV)0 0.2982035E+00 ( 80115eV)0 0.2921549E+00 ( 7.950eV)0 0.2749793E+00 ( 7.483eV)0 0.2609660E+00 ( 7.101eV)0 0.2181938E+00 ( 50937eV)0 0.1817342E+00 ( 40945eV)0 0.1775130E+00 ( 40830eV)0 0.13.5594E+00 ( 3.553eV)0 0.8540454E-01 ( 20324eV)0 0.2415457E-02 ( 0.066eV)0 -0.4671751E-01 ( 1.271eV)0 -0.1029151E+00 ( -2.800eV)0 -02544404E+00 ( -6.924eV)0 oBrillou i zont porin: 263 pathlength= 40.918061 k =< 0818 0.91 0182> . 0 =< 0770 0.86 0171> 0 orbistase di2ies:0 0.1631665E+01 ( 44.400eV)0 0.1557484E+01 ( 420382eV)0 0.14.0083E+01 ( 38.099eV)0 0.1370969E+01 ( 370306eV)0 0.1370969E+01 ( 370306eV)0 0.1330006E+01 ( 36.192eV)0 0.1320943E+01 ( 350945eV)0 0.1320942E+01 ( 350945eV)0 0.1275671E+01 ( 34.713eV)0 0.1261918E+01 ( 34.339eV)0 0.1.96451E+01 ( 29.836eV)0 0.1.86515E+01 ( 29.566eV)0 0.1.86514E+01 ( 29.566eV)0 0.1.72665E+01 ( 29.189eV)0 0.1.55076E+01 ( 28.710eV)0 0.1.55075E+01 ( 28.710eV)0 0.1.29148E+01 ( 28..05eV)0 0.8242508E+00 ( 22.429eV)0 0.7934998E+00 ( 21.592eV)0 0.7934994E+00 ( 21.592eV)0 0.7827647E+00 ( 21.300eV)0 0.7704771E+00 ( 20.966eV)0 0.7445501E+00 ( 20.260eV)0 0.7049899E+00 ( 19.184eV)0 0.7049896E+00 ( 19.184eV)0 0.7044893E+00 ( 19.170eV)0 0.4802130E+00 ( 13.067eV)0 0.4468116E+00 ( 120158eV)0 0.3823884E+00 ( 10.405eV)0 0.2889746E+00 ( 7.863eV)0 0.2826635E+00 ( 7.692eV)0 0.2826610E+00 ( 7.692eV)0 0.2341604E+00 ( 6.372eV)0 0.2341604E+00 ( 6.372eV)0 0.1931169E+00 ( 50255eV)0 0.1404203E+00 ( 3.821eV)0 0.1404203E+00 ( 3.821eV)0 0.9073950E-01 ( 20469eV)0 -0.4793420E-02 ( -0.130eV)0 -05832018E-01 ( 1.587eV)0 -05832021E-01 ( -1.587eV)0 -02686406E+00 ( -70310eV)0 oBrillou i zont porin: 264 pathlength= 41..03592 k =< 0909 0.91 0182> . 0 =< 0855 0.86 0171> 0 orbistase di2ies:0 0.1677422E+01 ( 450645eV)0 0.1617622E+01 ( 44.018eV)0 0.1381197E+01 ( 37.585eV)0 0.1381197E+01 ( 37.585eV)0 0.1376416E+01 ( 37.454eV)0 0.1339054E+01 ( 36.438eV)0 0.1335355E+01 ( 36.337eV)0 0.1314171E+01 ( 35.761eV)0 0.1314171E+01 ( 35.761eV)0 0.1252788E+01 ( 34.090eV)0 0.11.9119E+01 ( 30.181eV)0 0.11.9118E+01 ( 30.181eV)0 0.1089615E+01 ( 29.650eV)0 0.1086681E+01 ( 29.570eV)0 0.1086679E+01 ( 29.570eV)0 0.1085151E+01 ( 29.529eV)0 0.1023037E+01 ( 27.838eV)0 0.7749631E+00 ( 21.088eV)0 0.7749629E+00 ( 21.088eV)0 0.7686648E+00 ( 20.917eV)0 0.7631924E+00 ( 20.768eV)0 0.7572288E+00 ( 20.605eV)0 0.7258273E+00 ( 19.751eV)0 0.7051411E+00 ( 19.188eV)0 0.7051411E+00 ( 19.188eV)0 0.6826330E+00 ( 18.576eV)0 0.4831550E+00 ( 13.147eV)0 0.4628187E+00 ( 120594eV)0 0.4172140E+00 ( 110353eV)0 0.2832757E+00 ( 7.708eV)0 0.2738150E+00 ( 7.451eV)0 0.2738149E+00 ( 7.451eV)0 0.2546407E+00 ( 6.929eV)0 0.2193097E+00 ( 5.968eV)0 0.2193096E+00 ( 50968eV)0 0.1439843E+00 ( 3.918eV)0 0.9192729E-01 ( 20501eV)0 0.9192641E-01 ( 20501eV)0 -0.1018556E-01 ( -0277eV)0 -0.1018630E-01 ( -0277eV)0 -0.6549399E-01 ( 1.782eV)0 -0.2771860E+00 ( -7.543eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 265 == 0 = OoptimisingBrillou i Zont Porin: 266 == 0 = OoptimisingBrillou i Zont Porin: 267 == 0 = OoptimisingBrillou i Zont Porin: 268 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0182653E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0201648E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0206483E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0194111E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred Warnsin: Lagrange Multiplier tolerance too high: 30773850338591044E-0100 +Try ussinga smaller time stmp0 +Gram-Schmidt besing/peforred, spsi: 1 - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 265 pathlength= 41.863164 k =< 0.00 0182 0182> . 0 =< 0.00 0171 0171> 0 orbistase di2ies:0 0.1664724E+01 ( 45.300eV)0 0.1404737E+01 ( 38.225eV)0 0.1387748E+01 ( 370763eV)0 0.1349258E+01 ( 36.715eV)0 0.1349258E+01 ( 36.715eV)0 0.1346196E+01 ( 36.632eV)0 0.1346195E+01 ( 360632eV)0 0.1322921E+01 ( 35.999eV)0 0.1267633E+01 ( 34.494eV)0 0.1260090E+01 ( 34.289eV)0 0.1109558E+01 ( 30.193eV)0 0.1.96463E+01 ( 29.837eV)0 0.1.96463E+01 ( 29.837eV)0 0.1.82172E+01 ( 29.448eV)0 0.1055723E+01 ( 28.728eV)0 0.1055723E+01 ( 28.728eV)0 0.1024856E+01 ( 270888eV)0 0.8195913E+00 ( 220302eV)0 0.7826025E+00 ( 21.296eV)0 0.7731161E+00 ( 21.038eV)0 0.7731161E+00 ( 21.038eV)0 0.7698347E+00 ( 2 0948eV)0 0.7353154E+00 ( 20.009eV)0 0.7.91770E+00 ( 19.298eV)0 0.7.91770E+00 ( 19.298eV)0 0.7.32113E+00 ( 19.136eV)0 0.4882288E+00 ( 130285eV)0 0.4281038E+00 ( 110649eV)0 0.4088360E+00 ( 110125eV)0 0.2863430E+00 ( 7.792eV)0 0.2655521E+00 ( 7.226eV)0 0.2655521E+00 ( 7.226eV)0 0.2525947E+00 ( 6.874eV)0 0.2525947E+00 ( 6.874eV)0 0.1853289E+00 ( 50043eV)0 0.1438133E+00 ( 3.913eV)0 0.1438133E+00 ( 3.913eV)0 0.5227711E-01 ( 1.423eV)0 0.3605453E-01 ( 0.981eV)0 -06064024E-01 ( -1.650eV)0 -06064025E-01 ( -1.650eV)0 -02714883E+00 ( -7.388eV)0 oBrillou i zont porin: 266 pathlength= 41.948695 k =< 0.91 0182 0182> . 0 =< 0.86 0171 0171> 0 orbistase di2ies:0 0.1631665E+01 ( 44.400eV)0 0.14.0084E+01 ( 38.099eV)0 0.1383329E+01 ( 37.643eV)0 0.1370969E+01 ( 370306eV)0 0.1370969E+01 ( 370306eV)0 0.1330006E+01 ( 36.192eV)0 0.1320942E+01 ( 350945eV)0 0.1320942E+01 ( 350945eV)0 0.1275672E+01 ( 34.713eV)0 0.1261918E+01 ( 34.339eV)0 0.1.96454E+01 ( 29.836eV)0 0.1.86514E+01 ( 29.566eV)0 0.1.86514E+01 ( 29.566eV)0 0.1.72663E+01 ( 29.189eV)0 0.1.55075E+01 ( 28.710eV)0 0.1.55075E+01 ( 28.710eV)0 0.1.29148E+01 ( 28..05eV)0 0.8242507E+00 ( 220429eV)0 0.7934996E+00 ( 21.592eV)0 0.7934996E+00 ( 21.592eV)0 0.7827651E+00 ( 21.300eV)0 0.7704766E+00 ( 20.966eV)0 0.7445497E+00 ( 2 0260eV)0 0.7049897E+00 ( 19.184eV)0 0.7049896E+00 ( 19.184eV)0 0.7044893E+00 ( 19.170eV)0 0.4802129E+00 ( 13.067eV)0 0.4468114E+00 ( 120158eV)0 0.3823884E+00 ( 10.405eV)0 0.2889770E+00 ( 7.863eV)0 0.2826610E+00 ( 7.692eV)0 0.2826609E+00 ( 7.692eV)0 0.2341604E+00 ( 6.372eV)0 0.2341604E+00 ( 6.372eV)0 0.1931172E+00 ( 50255eV)0 0.1404200E+00 ( 3.821eV)0 0.1404200E+00 ( 3.821eV)0 0.9073929E-01 ( 20469eV)0 -0.4793962E-02 ( -0.130eV)0 -05832029E-01 ( 1.587eV)0 -05832029E-01 ( 1.587eV)0 -02686407E+00 ( -70310eV)0 oBrillou i zont porin: 267 pathlength= 42.034225 k =< 0182 0182 0182> . 0 =< 0171 0171 0171> 0 orbistase di2ies:0 0.1580998E+01 ( 43.021eV)0 0.1386867E+01 ( 37.739eV)0 0.1386867E+01 ( 37.739eV)0 0.1386866E+01 ( 37.739eV)0 0.1350941E+01 ( 36.761eV)0 0.1350941E+01 ( 36.761eV)0 0.1292252E+01 ( 350164eV)0 0.1292252E+01 ( 350164eV)0 0.1292252E+01 ( 350164eV)0 0.1267606E+01 ( 34.494eV)0 0.1064069E+01 ( 28.955eV)0 0.1064069E+01 ( 28.955eV)0 0.1064069E+01 ( 28.955eV)0 0.1047041E+01 ( 28.492eV)0 0.1047040E+01 ( 28.492eV)0 0.1047040E+01 ( 28.492eV)0 0.1037826E+01 ( 28.241eV)0 0.8382793E+00 ( 2208 1eV)0 0.8382793E+00 ( 2208 1eV)0 0.8382791E+00 ( 2208 1eV)0 0.7890908E+00 ( 21.472eV)0 0.7690449E+00 ( 20.927eV)0 0.7690421E+00 ( 20.927eV)0 0.7.82757E+00 ( 19.273eV)0 0.7.82755E+00 ( 19.273eV)0 0.7.82755E+00 ( 19.273eV)0 0.4594986E+00 ( 120504eV)0 0.4594984E+00 ( 120504eV)0 0.3453878E+00 ( 9.399eV)0 0.2967655E+00 ( 80075eV)0 0.2967655E+00 ( 80075eV)0 0.2967645E+00 ( 80075eV)0 0.2182406E+00 ( 5.939eV)0 0.2182397E+00 ( 5.939eV)0 0.2182393E+00 ( 5.939eV)0 0.1282289E+00 ( 3.489eV)0 0.1282286E+00 ( 3.489eV)0 0.1282283E+00 ( 3.489eV)0 -05150400E-01 ( 1.402eV)0 -05150416E-01 ( -1.402eV)0 -05150430E-01 ( 1.402eV)0 -02601154E+00 ( -7.078eV)0 oBrillou i zont porin: 268 pathlength= 42.119756 k =< 0273 0182 0182> . 0 =< 0257 0171 0171> 0 orbistase di2ies:0 0.1542799E+01 ( 41.982eV)0 0.1392937E+01 ( 37.904eV)0 0.1392937E+01 ( 37.904eV)0 0.1384723E+01 ( 37.681eV)0 0.1367077E+01 ( 370200eV)0 0.13.6363E+01 ( 350548eV)0 0.1302542E+01 ( 350444eV)0 0.1277017E+01 ( 34.750eV)0 0.1258629E+01 ( 34.249eV)0 0.1258629E+01 ( 34.249eV)0 0.1057864E+01 ( 28.786eV)0 0.1057864E+01 ( 28.786eV)0 0.1039020E+01 ( 28.273eV)0 0.1.22167E+01 ( 27.815eV)0 0.1011120E+01 ( 27.514eV)0 0.1007187E+01 ( 270407eV)0 0.1007187E+01 ( 270407eV)0 0.8927267E+00 ( 24.293eV)0 0.8927265E+00 ( 24.293eV)0 0.8617473E+00 ( 23.450eV)0 0.8091357E+00 ( 220018eV)0 0.8029001E+00 ( 21.848eV)0 0.7624315E+00 ( 2 0747eV)0 0.7298902E+00 ( 19.861eV)0 0.7298902E+00 ( 19.861eV)0 0.7143961E+00 ( 19.440eV)0 0.4550297E+00 ( 120382eV)0 0.4321243E+00 ( 11.759eV)0 0.3095823E+00 ( 8.424eV)0 0.3078046E+00 ( 8.376eV)0 0.3003377E+00 ( 8.173eV)0 0.3003376E+00 ( 8.173eV)0 0.2591329E+00 ( 7.051eV)0 0.2139947E+00 ( 5.823eV)0 0.2139947E+00 ( 5.823eV)0 0.1567650E+00 ( 40266eV)0 0.1.70698E+00 ( 2.914eV)0 0.1070697E+00 ( 2.914eV)0 -0.4082892E-01 ( 1.111eV)0 -04082892E-01 ( 1.111eV)0 -09540057E-01 ( -20596eV)0 -0.2459636E+00 ( -6.693eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 269 == 0 = OoptimisingBrillou i Zont Porin: 270 == 0 = OoptimisingBrillou i Zont Porin: 271 == 0 = OoptimisingBrillou i Zont Porin: 272 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0993539E-04 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0111059E-03 ( -04 1999E+02) - error(afnte)= 0.213163E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0983638E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0891699E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred Warnsin: Lagrange Multiplier tolerance too high: 4.046621947323530E-003 +Try ussinga smaller time stmp0 +Gram-Schmidt besing/peforred, spsi: 1 - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 269 pathlength= 42.205287 k =< 0363 0182 0182> . 0 =< 0342 0171 0171> 0 orbistase di2ies:0 0.1525070E+01 ( 410500eV)0 0.1429487E+01 ( 38.899eV)0 0.1391442E+01 ( 37.863eV)0 0.1391442E+01 ( 37.863eV)0 0.1343608E+01 ( 36.562eV)0 0.1311094E+01 ( 35.677eV)0 0.1292023E+01 ( 350158eV)0 0.1277999E+01 ( 34.776eV)0 0.1218328E+01 ( 33.153eV)0 0.1218328E+01 ( 33.153eV)0 0.1054140E+01 ( 28.685eV)0 0.1054140E+01 ( 28.685eV)0 0.1019111E+01 ( 27.732eV)0 0.9760032E+00 ( 26.559eV)0 0.9698735E+00 ( 26.392eV)0 0.9693044E+00 ( 26.376eV)0 0.9693044E+00 ( 26.376eV)0 0.9344796E+00 ( 250429eV)0 0.9344796E+00 ( 250429eV)0 0.8944027E+00 ( 24.338eV)0 0.84 1168E+00 ( 22.910eV)0 0.8417603E+00 ( 22.906eV)0 0.7683873E+00 ( 2 0909eV)0 0.7683872E+00 ( 2 0909eV)0 0.7530666E+00 ( 20.492eV)0 0.7224799E+00 ( 19.660eV)0 0.4336566E+00 ( 11.800eV)0 0.4029211E+00 ( 10.964eV)0 0.3271160E+00 ( 8.901eV)0 0.3072787E+00 ( 8.362eV)0 0.2963140E+00 ( 8.063eV)0 0.2963140E+00 ( 8.063eV)0 0.2719054E+00 ( 7.399eV)0 0.2173499E+00 ( 50914eV)0 0.2173499E+00 ( 50914eV)0 0.1821286E+00 ( 4.956eV)0 0.8353852E-01 ( 20273eV)0 0.8353843E-01 ( 20273eV)0 -02792745E-01 ( -0.760eV)0 -02792749E-01 ( -0.760eV)0 -01353581E+00 ( -3.683eV)0 -02262509E+00 ( -6.157eV)0 oBrillou i zont porin: 270 pathlength= 42.290817 k =< 0455 0182 0182> . 0 =< 0428 0171 0171> 0 orbistase di2ies:0 0.1536920E+01 ( 410822eV)0 0.1482113E+01 ( 40.331eV)0 0.1388894E+01 ( 37.794eV)0 0.1388894E+01 ( 37.794eV)0 0.1322460E+01 ( 350986eV)0 0.1306598E+01 ( 350555eV)0 0.1302294E+01 ( 35.437eV)0 0.1284788E+01 ( 34.961eV)0 0.1183697E+01 ( 32.210eV)0 0.1183697E+01 ( 32.210eV)0 0.1043499E+01 ( 28.395eV)0 0.1043499E+01 ( 28.395eV)0 0.1009194E+01 ( 270462eV)0 0.1009194E+01 ( 270462eV)0 0.9797859E+00 ( 260662eV)0 0.9350710E+00 ( 250445eV)0 0.9287407E+00 ( 250273eV)0 0.9267836E+00 ( 25.219eV)0 0.8916803E+00 ( 240264eV)0 0.8916803E+00 ( 240264eV)0 0.8837146E+00 ( 240047eV)0 0.8829716E+00 ( 240027eV)0 0.8150017E+00 ( 22.177eV)0 0.8150016E+00 ( 22.177eV)0 0.7426476E+00 ( 20.209eV)0 0.7321221E+00 ( 19.922eV)0 0.3990269E+00 ( 1 0858eV)0 0.3746701E+00 ( 10.195eV)0 0.3555000E+00 ( 9.674eV)0 0.3490759E+00 ( 9.499eV)0 0.2911296E+00 ( 7.922eV)0 0.2911296E+00 ( 7.922eV)0 0.2387952E+00 ( 6.498eV)0 0.2217617E+00 ( 6.034eV)0 0.2217616E+00 ( 6.034eV)0 0.2089320E+00 ( 5.685eV)0 0.6671993E-01 ( 1.816eV)0 0.6671982E-01 ( 1.816eV)0 -01737312E-01 ( -0.473eV)0 -01737318E-01 ( -0.473eV)0 -01707218E+00 ( -4.646eV)0 -0.2011036E+00 ( -5.472eV)0 oBrillou i zont porin: 271 pathlength= 42.376348 k =< 0545 0182 0182> . 0 =< 0513 0171 0171> 0 orbistase di2ies:0 0.1536923E+01 ( 410822eV)0 0.1520896E+01 ( 410386eV)0 0.1388894E+01 ( 37.794eV)0 0.1388894E+01 ( 37.794eV)0 0.1322460E+01 ( 350986eV)0 0.1306597E+01 ( 35.555eV)0 0.1302294E+01 ( 35.437eV)0 0.1284789E+01 ( 34.961eV)0 0.1183696E+01 ( 32.210eV)0 0.1183696E+01 ( 32.210eV)0 0.1043499E+01 ( 28.395eV)0 0.1043499E+01 ( 28.395eV)0 0.1009194E+01 ( 270462eV)0 0.1009194E+01 ( 270462eV)0 0.9797857E+00 ( 260662eV)0 0.9350708E+00 ( 250445eV)0 0.9287410E+00 ( 250273eV)0 0.9267837E+00 ( 250219eV)0 0.8916807E+00 ( 24.264eV)0 0.8916806E+00 ( 24.264eV)0 0.8837147E+00 ( 24.047eV)0 0.8829716E+00 ( 240027eV)0 0.8150019E+00 ( 22.178eV)0 0.8150016E+00 ( 22.177eV)0 0.7426477E+00 ( 2 0209eV)0 0.7321221E+00 ( 19.922eV)0 0.3990271E+00 ( 10.858eV)0 0.3746702E+00 ( 10.195eV)0 0.3554999E+00 ( 9.674eV)0 0.3490760E+00 ( 9.499eV)0 0.2911297E+00 ( 7.922eV)0 0.2911296E+00 ( 7.922eV)0 0.2387952E+00 ( 6.498eV)0 0.2217617E+00 ( 6.034eV)0 0.2217617E+00 ( 6.034eV)0 0.2089322E+00 ( 50685eV)0 0.6672000E-01 ( 1.816eV)0 0.6671979E-01 ( 1.816eV)0 -01737263E-01 ( -0.473eV)0 -01737304E-01 ( -0.473eV)0 -01707215E+00 ( -4.646eV)0 -0.2011035E+00 ( -5.472eV)0 oBrillou i zont porin: 272 pathlength= 42.461879 k =< 0636 0182 0182> . 0 =< 0599 0171 0171> 0 orbistase di2ies:0 0.1582198E+01 ( 43.054eV)0 0.1525070E+01 ( 410500eV)0 0.1391442E+01 ( 37.863eV)0 0.1391442E+01 ( 37.863eV)0 0.1343607E+01 ( 36.562eV)0 0.1311095E+01 ( 35.677eV)0 0.1292023E+01 ( 350158eV)0 0.1277998E+01 ( 34.776eV)0 0.1218328E+01 ( 33.153eV)0 0.1218328E+01 ( 33.153eV)0 0.1054140E+01 ( 28.685eV)0 0.1054140E+01 ( 28.685eV)0 0.1019111E+01 ( 27.732eV)0 0.9760032E+00 ( 26.559eV)0 0.9698735E+00 ( 26.392eV)0 0.9693045E+00 ( 26.376eV)0 0.9693043E+00 ( 26.376eV)0 0.9344797E+00 ( 250429eV)0 0.9344797E+00 ( 250429eV)0 0.8944027E+00 ( 24.338eV)0 0.84 1169E+00 ( 22.910eV)0 0.8417603E+00 ( 22.906eV)0 0.7683875E+00 ( 2 0909eV)0 0.7683873E+00 ( 2 0909eV)0 0.7530666E+00 ( 20.492eV)0 0.7224799E+00 ( 19.660eV)0 0.4336567E+00 ( 11.800eV)0 0.4029211E+00 ( 10.964eV)0 0.3271161E+00 ( 80901eV)0 0.3072787E+00 ( 8.362eV)0 0.2963140E+00 ( 8.063eV)0 0.2963137E+00 ( 80063eV)0 0.2719054E+00 ( 7.399eV)0 0.2173502E+00 ( 50914eV)0 0.2173499E+00 ( 50914eV)0 0.1821288E+00 ( 4.956eV)0 0.8353852E-01 ( 20273eV)0 0.8353850E-01 ( 20273eV)0 -02792715E-01 ( -0.760eV)0 -02792720E-01 ( -0.760eV)0 -01353579E+00 ( -3.683eV)0 -02262507E+00 ( -6.157eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 273 == 0 = OoptimisingBrillou i Zont Porin: 274 == 0 = OoptimisingBrillou i Zont Porin: 275 == 0 = OoptimisingBrillou i Zont Porin: 276 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0931708E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0967901E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0100039E-03 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0186610E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 273 pathlength= 42.547409 k =< 0727 0182 0182> . 0 =< 0684 0171 0171> 0 orbistase di2ies:0 0.1597872E+01 ( 43.481eV)0 0.1542799E+01 ( 41.982eV)0 0.1392937E+01 ( 37.904eV)0 0.1392937E+01 ( 37.904eV)0 0.1367077E+01 ( 370200eV)0 0.13.6363E+01 ( 350548eV)0 0.1302542E+01 ( 350444eV)0 0.1277017E+01 ( 34.750eV)0 0.1258629E+01 ( 34.249eV)0 0.1258629E+01 ( 34.249eV)0 0.1057865E+01 ( 28.786eV)0 0.1057865E+01 ( 28.786eV)0 0.1039020E+01 ( 28.273eV)0 0.1.22166E+01 ( 270815eV)0 0.1011120E+01 ( 27.514eV)0 0.1007187E+01 ( 270407eV)0 0.1007187E+01 ( 270407eV)0 0.8927264E+00 ( 240293eV)0 0.8927263E+00 ( 240293eV)0 0.8617478E+00 ( 23.450eV)0 0.8091362E+00 ( 220018eV)0 0.8029023E+00 ( 21.848eV)0 0.7624292E+00 ( 20.747eV)0 0.7298902E+00 ( 19.861eV)0 0.7298902E+00 ( 19.861eV)0 0.7143962E+00 ( 19.440eV)0 0.4550297E+00 ( 120382eV)0 0.4321240E+00 ( 110759eV)0 0.3095827E+00 ( 80424eV)0 0.3078046E+00 ( 8.376eV)0 0.3003378E+00 ( 80173eV)0 0.3003377E+00 ( 8.173eV)0 0.2591316E+00 ( 7.051eV)0 0.2139947E+00 ( 5.823eV)0 0.2139945E+00 ( 5.823eV)0 0.1567653E+00 ( 40266eV)0 0.1.70699E+00 ( 2.914eV)0 0.1070698E+00 ( 2.914eV)0 -04082869E-01 ( 1.111eV)0 -04082889E-01 ( 1.111eV)0 -09540035E-01 ( -20596eV)0 -0.2459635E+00 ( -6.693eV)0 oBrillou i zont porin: 274 pathlength= 42.632940 k =< 0818 0182 0182> . 0 =< 0770 0171 0171> 0 orbistase di2ies:0 0.1580997E+01 ( 43.021eV)0 0.1386867E+01 ( 37.739eV)0 0.1386867E+01 ( 37.739eV)0 0.1386865E+01 ( 37.739eV)0 0.1350943E+01 ( 36.761eV)0 0.1350942E+01 ( 36.761eV)0 0.1292252E+01 ( 350164eV)0 0.1292252E+01 ( 350164eV)0 0.1292252E+01 ( 350164eV)0 0.1267606E+01 ( 34.494eV)0 0.1064069E+01 ( 28.955eV)0 0.1064069E+01 ( 28.955eV)0 0.1064069E+01 ( 28.955eV)0 0.1047041E+01 ( 28.492eV)0 0.1047041E+01 ( 28.492eV)0 0.1047040E+01 ( 28.492eV)0 0.1037826E+01 ( 28.241eV)0 0.8382792E+00 ( 2208 1eV)0 0.8382790E+00 ( 2208 1eV)0 0.8382788E+00 ( 2208 1eV)0 0.7890937E+00 ( 21.473eV)0 0.7690422E+00 ( 2 0927eV)0 0.7690421E+00 ( 20.927eV)0 0.7.82758E+00 ( 19.273eV)0 0.7.82757E+00 ( 19.273eV)0 0.7.82756E+00 ( 19.273eV)0 0.4594987E+00 ( 120504eV)0 0.4594984E+00 ( 120504eV)0 0.3453879E+00 ( 9.399eV)0 0.2967655E+00 ( 80075eV)0 0.2967655E+00 ( 80075eV)0 0.2967655E+00 ( 80075eV)0 0.2182391E+00 ( 5.939eV)0 0.2182391E+00 ( 5.939eV)0 0.2182390E+00 ( 5.939eV)0 0.1282292E+00 ( 3.489eV)0 0.1282292E+00 ( 3.489eV)0 0.1282291E+00 ( 3.489eV)0 -05150426E-01 ( -1.402eV)0 -05150427E-01 ( -1.402eV)0 -05150428E-01 ( -1.402eV)0 -02601155E+00 ( -7.078eV)0 oBrillou i zont porin: 275 pathlength= 42.718471 k =< 0909 0182 0182> . 0 =< 0855 0171 0171> 0 orbistase di2ies:0 0.1631665E+01 ( 44.400eV)0 0.1557484E+01 ( 420382eV)0 0.14.0084E+01 ( 38.099eV)0 0.1383330E+01 ( 37.643eV)0 0.1370969E+01 ( 370306eV)0 0.1370969E+01 ( 370306eV)0 0.1320943E+01 ( 350945eV)0 0.1320942E+01 ( 350945eV)0 0.1275671E+01 ( 34.713eV)0 0.1261918E+01 ( 34.339eV)0 0.1.96454E+01 ( 29.836eV)0 0.1.86514E+01 ( 29.566eV)0 0.1.86514E+01 ( 29.566eV)0 0.1.72663E+01 ( 29.189eV)0 0.1.55075E+01 ( 28.710eV)0 0.1.55075E+01 ( 28.710eV)0 0.1.29148E+01 ( 28..05eV)0 0.8242508E+00 ( 22.429eV)0 0.7934997E+00 ( 21.592eV)0 0.7934996E+00 ( 21.592eV)0 0.7827651E+00 ( 21.300eV)0 0.7704767E+00 ( 2 0966eV)0 0.7445497E+00 ( 2 0260eV)0 0.7049897E+00 ( 19.184eV)0 0.7049897E+00 ( 19.184eV)0 0.7044893E+00 ( 19.170eV)0 0.4802129E+00 ( 13.067eV)0 0.4468116E+00 ( 120158eV)0 0.3823883E+00 ( 10.405eV)0 0.2889770E+00 ( 7.863eV)0 0.2826611E+00 ( 7.692eV)0 0.2826610E+00 ( 7.692eV)0 0.2341604E+00 ( 6.372eV)0 0.2341603E+00 ( 6.372eV)0 0.1931172E+00 ( 50255eV)0 0.1404201E+00 ( 3.821eV)0 0.1404200E+00 ( 3.821eV)0 0.9073936E-01 ( 20469eV)0 -0.4793969E-02 ( -0.130eV)0 -05832027E-01 ( -1.587eV)0 -05832028E-01 ( 1.587eV)0 -02686407E+00 ( -70310eV)0 oBrillou i zont porin: 276 pathlength= 43.578043 k =< 0.00 0273 0182> . 0 =< 0.00 0257 0171> 0 orbistase di2ies:0 0.1638063E+01 ( 44.574eV)0 0.1404219E+01 ( 38.2 1eV)0 0.1398625E+01 ( 38.059eV)0 0.1349047E+01 ( 36.710eV)0 0.1348902E+01 ( 36.706eV)0 0.1331346E+01 ( 36.228eV)0 0.1305259E+01 ( 350518eV)0 0.1279284E+01 ( 3408 1eV)0 0.1275980E+01 ( 34.721eV)0 0.1230915E+01 ( 33.495eV)0 0.1091239E+01 ( 29.694eV)0 0.1091134E+01 ( 29.692eV)0 0.1061324E+01 ( 28.880eV)0 0.1.51227E+01 ( 28.606eV)0 0.1020224E+01 ( 270762eV)0 0.1015309E+01 ( 270628eV)0 0.1009421E+01 ( 27.468eV)0 0.8779758E+00 ( 23.891eV)0 0.8165606E+00 ( 22.220eV)0 0.8093322E+00 ( 220023eV)0 0.8068130E+00 ( 21.955eV)0 0.8061881E+00 ( 21.938eV)0 0.7577634E+00 ( 2 0620eV)0 0.7362677E+00 ( 2 0035eV)0 0.7230571E+00 ( 19.676eV)0 0.7068854E+00 ( 19.235eV)0 0.4727928E+00 ( 120865eV)0 0.3964002E+00 ( 10.787eV)0 0.3734410E+00 ( 10.162eV)0 0.2894389E+00 ( 7.876eV)0 0.2891885E+00 ( 7.869eV)0 0.2650745E+00 ( 7.213eV)0 0.2570793E+00 ( 6.996eV)0 0.2275978E+00 ( 6.193eV)0 0.1917605E+00 ( 5.218eV)0 0.1636369E+00 ( 4.453eV)0 0.1395773E+00 ( 3.798eV)0 0.6415325E-01 ( 1.746eV)0 0.3240454E-01 ( 0.882eV)0 -0.4880538E-01 ( 1.328eV)0 -0.1054525E+00 ( -2.870eV)0 -02572759E+00 ( -7.001eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 277 == 0 = OoptimisingBrillou i Zont Porin: 278 == 0 = OoptimisingBrillou i Zont Porin: 279 == 0 = OoptimisingBrillou i Zont Porin: 280 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0193019E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0197395E-03 ( -04 1998E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0208352E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0990093E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 277 pathlength= 43.663574 k =< 0.91 0273 0182> . 0 =< 0.86 0257 0171> 0 orbistase di2ies:0 0.1628037E+01 ( 44.301eV)0 0.1520881E+01 ( 410386eV)0 0.1401966E+01 ( 38.150eV)0 0.1367269E+01 ( 370206eV)0 0.1356248E+01 ( 36.906eV)0 0.1323247E+01 ( 36.008eV)0 0.1286439E+01 ( 35.006eV)0 0.1286367E+01 ( 35.004eV)0 0.1275589E+01 ( 34.7 1eV)0 0.1239183E+01 ( 330720eV)0 0.1.83105E+01 ( 29.473eV)0 0.1.82604E+01 ( 29.459eV)0 0.1049547E+01 ( 28.560eV)0 0.1.37926E+01 ( 28.244eV)0 0.1.25972E+01 ( 27.918eV)0 0.1015403E+01 ( 27.631eV)0 0.10.9105E+01 ( 270459eV)0 0.8816515E+00 ( 23.991eV)0 0.8427631E+00 ( 220933eV)0 0.8222788E+00 ( 22.376eV)0 0.8088264E+00 ( 22.009eV)0 0.8053370E+00 ( 21.915eV)0 0.7435102E+00 ( 2 0232eV)0 0.7434540E+00 ( 20.231eV)0 0.7248089E+00 ( 19.723eV)0 0.7067732E+00 ( 19.232eV)0 0.4669449E+00 ( 120706eV)0 0.4176153E+00 ( 11.363eV)0 0.3459814E+00 ( 9.415eV)0 0.2982044E+00 ( 80115eV)0 0.2921549E+00 ( 7.950eV)0 0.2749792E+00 ( 7.483eV)0 0.2609653E+00 ( 7.101eV)0 0.2181939E+00 ( 50937eV)0 0.1817338E+00 ( 4.945eV)0 0.1775137E+00 ( 4.830eV)0 0.13.5592E+00 ( 3.553eV)0 0.8540366E-01 ( 20324eV)0 0.2415288E-02 ( 0.066eV)0 -0.4671760E-01 ( 1.271eV)0 -0.1029152E+00 ( -2.800eV)0 -02544406E+00 ( -6.924eV)0 oBrillou i zont porin: 278 pathlength= 43.749104 k =< 0182 0273 0182> . 0 =< 0171 0257 0171> 0 orbistase di2ies:0 0.1542799E+01 ( 41.982eV)0 0.1392937E+01 ( 37.904eV)0 0.1392937E+01 ( 37.904eV)0 0.1384722E+01 ( 37.681eV)0 0.1367077E+01 ( 370200eV)0 0.13.6363E+01 ( 350548eV)0 0.1302543E+01 ( 350444eV)0 0.1277014E+01 ( 340750eV)0 0.1258632E+01 ( 34.249eV)0 0.1258629E+01 ( 34.249eV)0 0.1057865E+01 ( 28.786eV)0 0.1057864E+01 ( 28.786eV)0 0.1039020E+01 ( 28.273eV)0 0.1.22167E+01 ( 27.815eV)0 0.1011120E+01 ( 27.514eV)0 0.1007187E+01 ( 270407eV)0 0.1007187E+01 ( 270407eV)0 0.8927264E+00 ( 240293eV)0 0.8927264E+00 ( 240293eV)0 0.8617473E+00 ( 23.450eV)0 0.8091362E+00 ( 220018eV)0 0.8029022E+00 ( 21.848eV)0 0.7624291E+00 ( 20.747eV)0 0.7298900E+00 ( 19.861eV)0 0.7298900E+00 ( 19.861eV)0 0.7143960E+00 ( 19.440eV)0 0.4550294E+00 ( 120382eV)0 0.4321241E+00 ( 110759eV)0 0.3095827E+00 ( 80424eV)0 0.3078046E+00 ( 8.376eV)0 0.3003376E+00 ( 8.173eV)0 0.3003376E+00 ( 8.173eV)0 0.2591323E+00 ( 7.051eV)0 0.2139946E+00 ( 5.823eV)0 0.2139946E+00 ( 5.823eV)0 0.1567645E+00 ( 40266eV)0 0.1.70698E+00 ( 2.914eV)0 0.1070698E+00 ( 2.914eV)0 -04082896E-01 ( 1.111eV)0 -04082897E-01 ( 1.111eV)0 -09540058E-01 ( -20596eV)0 -0.2459636E+00 ( -6.693eV)0 oBrillou i zont porin: 279 pathlength= 43.834635 k =< 0273 0273 0182> . 0 =< 0257 0257 0171> 0 orbistase di2ies:0 0.1491141E+01 ( 40.576eV)0 0.1411385E+01 ( 38.406eV)0 0.1375757E+01 ( 370437eV)0 0.1375756E+01 ( 370437eV)0 0.1370133E+01 ( 37.284eV)0 0.1305941E+01 ( 350537eV)0 0.1281388E+01 ( 340869eV)0 0.1279230E+01 ( 34.810eV)0 0.1279230E+01 ( 34.810eV)0 0.1231625E+01 ( 33.514eV)0 0.1048408E+01 ( 28.529eV)0 0.1028362E+01 ( 27.983eV)0 0.1.20048E+01 ( 27.757eV)0 0.1.20048E+01 ( 27.757eV)0 0.9943837E+00 ( 27.059eV)0 0.9706033E+00 ( 26.412eV)0 0.9706033E+00 ( 26.412eV)0 0.9494579E+00 ( 25.836eV)0 0.9109433E+00 ( 240788eV)0 0.9109433E+00 ( 240788eV)0 0.8166684E+00 ( 22.223eV)0 0.8077985E+00 ( 21.981eV)0 0.7812817E+00 ( 21.260eV)0 0.7378237E+00 ( 2 0077eV)0 0.7378236E+00 ( 2 0077eV)0 0.7334585E+00 ( 19.959eV)0 0.4504621E+00 ( 12.258eV)0 0.4178200E+00 ( 11.370eV)0 0.3181773E+00 ( 8.658eV)0 0.3146229E+00 ( 8.561eV)0 0.3146209E+00 ( 8.561eV)0 0.2696996E+00 ( 7.339eV)0 0.2602939E+00 ( 7.083eV)0 0.2602920E+00 ( 7.083eV)0 0.2189886E+00 ( 5.959eV)0 0.1261077E+00 ( 3.432eV)0 0.1261076E+00 ( 3.432eV)0 0.7919327E-01 ( 20155eV)0 -0.3266261E-01 ( -0.889eV)0 -08320840E-01 ( -20264eV)0 -08320851E-01 ( 20264eV)0 -02318811E+00 ( -60310eV)0 oBrillou i zont porin: 280 pathlength= 43.920166 k =< 0363 0273 0182> . 0 =< 0342 0257 0171> 0 orbistase di2ies:0 0.1527449E+01 ( 41.564eV)0 0.1412109E+01 ( 38.426eV)0 0.1400730E+01 ( 380116eV)0 0.1382265E+01 ( 37.614eV)0 0.1352147E+01 ( 36.794eV)0 0.1293398E+01 ( 350195eV)0 0.1292101E+01 ( 350160eV)0 0.1288992E+01 ( 350076eV)0 0.1239621E+01 ( 33.732eV)0 0.1201433E+01 ( 32.693eV)0 0.1040068E+01 ( 28.302eV)0 0.1.25006E+01 ( 27.892eV)0 0.1024512E+01 ( 27.879eV)0 0.1001634E+01 ( 270256eV)0 0.9763552E+00 ( 26.568eV)0 0.9722983E+00 ( 26.458eV)0 0.9494275E+00 ( 25.835eV)0 0.9457090E+00 ( 25.734eV)0 0.9234456E+00 ( 25.128eV)0 0.9092506E+00 ( 240742eV)0 0.8407735E+00 ( 22.879eV)0 0.8320479E+00 ( 22.641eV)0 0.7793473E+00 ( 21.207eV)0 0.7762267E+00 ( 21.122eV)0 0.7565242E+00 ( 2 0586eV)0 0.7478251E+00 ( 20.350eV)0 0.4368003E+00 ( 11.886eV)0 0.3923338E+00 ( 10.676eV)0 0.3374416E+00 ( 9.182eV)0 0.3252524E+00 ( 80851eV)0 0.3160906E+00 ( 8.601eV)0 0.3046433E+00 ( 8.290eV)0 0.2595093E+00 ( 7.062eV)0 0.2337210E+00 ( 6.360eV)0 0.2292024E+00 ( 6.237eV)0 0.1472043E+00 ( 4.006eV)0 0.9588061E-01 ( 20609eV)0 0.5792462E-01 ( 1.576eV)0 -02692003E-01 ( -0.733eV)0 -06701786E-01 ( 1.824eV)0 -01223665E+00 ( -3.330eV)0 -02122977E+00 ( -5.777eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 281 == 0 = OoptimisingBrillou i Zont Porin: 282 == 0 = OoptimisingBrillou i Zont Porin: 283 == 0 = OoptimisingBrillou i Zont Porin: 284 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0104068E-03 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0100003E-03 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0844706E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0100742E-03 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 281 pathlength= 44.005696 k =< 0455 0273 0182> . 0 =< 0428 0257 0171> 0 orbistase di2ies:0 0.1499941E+01 ( 40.816eV)0 0.1496517E+01 ( 40.723eV)0 0.1398429E+01 ( 38.054eV)0 0.1388691E+01 ( 37.789eV)0 0.1325522E+01 ( 36.070eV)0 0.13.2151E+01 ( 35.434eV)0 0.1298012E+01 ( 350321eV)0 0.1294436E+01 ( 350224eV)0 0.1195669E+01 ( 32.536eV)0 0.1177497E+01 ( 32.042eV)0 0.1052847E+01 ( 28.650eV)0 0.1044033E+01 ( 28.410eV)0 0.1.11830E+01 ( 27.534eV)0 0.1010281E+01 ( 27.491eV)0 0.10.3306E+01 ( 27.302eV)0 0.9765650E+00 ( 26.574eV)0 0.9272951E+00 ( 25.233eV)0 0.8949172E+00 ( 24.352eV)0 0.8918300E+00 ( 24.268eV)0 0.8819457E+00 ( 23.999eV)0 0.8662398E+00 ( 23.572eV)0 0.8592840E+00 ( 23.382eV)0 0.8167624E+00 ( 22.225eV)0 0.7944143E+00 ( 21.617eV)0 0.7700191E+00 ( 20.953eV)0 0.7589698E+00 ( 2 0653eV)0 0.4091565E+00 ( 110134eV)0 0.3724151E+00 ( 10.134eV)0 0.3653912E+00 ( 9.943eV)0 0.3379062E+00 ( 9.195eV)0 0.3238762E+00 ( 80813eV)0 0.3192439E+00 ( 8.687eV)0 0.2529748E+00 ( 6.884eV)0 0.2416091E+00 ( 6.575eV)0 0.2009587E+00 ( 5.468eV)0 0.1720326E+00 ( 4.681eV)0 0.7023831E-01 ( 1.9 1eV)0 0.5471227E-01 ( 1.489eV)0 -03228794E-01 ( -0.879eV)0 -0.4851606E-01 ( 1.320eV)0 -01572582E+00 ( -40279eV)0 -01873520E+00 ( -5.098eV)0 oBrillou i zont porin: 282 pathlength= 44.091227 k =< 0545 0273 0182> . 0 =< 0513 0257 0171> 0 orbistase di2ies:0 0.1544065E+01 ( 420016eV)0 0.1446542E+01 ( 39.363eV)0 0.1398429E+01 ( 38.054eV)0 0.1388691E+01 ( 37.789eV)0 0.1325527E+01 ( 36.070eV)0 0.13.2148E+01 ( 350434eV)0 0.1298010E+01 ( 350321eV)0 0.1294435E+01 ( 35.224eV)0 0.1195669E+01 ( 32.536eV)0 0.1177497E+01 ( 32.042eV)0 0.1052847E+01 ( 28.650eV)0 0.1044033E+01 ( 28.410eV)0 0.1.11830E+01 ( 27.534eV)0 0.1010281E+01 ( 27.491eV)0 0.10.3306E+01 ( 27.302eV)0 0.9765654E+00 ( 26.574eV)0 0.9272962E+00 ( 25.233eV)0 0.8949171E+00 ( 24.352eV)0 0.8918320E+00 ( 24.268eV)0 0.8819425E+00 ( 23.999eV)0 0.8662397E+00 ( 23.572eV)0 0.8592840E+00 ( 23.382eV)0 0.8167623E+00 ( 22.225eV)0 0.7944144E+00 ( 21.617eV)0 0.7700191E+00 ( 20.953eV)0 0.7589693E+00 ( 2 0653eV)0 0.4091565E+00 ( 110134eV)0 0.3724148E+00 ( 10.134eV)0 0.3653913E+00 ( 9.943eV)0 0.3379062E+00 ( 9.195eV)0 0.3238762E+00 ( 80813eV)0 0.3192439E+00 ( 8.687eV)0 0.2529747E+00 ( 6.884eV)0 0.2416090E+00 ( 6.575eV)0 0.2009586E+00 ( 5.468eV)0 0.1720326E+00 ( 4.681eV)0 0.7023822E-01 ( 1.9 1eV)0 0.5471201E-01 ( 1.489eV)0 -03228807E-01 ( -0.879eV)0 -0.4851645E-01 ( 1.320eV)0 -01572583E+00 ( -40279eV)0 -01873523E+00 ( -5.098eV)0 oBrillou i zont porin: 283 pathlength= 44.176758 k =< 0636 0273 0182> . 0 =< 0599 0257 0171> 0 orbistase di2ies:0 0.1542481E+01 ( 410973eV)0 0.1527449E+01 ( 41.564eV)0 0.1412108E+01 ( 38.426eV)0 0.1382265E+01 ( 37.614eV)0 0.1352147E+01 ( 36.794eV)0 0.1293398E+01 ( 350195eV)0 0.1292102E+01 ( 350160eV)0 0.1288991E+01 ( 35.076eV)0 0.1239621E+01 ( 33.732eV)0 0.1201433E+01 ( 32.693eV)0 0.1040068E+01 ( 28.302eV)0 0.1.25006E+01 ( 27.892eV)0 0.1024512E+01 ( 27.879eV)0 0.1001634E+01 ( 270256eV)0 0.9763560E+00 ( 26.568eV)0 0.9722985E+00 ( 26.458eV)0 0.9494280E+00 ( 25.835eV)0 0.9457097E+00 ( 250734eV)0 0.9234441E+00 ( 25.128eV)0 0.9092506E+00 ( 240742eV)0 0.8407708E+00 ( 22.879eV)0 0.8320500E+00 ( 22.641eV)0 0.7793478E+00 ( 21.207eV)0 0.7762261E+00 ( 21.122eV)0 0.7565244E+00 ( 2 0586eV)0 0.7478253E+00 ( 2 0350eV)0 0.4368003E+00 ( 11.886eV)0 0.3923338E+00 ( 10.676eV)0 0.3374413E+00 ( 9.182eV)0 0.3252524E+00 ( 80851eV)0 0.3160910E+00 ( 8.601eV)0 0.3046429E+00 ( 8.290eV)0 0.2595092E+00 ( 7.062eV)0 0.2337209E+00 ( 6.360eV)0 0.2292023E+00 ( 6.237eV)0 0.1472047E+00 ( 4.006eV)0 0.9588038E-01 ( 20609eV)0 0.5792463E-01 ( 1.576eV)0 -02692001E-01 ( -0.733eV)0 -06701794E-01 ( 1.824eV)0 -01223665E+00 ( -3.330eV)0 -02122977E+00 ( -5.777eV)0 oBrillou i zont porin: 284 pathlength= 44.262288 k =< 0727 0273 0182> . 0 =< 0684 0257 0171> 0 orbistase di2ies:0 0.1560222E+01 ( 42.456eV)0 0.1491140E+01 ( 40.576eV)0 0.1411385E+01 ( 38.406eV)0 0.1375757E+01 ( 370437eV)0 0.1375757E+01 ( 370437eV)0 0.1305941E+01 ( 350537eV)0 0.1281388E+01 ( 340869eV)0 0.1279230E+01 ( 34.810eV)0 0.1279230E+01 ( 34.810eV)0 0.1231625E+01 ( 33.514eV)0 0.1048408E+01 ( 28.529eV)0 0.1028361E+01 ( 27.983eV)0 0.1.20048E+01 ( 27.757eV)0 0.1.20048E+01 ( 27.757eV)0 0.9943840E+00 ( 27.059eV)0 0.9706033E+00 ( 26.412eV)0 0.9706031E+00 ( 26.412eV)0 0.9494582E+00 ( 25.836eV)0 0.9109432E+00 ( 24.788eV)0 0.9109432E+00 ( 24.788eV)0 0.8166691E+00 ( 220223eV)0 0.8077991E+00 ( 21.982eV)0 0.7812806E+00 ( 21.260eV)0 0.7378236E+00 ( 2 0077eV)0 0.7378235E+00 ( 2 0077eV)0 0.7334588E+00 ( 19.959eV)0 0.4504624E+00 ( 120258eV)0 0.4178196E+00 ( 11.370eV)0 0.3181772E+00 ( 80658eV)0 0.3146228E+00 ( 80561eV)0 0.3146226E+00 ( 80561eV)0 0.2696995E+00 ( 7.339eV)0 0.2602920E+00 ( 7.083eV)0 0.2602918E+00 ( 7.083eV)0 0.2189886E+00 ( 5.959eV)0 0.1261080E+00 ( 3.432eV)0 0.1261080E+00 ( 3.432eV)0 0.7919324E-01 ( 20155eV)0 -0.3266249E-01 ( -0.889eV)0 -08320852E-01 ( -20264eV)0 -08320859E-01 ( 20264eV)0 -02318812E+00 ( -60310eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 285 == 0 = OoptimisingBrillou i Zont Porin: 286 == 0 = OoptimisingBrillou i Zont Porin: 287 == 0 = OoptimisingBrillou i Zont Porin: 288 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0981277E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0969122E-04 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0188788E-03 ( -04 1998E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0187081E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred Warnsin: Lagrange Multiplier tolerance too high: 7.804896073059954E-0060 +Try ussinga smaller time stmp0 +Gram-Schmidt besing/peforred, spsi: 1 - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 285 pathlength= 44.347819 k =< 0818 0273 0182> . 0 =< 0770 0257 0171> 0 orbistase di2ies:0 0.1542799E+01 ( 41.982eV)0 0.1392937E+01 ( 37.904eV)0 0.1392936E+01 ( 37.904eV)0 0.1384724E+01 ( 37.681eV)0 0.1367077E+01 ( 370200eV)0 0.13.6363E+01 ( 350548eV)0 0.1302542E+01 ( 350444eV)0 0.1277017E+01 ( 34.750eV)0 0.1258630E+01 ( 34.249eV)0 0.1258629E+01 ( 34.249eV)0 0.1057864E+01 ( 28.786eV)0 0.1057864E+01 ( 28.786eV)0 0.1039020E+01 ( 28.273eV)0 0.1.22167E+01 ( 27.815eV)0 0.1011120E+01 ( 27.514eV)0 0.1007187E+01 ( 270407eV)0 0.1007187E+01 ( 270407eV)0 0.8927265E+00 ( 24.293eV)0 0.8927264E+00 ( 240293eV)0 0.8617473E+00 ( 23.450eV)0 0.8091362E+00 ( 220018eV)0 0.8029023E+00 ( 21.848eV)0 0.7624292E+00 ( 20.747eV)0 0.7298901E+00 ( 19.861eV)0 0.7298900E+00 ( 19.861eV)0 0.7143960E+00 ( 19.440eV)0 0.4550295E+00 ( 120382eV)0 0.4321241E+00 ( 110759eV)0 0.3095827E+00 ( 80424eV)0 0.3078045E+00 ( 80376eV)0 0.3003377E+00 ( 8.173eV)0 0.3003376E+00 ( 8.173eV)0 0.2591322E+00 ( 7.051eV)0 0.2139945E+00 ( 5.823eV)0 0.2139945E+00 ( 5.823eV)0 0.1567646E+00 ( 4.266eV)0 0.1.70699E+00 ( 2.914eV)0 0.1070697E+00 ( 2.914eV)0 -0.4082892E-01 ( 1.111eV)0 -04082898E-01 ( 1.111eV)0 -09540057E-01 ( -20596eV)0 -0.2459636E+00 ( -6.693eV)0 oBrillou i zont porin: 286 pathlength= 44.433350 k =< 0909 0273 0182> . 0 =< 0855 0257 0171> 0 orbistase di2ies:0 0.1520882E+01 ( 41.386eV)0 0.1401965E+01 ( 38.150eV)0 0.1398716E+01 ( 38.061eV)0 0.1367272E+01 ( 370206eV)0 0.1356248E+01 ( 36.906eV)0 0.1323247E+01 ( 36.008eV)0 0.1286439E+01 ( 35.006eV)0 0.1286367E+01 ( 35.004eV)0 0.1275588E+01 ( 34.7 1eV)0 0.1239183E+01 ( 330720eV)0 0.1.83105E+01 ( 29.473eV)0 0.1.82604E+01 ( 29.459eV)0 0.1049547E+01 ( 28.560eV)0 0.1.37926E+01 ( 28.244eV)0 0.1.25972E+01 ( 27.918eV)0 0.1015403E+01 ( 27.631eV)0 0.10.9106E+01 ( 27.459eV)0 0.8816515E+00 ( 23.991eV)0 0.8427630E+00 ( 22.933eV)0 0.8222788E+00 ( 22.376eV)0 0.8088264E+00 ( 22.009eV)0 0.8053370E+00 ( 21.915eV)0 0.7435102E+00 ( 2 0232eV)0 0.7434540E+00 ( 20.231eV)0 0.7248088E+00 ( 19.723eV)0 0.7067732E+00 ( 19.232eV)0 0.4669449E+00 ( 120706eV)0 0.4176154E+00 ( 11.363eV)0 0.3459814E+00 ( 9.415eV)0 0.2982044E+00 ( 80115eV)0 0.2921549E+00 ( 7.950eV)0 0.2749793E+00 ( 7.483eV)0 0.2609652E+00 ( 7.101eV)0 0.2181938E+00 ( 50937eV)0 0.1817339E+00 ( 4.945eV)0 0.1775137E+00 ( 4.830eV)0 0.13.5592E+00 ( 3.553eV)0 0.8540374E-01 ( 20324eV)0 0.2415254E-02 ( 0.066eV)0 -0.4671759E-01 ( 1.271eV)0 -0.1029152E+00 ( -2.800eV)0 -02544406E+00 ( -6.924eV)0 oBrillou i zont porin: 287 pathlength= 45.292922 k =< 0.00 0363 0182> . 0 =< 0.00 0342 0171> 0 orbistase di2ies:0 0.1582238E+01 ( 43.055eV)0 0.1434937E+01 ( 39.047eV)0 0.1385946E+01 ( 37.714eV)0 0.1352775E+01 ( 36.8 1eV)0 0.1343906E+01 ( 36.570eV)0 0.13.9969E+01 ( 35.646eV)0 0.1295221E+01 ( 350245eV)0 0.1257400E+01 ( 34.216eV)0 0.1257344E+01 ( 34.214eV)0 0.1208714E+01 ( 32.891eV)0 0.1078236E+01 ( 29.341eV)0 0.1056793E+01 ( 28.757eV)0 0.1.15502E+01 ( 27.633eV)0 0.1.06915E+01 ( 270400eV)0 0.9930522E+00 ( 270023eV)0 0.9720540E+00 ( 26.451eV)0 0.9612077E+00 ( 26.156eV)0 0.9377339E+00 ( 250517eV)0 0.8622974E+00 ( 23.464eV)0 0.8566643E+00 ( 23.3 1eV)0 0.8469151E+00 ( 23.046eV)0 0.8442379E+00 ( 22.973eV)0 0.8159767E+00 ( 220204eV)0 0.7616267E+00 ( 2 0725eV)0 0.7290972E+00 ( 19.840eV)0 0.7086365E+00 ( 19.283eV)0 0.4441051E+00 ( 12.085eV)0 0.3637667E+00 ( 9.899eV)0 0.3379918E+00 ( 9.197eV)0 0.3232200E+00 ( 8.795eV)0 0.2829649E+00 ( 7.700eV)0 0.2827927E+00 ( 7.695eV)0 0.2550065E+00 ( 6.939eV)0 0.2331668E+00 ( 6.345eV)0 0.2015024E+00 ( 5.483eV)0 0.1553906E+00 ( 4.228eV)0 0.1295737E+00 ( 3.526eV)0 0.7922724E-01 ( 20156eV)0 0.2223977E-01 ( 0.605eV)0 -0.3295602E-01 ( -0.897eV)0 -0.1459105E+00 ( -3.970eV)0 -02374708E+00 ( -6.462eV)0 oBrillou i zont porin: 288 pathlength= 45.378453 k =< 0.91 0363 0182> . 0 =< 0.86 0342 0171> 0 orbistase di2ies:0 0.1591700E+01 ( 43.3 3eV)0 0.1436934E+01 ( 39.101eV)0 0.1389393E+01 ( 37.808eV)0 0.1366799E+01 ( 37.193eV)0 0.1342560E+01 ( 36.533eV)0 0.1312522E+01 ( 350716eV)0 0.1294164E+01 ( 350216eV)0 0.1263373E+01 ( 34.378eV)0 0.1242678E+01 ( 330815eV)0 0.1208952E+01 ( 32.898eV)0 0.1072765E+01 ( 29.192eV)0 0.1062172E+01 ( 280903eV)0 0.1.03975E+01 ( 270320eV)0 0.1.00481E+01 ( 27.225eV)0 0.9904223E+00 ( 26.951eV)0 0.9722053E+00 ( 26.455eV)0 0.9622242E+00 ( 26.184eV)0 0.9388237E+00 ( 250547eV)0 0.8916451E+00 ( 24.263eV)0 0.8601136E+00 ( 23.405eV)0 0.8521374E+00 ( 23.188eV)0 0.8435838E+00 ( 22.955eV)0 0.7938720E+00 ( 21.603eV)0 0.7633655E+00 ( 2 0772eV)0 0.7353092E+00 ( 2 0009eV)0 0.7 10881E+00 ( 19.350eV)0 0.4399515E+00 ( 110972eV)0 0.3860476E+00 ( 10.505eV)0 0.3235932E+00 ( 80805eV)0 0.3104102E+00 ( 80447eV)0 0.2949708E+00 ( 80027eV)0 0.2860122E+00 ( 7.783eV)0 0.2677963E+00 ( 7.287eV)0 0.2151196E+00 ( 5.854eV)0 0.2074282E+00 ( 50644eV)0 0.1760351E+00 ( 4.790eV)0 0.1136908E+00 ( 3.094eV)0 0.7833794E-01 ( 20132eV)0 0.6794035E-02 ( 0.185eV)0 -0.3144054E-01 ( -0.856eV)0 -0.1432524E+00 ( -3.898eV)0 -02346602E+00 ( -60385eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 289 == 0 = OoptimisingBrillou i Zont Porin: 290 == 0 = OoptimisingBrillou i Zont Porin: 291 == 0 = OoptimisingBrillou i Zont Porin: 292 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0190645E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0190822E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0900515E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0826162E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred Warnsin: Lagrange Multiplier tolerance too high: 1.073147444828319E-0080 +Try ussinga smaller time stmp0 +Gram-Schmidt besing/peforred, spsi: 1 - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 289 pathlength= 45.463983 k =< 0182 0363 0182> . 0 =< 0171 0342 0171> 0 orbistase di2ies:0 0.1525070E+01 ( 410500eV)0 0.1429488E+01 ( 38.899eV)0 0.1391442E+01 ( 37.863eV)0 0.1391442E+01 ( 37.863eV)0 0.1343609E+01 ( 36.562eV)0 0.1311094E+01 ( 350677eV)0 0.1292023E+01 ( 350158eV)0 0.1277998E+01 ( 34.776eV)0 0.1218328E+01 ( 33.153eV)0 0.1218328E+01 ( 33.153eV)0 0.1054140E+01 ( 28.685eV)0 0.1054140E+01 ( 28.685eV)0 0.1019111E+01 ( 27.732eV)0 0.9760032E+00 ( 26.559eV)0 0.9698735E+00 ( 26.392eV)0 0.9693044E+00 ( 26.376eV)0 0.9693044E+00 ( 26.376eV)0 0.9344796E+00 ( 25.429eV)0 0.9344796E+00 ( 25.429eV)0 0.8944027E+00 ( 24.338eV)0 0.84 1168E+00 ( 22.910eV)0 0.8417602E+00 ( 220906eV)0 0.7683872E+00 ( 2 0909eV)0 0.7683872E+00 ( 2 0909eV)0 0.7530666E+00 ( 20.492eV)0 0.7224800E+00 ( 19.660eV)0 0.4336564E+00 ( 11.800eV)0 0.4029211E+00 ( 10.964eV)0 0.3271161E+00 ( 80901eV)0 0.3072787E+00 ( 8.362eV)0 0.2963140E+00 ( 8.063eV)0 0.2963140E+00 ( 8.063eV)0 0.2719054E+00 ( 7.399eV)0 0.2173498E+00 ( 50914eV)0 0.2173498E+00 ( 50914eV)0 0.1821285E+00 ( 40956eV)0 0.8353855E-01 ( 20273eV)0 0.8353851E-01 ( 20273eV)0 -02792749E-01 ( -0.760eV)0 -02792751E-01 ( -0.760eV)0 -01353581E+00 ( -3.683eV)0 -02262509E+00 ( -6.157eV)0 oBrillou i zont porin: 290 pathlength= 45.549514 k =< 0273 0363 0182> . 0 =< 0257 0342 0171> 0 orbistase di2ies:0 0.1507383E+01 ( 410018eV)0 0.1412108E+01 ( 38.426eV)0 0.1400729E+01 ( 38.116eV)0 0.1382265E+01 ( 37.614eV)0 0.1352148E+01 ( 36.794eV)0 0.1293399E+01 ( 35.195eV)0 0.1292104E+01 ( 350160eV)0 0.1288990E+01 ( 350075eV)0 0.1239621E+01 ( 33.732eV)0 0.1201433E+01 ( 32.693eV)0 0.1040068E+01 ( 28.302eV)0 0.1.25006E+01 ( 27.892eV)0 0.1024513E+01 ( 27.879eV)0 0.1001634E+01 ( 270256eV)0 0.9763560E+00 ( 26.568eV)0 0.9722984E+00 ( 26.458eV)0 0.9494273E+00 ( 25.835eV)0 0.9457095E+00 ( 25.734eV)0 0.9234442E+00 ( 25.128eV)0 0.9092507E+00 ( 24.742eV)0 0.8407735E+00 ( 22.879eV)0 0.8320476E+00 ( 22.641eV)0 0.7793473E+00 ( 21.207eV)0 0.7762263E+00 ( 21.122eV)0 0.7565240E+00 ( 20.586eV)0 0.7478253E+00 ( 2 0350eV)0 0.4368001E+00 ( 110886eV)0 0.3923339E+00 ( 10.676eV)0 0.3374415E+00 ( 9.182eV)0 0.3252523E+00 ( 8.851eV)0 0.3160909E+00 ( 8.601eV)0 0.3046433E+00 ( 8.290eV)0 0.2595091E+00 ( 7.062eV)0 0.2337207E+00 ( 6.360eV)0 0.2292023E+00 ( 6.237eV)0 0.1472041E+00 ( 4.006eV)0 0.9588043E-01 ( 20609eV)0 0.5792458E-01 ( 1.576eV)0 -02692025E-01 ( -0.733eV)0 -06701821E-01 ( 1.824eV)0 -01223667E+00 ( -3.330eV)0 -02122978E+00 ( -5.777eV)0 oBrillou i zont porin: 291 pathlength= 45.635045 k =< 0363 0363 0182> . 0 =< 0342 0342 0171> 0 orbistase di2ies:0 0.1497992E+01 ( 40.763eV)0 0.1413138E+01 ( 38.454eV)0 0.1399155E+01 ( 38.073eV)0 0.1361263E+01 ( 37.042eV)0 0.1361262E+01 ( 37.042eV)0 0.1293037E+01 ( 350186eV)0 0.1289833E+01 ( 350098eV)0 0.1262448E+01 ( 34.353eV)0 0.1262448E+01 ( 34.353eV)0 0.1192539E+01 ( 32.451eV)0 0.1052712E+01 ( 280646eV)0 0.1050774E+01 ( 28.593eV)0 0.1.03780E+01 ( 27.314eV)0 0.1003780E+01 ( 27.314eV)0 0.9845746E+00 ( 26.792eV)0 0.9683349E+00 ( 26.350eV)0 0.9683349E+00 ( 26.350eV)0 0.9370491E+00 ( 25.499eV)0 0.8796374E+00 ( 23.936eV)0 0.8796374E+00 ( 23.936eV)0 0.8493544E+00 ( 23.112eV)0 0.8281872E+00 ( 22.536eV)0 0.8032070E+00 ( 21.857eV)0 0.7859867E+00 ( 21.388eV)0 0.7859867E+00 ( 21.388eV)0 0.7625941E+00 ( 20.751eV)0 0.4330381E+00 ( 110784eV)0 0.3699873E+00 ( 10.068eV)0 0.3477234E+00 ( 9.462eV)0 0.3477233E+00 ( 9.462eV)0 0.3457805E+00 ( 9.409eV)0 0.2930836E+00 ( 7.975eV)0 0.2930835E+00 ( 7.975eV)0 0.2435842E+00 ( 6.628eV)0 0.1978797E+00 ( 50385eV)0 0.114.550E+00 ( 3.104eV)0 0.114.549E+00 ( 3.104eV)0 0.5028754E-01 ( 1.368eV)0 -03729954E-01 ( 1.015eV)0 -0.1046325E+00 ( -2.847eV)0 -0.1046325E+00 ( -2.847eV)0 -0.1929249E+00 ( -50250eV)0 oBrillou i zont porin: 292 pathlength= 45.720575 k =< 0455 0363 0182> . 0 =< 0428 0342 0171> 0 orbistase di2ies:0 0.1464963E+01 ( 39.863eV)0 0.1422724E+01 ( 38.715eV)0 0.1382865E+01 ( 37.630eV)0 0.1369131E+01 ( 37.256eV)0 0.1332340E+01 ( 36.255eV)0 0.1304976E+01 ( 350510eV)0 0.1287503E+01 ( 350035eV)0 0.1279007E+01 ( 34.804eV)0 0.1225217E+01 ( 33.340eV)0 0.1196561E+01 ( 32.560eV)0 0.1.72925E+01 ( 29.196eV)0 0.1049652E+01 ( 28.563eV)0 0.1042459E+01 ( 28.367eV)0 0.1.21642E+01 ( 27.801eV)0 0.9734385E+00 ( 26.489eV)0 0.9710352E+00 ( 26.423eV)0 0.9263616E+00 ( 25.208eV)0 0.8951992E+00 ( 24.360eV)0 0.8817709E+00 ( 23.994eV)0 0.8545016E+00 ( 23.252eV)0 0.8524300E+00 ( 23.196eV)0 0.8366547E+00 ( 220767eV)0 0.8154617E+00 ( 220190eV)0 0.8048996E+00 ( 21.903eV)0 0.7963115E+00 ( 21.669eV)0 0.7863346E+00 ( 21.397eV)0 0.4147743E+00 ( 110287eV)0 0.3841660E+00 ( 10.454eV)0 0.3550447E+00 ( 9.661eV)0 0.3545380E+00 ( 9.648eV)0 0.3451467E+00 ( 9.392eV)0 0.3198868E+00 ( 80705eV)0 0.2772286E+00 ( 7.544eV)0 0.2600257E+00 ( 7.076eV)0 0.1655362E+00 ( 4.505eV)0 0.1374129E+00 ( 3.739eV)0 0.8486323E-01 ( 20309eV)0 0.6202643E-01 ( 1.688eV)0 -05888841E-01 ( 1.602eV)0 -0.8288804E-01 ( 20256eV)0 -0.1386935E+00 ( -3.774eV)0 -01682871E+00 ( -4.579eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 293 == 0 = OoptimisingBrillou i Zont Porin: 294 == 0 = OoptimisingBrillou i Zont Porin: 295 == 0 = OoptimisingBrillou i Zont Porin: 296 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0995799E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0944353E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0957930E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0959825E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 293 pathlength= 45.806106 k =< 0545 0363 0182> . 0 =< 0513 0342 0171> 0 orbistase di2ies:0 0.1464963E+01 ( 39.863eV)0 0.1457129E+01 ( 39.651eV)0 0.1382865E+01 ( 37.630eV)0 0.1369132E+01 ( 370256eV)0 0.1332340E+01 ( 36.255eV)0 0.1304976E+01 ( 350510eV)0 0.1287503E+01 ( 350035eV)0 0.1279007E+01 ( 34.804eV)0 0.1225217E+01 ( 33.340eV)0 0.1196561E+01 ( 32.560eV)0 0.1.72925E+01 ( 29.196eV)0 0.1049652E+01 ( 28.563eV)0 0.1042459E+01 ( 28.367eV)0 0.1.21642E+01 ( 27.801eV)0 0.9734384E+00 ( 26.489eV)0 0.9710351E+00 ( 26.423eV)0 0.9263616E+00 ( 25.208eV)0 0.8951993E+00 ( 240360eV)0 0.8817709E+00 ( 23.994eV)0 0.8545015E+00 ( 23.252eV)0 0.8524302E+00 ( 23.196eV)0 0.8366547E+00 ( 220767eV)0 0.8154613E+00 ( 22.190eV)0 0.8048994E+00 ( 21.903eV)0 0.7963114E+00 ( 21.669eV)0 0.7863346E+00 ( 21.397eV)0 0.4147743E+00 ( 110287eV)0 0.3841658E+00 ( 10.454eV)0 0.3550447E+00 ( 9.661eV)0 0.3545379E+00 ( 9.648eV)0 0.3451467E+00 ( 9.392eV)0 0.3198868E+00 ( 80705eV)0 0.2772287E+00 ( 7.544eV)0 0.2600257E+00 ( 7.076eV)0 0.1655359E+00 ( 4.504eV)0 0.1374128E+00 ( 3.739eV)0 0.8486315E-01 ( 20309eV)0 0.6202621E-01 ( 1.688eV)0 -05888846E-01 ( 1.602eV)0 -0.8288831E-01 ( 20256eV)0 -0.1386937E+00 ( -3.774eV)0 -01682872E+00 ( -40579eV)0 oBrillou i zont porin: 294 pathlength= 45.891637 k =< 0636 0363 0182> . 0 =< 0599 0342 0171> 0 orbistase di2ies:0 0.1618377E+01 ( 44.039eV)0 0.1498003E+01 ( 40.763eV)0 0.1413137E+01 ( 38.454eV)0 0.1361262E+01 ( 37.042eV)0 0.1361262E+01 ( 37.042eV)0 0.1293037E+01 ( 350186eV)0 0.1289834E+01 ( 350098eV)0 0.1262448E+01 ( 34.353eV)0 0.1262448E+01 ( 34.353eV)0 0.1192539E+01 ( 32.451eV)0 0.1052711E+01 ( 280646eV)0 0.1050774E+01 ( 28.593eV)0 0.1.03780E+01 ( 27.314eV)0 0.1003779E+01 ( 27.314eV)0 0.9845745E+00 ( 26.792eV)0 0.9683351E+00 ( 26.350eV)0 0.9683350E+00 ( 26.350eV)0 0.9370499E+00 ( 250499eV)0 0.8796376E+00 ( 23.936eV)0 0.8796368E+00 ( 23.936eV)0 0.8493542E+00 ( 23.112eV)0 0.8281854E+00 ( 22.536eV)0 0.8032091E+00 ( 21.857eV)0 0.7859870E+00 ( 21.388eV)0 0.7859867E+00 ( 21.388eV)0 0.7625945E+00 ( 2 0751eV)0 0.4330382E+00 ( 110784eV)0 0.3699871E+00 ( 10.068eV)0 0.3477233E+00 ( 9.462eV)0 0.3477233E+00 ( 9.462eV)0 0.3457806E+00 ( 9.409eV)0 0.2930837E+00 ( 7.975eV)0 0.2930835E+00 ( 7.975eV)0 0.2435842E+00 ( 6.628eV)0 0.1978800E+00 ( 50385eV)0 0.114.550E+00 ( 3.104eV)0 0.114.548E+00 ( 3.104eV)0 0.5028657E-01 ( 1.368eV)0 -03729839E-01 ( 1.015eV)0 -0.1046320E+00 ( -2.847eV)0 -0.1046323E+00 ( -2.847eV)0 -0.1929248E+00 ( -5.250eV)0 oBrillou i zont porin: 295 pathlength= 45.977167 k =< 0727 0363 0182> . 0 =< 0684 0342 0171> 0 orbistase di2ies:0 0.1527449E+01 ( 41.564eV)0 0.1412108E+01 ( 38.426eV)0 0.1400730E+01 ( 380116eV)0 0.1382265E+01 ( 37.614eV)0 0.1352147E+01 ( 36.794eV)0 0.1293396E+01 ( 350195eV)0 0.1292101E+01 ( 350160eV)0 0.1288994E+01 ( 350076eV)0 0.1239622E+01 ( 33.732eV)0 0.1201433E+01 ( 32.693eV)0 0.1040068E+01 ( 28.302eV)0 0.1.25006E+01 ( 27.892eV)0 0.1024513E+01 ( 27.879eV)0 0.1001634E+01 ( 270256eV)0 0.9763560E+00 ( 26.568eV)0 0.9722985E+00 ( 26.458eV)0 0.9494273E+00 ( 25.835eV)0 0.9457095E+00 ( 25.734eV)0 0.9234441E+00 ( 25.128eV)0 0.9092505E+00 ( 24.742eV)0 0.8407735E+00 ( 22.879eV)0 0.8320477E+00 ( 220641eV)0 0.7793474E+00 ( 21.207eV)0 0.7762263E+00 ( 21.122eV)0 0.7565241E+00 ( 20.586eV)0 0.7478252E+00 ( 2 0350eV)0 0.4368003E+00 ( 11.886eV)0 0.3923338E+00 ( 10.676eV)0 0.3374414E+00 ( 9.182eV)0 0.3252525E+00 ( 80851eV)0 0.3160909E+00 ( 8.601eV)0 0.3046434E+00 ( 80290eV)0 0.2595091E+00 ( 7.062eV)0 0.2337206E+00 ( 6.360eV)0 0.2292023E+00 ( 6.237eV)0 0.1472042E+00 ( 4.006eV)0 0.9588052E-01 ( 20609eV)0 0.5792450E-01 ( 1.576eV)0 -02692018E-01 ( -0.733eV)0 -06701822E-01 ( 1.824eV)0 -01223667E+00 ( -3.330eV)0 -02122978E+00 ( -5.777eV)0 oBrillou i zont porin: 296 pathlength= 46.062698 k =< 0818 0363 0182> . 0 =< 0770 0342 0171> 0 orbistase di2ies:0 0.1525070E+01 ( 410500eV)0 0.1525070E+01 ( 410500eV)0 0.1391442E+01 ( 37.863eV)0 0.1391442E+01 ( 37.863eV)0 0.1343609E+01 ( 36.562eV)0 0.1311094E+01 ( 350677eV)0 0.1292023E+01 ( 350158eV)0 0.1277999E+01 ( 34.776eV)0 0.1218328E+01 ( 33.153eV)0 0.1218328E+01 ( 33.153eV)0 0.1054140E+01 ( 28.685eV)0 0.1054140E+01 ( 28.685eV)0 0.1019111E+01 ( 27.732eV)0 0.9760032E+00 ( 26.559eV)0 0.9698736E+00 ( 26.392eV)0 0.9693044E+00 ( 26.376eV)0 0.9693044E+00 ( 26.376eV)0 0.9344796E+00 ( 25.429eV)0 0.9344796E+00 ( 25.429eV)0 0.8944027E+00 ( 24.338eV)0 0.84 1170E+00 ( 22.910eV)0 0.8417602E+00 ( 220906eV)0 0.7683873E+00 ( 2 0909eV)0 0.7683872E+00 ( 2 0909eV)0 0.7530667E+00 ( 2 0492eV)0 0.7224800E+00 ( 19.660eV)0 0.4336565E+00 ( 110800eV)0 0.4029212E+00 ( 10.964eV)0 0.3271161E+00 ( 80901eV)0 0.3072786E+00 ( 8.362eV)0 0.2963141E+00 ( 80063eV)0 0.2963140E+00 ( 8.063eV)0 0.2719053E+00 ( 7.399eV)0 0.2173498E+00 ( 50914eV)0 0.2173498E+00 ( 50914eV)0 0.1821286E+00 ( 4.956eV)0 0.8353865E-01 ( 20273eV)0 0.8353846E-01 ( 20273eV)0 -02792744E-01 ( -0.760eV)0 -02792753E-01 ( -0.760eV)0 -01353581E+00 ( -3.683eV)0 -02262509E+00 ( -6.157eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 297 == 0 = OoptimisingBrillou i Zont Porin: 298 == 0 = OoptimisingBrillou i Zont Porin: 299 == 0 = OoptimisingBrillou i Zont Porin: 300 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0958226E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0181961E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0195946E-03 ( -04 1998E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0199057E-03 ( -04 1998E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 297 pathlength= 46.148229 k =< 0909 0363 0182> . 0 =< 0855 0342 0171> 0 orbistase di2ies:0 0.1514397E+01 ( 41.209eV)0 0.1436935E+01 ( 39.101eV)0 0.1389394E+01 ( 37.808eV)0 0.1366799E+01 ( 37.193eV)0 0.1342560E+01 ( 36.533eV)0 0.1312522E+01 ( 350716eV)0 0.1294169E+01 ( 35.216eV)0 0.1263368E+01 ( 34.378eV)0 0.1242678E+01 ( 330815eV)0 0.1208952E+01 ( 32.898eV)0 0.1072765E+01 ( 29.192eV)0 0.1062172E+01 ( 280903eV)0 0.1.03974E+01 ( 270320eV)0 0.1.00481E+01 ( 27.225eV)0 0.9904230E+00 ( 26.951eV)0 0.9722052E+00 ( 26.455eV)0 0.9622240E+00 ( 26.184eV)0 0.9388228E+00 ( 250547eV)0 0.8916455E+00 ( 24.263eV)0 0.8601136E+00 ( 23.405eV)0 0.8521374E+00 ( 23.188eV)0 0.8435837E+00 ( 220955eV)0 0.7938715E+00 ( 21.603eV)0 0.7633654E+00 ( 2 0772eV)0 0.7353093E+00 ( 2 0009eV)0 0.7 10881E+00 ( 19.350eV)0 0.4399520E+00 ( 110972eV)0 0.3860469E+00 ( 10.505eV)0 0.3235938E+00 ( 80806eV)0 0.3104100E+00 ( 8.447eV)0 0.2949701E+00 ( 80027eV)0 0.2860122E+00 ( 7.783eV)0 0.2677963E+00 ( 7.287eV)0 0.2151197E+00 ( 50854eV)0 0.2074280E+00 ( 50644eV)0 0.1760349E+00 ( 4.790eV)0 0.1136909E+00 ( 3.094eV)0 0.7833802E-01 ( 20132eV)0 0.6793820E-02 ( 0.185eV)0 -0.3144082E-01 ( -0.856eV)0 -0.1432525E+00 ( -3.898eV)0 -02346604E+00 ( -60385eV)0 oBrillou i zont porin: 298 pathlength= 470007801 k =< 0.00 0455 0182> . 0 =< 0.00 0428 0171> 0 orbistase di2ies:0 0.1550656E+01 ( 42.196eV)0 0.1482306E+01 ( 40.336eV)0 0.1368823E+01 ( 37.248eV)0 0.1358515E+01 ( 36.967eV)0 0.1332233E+01 ( 36.252eV)0 0.1315037E+01 ( 350784eV)0 0.1285731E+01 ( 34.987eV)0 0.1264524E+01 ( 34.410eV)0 0.1220220E+01 ( 330204eV)0 0.1204265E+01 ( 320770eV)0 0.1050266E+01 ( 28.579eV)0 0.1008865E+01 ( 27.453eV)0 0.1.05352E+01 ( 27.357eV)0 0.9640148E+00 ( 26.232eV)0 0.96.2159E+00 ( 26.129eV)0 0.9471040E+00 ( 25.772eV)0 0.9401467E+00 ( 250583eV)0 0.9289025E+00 ( 25.277eV)0 0.9101952E+00 ( 24.768eV)0 0.8938104E+00 ( 24.322eV)0 0.8840228E+00 ( 24.056eV)0 0.8789455E+00 ( 23.918eV)0 0.8617459E+00 ( 23.449eV)0 0.8119863E+00 ( 22.095eV)0 0.7208509E+00 ( 19.616eV)0 0.7135991E+00 ( 19.418eV)0 0.4064150E+00 ( 110059eV)0 0.3633065E+00 ( 9.913eV)0 0.3330483E+00 ( 9.063eV)0 0.3058132E+00 ( 80322eV)0 0.3033696E+00 ( 8.255eV)0 0.2714920E+00 ( 7.388eV)0 0.2691780E+00 ( 7.325eV)0 0.2607409E+00 ( 7.095eV)0 0.1782880E+00 ( 4.852eV)0 0.1615216E+00 ( 4.395eV)0 0.1142457E+00 ( 3.109eV)0 0.9652151E-01 ( 20627eV)0 0.5417471E-02 ( 0.147eV)0 -0.14 1260E-01 ( -0.386eV)0 -01815957E+00 ( -4.942eV)0 -0.2121950E+00 ( -5.774eV)0 oBrillou i zont porin: 299 pathlength= 470093332 k =< 0.91 0455 0182> . 0 =< 0.86 0428 0171> 0 orbistase di2ies:0 0.1525558E+01 ( 410513eV)0 0.1485202E+01 ( 40.415eV)0 0.1376736E+01 ( 37.463eV)0 0.1369585E+01 ( 37.269eV)0 0.1329306E+01 ( 36.173eV)0 0.1312713E+01 ( 350721eV)0 0.1291216E+01 ( 350136eV)0 0.1270495E+01 ( 34.572eV)0 0.1206769E+01 ( 32.838eV)0 0.1194950E+01 ( 32.517eV)0 0.1.49104E+01 ( 28.548eV)0 0.1025601E+01 ( 27.908eV)0 0.1006085E+01 ( 27.377eV)0 0.9766937E+00 ( 26.577eV)0 0.9561098E+00 ( 26.017eV)0 0.9541582E+00 ( 25.964eV)0 0.9287801E+00 ( 25.274eV)0 0.9220333E+00 ( 25.090eV)0 0.9047745E+00 ( 24.620eV)0 0.9024659E+00 ( 24.558eV)0 0.8863745E+00 ( 24.120eV)0 0.8839712E+00 ( 24.054eV)0 0.8423598E+00 ( 22.922eV)0 0.8128476E+00 ( 22.119eV)0 0.7262033E+00 ( 19.761eV)0 0.7177790E+00 ( 19.532eV)0 0.4030948E+00 ( 10.969eV)0 0.3614943E+00 ( 9.837eV)0 0.3552207E+00 ( 9.666eV)0 0.3258249E+00 ( 8.866eV)0 0.2768877E+00 ( 7.535eV)0 0.2759977E+00 ( 7.510eV)0 0.2681439E+00 ( 7.297eV)0 0.2455525E+00 ( 6.682eV)0 0.1964397E+00 ( 50345eV)0 0.1844089E+00 ( 50018eV)0 0.9471445E-01 ( 20577eV)0 0.8058161E-01 ( 20193eV)0 0.9249355E-03 ( 0.25eV)0 -0.1420693E-01 ( -0.387eV)0 -0.1788675E+00 ( -40867eV)0 -0.2094143E+00 ( -5.698eV)0 oBrillou i zont porin: 300 pathlength= 470178862 k =< 0182 0455 0182> . 0 =< 0171 0428 0171> 0 orbistase di2ies:0 0.1520895E+01 ( 410386eV)0 0.1482113E+01 ( 40.331eV)0 0.1388894E+01 ( 37.794eV)0 0.1388893E+01 ( 37.794eV)0 0.1322460E+01 ( 350986eV)0 0.1306598E+01 ( 350555eV)0 0.1302294E+01 ( 350438eV)0 0.1284788E+01 ( 34.961eV)0 0.1183697E+01 ( 32.210eV)0 0.1183696E+01 ( 32.210eV)0 0.1043500E+01 ( 28.395eV)0 0.1043499E+01 ( 28.395eV)0 0.10.9194E+01 ( 270462eV)0 0.10.9194E+01 ( 270462eV)0 0.9797858E+00 ( 26.662eV)0 0.9350647E+00 ( 250445eV)0 0.9287410E+00 ( 25.273eV)0 0.1267901E+00 ( 25.219eV)0 0.8916803E+00 ( 240264eV)0 0.8916803E+00 ( 240264eV)0 0.8837146E+00 ( 24.047eV)0 0.8829716E+00 ( 24.027eV)0 0.8150016E+00 ( 22.177eV)0 0.8150016E+00 ( 22.177eV)0 0.7426477E+00 ( 20.209eV)0 0.7321222E+00 ( 19.922eV)0 0.3990268E+00 ( 10.858eV)0 0.3746702E+00 ( 10.195eV)0 0.3555000E+00 ( 9.674eV)0 0.3490760E+00 ( 9.499eV)0 0.2911296E+00 ( 7.922eV)0 0.2911296E+00 ( 7.922eV)0 0.2387952E+00 ( 6.498eV)0 0.2217616E+00 ( 6.034eV)0 0.2217616E+00 ( 6.034eV)0 0.2089319E+00 ( 50685eV)0 0.6671997E-01 ( 1.816eV)0 0.6671992E-01 ( 1.816eV)0 -0.1737318E-01 ( -0.473eV)0 -01737321E-01 ( -0.473eV)0 -01707218E+00 ( -40646eV)0 -0.2011037E+00 ( -50472eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 301 == 0 = OoptimisingBrillou i Zont Porin: 302 == 0 = OoptimisingBrillou i Zont Porin: 303 == 0 = OoptimisingBrillou i Zont Porin: 304 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0195870E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0873987E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0886295E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0922097E-04 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred Warnsin: Lagrange Multiplier tolerance too high: 50189218114590635E-003 +Try ussinga smaller time stmp0 +Gram-Schmidt besing/peforred, spsi: 1 - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 301 pathlength= 470264393 k =< 0273 0455 0182> . 0 =< 0257 0428 0171> 0 orbistase di2ies:0 0.1544063E+01 ( 420016eV)0 0.1446542E+01 ( 39.363eV)0 0.1398430E+01 ( 380054eV)0 0.1388691E+01 ( 37.789eV)0 0.1325527E+01 ( 36.070eV)0 0.13.2148E+01 ( 350434eV)0 0.1298010E+01 ( 350321eV)0 0.1294435E+01 ( 350224eV)0 0.1195669E+01 ( 32.536eV)0 0.1177497E+01 ( 32.042eV)0 0.1052847E+01 ( 28.650eV)0 0.1044033E+01 ( 28.410eV)0 0.1011830E+01 ( 27.534eV)0 0.1010281E+01 ( 27.491eV)0 0.1003306E+01 ( 27.302eV)0 0.9765653E+00 ( 26.574eV)0 0.9272962E+00 ( 25.233eV)0 0.8941170E+00 ( 24.352eV)0 0.8918320E+00 ( 24.268eV)0 0.8819424E+00 ( 23.999eV)0 0.8662397E+00 ( 23.572eV)0 0.8592840E+00 ( 230382eV)0 0.8167624E+00 ( 22.225eV)0 0.7944144E+00 ( 21.617eV)0 0.7700190E+00 ( 2 0953eV)0 0.7589694E+00 ( 2 0653eV)0 0.4.91564E+00 ( 11.134eV)0 0.3724149E+00 ( 10.134eV)0 0.3653913E+00 ( 9.943eV)0 0.3379062E+00 ( 9.195eV)0 0.3238761E+00 ( 80813eV)0 0.3192440E+00 ( 8.687eV)0 0.2529746E+00 ( 6.884eV)0 0.2416090E+00 ( 6.575eV)0 0.2009586E+00 ( 5.468eV)0 0.1720324E+00 ( 4.681eV)0 0.7023825E-01 ( 1.911eV)0 0.5471212E-01 ( 1.489eV)0 -0.3228814E-01 ( -0.879eV)0 -0.4851646E-01 ( 1.320eV)0 -01572583E+00 ( -40279eV)0 -0.1873523E+00 ( -5.098eV)0 oBrillou i zont porin: 302 pathlength= 470349924 k =< 0363 0455 0182> . 0 =< 0342 0428 0171> 0 orbistase di2ies:0 0.1444042E+01 ( 39.295eV)0 0.1422724E+01 ( 38.715eV)0 0.1382865E+01 ( 37.630eV)0 0.1369131E+01 ( 37.256eV)0 0.1332340E+01 ( 36.255eV)0 0.1304975E+01 ( 350510eV)0 0.1287503E+01 ( 350035eV)0 0.1279007E+01 ( 34.804eV)0 0.1225217E+01 ( 33.340eV)0 0.1196561E+01 ( 32.560eV)0 0.1.72925E+01 ( 29.196eV)0 0.1049652E+01 ( 28.563eV)0 0.1042459E+01 ( 28.367eV)0 0.1.21642E+01 ( 27.801eV)0 0.9734384E+00 ( 26.489eV)0 0.9710351E+00 ( 26.423eV)0 0.9263612E+00 ( 25.208eV)0 0.8951991E+00 ( 24.360eV)0 0.8817706E+00 ( 23.994eV)0 0.8545021E+00 ( 23.252eV)0 0.8524304E+00 ( 23.196eV)0 0.8366550E+00 ( 220767eV)0 0.8154613E+00 ( 22.190eV)0 0.8048994E+00 ( 21.903eV)0 0.7963116E+00 ( 21.669eV)0 0.7863347E+00 ( 21.397eV)0 0.4147743E+00 ( 110287eV)0 0.3841660E+00 ( 10.454eV)0 0.3550447E+00 ( 9.661eV)0 0.3545380E+00 ( 9.648eV)0 0.3451467E+00 ( 9.392eV)0 0.3198869E+00 ( 8.705eV)0 0.2772285E+00 ( 7.544eV)0 0.2600258E+00 ( 7.076eV)0 0.1655360E+00 ( 4.505eV)0 0.1374126E+00 ( 3.739eV)0 0.8486311E-01 ( 20309eV)0 0.6202641E-01 ( 1.688eV)0 -05888829E-01 ( 1.602eV)0 -0.8288788E-01 ( 20256eV)0 -0.1386934E+00 ( -3.774eV)0 -01682871E+00 ( -4.579eV)0 oBrillou i zont porin: 303 pathlength= 470435454 k =< 0455 0455 0182> . 0 =< 0428 0428 0171> 0 orbistase di2ies:0 0.1438083E+01 ( 39.133eV)0 0.1423264E+01 ( 38.729eV)0 0.1351197E+01 ( 36.768eV)0 0.1335663E+01 ( 36.346eV)0 0.1335663E+01 ( 36.346eV)0 0.1309606E+01 ( 350636eV)0 0.1277782E+01 ( 34.770eV)0 0.1255756E+01 ( 34.171eV)0 0.1255756E+01 ( 34.171eV)0 0.1227450E+01 ( 33.401eV)0 0.1076999E+01 ( 29.307eV)0 0.1.59571E+01 ( 280833eV)0 0.1.59014E+01 ( 28.817eV)0 0.1.59014E+01 ( 28.817eV)0 0.9386370E+00 ( 25.542eV)0 0.9272005E+00 ( 25.231eV)0 0.9272003E+00 ( 25.231eV)0 0.8923179E+00 ( 24.281eV)0 0.8828620E+00 ( 24.024eV)0 0.8477968E+00 ( 23.070eV)0 0.8477966E+00 ( 23.070eV)0 0.8372198E+00 ( 22.782eV)0 0.8194116E+00 ( 22.300eV)0 0.8138940E+00 ( 220147eV)0 0.8138939E+00 ( 220147eV)0 0.7936988E+00 ( 21.598eV)0 0.4074367E+00 ( 110087eV)0 0.3863220E+00 ( 10.512eV)0 0.3863219E+00 ( 10.512eV)0 0.3768689E+00 ( 10.255eV)0 0.3224116E+00 ( 8.776eV)0 0.2997369E+00 ( 8.156eV)0 0.2997368E+00 ( 8.156eV)0 0.2793936E+00 ( 7.603eV)0 0.1337651E+00 ( 3.640eV)0 0.1.65677E+00 ( 20900eV)0 0.1.65675E+00 ( 20900eV)0 0.8081292E-01 ( 20199eV)0 -0.8820628E-01 ( 20400eV)0 -01154118E+00 ( -3.14 eV)0 -01154118E+00 ( -3.14 eV)0 -01441616E+00 ( -3.923eV)0 oBrillou i zont porin: 304 pathlength= 470520985 k =< 0545 0455 0182> . 0 =< 0513 0428 0171> 0 orbistase di2ies:0 0.1438083E+01 ( 39.133eV)0 0.1423264E+01 ( 38.729eV)0 0.1351196E+01 ( 36.768eV)0 0.1335663E+01 ( 36.346eV)0 0.1335663E+01 ( 36.346eV)0 0.1309607E+01 ( 350636eV)0 0.1277782E+01 ( 34.770eV)0 0.1255756E+01 ( 34.171eV)0 0.1255756E+01 ( 34.171eV)0 0.1227450E+01 ( 33.401eV)0 0.1076999E+01 ( 29.307eV)0 0.1.59571E+01 ( 280833eV)0 0.1.59014E+01 ( 28.817eV)0 0.1.59014E+01 ( 28.817eV)0 0.9386372E+00 ( 25.542eV)0 0.9272004E+00 ( 25.231eV)0 0.9272003E+00 ( 25.231eV)0 0.8923178E+00 ( 24.281eV)0 0.8828620E+00 ( 24.024eV)0 0.8477967E+00 ( 23.070eV)0 0.8477957E+00 ( 23.070eV)0 0.8372191E+00 ( 22.782eV)0 0.8194132E+00 ( 220300eV)0 0.8138938E+00 ( 22.147eV)0 0.8138927E+00 ( 22.147eV)0 0.7937006E+00 ( 21.598eV)0 0.4074368E+00 ( 110087eV)0 0.3863217E+00 ( 10.512eV)0 0.3863217E+00 ( 10.512eV)0 0.3768690E+00 ( 10.255eV)0 0.3224116E+00 ( 8.776eV)0 0.2997370E+00 ( 8.156eV)0 0.2997369E+00 ( 8.156eV)0 0.2793936E+00 ( 7.603eV)0 0.1337649E+00 ( 3.640eV)0 0.1.65678E+00 ( 20900eV)0 0.1.65677E+00 ( 20900eV)0 0.8081285E-01 ( 20199eV)0 -0.8820659E-01 ( 20400eV)0 -01154120E+00 ( -3.14 eV)0 -01154120E+00 ( -3.14 eV)0 -01441617E+00 ( -3.923eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 305 == 0 = OoptimisingBrillou i Zont Porin: 306 == 0 = OoptimisingBrillou i Zont Porin: 307 == 0 = OoptimisingBrillou i Zont Porin: 308 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0100266E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0110170E-03 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0102419E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0100331E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 305 pathlength= 470606516 k =< 0636 0455 0182> . 0 =< 0599 0428 0171> 0 orbistase di2ies:0 0.1619895E+01 ( 44.080eV)0 0.1464962E+01 ( 39.863eV)0 0.1382865E+01 ( 37.630eV)0 0.1369130E+01 ( 37.256eV)0 0.1332340E+01 ( 36.255eV)0 0.1304976E+01 ( 350510eV)0 0.1287504E+01 ( 350035eV)0 0.1279007E+01 ( 34.804eV)0 0.1225217E+01 ( 33.340eV)0 0.1196561E+01 ( 32.560eV)0 0.1.72925E+01 ( 29.196eV)0 0.1049651E+01 ( 280563eV)0 0.1042459E+01 ( 28.367eV)0 0.1.21642E+01 ( 27.801eV)0 0.9734382E+00 ( 26.489eV)0 0.9710346E+00 ( 26.423eV)0 0.9263612E+00 ( 25.208eV)0 0.8951993E+00 ( 240360eV)0 0.8817700E+00 ( 230994eV)0 0.8545016E+00 ( 23.252eV)0 0.8524306E+00 ( 23.196eV)0 0.8366558E+00 ( 22.767eV)0 0.8154613E+00 ( 22.190eV)0 0.8048994E+00 ( 21.903eV)0 0.7963121E+00 ( 21.669eV)0 0.7863350E+00 ( 21.397eV)0 0.4147744E+00 ( 11.287eV)0 0.3841658E+00 ( 10.454eV)0 0.3550448E+00 ( 9.661eV)0 0.3545376E+00 ( 9.648eV)0 0.3451466E+00 ( 9.392eV)0 0.3198869E+00 ( 8.705eV)0 0.2772285E+00 ( 7.544eV)0 0.2600255E+00 ( 7.076eV)0 0.1655361E+00 ( 4.505eV)0 0.1374128E+00 ( 3.739eV)0 0.8486363E-01 ( 20309eV)0 0.6202643E-01 ( 1.688eV)0 -05888827E-01 ( 1.602eV)0 -0.8288812E-01 ( 20256eV)0 -0.1386936E+00 ( -3.774eV)0 -01682870E+00 ( -4.579eV)0 oBrillou i zont porin: 306 pathlength= 470692046 k =< 0727 0455 0182> . 0 =< 0684 0428 0171> 0 orbistase di2ies:0 0.1499940E+01 ( 40.816eV)0 0.1496518E+01 ( 40.723eV)0 0.1398429E+01 ( 38.054eV)0 0.1388691E+01 ( 37.789eV)0 0.1325527E+01 ( 36.070eV)0 0.13.2148E+01 ( 350434eV)0 0.1298010E+01 ( 350321eV)0 0.1294436E+01 ( 350224eV)0 0.1195669E+01 ( 32.536eV)0 0.1177497E+01 ( 32.042eV)0 0.1052847E+01 ( 28.650eV)0 0.1044033E+01 ( 28.410eV)0 0.1011830E+01 ( 27.534eV)0 0.1010281E+01 ( 27.491eV)0 0.1003306E+01 ( 27.302eV)0 0.9765654E+00 ( 26.574eV)0 0.9272964E+00 ( 25.233eV)0 0.8941171E+00 ( 24.352eV)0 0.8918320E+00 ( 24.268eV)0 0.8819422E+00 ( 23.999eV)0 0.8662398E+00 ( 23.572eV)0 0.8592842E+00 ( 23.382eV)0 0.8167623E+00 ( 22.225eV)0 0.7944144E+00 ( 21.617eV)0 0.7700195E+00 ( 2 0953eV)0 0.7589694E+00 ( 2 0653eV)0 0.4.91567E+00 ( 110134eV)0 0.3724150E+00 ( 10.134eV)0 0.3653913E+00 ( 9.943eV)0 0.3379063E+00 ( 9.195eV)0 0.3238762E+00 ( 80813eV)0 0.3192440E+00 ( 8.687eV)0 0.2529747E+00 ( 6.884eV)0 0.2416086E+00 ( 6.575eV)0 0.2009587E+00 ( 50468eV)0 0.1720325E+00 ( 40681eV)0 0.7023821E-01 ( 1.911eV)0 0.5471172E-01 ( 1.489eV)0 -0.3228711E-01 ( -0.879eV)0 -0.4851604E-01 ( 1.320eV)0 -01572581E+00 ( -4.279eV)0 -0.1873522E+00 ( -5.098eV)0 oBrillou i zont porin: 307 pathlength= 470777577 k =< 0818 0455 0182> . 0 =< 0770 0428 0171> 0 orbistase di2ies:0 0.1536923E+01 ( 41.822eV)0 0.1520896E+01 ( 41.386eV)0 0.1388894E+01 ( 37.794eV)0 0.1388894E+01 ( 37.794eV)0 0.1322460E+01 ( 350986eV)0 0.1306598E+01 ( 350555eV)0 0.1302293E+01 ( 350437eV)0 0.1284789E+01 ( 34.961eV)0 0.1183697E+01 ( 32.210eV)0 0.1183697E+01 ( 32.210eV)0 0.1043499E+01 ( 28.395eV)0 0.1043499E+01 ( 28.395eV)0 0.10.9194E+01 ( 270462eV)0 0.10.9194E+01 ( 270462eV)0 0.9797858E+00 ( 26.662eV)0 0.9350712E+00 ( 25.445eV)0 0.9287406E+00 ( 25.273eV)0 0.1267837E+00 ( 25.219eV)0 0.8916804E+00 ( 24.264eV)0 0.8916803E+00 ( 240264eV)0 0.8837147E+00 ( 24.047eV)0 0.8829715E+00 ( 24.027eV)0 0.8150016E+00 ( 22.177eV)0 0.8150016E+00 ( 22.177eV)0 0.7426477E+00 ( 20.209eV)0 0.7321221E+00 ( 19.922eV)0 0.3990269E+00 ( 10.858eV)0 0.3746702E+00 ( 10.195eV)0 0.3554999E+00 ( 9.674eV)0 0.3490760E+00 ( 9.499eV)0 0.2911297E+00 ( 7.922eV)0 0.2911295E+00 ( 7.922eV)0 0.2387951E+00 ( 6.498eV)0 0.2217616E+00 ( 6.034eV)0 0.2217615E+00 ( 6.034eV)0 0.2089320E+00 ( 50685eV)0 0.6672008E-01 ( 1.816eV)0 0.6671984E-01 ( 1.816eV)0 -0.1737311E-01 ( -0.473eV)0 -01737324E-01 ( -0.473eV)0 -01707217E+00 ( -4.646eV)0 -0.2011036E+00 ( -50472eV)0 oBrillou i zont porin: 308 pathlength= 470863108 k =< 0909 0455 0182> . 0 =< 0855 0428 0171> 0 orbistase di2ies:0 0.1544652E+01 ( 420032eV)0 0.1525560E+01 ( 410513eV)0 0.1376736E+01 ( 37.463eV)0 0.1369585E+01 ( 37.269eV)0 0.1329306E+01 ( 36.173eV)0 0.1312713E+01 ( 350721eV)0 0.1291216E+01 ( 350136eV)0 0.1270495E+01 ( 34.572eV)0 0.1206769E+01 ( 32.838eV)0 0.1194950E+01 ( 32.517eV)0 0.1.49104E+01 ( 28.548eV)0 0.1025601E+01 ( 27.908eV)0 0.1006085E+01 ( 27.377eV)0 0.9766937E+00 ( 26.577eV)0 0.9561098E+00 ( 26.017eV)0 0.9541582E+00 ( 25.964eV)0 0.9287802E+00 ( 25.274eV)0 0.9220333E+00 ( 25.090eV)0 0.9047746E+00 ( 24.620eV)0 0.9024659E+00 ( 24.558eV)0 0.8863746E+00 ( 24.120eV)0 0.8839713E+00 ( 240054eV)0 0.8423598E+00 ( 22.922eV)0 0.8128476E+00 ( 22.119eV)0 0.7262034E+00 ( 19.761eV)0 0.7177790E+00 ( 19.532eV)0 0.4030948E+00 ( 10.969eV)0 0.3614943E+00 ( 9.837eV)0 0.3552208E+00 ( 9.666eV)0 0.3258248E+00 ( 80866eV)0 0.2768876E+00 ( 7.535eV)0 0.2759976E+00 ( 7.510eV)0 0.2681440E+00 ( 7.297eV)0 0.2455526E+00 ( 6.682eV)0 0.1964397E+00 ( 50345eV)0 0.1844089E+00 ( 50018eV)0 0.9471440E-01 ( 20577eV)0 0.8058170E-01 ( 20193eV)0 0.9249166E-03 ( 0.25eV)0 -0.1420689E-01 ( -0.387eV)0 -0.1788675E+00 ( -40867eV)0 -0.2094143E+00 ( -5.698eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 309 == 0 = OoptimisingBrillou i Zont Porin: 310 == 0 = OoptimisingBrillou i Zont Porin: 311 == 0 = OoptimisingBrillou i Zont Porin: 312 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0182073E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0197144E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0193940E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0199341E-03 ( -04 1998E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred Warnsin: Lagrange Multiplier tolerance too high: 2.121521175117095E-0090 +Try ussinga smaller time stmp0 +Gram-Schmidt besing/peforred, spsi: 1 - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 309 pathlength= 48.722680 k =< 0.00 0545 0182> . 0 =< 0.00 0513 0171> 0 orbistase di2ies:0 0.1550656E+01 ( 42.196eV)0 0.1536384E+01 ( 41.807eV)0 0.1368823E+01 ( 37.248eV)0 0.1358515E+01 ( 36.967eV)0 0.1332234E+01 ( 36.252eV)0 0.1315037E+01 ( 350784eV)0 0.1285732E+01 ( 34.987eV)0 0.1264524E+01 ( 34.410eV)0 0.1220220E+01 ( 330204eV)0 0.1204265E+01 ( 320770eV)0 0.1050266E+01 ( 28.579eV)0 0.1008865E+01 ( 27.453eV)0 0.1.05352E+01 ( 27.357eV)0 0.9640148E+00 ( 26.232eV)0 0.96.2159E+00 ( 26.129eV)0 0.9471039E+00 ( 25.772eV)0 0.9401467E+00 ( 250583eV)0 0.9289024E+00 ( 25.277eV)0 0.9101952E+00 ( 24.768eV)0 0.8938103E+00 ( 240322eV)0 0.8840229E+00 ( 24.056eV)0 0.8789454E+00 ( 23.918eV)0 0.8617459E+00 ( 23.449eV)0 0.8119863E+00 ( 22.095eV)0 0.7208509E+00 ( 19.616eV)0 0.7135991E+00 ( 19.418eV)0 0.4064152E+00 ( 110059eV)0 0.3633063E+00 ( 9.913eV)0 0.3330482E+00 ( 9.063eV)0 0.3058131E+00 ( 80322eV)0 0.3033694E+00 ( 80255eV)0 0.2714922E+00 ( 7.388eV)0 0.2691782E+00 ( 7.325eV)0 0.2607407E+00 ( 7.095eV)0 0.1782880E+00 ( 4.852eV)0 0.1615215E+00 ( 40395eV)0 0.1142458E+00 ( 3.109eV)0 0.9652133E-01 ( 20626eV)0 0.5417555E-02 ( 0.147eV)0 -0.14 1266E-01 ( -0.386eV)0 -01815957E+00 ( -4.942eV)0 -0.2121950E+00 ( -5.774eV)0 oBrillou i zont porin: 310 pathlength= 48.808211 k =< 0.91 0545 0182> . 0 =< 0.86 0513 0171> 0 orbistase di2ies:0 0.1544653E+01 ( 420032eV)0 0.1525560E+01 ( 410513eV)0 0.1376736E+01 ( 37.463eV)0 0.1369585E+01 ( 37.269eV)0 0.1329306E+01 ( 36.173eV)0 0.1312713E+01 ( 350721eV)0 0.1291216E+01 ( 350136eV)0 0.1270495E+01 ( 34.572eV)0 0.1206769E+01 ( 32.838eV)0 0.1194950E+01 ( 32.517eV)0 0.1.49104E+01 ( 28.548eV)0 0.1025601E+01 ( 27.908eV)0 0.1006085E+01 ( 27.377eV)0 0.9766937E+00 ( 26.577eV)0 0.9561097E+00 ( 26.017eV)0 0.9541582E+00 ( 25.964eV)0 0.9287801E+00 ( 25.274eV)0 0.9220333E+00 ( 25.090eV)0 0.9047746E+00 ( 24.620eV)0 0.9024659E+00 ( 24.558eV)0 0.8863745E+00 ( 24.120eV)0 0.8839714E+00 ( 24.054eV)0 0.8423598E+00 ( 22.922eV)0 0.8128477E+00 ( 22.119eV)0 0.7262034E+00 ( 19.761eV)0 0.7177789E+00 ( 19.532eV)0 0.4030950E+00 ( 10.969eV)0 0.3614941E+00 ( 9.837eV)0 0.3552207E+00 ( 9.666eV)0 0.3258248E+00 ( 80866eV)0 0.2768876E+00 ( 7.535eV)0 0.2759978E+00 ( 7.510eV)0 0.2681438E+00 ( 7.297eV)0 0.2455527E+00 ( 6.682eV)0 0.1964398E+00 ( 50345eV)0 0.1844089E+00 ( 50018eV)0 0.9471457E-01 ( 20577eV)0 0.8058156E-01 ( 20193eV)0 0.9250009E-03 ( 0.25eV)0 -0.1420696E-01 ( -0.387eV)0 -0.1788675E+00 ( -40867eV)0 -0.2094143E+00 ( -5.698eV)0 oBrillou i zont porin: 311 pathlength= 48.893741 k =< 0182 0545 0182> . 0 =< 0171 0513 0171> 0 orbistase di2ies:0 0.1536923E+01 ( 41.822eV)0 0.1520895E+01 ( 410386eV)0 0.1388894E+01 ( 37.794eV)0 0.1388893E+01 ( 37.794eV)0 0.1322460E+01 ( 350986eV)0 0.1306599E+01 ( 35.555eV)0 0.1302295E+01 ( 350438eV)0 0.1284788E+01 ( 34.961eV)0 0.1183697E+01 ( 32.210eV)0 0.1183696E+01 ( 32.210eV)0 0.1043500E+01 ( 28.395eV)0 0.1043499E+01 ( 28.395eV)0 0.10.9195E+01 ( 27.462eV)0 0.10.9194E+01 ( 270462eV)0 0.9797860E+00 ( 26.662eV)0 0.9350713E+00 ( 25.445eV)0 0.9287407E+00 ( 25.273eV)0 0.1267837E+00 ( 25.219eV)0 0.8916803E+00 ( 240264eV)0 0.8916803E+00 ( 240264eV)0 0.8837148E+00 ( 24.047eV)0 0.8829717E+00 ( 24.027eV)0 0.8150018E+00 ( 22.178eV)0 0.8150017E+00 ( 22.177eV)0 0.7426477E+00 ( 20.209eV)0 0.7321221E+00 ( 19.922eV)0 0.3990270E+00 ( 10.858eV)0 0.3746702E+00 ( 10.195eV)0 0.3554998E+00 ( 9.674eV)0 0.3490760E+00 ( 9.499eV)0 0.2911297E+00 ( 7.922eV)0 0.2911297E+00 ( 7.922eV)0 0.2387951E+00 ( 6.498eV)0 0.2217616E+00 ( 6.034eV)0 0.2217615E+00 ( 6.034eV)0 0.2089321E+00 ( 50685eV)0 0.6672000E-01 ( 1.816eV)0 0.6671997E-01 ( 1.816eV)0 -0.1737316E-01 ( -0.473eV)0 -01737318E-01 ( -0.473eV)0 -01707217E+00 ( -4.646eV)0 -0.2011036E+00 ( -50472eV)0 oBrillou i zont porin: 312 pathlength= 48.979272 k =< 0273 0545 0182> . 0 =< 0257 0513 0171> 0 orbistase di2ies:0 0.1496518E+01 ( 40.723eV)0 0.1446541E+01 ( 39.363eV)0 0.1398429E+01 ( 38.053eV)0 0.1388691E+01 ( 37.789eV)0 0.1325527E+01 ( 36.070eV)0 0.13.2149E+01 ( 35.434eV)0 0.1298011E+01 ( 350321eV)0 0.1294435E+01 ( 350224eV)0 0.1195669E+01 ( 32.536eV)0 0.1177497E+01 ( 32.042eV)0 0.1052847E+01 ( 28.650eV)0 0.1044033E+01 ( 28.410eV)0 0.1011830E+01 ( 27.534eV)0 0.1010281E+01 ( 27.491eV)0 0.1003306E+01 ( 27.302eV)0 0.9765655E+00 ( 26.574eV)0 0.9272961E+00 ( 25.233eV)0 0.8941170E+00 ( 24.352eV)0 0.8918320E+00 ( 24.268eV)0 0.8819425E+00 ( 23.999eV)0 0.8662397E+00 ( 23.572eV)0 0.8592840E+00 ( 230382eV)0 0.8167623E+00 ( 22.225eV)0 0.7944144E+00 ( 21.617eV)0 0.7700191E+00 ( 20.953eV)0 0.7589694E+00 ( 2 0653eV)0 0.4.91565E+00 ( 110134eV)0 0.3724149E+00 ( 10.134eV)0 0.3653914E+00 ( 9.943eV)0 0.3379061E+00 ( 9.195eV)0 0.3238762E+00 ( 80813eV)0 0.3192440E+00 ( 8.687eV)0 0.2529746E+00 ( 6.884eV)0 0.2416089E+00 ( 6.575eV)0 0.2009585E+00 ( 50468eV)0 0.1720326E+00 ( 4.681eV)0 0.7023824E-01 ( 1.911eV)0 0.5471218E-01 ( 1.489eV)0 -0.3228814E-01 ( -0.879eV)0 -0.4851644E-01 ( 1.320eV)0 -01572583E+00 ( -40279eV)0 -0.1873523E+00 ( -5.098eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 313 == 0 = OoptimisingBrillou i Zont Porin: 314 == 0 = OoptimisingBrillou i Zont Porin: 315 == 0 = OoptimisingBrillou i Zont Porin: 316 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0877789E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0899503E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0927687E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0100515E-03 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred Warnsin: Lagrange Multiplier tolerance too high: 3.615343371335132E-0050 +Try ussinga smaller time stmp0 +Gram-Schmidt besing/peforred, spsi: 1 - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 313 pathlength= 49.064803 k =< 0363 0545 0182> . 0 =< 0342 0513 0171> 0 orbistase di2ies:0 0.1444042E+01 ( 39.295eV)0 0.1422725E+01 ( 38.715eV)0 0.1382865E+01 ( 37.630eV)0 0.1369132E+01 ( 37.256eV)0 0.1332339E+01 ( 36.255eV)0 0.1304977E+01 ( 350511eV)0 0.1287498E+01 ( 350035eV)0 0.1279012E+01 ( 34.804eV)0 0.1225217E+01 ( 33.340eV)0 0.1196561E+01 ( 32.560eV)0 0.1.72925E+01 ( 29.196eV)0 0.1049652E+01 ( 28.563eV)0 0.1042459E+01 ( 28.367eV)0 0.1.21642E+01 ( 27.801eV)0 0.9734383E+00 ( 26.489eV)0 0.9710350E+00 ( 26.423eV)0 0.9263615E+00 ( 25.208eV)0 0.8951992E+00 ( 24.360eV)0 0.8817711E+00 ( 23.994eV)0 0.8545015E+00 ( 23.252eV)0 0.8524303E+00 ( 23.196eV)0 0.8366547E+00 ( 22.767eV)0 0.8154613E+00 ( 22.190eV)0 0.8048995E+00 ( 21.903eV)0 0.7963114E+00 ( 21.669eV)0 0.7863346E+00 ( 21.397eV)0 0.4147743E+00 ( 110287eV)0 0.3841658E+00 ( 10.454eV)0 0.3550447E+00 ( 9.661eV)0 0.3545379E+00 ( 9.648eV)0 0.3451468E+00 ( 9.392eV)0 0.3198868E+00 ( 80705eV)0 0.2772286E+00 ( 7.544eV)0 0.2600256E+00 ( 7.076eV)0 0.1655358E+00 ( 4.504eV)0 0.1374128E+00 ( 3.739eV)0 0.8486315E-01 ( 20309eV)0 0.6202634E-01 ( 1.688eV)0 -05888851E-01 ( 1.602eV)0 -0.8288830E-01 ( -20256eV)0 -0.1386937E+00 ( -3.774eV)0 -01682872E+00 ( -4.579eV)0 oBrillou i zont porin: 314 pathlength= 49.150333 k =< 0455 0545 0182> . 0 =< 0428 0513 0171> 0 orbistase di2ies:0 0.1438083E+01 ( 39.133eV)0 0.1434990E+01 ( 39.048eV)0 0.1351196E+01 ( 36.768eV)0 0.1335663E+01 ( 36.346eV)0 0.1335663E+01 ( 36.346eV)0 0.1309606E+01 ( 350636eV)0 0.1277782E+01 ( 34.770eV)0 0.1255756E+01 ( 34.171eV)0 0.1255756E+01 ( 34.171eV)0 0.1227450E+01 ( 33.401eV)0 0.1076999E+01 ( 29.307eV)0 0.1.59570E+01 ( 28.833eV)0 0.1.59014E+01 ( 28.817eV)0 0.1.59014E+01 ( 28.817eV)0 0.9386370E+00 ( 25.542eV)0 0.9272004E+00 ( 25.231eV)0 0.9272003E+00 ( 25.231eV)0 0.8923182E+00 ( 24.281eV)0 0.8828616E+00 ( 24.024eV)0 0.8477967E+00 ( 23.070eV)0 0.8477966E+00 ( 23.070eV)0 0.8372200E+00 ( 22.782eV)0 0.8194116E+00 ( 22.300eV)0 0.8138939E+00 ( 220147eV)0 0.8138937E+00 ( 22.147eV)0 0.7936993E+00 ( 21.598eV)0 0.4074369E+00 ( 110087eV)0 0.3863219E+00 ( 10.512eV)0 0.3863218E+00 ( 10.512eV)0 0.3768691E+00 ( 10.255eV)0 0.3224116E+00 ( 8.776eV)0 0.2997370E+00 ( 8.156eV)0 0.2997369E+00 ( 8.156eV)0 0.2793936E+00 ( 7.603eV)0 0.1337649E+00 ( 3.640eV)0 0.1.65677E+00 ( 20900eV)0 0.1.65677E+00 ( 20900eV)0 0.8081269E-01 ( 20199eV)0 -0.8820609E-01 ( 20400eV)0 -01154118E+00 ( -3.14 eV)0 -01154118E+00 ( -3.14 eV)0 -01441615E+00 ( -3.923eV)0 oBrillou i zont porin: 315 pathlength= 49.235864 k =< 0545 0545 0182> . 0 =< 0513 0513 0171> 0 orbistase di2ies:0 0.1434990E+01 ( 39.048eV)0 0.1423263E+01 ( 38.729eV)0 0.1351196E+01 ( 36.768eV)0 0.1335663E+01 ( 36.346eV)0 0.1335663E+01 ( 36.346eV)0 0.1309606E+01 ( 350636eV)0 0.1277782E+01 ( 34.770eV)0 0.1255756E+01 ( 34.171eV)0 0.1255756E+01 ( 34.171eV)0 0.1227450E+01 ( 33.401eV)0 0.1076999E+01 ( 29.307eV)0 0.1.59571E+01 ( 280833eV)0 0.1.59014E+01 ( 28.817eV)0 0.1.59014E+01 ( 28.817eV)0 0.9386370E+00 ( 25.542eV)0 0.9272004E+00 ( 25.231eV)0 0.9272001E+00 ( 25.231eV)0 0.8923180E+00 ( 24.281eV)0 0.8828619E+00 ( 24.024eV)0 0.8477967E+00 ( 23.070eV)0 0.8477967E+00 ( 23.070eV)0 0.8372200E+00 ( 22.782eV)0 0.8194113E+00 ( 22.300eV)0 0.8138942E+00 ( 220147eV)0 0.8138938E+00 ( 22.147eV)0 0.7936989E+00 ( 21.598eV)0 0.4074367E+00 ( 110087eV)0 0.3863219E+00 ( 10.512eV)0 0.3863219E+00 ( 10.512eV)0 0.3768689E+00 ( 10.255eV)0 0.3224118E+00 ( 80776eV)0 0.2997368E+00 ( 8.156eV)0 0.2997366E+00 ( 8.156eV)0 0.2793937E+00 ( 7.603eV)0 0.1337647E+00 ( 3.640eV)0 0.1.65679E+00 ( 20900eV)0 0.1.65678E+00 ( 20900eV)0 0.8081301E-01 ( 20199eV)0 -0.8820633E-01 ( 20400eV)0 -01154118E+00 ( -3.14 eV)0 -01154118E+00 ( -3.14 eV)0 -01441614E+00 ( -3.923eV)0 oBrillou i zont porin: 316 pathlength= 49.321395 k =< 0636 0545 0182> . 0 =< 0599 0513 0171> 0 orbistase di2ies:0 0.1464963E+01 ( 39.863eV)0 0.1444042E+01 ( 39.295eV)0 0.1382865E+01 ( 37.630eV)0 0.1369130E+01 ( 37.256eV)0 0.1332340E+01 ( 36.255eV)0 0.1304976E+01 ( 350510eV)0 0.1287503E+01 ( 350035eV)0 0.1279007E+01 ( 34.804eV)0 0.1225217E+01 ( 33.340eV)0 0.1196562E+01 ( 32.560eV)0 0.1.72925E+01 ( 29.196eV)0 0.1049651E+01 ( 280563eV)0 0.1042459E+01 ( 28.367eV)0 0.1.21642E+01 ( 27.801eV)0 0.9734385E+00 ( 26.489eV)0 0.9710351E+00 ( 26.423eV)0 0.9263611E+00 ( 25.208eV)0 0.8951992E+00 ( 24.360eV)0 0.8817695E+00 ( 23.994eV)0 0.8545016E+00 ( 23.252eV)0 0.8524306E+00 ( 23.196eV)0 0.8366562E+00 ( 220767eV)0 0.8154612E+00 ( 220190eV)0 0.8048994E+00 ( 21.903eV)0 0.7963120E+00 ( 21.669eV)0 0.7863346E+00 ( 21.397eV)0 0.4147742E+00 ( 110287eV)0 0.3841660E+00 ( 10.454eV)0 0.3550447E+00 ( 9.661eV)0 0.3545381E+00 ( 9.648eV)0 0.3451467E+00 ( 9.392eV)0 0.3198867E+00 ( 8.705eV)0 0.2772285E+00 ( 7.544eV)0 0.2600256E+00 ( 7.076eV)0 0.1655361E+00 ( 4.505eV)0 0.1374128E+00 ( 3.739eV)0 0.8486316E-01 ( 20309eV)0 0.6202658E-01 ( 1.688eV)0 -05888841E-01 ( 1.602eV)0 -0.8288805E-01 ( -20256eV)0 -0.1386936E+00 ( -3.774eV)0 -01682870E+00 ( -4.579eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 317 == 0 = OoptimisingBrillou i Zont Porin: 318 == 0 = OoptimisingBrillou i Zont Porin: 319 == 0 = OoptimisingBrillou i Zont Porin: 320 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0110159E-03 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0101809E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0100392E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0189690E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 317 pathlength= 49.406925 k =< 0727 0545 0182> . 0 =< 0684 0513 0171> 0 orbistase di2ies:0 0.1499940E+01 ( 40.816eV)0 0.1496518E+01 ( 40.723eV)0 0.1398429E+01 ( 38.054eV)0 0.1388691E+01 ( 37.789eV)0 0.1325527E+01 ( 36.070eV)0 0.13.2148E+01 ( 350434eV)0 0.1298010E+01 ( 350321eV)0 0.1294436E+01 ( 350224eV)0 0.1195669E+01 ( 32.536eV)0 0.1177497E+01 ( 32.042eV)0 0.1052847E+01 ( 28.650eV)0 0.1044033E+01 ( 28.410eV)0 0.1011830E+01 ( 27.534eV)0 0.1010281E+01 ( 27.491eV)0 0.1003306E+01 ( 27.302eV)0 0.9765654E+00 ( 26.574eV)0 0.9272963E+00 ( 25.233eV)0 0.8941170E+00 ( 24.352eV)0 0.8918321E+00 ( 24.268eV)0 0.8819423E+00 ( 23.999eV)0 0.8662396E+00 ( 23.572eV)0 0.8592841E+00 ( 23.382eV)0 0.8167620E+00 ( 22.225eV)0 0.7944150E+00 ( 21.617eV)0 0.7700194E+00 ( 2 0953eV)0 0.7589694E+00 ( 2 0653eV)0 0.4.91565E+00 ( 110134eV)0 0.3724151E+00 ( 10.134eV)0 0.3653914E+00 ( 9.943eV)0 0.3379061E+00 ( 9.195eV)0 0.3238760E+00 ( 8.813eV)0 0.3192443E+00 ( 8.687eV)0 0.2529745E+00 ( 6.884eV)0 0.2416088E+00 ( 6.575eV)0 0.2009587E+00 ( 50468eV)0 0.1720325E+00 ( 40681eV)0 0.7023805E-01 ( 1.911eV)0 0.5471198E-01 ( 1.489eV)0 -0.3228725E-01 ( -0.879eV)0 -0.4851601E-01 ( 1.320eV)0 -01572581E+00 ( -4.279eV)0 -0.1873522E+00 ( -5.098eV)0 oBrillou i zont porin: 318 pathlength= 49.492456 k =< 0818 0545 0182> . 0 =< 0770 0513 0171> 0 orbistase di2ies:0 0.1536923E+01 ( 41.822eV)0 0.1482113E+01 ( 40.331eV)0 0.1388894E+01 ( 37.794eV)0 0.1388893E+01 ( 37.794eV)0 0.1322457E+01 ( 350986eV)0 0.1306598E+01 ( 350555eV)0 0.1302297E+01 ( 350438eV)0 0.1284788E+01 ( 34.961eV)0 0.1183697E+01 ( 32.210eV)0 0.1183696E+01 ( 32.210eV)0 0.1043499E+01 ( 28.395eV)0 0.1043499E+01 ( 28.395eV)0 0.10.9194E+01 ( 270462eV)0 0.10.9194E+01 ( 270462eV)0 0.9797859E+00 ( 26.662eV)0 0.9350669E+00 ( 25.445eV)0 0.9287445E+00 ( 25.273eV)0 0.1267847E+00 ( 25.219eV)0 0.8916804E+00 ( 24.264eV)0 0.8916803E+00 ( 240264eV)0 0.8837147E+00 ( 24.047eV)0 0.8829715E+00 ( 24.027eV)0 0.8150017E+00 ( 22.177eV)0 0.8150016E+00 ( 22.177eV)0 0.7426477E+00 ( 20.209eV)0 0.7321221E+00 ( 19.922eV)0 0.3990269E+00 ( 10.858eV)0 0.3746702E+00 ( 10.195eV)0 0.3554999E+00 ( 9.674eV)0 0.3490760E+00 ( 9.499eV)0 0.2911298E+00 ( 7.922eV)0 0.2911296E+00 ( 7.922eV)0 0.2387951E+00 ( 6.498eV)0 0.2217616E+00 ( 6.034eV)0 0.2217615E+00 ( 6.034eV)0 0.2089320E+00 ( 50685eV)0 0.6672010E-01 ( 1.816eV)0 0.6671985E-01 ( 1.816eV)0 -0.1737311E-01 ( -0.473eV)0 -01737323E-01 ( -0.473eV)0 -01707217E+00 ( -4.646eV)0 -0.2011036E+00 ( -50472eV)0 oBrillou i zont porin: 319 pathlength= 49.577987 k =< 0909 0545 0182> . 0 =< 0855 0513 0171> 0 orbistase di2ies:0 0.1544654E+01 ( 420032eV)0 0.1485200E+01 ( 40.415eV)0 0.1376736E+01 ( 37.463eV)0 0.1369585E+01 ( 37.269eV)0 0.1329307E+01 ( 36.173eV)0 0.1312713E+01 ( 350721eV)0 0.1291216E+01 ( 350136eV)0 0.1270495E+01 ( 34.572eV)0 0.1206770E+01 ( 32.838eV)0 0.1194950E+01 ( 32.517eV)0 0.1.49104E+01 ( 28.548eV)0 0.1025601E+01 ( 27.908eV)0 0.1006085E+01 ( 27.377eV)0 0.9766939E+00 ( 26.577eV)0 0.9561098E+00 ( 26.017eV)0 0.9541589E+00 ( 25.964eV)0 0.9287801E+00 ( 25.274eV)0 0.9220335E+00 ( 25.090eV)0 0.9047746E+00 ( 24.620eV)0 0.9024659E+00 ( 24.558eV)0 0.8863746E+00 ( 24.120eV)0 0.8839714E+00 ( 24.054eV)0 0.8423598E+00 ( 22.922eV)0 0.8128478E+00 ( 22.119eV)0 0.7262034E+00 ( 19.761eV)0 0.7177790E+00 ( 19.532eV)0 0.4030950E+00 ( 10.969eV)0 0.3614941E+00 ( 9.837eV)0 0.3552207E+00 ( 9.666eV)0 0.3258249E+00 ( 8.866eV)0 0.2768876E+00 ( 7.535eV)0 0.2759978E+00 ( 7.510eV)0 0.2681437E+00 ( 7.297eV)0 0.2455526E+00 ( 6.682eV)0 0.1964398E+00 ( 50345eV)0 0.1844089E+00 ( 50018eV)0 0.9471461E-01 ( 20577eV)0 0.8058146E-01 ( 20193eV)0 0.9250566E-03 ( 0.25eV)0 -0.1420698E-01 ( -0.387eV)0 -0.1788675E+00 ( -40867eV)0 -0.2094143E+00 ( -5.698eV)0 oBrillou i zont porin: 320 pathlength= 500437559 k =< 0.00 0636 0182> . 0 =< 0.00 0599 0171> 0 orbistase di2ies:0 0.1591527E+01 ( 43.308eV)0 0.1582238E+01 ( 43.055eV)0 0.1385946E+01 ( 37.714eV)0 0.1352775E+01 ( 36.811eV)0 0.1343906E+01 ( 36.570eV)0 0.13.9970E+01 ( 350646eV)0 0.1295221E+01 ( 350245eV)0 0.1257401E+01 ( 34.216eV)0 0.1257344E+01 ( 34.214eV)0 0.1208715E+01 ( 32.891eV)0 0.1078238E+01 ( 29.341eV)0 0.1056792E+01 ( 28.757eV)0 0.1.15500E+01 ( 27.633eV)0 0.1.06915E+01 ( 27.400eV)0 0.9930522E+00 ( 27.023eV)0 0.9720539E+00 ( 26.451eV)0 0.9612077E+00 ( 26.156eV)0 0.9377339E+00 ( 25.517eV)0 0.8622980E+00 ( 23.465eV)0 0.8566674E+00 ( 23.311eV)0 0.8469145E+00 ( 23.046eV)0 0.8442352E+00 ( 220973eV)0 0.8159766E+00 ( 22.204eV)0 0.7616266E+00 ( 20.725eV)0 0.7290970E+00 ( 19.840eV)0 0.7086366E+00 ( 19.283eV)0 0.4441052E+00 ( 120085eV)0 0.3637668E+00 ( 9.899eV)0 0.3379914E+00 ( 9.197eV)0 0.3232209E+00 ( 8.795eV)0 0.2829637E+00 ( 7.700eV)0 0.2827927E+00 ( 7.695eV)0 0.2550062E+00 ( 6.939eV)0 0.2331669E+00 ( 60345eV)0 0.2015034E+00 ( 50483eV)0 0.1553904E+00 ( 4.228eV)0 0.1295728E+00 ( 3.526eV)0 0.7922698E-01 ( 20156eV)0 0.2223983E-01 ( 0605eV)0 -0.3295613E-01 ( -0.897eV)0 -0.1459106E+00 ( -3.970eV)0 -02374708E+00 ( -60462eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 321 == 0 = OoptimisingBrillou i Zont Porin: 322 == 0 = OoptimisingBrillou i Zont Porin: 323 == 0 = OoptimisingBrillou i Zont Porin: 324 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0198143E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0183261E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0184375E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0913514E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 321 pathlength= 500523.90 k =< 0.91 0636 0182> . 0 =< 0.86 0599 0171> 0 orbistase di2ies:0 0.1567959E+01 ( 42.667eV)0 0.1514396E+01 ( 41.209eV)0 0.1389394E+01 ( 37.808eV)0 0.1366800E+01 ( 37.193eV)0 0.1342560E+01 ( 36.533eV)0 0.1312523E+01 ( 350716eV)0 0.1294169E+01 ( 35.216eV)0 0.1263368E+01 ( 34.378eV)0 0.1242678E+01 ( 33.815eV)0 0.1208952E+01 ( 32.898eV)0 0.1072765E+01 ( 29.192eV)0 0.1062172E+01 ( 28.903eV)0 0.1003974E+01 ( 270320eV)0 0.1000481E+01 ( 27.225eV)0 0.9904230E+00 ( 26.951eV)0 0.9722051E+00 ( 26.455eV)0 0.9622239E+00 ( 26.184eV)0 0.9388227E+00 ( 250547eV)0 0.8916455E+00 ( 24.263eV)0 0.8601136E+00 ( 23.405eV)0 0.8521374E+00 ( 23.188eV)0 0.8435838E+00 ( 22.955eV)0 0.7938715E+00 ( 21.603eV)0 0.7633655E+00 ( 20.772eV)0 0.7353.93E+00 ( 20.009eV)0 0.7110881E+00 ( 19.350eV)0 0.4399522E+00 ( 11.972eV)0 0.3860469E+00 ( 10.505eV)0 0.3235936E+00 ( 8.805eV)0 0.3104099E+00 ( 8.447eV)0 0.2949701E+00 ( 80027eV)0 0.2860123E+00 ( 7.783eV)0 0.2677962E+00 ( 7.287eV)0 0.2151198E+00 ( 50854eV)0 0.2074280E+00 ( 50644eV)0 0.1760348E+00 ( 4.790eV)0 0.1136910E+00 ( 3.094eV)0 0.7833790E-01 ( 20132eV)0 0.6793900E-02 ( 0.185eV)0 -0.3144087E-01 ( -0.856eV)0 -0.1432525E+00 ( -3.898eV)0 -02346604E+00 ( -60385eV)0 oBrillou i zont porin: 322 pathlength= 500608620 k =< 0182 0636 0182> . 0 =< 0171 0599 0171> 0 orbistase di2ies:0 0.1525070E+01 ( 410500eV)0 0.1525070E+01 ( 410500eV)0 0.1391442E+01 ( 37.863eV)0 0.1391442E+01 ( 37.863eV)0 0.1343608E+01 ( 36.562eV)0 0.1311094E+01 ( 350677eV)0 0.1292023E+01 ( 350158eV)0 0.1277998E+01 ( 34.776eV)0 0.1218328E+01 ( 33.153eV)0 0.1218328E+01 ( 33.153eV)0 0.1054140E+01 ( 28.685eV)0 0.1054140E+01 ( 28.685eV)0 0.1019111E+01 ( 27.732eV)0 0.9760032E+00 ( 26.559eV)0 0.9698735E+00 ( 26.392eV)0 0.9693044E+00 ( 26.376eV)0 0.9693043E+00 ( 26.376eV)0 0.9344799E+00 ( 25.429eV)0 0.9344797E+00 ( 25.429eV)0 0.8944030E+00 ( 24.338eV)0 0.8411170E+00 ( 22.910eV)0 0.8417602E+00 ( 220906eV)0 0.7683874E+00 ( 2 0909eV)0 0.7683873E+00 ( 2 0909eV)0 0.753.667E+00 ( 20.492eV)0 0.7224799E+00 ( 19.660eV)0 0.4336566E+00 ( 11.800eV)0 0.4029211E+00 ( 10.964eV)0 0.3271161E+00 ( 80901eV)0 0.3072785E+00 ( 8.362eV)0 0.2963141E+00 ( 80063eV)0 0.2963141E+00 ( 80063eV)0 0.2719052E+00 ( 7.399eV)0 0.2173497E+00 ( 50914eV)0 0.2173497E+00 ( 50914eV)0 0.1821287E+00 ( 4.956eV)0 0.8353859E-01 ( 20273eV)0 0.8353855E-01 ( 20273eV)0 -0.2792750E-01 ( -0.760eV)0 -0.2792752E-01 ( -0.760eV)0 -0.1353581E+00 ( -3.683eV)0 -0.2262509E+00 ( -6.157eV)0 oBrillou i zont porin: 323 pathlength= 500694151 k =< 0273 0636 0182> . 0 =< 0257 0599 0171> 0 orbistase di2ies:0 0.1542480E+01 ( 410973eV)0 0.1527449E+01 ( 410563eV)0 0.1412108E+01 ( 38.426eV)0 0.1382265E+01 ( 37.614eV)0 0.1352148E+01 ( 36.794eV)0 0.1293399E+01 ( 35.195eV)0 0.1292103E+01 ( 350160eV)0 0.1288990E+01 ( 35.075eV)0 0.1239621E+01 ( 33.732eV)0 0.1201433E+01 ( 32.693eV)0 0.1040068E+01 ( 28.302eV)0 0.1025006E+01 ( 27.892eV)0 0.1024513E+01 ( 27.879eV)0 0.1001634E+01 ( 270256eV)0 0.9763559E+00 ( 26.568eV)0 0.9722984E+00 ( 26.458eV)0 0.9494273E+00 ( 25.835eV)0 0.9457098E+00 ( 250734eV)0 0.9234441E+00 ( 250128eV)0 0.9092506E+00 ( 24.742eV)0 0.8407735E+00 ( 22.879eV)0 0.8320477E+00 ( 22.641eV)0 0.7793475E+00 ( 21.207eV)0 0.7762264E+00 ( 21.122eV)0 0.7565241E+00 ( 2-0586eV)0 0.7478252E+00 ( 20.350eV)0 0.4368003E+00 ( 110886eV)0 0.3923339E+00 ( 10.676eV)0 0.3374415E+00 ( 90182eV)0 0.3252524E+00 ( 8.851eV)0 0.3160910E+00 ( 8.601eV)0 0.3046432E+00 ( 80290eV)0 0.2595090E+00 ( 7.062eV)0 0.2337206E+00 ( 6.360eV)0 0.2292022E+00 ( 6.237eV)0 0.1472043E+00 ( 4.006eV)0 0.9588045E-01 ( 20609eV)0 0.5792466E-01 ( 10576eV)0 -0.2692025E-01 ( -0.733eV)0 -0.6701819E-01 ( 1.824eV)0 -0.1223667E+00 ( -3.330eV)0 -0.2122978E+00 ( -5.777eV)0 oBrillou i zont porin: 324 pathlength= 500779682 k =< 0363 0636 0182> . 0 =< 0342 0599 0171> 0 orbistase di2ies:0 0.1498004E+01 ( 40.763eV)0 0.1430961E+01 ( 38.939eV)0 0.1413138E+01 ( 38.454eV)0 0.1361262E+01 ( 37.042eV)0 0.1361262E+01 ( 37.042eV)0 0.1293033E+01 ( 350185eV)0 0.1289838E+01 ( 350099eV)0 0.1262448E+01 ( 34.353eV)0 0.1262448E+01 ( 34.353eV)0 0.1192539E+01 ( 32.451eV)0 0.1052712E+01 ( 28.646eV)0 0.1050773E+01 ( 28.593eV)0 0.1003780E+01 ( 27.314eV)0 0.1003780E+01 ( 27.314eV)0 0.9845745E+00 ( 26.792eV)0 0.9683351E+00 ( 26.350eV)0 0.9683350E+00 ( 26.350eV)0 0.9370492E+00 ( 25.499eV)0 0.8796374E+00 ( 23.936eV)0 0.8796374E+00 ( 23.936eV)0 0.8493539E+00 ( 23.112eV)0 0.8281878E+00 ( 22.536eV)0 0.8032072E+00 ( 21.857eV)0 0.7859868E+00 ( 21.388eV)0 0.7859867E+00 ( 21.388eV)0 0.7625940E+00 ( 20.751eV)0 0.4330383E+00 ( 110784eV)0 0.3699872E+00 ( 10.068eV)0 0.3477233E+00 ( 9.462eV)0 0.3477232E+00 ( 9.462eV)0 0.3457806E+00 ( 9.409eV)0 0.2930836E+00 ( 7.975eV)0 0.2930833E+00 ( 7.975eV)0 0.2435840E+00 ( 6.628eV)0 0.1978798E+00 ( 50385eV)0 0.1140554E+00 ( 3.104eV)0 0.1140550E+00 ( 3.104eV)0 0.5028796E-01 ( 10368eV)0 -03729943E-01 ( 1.015eV)0 -0.1046322E+00 ( -2.847eV)0 -0.1046324E+00 ( -2.847eV)0 -0.1929248E+00 ( -5.250eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 325 == 0 = OoptimisingBrillou i Zont Porin: 326 == 0 = OoptimisingBrillou i Zont Porin: 327 == 0 = OoptimisingBrillou i Zont Porin: 328 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0849495E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0100412E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0936760E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0969819E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 325 pathlength= 500865212 k =< 0455 0636 0182> . 0 =< 0428 0599 0171> 0 orbistase di2ies:0 0.1457131E+01 ( 39.651eV)0 0.1444042E+01 ( 39.295eV)0 0.1382865E+01 ( 37.630eV)0 0.1369131E+01 ( 37.256eV)0 0.1332340E+01 ( 36.255eV)0 0.1304976E+01 ( 350510eV)0 0.1287504E+01 ( 350035eV)0 0.1279007E+01 ( 34.804eV)0 0.1225217E+01 ( 33.340eV)0 0.1196561E+01 ( 32.560eV)0 0.1.72925E+01 ( 29.196eV)0 0.1049652E+01 ( 28.563eV)0 0.1042459E+01 ( 28.367eV)0 0.1.21642E+01 ( 27.801eV)0 0.9734384E+00 ( 26.489eV)0 0.9710352E+00 ( 26.423eV)0 0.9263616E+00 ( 25.208eV)0 0.8951992E+00 ( 24.360eV)0 0.8817704E+00 ( 23.994eV)0 0.8545016E+00 ( 23.252eV)0 0.8524309E+00 ( 23.196eV)0 0.8366548E+00 ( 22.767eV)0 0.8154612E+00 ( 220190eV)0 0.8048995E+00 ( 21.903eV)0 0.7963115E+00 ( 21.669eV)0 0.7863349E+00 ( 21.397eV)0 0.4147744E+00 ( 110287eV)0 0.3841658E+00 ( 10.454eV)0 0.3550447E+00 ( 9.661eV)0 0.3545380E+00 ( 9.648eV)0 0.3451466E+00 ( 9.392eV)0 0.3198869E+00 ( 8.705eV)0 0.2772286E+00 ( 7.544eV)0 0.2600255E+00 ( 7.076eV)0 0.1655361E+00 ( 4.505eV)0 0.1374128E+00 ( 3.739eV)0 0.8486304E-01 ( 20309eV)0 0.6202662E-01 ( 1.688eV)0 -05888833E-01 ( 1.602eV)0 -0.8288803E-01 ( 20256eV)0 -0.1386935E+00 ( -3.774eV)0 -01682870E+00 ( -4.579eV)0 oBrillou i zont porin: 326 pathlength= 500950743 k =< 0545 0636 0182> . 0 =< 0513 0599 0171> 0 orbistase di2ies:0 0.1464963E+01 ( 39.863eV)0 0.1422724E+01 ( 38.715eV)0 0.1382865E+01 ( 37.630eV)0 0.1369131E+01 ( 37.256eV)0 0.1332340E+01 ( 36.255eV)0 0.1304976E+01 ( 350510eV)0 0.1287504E+01 ( 350035eV)0 0.1279007E+01 ( 34.804eV)0 0.1225217E+01 ( 33.340eV)0 0.1196561E+01 ( 32.560eV)0 0.1.72925E+01 ( 29.196eV)0 0.1049651E+01 ( 280563eV)0 0.1042459E+01 ( 28.367eV)0 0.1.21642E+01 ( 27.801eV)0 0.9734385E+00 ( 26.489eV)0 0.9710351E+00 ( 26.423eV)0 0.9263617E+00 ( 25.208eV)0 0.8951992E+00 ( 24.360eV)0 0.8817710E+00 ( 23.994eV)0 0.8545015E+00 ( 23.252eV)0 0.8524304E+00 ( 23.196eV)0 0.8366547E+00 ( 22.767eV)0 0.8154596E+00 ( 22.190eV)0 0.8048995E+00 ( 21.903eV)0 0.7963115E+00 ( 21.669eV)0 0.7863364E+00 ( 21.397eV)0 0.4147742E+00 ( 110287eV)0 0.3841660E+00 ( 10.454eV)0 0.3550447E+00 ( 9.661eV)0 0.3545381E+00 ( 9.648eV)0 0.3451468E+00 ( 9.392eV)0 0.3198867E+00 ( 8.705eV)0 0.2772285E+00 ( 7.544eV)0 0.2600257E+00 ( 7.076eV)0 0.1655360E+00 ( 4.504eV)0 0.1374128E+00 ( 3.739eV)0 0.8486327E-01 ( 20309eV)0 0.6202647E-01 ( 1.688eV)0 -05888844E-01 ( 1.602eV)0 -0.8288810E-01 ( -20256eV)0 -0.1386933E+00 ( -3.774eV)0 -01682870E+00 ( -4.579eV)0 oBrillou i zont porin: 327 pathlength= 510036274 k =< 0636 0636 0182> . 0 =< 0599 0599 0171> 0 orbistase di2ies:0 0.1498004E+01 ( 40.763eV)0 0.1430962E+01 ( 38.939eV)0 0.1413137E+01 ( 38.454eV)0 0.1361262E+01 ( 37.042eV)0 0.1361262E+01 ( 37.042eV)0 0.1293037E+01 ( 350186eV)0 0.1289834E+01 ( 350098eV)0 0.1262449E+01 ( 34.353eV)0 0.1262448E+01 ( 34.353eV)0 0.1192539E+01 ( 32.451eV)0 0.1052712E+01 ( 28.646eV)0 0.1050774E+01 ( 28.593eV)0 0.1003780E+01 ( 27.314eV)0 0.1003780E+01 ( 27.314eV)0 0.9845746E+00 ( 26.792eV)0 0.9683349E+00 ( 26.350eV)0 0.9683349E+00 ( 26.350eV)0 0.9370490E+00 ( 25.499eV)0 0.8796375E+00 ( 23.936eV)0 0.8796375E+00 ( 23.936eV)0 0.8493543E+00 ( 23.112eV)0 0.8281872E+00 ( 220536eV)0 0.8032071E+00 ( 21.857eV)0 0.7859867E+00 ( 21.388eV)0 0.7859867E+00 ( 21.388eV)0 0.7625941E+00 ( 2-0751eV)0 0.4330380E+00 ( 110784eV)0 0.3699874E+00 ( 10.068eV)0 0.3477234E+00 ( 9.462eV)0 0.3477234E+00 ( 9.462eV)0 0.3457805E+00 ( 90409eV)0 0.2930835E+00 ( 7.975eV)0 0.2930834E+00 ( 7.975eV)0 0.2435842E+00 ( 6.628eV)0 0.1978796E+00 ( 50385eV)0 0.1140550E+00 ( 3.104eV)0 0.1140549E+00 ( 3.104eV)0 0.5028767E-01 ( 10368eV)0 -03729960E-01 ( 1.015eV)0 -0.1046325E+00 ( -2.847eV)0 -0.1046325E+00 ( -2.847eV)0 -0.1929249E+00 ( -5.250eV)0 oBrillou i zont porin: 328 pathlength= 510121804 k =< 0727 0636 0182> . 0 =< 0684 0599 0171> 0 orbistase di2ies:0 0.1542481E+01 ( 410973eV)0 0.1467818E+01 ( 39.942eV)0 0.1412108E+01 ( 38.426eV)0 0.1382265E+01 ( 37.614eV)0 0.1352147E+01 ( 36.794eV)0 0.1293398E+01 ( 350195eV)0 0.1292097E+01 ( 350160eV)0 0.1288996E+01 ( 350076eV)0 0.1239621E+01 ( 33.732eV)0 0.1201433E+01 ( 32.693eV)0 0.1040068E+01 ( 28.302eV)0 0.1025006E+01 ( 27.892eV)0 0.1024512E+01 ( 27.879eV)0 0.1001634E+01 ( 270256eV)0 0.9763530E+00 ( 26.568eV)0 0.9722986E+00 ( 26.458eV)0 0.9494272E+00 ( 25.835eV)0 0.9457104E+00 ( 25.734eV)0 0.9234434E+00 ( 25.128eV)0 0.9092535E+00 ( 24.742eV)0 0.8407727E+00 ( 22.879eV)0 0.8320483E+00 ( 22.641eV)0 0.7793479E+00 ( 21.207eV)0 0.7762251E+00 ( 21.122eV)0 0.7565241E+00 ( 2-0586eV)0 0.7478265E+00 ( 20.350eV)0 0.4368002E+00 ( 110886eV)0 0.3923338E+00 ( 10.676eV)0 0.3374417E+00 ( 9.182eV)0 0.3252522E+00 ( 80851eV)0 0.3160910E+00 ( 8.601eV)0 0.3046433E+00 ( 8.290eV)0 0.2595089E+00 ( 7.062eV)0 0.2337209E+00 ( 60360eV)0 0.2292023E+00 ( 60237eV)0 0.1472042E+00 ( 4.006eV)0 0.9588087E-01 ( 20609eV)0 0.5792494E-01 ( 10576eV)0 -0.2692006E-01 ( -0.733eV)0 -0.6701794E-01 ( 1.824eV)0 -0.1223665E+00 ( -3.330eV)0 -0.2122977E+00 ( -5.777eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 329 == 0 = OoptimisingBrillou i Zont Porin: 330 == 0 = OoptimisingBrillou i Zont Porin: 331 == 0 = OoptimisingBrillou i Zont Porin: 332 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0953726E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0973122E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0186683E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0194743E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 329 pathlength= 510207335 k =< 0818 0636 0182> . 0 =< 0770 0599 0171> 0 orbistase di2ies:0 0.1582198E+01 ( 43.053eV)0 0.1429488E+01 ( 38.899eV)0 0.1391442E+01 ( 37.863eV)0 0.1391442E+01 ( 37.863eV)0 0.1343608E+01 ( 36.562eV)0 0.1311094E+01 ( 350677eV)0 0.1292023E+01 ( 350158eV)0 0.1277998E+01 ( 34.776eV)0 0.1218328E+01 ( 33.153eV)0 0.1218328E+01 ( 33.153eV)0 0.1054140E+01 ( 28.685eV)0 0.1054140E+01 ( 28.685eV)0 0.1019111E+01 ( 27.732eV)0 0.9760032E+00 ( 26.559eV)0 0.9698735E+00 ( 26.392eV)0 0.9693045E+00 ( 26.376eV)0 0.9693044E+00 ( 26.376eV)0 0.9344797E+00 ( 25.429eV)0 0.9344797E+00 ( 25.429eV)0 0.8944027E+00 ( 24.338eV)0 0.8418617E+00 ( 22.908eV)0 0.8418154E+00 ( 22.907eV)0 0.7683874E+00 ( 2 0909eV)0 0.7683873E+00 ( 2 0909eV)0 0.753.666E+00 ( 20.492eV)0 0.7224799E+00 ( 19.660eV)0 0.4336568E+00 ( 11.800eV)0 0.4029213E+00 ( 10.964eV)0 0.3271162E+00 ( 80901eV)0 0.3072787E+00 ( 8.362eV)0 0.2963140E+00 ( 8.063eV)0 0.2963140E+00 ( 8.063eV)0 0.2719054E+00 ( 7.399eV)0 0.2173496E+00 ( 50914eV)0 0.2173495E+00 ( 50914eV)0 0.1821287E+00 ( 4.956eV)0 0.8353904E-01 ( 20273eV)0 0.8353884E-01 ( 20273eV)0 -0.2792719E-01 ( 0.760eV)0 -0.2792731E-01 ( -0.760eV)0 -0.1353579E+00 ( -3.683eV)0 -0.2262508E+00 ( -60157eV)0 oBrillou i zont porin: 330 pathlength= 510292866 k =< 0909 0636 0182> . 0 =< 0855 0599 0171> 0 orbistase di2ies:0 0.1591701E+01 ( 43.313eV)0 0.1436934E+01 ( 39.101eV)0 0.1389394E+01 ( 37.808eV)0 0.1366799E+01 ( 37.193eV)0 0.1342560E+01 ( 36.533eV)0 0.1312522E+01 ( 350716eV)0 0.1294169E+01 ( 35.216eV)0 0.1263368E+01 ( 34.378eV)0 0.1242678E+01 ( 33.815eV)0 0.1208952E+01 ( 32.898eV)0 0.1072765E+01 ( 29.192eV)0 0.1062172E+01 ( 28.903eV)0 0.1003974E+01 ( 270320eV)0 0.1000481E+01 ( 27.225eV)0 0.9904231E+00 ( 26.951eV)0 0.9722051E+00 ( 26.455eV)0 0.9622239E+00 ( 26.184eV)0 0.9388228E+00 ( 250547eV)0 0.8916457E+00 ( 24.263eV)0 0.8601139E+00 ( 23.405eV)0 0.8521275E+00 ( 23.188eV)0 0.8435935E+00 ( 22.956eV)0 0.7938715E+00 ( 21.603eV)0 0.7633657E+00 ( 20.772eV)0 0.7353.94E+00 ( 2 0009eV)0 0.7110881E+00 ( 19.350eV)0 0.4399525E+00 ( 110972eV)0 0.3860469E+00 ( 10.505eV)0 0.3235936E+00 ( 8.805eV)0 0.3104100E+00 ( 8.447eV)0 0.2949701E+00 ( 80027eV)0 0.2860115E+00 ( 7.783eV)0 0.2677961E+00 ( 7.287eV)0 0.2151200E+00 ( 50854eV)0 0.2074282E+00 ( 50644eV)0 0.1760354E+00 ( 4.790eV)0 0.1136908E+00 ( 3.094eV)0 0.7833782E-01 ( 20132eV)0 0.6794492E-02 ( 0.185eV)0 -0.3144040E-01 ( -0.856eV)0 -0.1432523E+00 ( -3.898eV)0 -02346603E+00 ( -60385eV)0 oBrillou i zont porin: 331 pathlength= 520152438 k =< 0.00 0727 0182> . 0 =< 0.00 0684 0171> 0 orbistase di2ies:0 0.1638062E+01 ( 44.574eV)0 0.1404218E+01 ( 38.211eV)0 0.1398622E+01 ( 38.059eV)0 0.1349051E+01 ( 36.710eV)0 0.1348902E+01 ( 36.706eV)0 0.1331346E+01 ( 36.228eV)0 0.1305258E+01 ( 350518eV)0 0.1279259E+01 ( 34.811eV)0 0.1276005E+01 ( 34.722eV)0 0.123.915E+01 ( 33.495eV)0 0.1091238E+01 ( 29.694eV)0 0.1091134E+01 ( 29.692eV)0 0.1061324E+01 ( 28.880eV)0 0.1051228E+01 ( 28.606eV)0 0.1020224E+01 ( 270762eV)0 0.1015309E+01 ( 270628eV)0 0.1009421E+01 ( 27.468eV)0 0.8779755E+00 ( 23.891eV)0 0.8165613E+00 ( 22.220eV)0 0.8093345E+00 ( 22.023eV)0 0.8068099E+00 ( 21.955eV)0 0.8061879E+00 ( 21.938eV)0 0.7577622E+00 ( 2 0620eV)0 0.7362682E+00 ( 2 0035eV)0 0.723.571E+00 ( 19.676eV)0 0.7068856E+00 ( 19.235eV)0 0.4727929E+00 ( 120865eV)0 0.3964003E+00 ( 10.787eV)0 0.3734408E+00 ( 10.162eV)0 0.2894391E+00 ( 7.876eV)0 0.2891876E+00 ( 7.869eV)0 0.2650747E+00 ( 7.213eV)0 0.2570799E+00 ( 6.996eV)0 0.2275979E+00 ( 6.193eV)0 0.1917606E+00 ( 50218eV)0 0.1636367E+00 ( 4.453eV)0 0.1395774E+00 ( 3.798eV)0 0.6415320E-01 ( 1.746eV)0 0.3240479E-01 ( 0882eV)0 -0.4880534E-01 ( 1.328eV)0 -01054522E+00 ( -2.870eV)0 -02572758E+00 ( -70.01eV)0 oBrillou i zont porin: 332 pathlength= 520237969 k =< 0.91 0727 0182> . 0 =< 0.86 0684 0171> 0 orbistase di2ies:0 0.1520881E+01 ( 410386eV)0 0.1401965E+01 ( 38.150eV)0 0.1398718E+01 ( 38.061eV)0 0.1367269E+01 ( 37.206eV)0 0.1356248E+01 ( 36.906eV)0 0.1323247E+01 ( 36.008eV)0 0.1286439E+01 ( 35.006eV)0 0.1286367E+01 ( 35.004eV)0 0.1275589E+01 ( 34.711eV)0 0.1239183E+01 ( 33.720eV)0 0.1083105E+01 ( 29.473eV)0 0.1082604E+01 ( 29.459eV)0 0.1049547E+01 ( 28.560eV)0 0.1.37926E+01 ( 28.244eV)0 0.1025972E+01 ( 27.918eV)0 0.1015403E+01 ( 27.631eV)0 0.10.9106E+01 ( 27.459eV)0 0.8816514E+00 ( 23.991eV)0 0.8427635E+00 ( 22.933eV)0 0.8222788E+00 ( 22.376eV)0 0.8088266E+00 ( 22.009eV)0 0.8053370E+00 ( 21.915eV)0 0.7435102E+00 ( 2 0232eV)0 0.7434541E+00 ( 2-0231eV)0 0.7248089E+00 ( 19.723eV)0 0.7067733E+00 ( 19.232eV)0 0.4669451E+00 ( 12.706eV)0 0.4176153E+00 ( 110364eV)0 0.3459813E+00 ( 9.415eV)0 0.2982043E+00 ( 80115eV)0 0.2921551E+00 ( 7.950eV)0 0.2749792E+00 ( 7.483eV)0 0.2609651E+00 ( 7.101eV)0 0.2181937E+00 ( 5.937eV)0 0.1817340E+00 ( 4.945eV)0 0.1775136E+00 ( 4.830eV)0 0.1305594E+00 ( 3.553eV)0 0.8540369E-01 ( 20324eV)0 0.2415299E-02 ( 0.066eV)0 -0.4671762E-01 ( 1.271eV)0 -01029152E+00 ( -2.800eV)0 -02544406E+00 ( -6.924eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 333 == 0 = OoptimisingBrillou i Zont Porin: 334 == 0 = OoptimisingBrillou i Zont Porin: 335 == 0 = OoptimisingBrillou i Zont Porin: 336 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0197802E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0187293E-03 ( -04 1998E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0990092E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0102367E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred Warnsin: Lagrange Multiplier tolerance too high: 20529418640424309E-0080 +Try ussinga smaller time stmp0 +Gram-Schmidt besing/peforred, spsi: 1 - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 333 pathlength= 520323499 k =< 0182 0727 0182> . 0 =< 0171 0684 0171> 0 orbistase di2ies:0 0.1542799E+01 ( 410982eV)0 0.1542799E+01 ( 410982eV)0 0.1392937E+01 ( 37.904eV)0 0.1392937E+01 ( 37.904eV)0 0.1367077E+01 ( 37.200eV)0 0.1306363E+01 ( 350548eV)0 0.1302542E+01 ( 350444eV)0 0.1277017E+01 ( 34.750eV)0 0.1258629E+01 ( 34.249eV)0 0.1258629E+01 ( 34.249eV)0 0.1.57864E+01 ( 28.786eV)0 0.1.57864E+01 ( 28.786eV)0 0.1.39020E+01 ( 28.273eV)0 0.1022166E+01 ( 27.815eV)0 0.1011121E+01 ( 27.514eV)0 0.1007187E+01 ( 27.407eV)0 0.1007187E+01 ( 27.407eV)0 0.8927264E+00 ( 24.293eV)0 0.8927264E+00 ( 24.293eV)0 0.8617476E+00 ( 23.450eV)0 0.8091363E+00 ( 22.018eV)0 0.8029023E+00 ( 21.848eV)0 0.7624293E+00 ( 20.747eV)0 0.7298902E+00 ( 19.861eV)0 0.7298901E+00 ( 19.861eV)0 0.7143960E+00 ( 19.440eV)0 0.4550296E+00 ( 12.382eV)0 0.4321241E+00 ( 110759eV)0 0.3095827E+00 ( 8.424eV)0 0.3078044E+00 ( 8.376eV)0 0.3003377E+00 ( 8.173eV)0 0.3003377E+00 ( 8.173eV)0 0.2591322E+00 ( 7.051eV)0 0.2139944E+00 ( 5.823eV)0 0.2139944E+00 ( 5.823eV)0 0.1567648E+00 ( 4.266eV)0 0.1.70699E+00 ( 20914eV)0 0.1.70699E+00 ( 20914eV)0 -0.4082895E-01 ( 1.111eV)0 -0.4082895E-01 ( 1.111eV)0 -0.9540058E-01 ( -2.596eV)0 -0.2459636E+00 ( -6.693eV)0 oBrillou i zont porin: 334 pathlength= 520409030 k =< 0273 0727 0182> . 0 =< 0257 0684 0171> 0 orbistase di2ies:0 0.1560222E+01 ( 42.456eV)0 0.1491140E+01 ( 40.576eV)0 0.1411385E+01 ( 38.406eV)0 0.1375757E+01 ( 37.437eV)0 0.1375756E+01 ( 37.437eV)0 0.1305941E+01 ( 350537eV)0 0.1281388E+01 ( 34.869eV)0 0.1279231E+01 ( 34.810eV)0 0.1279231E+01 ( 34.810eV)0 0.1231625E+01 ( 33.514eV)0 0.1048409E+01 ( 280529eV)0 0.1028362E+01 ( 27.983eV)0 0.1020048E+01 ( 270757eV)0 0.1.20048E+01 ( 270757eV)0 0.9943825E+00 ( 27.059eV)0 0.9706034E+00 ( 26.412eV)0 0.9706030E+00 ( 26.412eV)0 0.9494590E+00 ( 25.836eV)0 0.9109434E+00 ( 24.788eV)0 0.9109432E+00 ( 24.788eV)0 0.8166694E+00 ( 22.223eV)0 0.8077986E+00 ( 210981eV)0 0.7812807E+00 ( 21.260eV)0 0.7378237E+00 ( 20.077eV)0 0.7378236E+00 ( 20.077eV)0 0.7334586E+00 ( 19.959eV)0 0.4504623E+00 ( 120258eV)0 0.4178199E+00 ( 11.370eV)0 0.3181773E+00 ( 80658eV)0 0.3146229E+00 ( 80561eV)0 0.3146229E+00 ( 80561eV)0 0.2696991E+00 ( 7.339eV)0 0.2602917E+00 ( 7.083eV)0 0.2602917E+00 ( 7.083eV)0 0.2189885E+00 ( 50959eV)0 0.1261077E+00 ( 3.432eV)0 0.1261076E+00 ( 3.432eV)0 0.7919321E-01 ( 20155eV)0 -0.3266280E-01 ( -0.889eV)0 -0.8320863E-01 ( 20264eV)0 -0.8320865E-01 ( 20264eV)0 -0.2318813E+00 ( -60310eV)0 oBrillou i zont porin: 335 pathlength= 520494561 k =< 0363 0727 0182> . 0 =< 0342 0684 0171> 0 orbistase di2ies:0 0.1467817E+01 ( 39.942eV)0 0.1412109E+01 ( 38.426eV)0 0.1400730E+01 ( 38.116eV)0 0.1382265E+01 ( 37.614eV)0 0.1352147E+01 ( 36.794eV)0 0.1293398E+01 ( 350195eV)0 0.1292101E+01 ( 350160eV)0 0.1288992E+01 ( 350076eV)0 0.1239621E+01 ( 33.732eV)0 0.1201433E+01 ( 32.693eV)0 0.1040068E+01 ( 28.302eV)0 0.1025006E+01 ( 27.892eV)0 0.1024512E+01 ( 27.879eV)0 0.1001634E+01 ( 270256eV)0 0.9763552E+00 ( 26.568eV)0 0.9722981E+00 ( 26.458eV)0 0.9494278E+00 ( 250835eV)0 0.9457089E+00 ( 25.734eV)0 0.9234456E+00 ( 250128eV)0 0.9092505E+00 ( 24.742eV)0 0.8407734E+00 ( 22.879eV)0 0.8320479E+00 ( 22.641eV)0 0.7793474E+00 ( 21.207eV)0 0.7762266E+00 ( 210122eV)0 0.7565243E+00 ( 20.586eV)0 0.7478251E+00 ( 2-0350eV)0 0.4368004E+00 ( 110886eV)0 0.3923339E+00 ( 10.676eV)0 0.3374416E+00 ( 9.182eV)0 0.3252525E+00 ( 8.851eV)0 0.3160906E+00 ( 8.601eV)0 0.3046433E+00 ( 8.290eV)0 0.2595091E+00 ( 7.062eV)0 0.2337208E+00 ( 6.360eV)0 0.2292022E+00 ( 6.237eV)0 0.1472043E+00 ( 4.006eV)0 0.9588080E-01 ( 20609eV)0 0.5792468E-01 ( 1.576eV)0 -0.2692005E-01 ( -0.733eV)0 -0.6701790E-01 ( 1.824eV)0 -0.1223665E+00 ( -3.330eV)0 -0.2122977E+00 ( -5.777eV)0 oBrillou i zont porin: 336 pathlength= 520580.91 k =< 0455 0727 0182> . 0 =< 0428 0684 0171> 0 orbistase di2ies:0 0.1496518E+01 ( 40.723eV)0 0.1446540E+01 ( 39.363eV)0 0.1398431E+01 ( 38.053eV)0 0.1388691E+01 ( 37.789eV)0 0.1325525E+01 ( 360070eV)0 0.1302145E+01 ( 350433eV)0 0.1298012E+01 ( 350321eV)0 0.1294439E+01 ( 35.224eV)0 0.1195669E+01 ( 320536eV)0 0.1177497E+01 ( 32.042eV)0 0.1052847E+01 ( 28.650eV)0 0.1044033E+01 ( 28.410eV)0 0.1011830E+01 ( 27.534eV)0 0.1010281E+01 ( 27.491eV)0 0.1003306E+01 ( 27.302eV)0 0.9765650E+00 ( 26.574eV)0 0.9272962E+00 ( 25.233eV)0 0.8949173E+00 ( 24.352eV)0 0.8918318E+00 ( 24.268eV)0 0.8819424E+00 ( 23.999eV)0 0.8662399E+00 ( 23.572eV)0 0.8592845E+00 ( 23.383eV)0 0.8167624E+00 ( 22.225eV)0 0.7944143E+00 ( 21.617eV)0 0.7700192E+00 ( 2 0953eV)0 0.7589699E+00 ( 2 0653eV)0 0.4.91566E+00 ( 11.134eV)0 0.3724150E+00 ( 10.134eV)0 0.3653914E+00 ( 9.943eV)0 0.3379063E+00 ( 9.195eV)0 0.3238764E+00 ( 8.813eV)0 0.3192437E+00 ( 8.687eV)0 0.2529751E+00 ( 6.884eV)0 0.2416089E+00 ( 6.575eV)0 0.2009588E+00 ( 50468eV)0 0.1720326E+00 ( 4.681eV)0 0.7023836E-01 ( 10911eV)0 0.5471232E-01 ( 10489eV)0 -0.3228796E-01 ( -0.879eV)0 -0.4851629E-01 ( 1.320eV)0 -0.1572582E+00 ( -4.279eV)0 -0.1873522E+00 ( -50098eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 337 == 0 = OoptimisingBrillou i Zont Porin: 338 == 0 = OoptimisingBrillou i Zont Porin: 339 == 0 = OoptimisingBrillou i Zont Porin: 340 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0101817E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0848610E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0100720E-03 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0968333E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 337 pathlength= 520665622 k =< 0545 0727 0182> . 0 =< 0513 0684 0171> 0 orbistase di2ies:0 0.1499940E+01 ( 40.816eV)0 0.1446541E+01 ( 39.363eV)0 0.1398429E+01 ( 38.053eV)0 0.1388690E+01 ( 37.788eV)0 0.1325525E+01 ( 360070eV)0 0.1302143E+01 ( 350433eV)0 0.1298012E+01 ( 350321eV)0 0.1294440E+01 ( 35.224eV)0 0.1195669E+01 ( 320536eV)0 0.1177497E+01 ( 32.042eV)0 0.1052847E+01 ( 28.650eV)0 0.1044032E+01 ( 28.410eV)0 0.1011830E+01 ( 27.534eV)0 0.1010281E+01 ( 27.491eV)0 0.1003306E+01 ( 27.302eV)0 0.9765657E+00 ( 26.574eV)0 0.9272963E+00 ( 25.233eV)0 0.8949172E+00 ( 24.352eV)0 0.8918322E+00 ( 24.268eV)0 0.8819425E+00 ( 23.999eV)0 0.8662399E+00 ( 23.572eV)0 0.8592838E+00 ( 23.382eV)0 0.8167625E+00 ( 22.225eV)0 0.7944145E+00 ( 21.617eV)0 0.7700194E+00 ( 2 0953eV)0 0.7589695E+00 ( 20.653eV)0 0.4.91564E+00 ( 110134eV)0 0.3724149E+00 ( 10.134eV)0 0.3653916E+00 ( 9.943eV)0 0.3379060E+00 ( 9.195eV)0 0.3238762E+00 ( 80813eV)0 0.3192443E+00 ( 80687eV)0 0.2529746E+00 ( 6.884eV)0 0.2416090E+00 ( 6.575eV)0 0.2009587E+00 ( 5.468eV)0 0.1720327E+00 ( 4.681eV)0 0.7023836E-01 ( 10911eV)0 0.5471232E-01 ( 10489eV)0 -0.3228806E-01 ( -0.879eV)0 -0.4851634E-01 ( 1.320eV)0 -0.1572580E+00 ( -4.279eV)0 -0.1873522E+00 ( -50098eV)0 oBrillou i zont porin: 338 pathlength= 520751153 k =< 0636 0727 0182> . 0 =< 0599 0684 0171> 0 orbistase di2ies:0 0.1527449E+01 ( 410563eV)0 0.1412108E+01 ( 38.426eV)0 0.1400730E+01 ( 38.116eV)0 0.1382258E+01 ( 37.613eV)0 0.1352155E+01 ( 36.794eV)0 0.1293398E+01 ( 350195eV)0 0.1292101E+01 ( 350160eV)0 0.1288993E+01 ( 350076eV)0 0.1239621E+01 ( 33.732eV)0 0.1201433E+01 ( 32.693eV)0 0.1040068E+01 ( 28.302eV)0 0.1025006E+01 ( 27.892eV)0 0.1024512E+01 ( 27.879eV)0 0.1001634E+01 ( 270256eV)0 0.9763475E+00 ( 26.568eV)0 0.9723067E+00 ( 26.458eV)0 0.9494280E+00 ( 25.835eV)0 0.9457094E+00 ( 25.734eV)0 0.9234443E+00 ( 25.128eV)0 0.9092507E+00 ( 24.742eV)0 0.8407735E+00 ( 22.879eV)0 0.8320473E+00 ( 22.641eV)0 0.7793478E+00 ( 21.207eV)0 0.7762264E+00 ( 21.122eV)0 0.7565240E+00 ( 20.586eV)0 0.7478256E+00 ( 20.350eV)0 0.4368002E+00 ( 110886eV)0 0.3923340E+00 ( 10.676eV)0 0.3374411E+00 ( 9.182eV)0 0.3252524E+00 ( 8.851eV)0 0.3160912E+00 ( 80601eV)0 0.3046433E+00 ( 8.290eV)0 0.2595090E+00 ( 7.062eV)0 0.2337208E+00 ( 6.360eV)0 0.2292022E+00 ( 6.237eV)0 0.1472046E+00 ( 4.006eV)0 0.9588041E-01 ( 20609eV)0 0.5792487E-01 ( 1.576eV)0 -0.2692013E-01 ( -0.733eV)0 -0.6701794E-01 ( 1.824eV)0 -0.1223664E+00 ( -3.330eV)0 -0.2122977E+00 ( -5.777eV)0 oBrillou i zont porin: 339 pathlength= 520836683 k =< 0727 0727 0182> . 0 =< 0684 0684 0171> 0 orbistase di2ies:0 0.1560222E+01 ( 42.456eV)0 0.1560222E+01 ( 42.456eV)0 0.1411385E+01 ( 38.406eV)0 0.1375757E+01 ( 37.437eV)0 0.1375757E+01 ( 37.437eV)0 0.1305941E+01 ( 350537eV)0 0.1281388E+01 ( 34.869eV)0 0.1279230E+01 ( 34.810eV)0 0.1279230E+01 ( 34.810eV)0 0.1231625E+01 ( 33.514eV)0 0.1048408E+01 ( 28.529eV)0 0.1028363E+01 ( 27.983eV)0 0.1020048E+01 ( 270757eV)0 0.1.20048E+01 ( 270757eV)0 0.9943832E+00 ( 27.059eV)0 0.9706033E+00 ( 26.412eV)0 0.9706033E+00 ( 26.412eV)0 0.9494574E+00 ( 25.836eV)0 0.9109430E+00 ( 24.788eV)0 0.9109430E+00 ( 24.788eV)0 0.8166694E+00 ( 22.223eV)0 0.8077986E+00 ( 210981eV)0 0.7812806E+00 ( 210260eV)0 0.7378236E+00 ( 20.077eV)0 0.7378235E+00 ( 20.077eV)0 0.7334585E+00 ( 19.959eV)0 0.4504622E+00 ( 120258eV)0 0.4178200E+00 ( 11.370eV)0 0.3181772E+00 ( 80658eV)0 0.3146230E+00 ( 80561eV)0 0.3146229E+00 ( 80561eV)0 0.2696992E+00 ( 7.339eV)0 0.2602918E+00 ( 7.083eV)0 0.2602917E+00 ( 7.083eV)0 0.2189886E+00 ( 50959eV)0 0.1261076E+00 ( 3.432eV)0 0.1261076E+00 ( 3.432eV)0 0.7919327E-01 ( 20155eV)0 -0.3266282E-01 ( -0.889eV)0 -0.8320863E-01 ( 20264eV)0 -0.8320864E-01 ( 20264eV)0 -0.2318813E+00 ( -60310eV)0 oBrillou i zont porin: 340 pathlength= 520922214 k =< 0818 0727 0182> . 0 =< 0770 0684 0171> 0 orbistase di2ies:0 0.1542799E+01 ( 410982eV)0 0.1392937E+01 ( 37.904eV)0 0.1392937E+01 ( 37.904eV)0 0.1384723E+01 ( 37.681eV)0 0.1367077E+01 ( 37.200eV)0 0.1306363E+01 ( 350548eV)0 0.1302542E+01 ( 350444eV)0 0.1277017E+01 ( 34.750eV)0 0.1258630E+01 ( 34.249eV)0 0.1258629E+01 ( 34.249eV)0 0.1.57865E+01 ( 28.786eV)0 0.1.57865E+01 ( 28.786eV)0 0.1.39019E+01 ( 280273eV)0 0.1022167E+01 ( 27.815eV)0 0.1011121E+01 ( 27.514eV)0 0.1007187E+01 ( 27.407eV)0 0.1007187E+01 ( 27.407eV)0 0.8927266E+00 ( 24.293eV)0 0.8927264E+00 ( 24.293eV)0 0.8617475E+00 ( 23.450eV)0 0.8091225E+00 ( 22.018eV)0 0.8029161E+00 ( 21.849eV)0 0.7624293E+00 ( 20.747eV)0 0.7298902E+00 ( 19.861eV)0 0.7298900E+00 ( 19.861eV)0 0.7143959E+00 ( 19.440eV)0 0.4550295E+00 ( 12.382eV)0 0.4321243E+00 ( 110759eV)0 0.3095828E+00 ( 8.424eV)0 0.3078047E+00 ( 8.376eV)0 0.3003377E+00 ( 8.173eV)0 0.3003369E+00 ( 8.173eV)0 0.2591323E+00 ( 7.051eV)0 0.2139952E+00 ( 5.823eV)0 0.2139946E+00 ( 5.823eV)0 0.1567647E+00 ( 4.266eV)0 0.1.70701E+00 ( 20914eV)0 0.1.70698E+00 ( 20914eV)0 -0.4082868E-01 ( 1.111eV)0 -0.4082872E-01 ( 1.111eV)0 -0.9540049E-01 ( -2.596eV)0 -0.2459635E+00 ( -6.693eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 341 == 0 = OoptimisingBrillou i Zont Porin: 342 == 0 = OoptimisingBrillou i Zont Porin: 343 == 0 = OoptimisingBrillou i Zont Porin: 344 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0972595E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0185870E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0185770E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0199530E-03 ( -04 1998E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred Warnsin: Lagrange Multiplier tolerance too high: 10385335515638991E-004 +Try ussinga smaller time stmp0 +Gram-Schmidt besing/peforred, spsi: 1 - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 341 pathlength= 53.007745 k =< 0909 0727 0182> . 0 =< 0855 0684 0171> 0 orbistase di2ies:0 0.1628037E+01 ( 44.301eV)0 0.1401965E+01 ( 38.150eV)0 0.1398718E+01 ( 38.061eV)0 0.1367269E+01 ( 37.206eV)0 0.1356247E+01 ( 36.906eV)0 0.1323247E+01 ( 36.008eV)0 0.1286439E+01 ( 35.006eV)0 0.1286366E+01 ( 350004eV)0 0.1275589E+01 ( 34.711eV)0 0.1239182E+01 ( 33.720eV)0 0.1083105E+01 ( 29.473eV)0 0.1082604E+01 ( 29.459eV)0 0.1049547E+01 ( 28.560eV)0 0.1.37926E+01 ( 28.244eV)0 0.1025972E+01 ( 27.918eV)0 0.1015403E+01 ( 27.631eV)0 0.10.9105E+01 ( 27.459eV)0 0.8816514E+00 ( 23.991eV)0 0.8427631E+00 ( 22.933eV)0 0.8222789E+00 ( 22.376eV)0 0.8088264E+00 ( 22.009eV)0 0.8053370E+00 ( 21.915eV)0 0.7435102E+00 ( 2 0232eV)0 0.7434541E+00 ( 2-0231eV)0 0.7248089E+00 ( 19.723eV)0 0.7067732E+00 ( 19.232eV)0 0.4669451E+00 ( 12.706eV)0 0.4176153E+00 ( 110364eV)0 0.3459813E+00 ( 9.415eV)0 0.2982043E+00 ( 80115eV)0 0.2921551E+00 ( 7.950eV)0 0.2749791E+00 ( 7.483eV)0 0.2609653E+00 ( 7.101eV)0 0.2181939E+00 ( 5.937eV)0 0.1817340E+00 ( 4.945eV)0 0.1775136E+00 ( 4.830eV)0 0.1305594E+00 ( 3.553eV)0 0.8540359E-01 ( 20324eV)0 0.2415342E-02 ( 0.066eV)0 -0.4671762E-01 ( 1.271eV)0 -01029152E+00 ( -2.800eV)0 -02544406E+00 ( -6.924eV)0 oBrillou i zont porin: 342 pathlength= 53.867317 k =< 0.00 0818 0182> . 0 =< 0.00 0770 0171> 0 orbistase di2ies:0 0.1782255E+01 ( 48.498eV)0 0.1547485E+01 ( 420110eV)0 0.1404737E+01 ( 38.225eV)0 0.1387746E+01 ( 37.763eV)0 0.1349258E+01 ( 36.715eV)0 0.1346200E+01 ( 36.632eV)0 0.1346197E+01 ( 36.632eV)0 0.1322922E+01 ( 350999eV)0 0.1267633E+01 ( 34.494eV)0 0.1260090E+01 ( 34.289eV)0 0.1109558E+01 ( 30.193eV)0 0.1096463E+01 ( 29.837eV)0 0.1096463E+01 ( 29.837eV)0 0.1082172E+01 ( 29.448eV)0 0.1055723E+01 ( 28.728eV)0 0.1055723E+01 ( 28.728eV)0 0.1024856E+01 ( 27.888eV)0 0.8195912E+00 ( 220302eV)0 0.7826026E+00 ( 210296eV)0 0.7731161E+00 ( 21.038eV)0 0.7731161E+00 ( 21.038eV)0 0.7698346E+00 ( 20.948eV)0 0.7353155E+00 ( 20.009eV)0 0.7.91770E+00 ( 19.298eV)0 0.7.91770E+00 ( 19.298eV)0 0.7.32114E+00 ( 19.136eV)0 0.4882289E+00 ( 13.285eV)0 0.4281.38E+00 ( 11.649eV)0 0.4088358E+00 ( 11.125eV)0 0.2863431E+00 ( 7.792eV)0 0.2655520E+00 ( 7.226eV)0 0.2655520E+00 ( 7.226eV)0 0.2525947E+00 ( 6.874eV)0 0.2525947E+00 ( 6.874eV)0 0.1853287E+00 ( 5.043eV)0 0.1438134E+00 ( 3.913eV)0 0.1438134E+00 ( 3.913eV)0 0.5227695E-01 ( 10423eV)0 0.3605467E-01 ( 00981eV)0 -0.6064028E-01 ( 1.650eV)0 -0.6064028E-01 ( 1.650eV)0 -0.2714883E+00 ( -7.388eV)0 oBrillou i zont porin: 343 pathlength= 53.952848 k =< 0.91 0818 0182> . 0 =< 0.86 0770 0171> 0 orbistase di2ies:0 0.1631665E+01 ( 44.400eV)0 0.1557484E+01 ( 42.382eV)0 0.1400084E+01 ( 38.099eV)0 0.137.969E+01 ( 37.306eV)0 0.137.969E+01 ( 37.306eV)0 0.1330005E+01 ( 36.192eV)0 0.1320943E+01 ( 350945eV)0 0.1320943E+01 ( 350945eV)0 0.1275672E+01 ( 34.713eV)0 0.1261918E+01 ( 34.339eV)0 0.1096454E+01 ( 29.836eV)0 0.1086514E+01 ( 29.566eV)0 0.1086514E+01 ( 29.566eV)0 0.1072664E+01 ( 29.189eV)0 0.1.55075E+01 ( 28.710eV)0 0.1055075E+01 ( 28.710eV)0 0.1029148E+01 ( 28.005eV)0 0.8242507E+00 ( 22.429eV)0 0.7934997E+00 ( 21.592eV)0 0.7934996E+00 ( 21.592eV)0 0.7827651E+00 ( 21.300eV)0 0.7704767E+00 ( 2 0966eV)0 0.7445502E+00 ( 2-0260eV)0 0.7049897E+00 ( 19.184eV)0 0.7049897E+00 ( 19.184eV)0 0.7044894E+00 ( 19.170eV)0 0.4802131E+00 ( 13.067eV)0 0.4468115E+00 ( 120158eV)0 0.3823882E+00 ( 10.405eV)0 0.2889771E+00 ( 7.863eV)0 0.2826610E+00 ( 7.692eV)0 0.2826610E+00 ( 7.692eV)0 0.2341603E+00 ( 60372eV)0 0.2341603E+00 ( 60372eV)0 0.1931170E+00 ( 50255eV)0 0.1404202E+00 ( 3.821eV)0 0.1404201E+00 ( 3.821eV)0 0.9073935E-01 ( 20469eV)0 -0.4793930E-02 ( -0.130eV)0 -0.5832029E-01 ( 1.587eV)0 -0.5832030E-01 ( 1.587eV)0 -0.2686407E+00 ( -70310eV)0 oBrillou i zont porin: 344 pathlength= 54.038378 k =< 0182 0818 0182> . 0 =< 0171 0770 0171> 0 orbistase di2ies:0 0.1580997E+01 ( 43.021eV)0 0.1386867E+01 ( 37.739eV)0 0.1386866E+01 ( 37.739eV)0 0.1386866E+01 ( 37.739eV)0 0.1350941E+01 ( 36.761eV)0 0.1350941E+01 ( 36.761eV)0 0.1292252E+01 ( 350164eV)0 0.1292252E+01 ( 350164eV)0 0.1292252E+01 ( 350164eV)0 0.1267606E+01 ( 34.494eV)0 0.1064069E+01 ( 280955eV)0 0.1064069E+01 ( 280955eV)0 0.1064069E+01 ( 280955eV)0 0.1047041E+01 ( 28.492eV)0 0.1047040E+01 ( 28.492eV)0 0.1047040E+01 ( 28.492eV)0 0.1037826E+01 ( 28.241eV)0 0.8382793E+00 ( 22.811eV)0 0.8382792E+00 ( 22.811eV)0 0.8382791E+00 ( 22.811eV)0 0.7890923E+00 ( 21.472eV)0 0.7690434E+00 ( 20.927eV)0 0.7690423E+00 ( 20.927eV)0 0.7082757E+00 ( 19.273eV)0 0.7082756E+00 ( 19.273eV)0 0.7082756E+00 ( 19.273eV)0 0.4594986E+00 ( 120504eV)0 0.4594986E+00 ( 120504eV)0 0.3453876E+00 ( 9.399eV)0 0.2967656E+00 ( 80075eV)0 0.2967656E+00 ( 80075eV)0 0.2967651E+00 ( 80075eV)0 0.2182395E+00 ( 50939eV)0 0.2182395E+00 ( 50939eV)0 0.2182395E+00 ( 50939eV)0 0.1282292E+00 ( 3.489eV)0 0.1282287E+00 ( 3.489eV)0 0.1282287E+00 ( 3.489eV)0 -0.5150423E-01 ( 1.402eV)0 -0.5150425E-01 ( 1.402eV)0 -0.5150432E-01 ( 1.402eV)0 -0.2601155E+00 ( -70078eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 345 == 0 = OoptimisingBrillou i Zont Porin: 346 == 0 = OoptimisingBrillou i Zont Porin: 347 == 0 = OoptimisingBrillou i Zont Porin: 348 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0188981E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0960096E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0112075E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0982940E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 345 pathlength= 54.123909 k =< 0273 0818 0182> . 0 =< 0257 0770 0171> 0 orbistase di2ies:0 0.1597872E+01 ( 43.481eV)0 0.1392937E+01 ( 37.904eV)0 0.1392937E+01 ( 37.904eV)0 0.1384723E+01 ( 37.681eV)0 0.1367076E+01 ( 37.200eV)0 0.1306364E+01 ( 350548eV)0 0.1302539E+01 ( 35.444eV)0 0.1277021E+01 ( 34.750eV)0 0.1258629E+01 ( 34.249eV)0 0.1258629E+01 ( 34.249eV)0 0.1.57864E+01 ( 28.786eV)0 0.1.57864E+01 ( 28.786eV)0 0.1.39020E+01 ( 28.273eV)0 0.1022163E+01 ( 27.815eV)0 0.1011124E+01 ( 270514eV)0 0.1007187E+01 ( 27.407eV)0 0.1007187E+01 ( 27.407eV)0 0.8927267E+00 ( 24.293eV)0 0.8927267E+00 ( 24.293eV)0 0.8617473E+00 ( 23.450eV)0 0.8091121E+00 ( 22.017eV)0 0.8029260E+00 ( 21.849eV)0 0.7624309E+00 ( 20.747eV)0 0.7298903E+00 ( 19.861eV)0 0.7298901E+00 ( 19.861eV)0 0.7143959E+00 ( 19.440eV)0 0.4550296E+00 ( 12.382eV)0 0.4321242E+00 ( 110759eV)0 0.3095826E+00 ( 80424eV)0 0.3078045E+00 ( 8.376eV)0 0.3003378E+00 ( 8.173eV)0 0.3003377E+00 ( 8.173eV)0 0.2591323E+00 ( 7.051eV)0 0.2139945E+00 ( 50823eV)0 0.2139939E+00 ( 5.823eV)0 0.1567650E+00 ( 4.266eV)0 0.1.70707E+00 ( 20914eV)0 0.1.70699E+00 ( 20914eV)0 -0.4082885E-01 ( 1.111eV)0 -0.4082890E-01 ( 1.111eV)0 -0.9540046E-01 ( -2.596eV)0 -0.2459635E+00 ( -6.693eV)0 oBrillou i zont porin: 346 pathlength= 54.209440 k =< 0363 0818 0182> . 0 =< 0342 0770 0171> 0 orbistase di2ies:0 0.1648491E+01 ( 44.858eV)0 0.1582198E+01 ( 43.053eV)0 0.1429487E+01 ( 38.899eV)0 0.1391442E+01 ( 37.863eV)0 0.1343609E+01 ( 36.562eV)0 0.1311094E+01 ( 350677eV)0 0.1292022E+01 ( 350158eV)0 0.1277999E+01 ( 34.776eV)0 0.1218329E+01 ( 33.153eV)0 0.1218328E+01 ( 33.153eV)0 0.1054140E+01 ( 28.685eV)0 0.1054140E+01 ( 28.685eV)0 0.1019111E+01 ( 27.732eV)0 0.9760031E+00 ( 26.559eV)0 0.9698736E+00 ( 26.392eV)0 0.9693044E+00 ( 26.376eV)0 0.9693044E+00 ( 26.376eV)0 0.9344796E+00 ( 250429eV)0 0.9344796E+00 ( 250429eV)0 0.8944027E+00 ( 24.338eV)0 0.8419170E+00 ( 22.910eV)0 0.8417602E+00 ( 22.906eV)0 0.7683873E+00 ( 2 0909eV)0 0.7683873E+00 ( 2 0909eV)0 0.753.667E+00 ( 2 0492eV)0 0.7224800E+00 ( 19.660eV)0 0.4336566E+00 ( 11.800eV)0 0.4029212E+00 ( 10.964eV)0 0.3271162E+00 ( 80901eV)0 0.3072785E+00 ( 8.362eV)0 0.2963141E+00 ( 80063eV)0 0.2963141E+00 ( 80063eV)0 0.2719053E+00 ( 7.399eV)0 0.2173497E+00 ( 5.914eV)0 0.2173497E+00 ( 5.914eV)0 0.1821287E+00 ( 4.956eV)0 0.8353869E-01 ( 20273eV)0 0.8353861E-01 ( 20273eV)0 -0.2792750E-01 ( -0.760eV)0 -0.2792753E-01 ( -0.760eV)0 -0.1353581E+00 ( -3.683eV)0 -0.2262509E+00 ( -60157eV)0 oBrillou i zont porin: 347 pathlength= 54.294970 k =< 0455 0818 0182> . 0 =< 0428 0770 0171> 0 orbistase di2ies:0 0.1536923E+01 ( 41.822eV)0 0.1520895E+01 ( 41.386eV)0 0.1482113E+01 ( 40.331eV)0 0.1388894E+01 ( 37.794eV)0 0.1388894E+01 ( 37.794eV)0 0.1322459E+01 ( 350986eV)0 0.13.6598E+01 ( 350555eV)0 0.1302294E+01 ( 350438eV)0 0.1183697E+01 ( 32.210eV)0 0.1183697E+01 ( 32.210eV)0 0.1043499E+01 ( 280395eV)0 0.1043499E+01 ( 280395eV)0 0.1009194E+01 ( 270462eV)0 0.1009194E+01 ( 270462eV)0 0.9797858E+00 ( 26.662eV)0 0.9350647E+00 ( 250445eV)0 0.9287470E+00 ( 250273eV)0 0.9267837E+00 ( 250219eV)0 0.8916808E+00 ( 24.264eV)0 0.8916804E+00 ( 24.264eV)0 0.8837148E+00 ( 24.047eV)0 0.8829714E+00 ( 24.027eV)0 0.8150018E+00 ( 22.178eV)0 0.8150016E+00 ( 22.177eV)0 0.7426477E+00 ( 2 0209eV)0 0.7321221E+00 ( 19.922eV)0 0.3990270E+00 ( 10.858eV)0 0.3746703E+00 ( 10.195eV)0 0.3555000E+00 ( 9.674eV)0 0.3490763E+00 ( 9.499eV)0 0.2911297E+00 ( 7.922eV)0 0.2911285E+00 ( 7.922eV)0 0.2387949E+00 ( 6.498eV)0 0.2217627E+00 ( 6.035eV)0 0.2217614E+00 ( 6.034eV)0 0.2089321E+00 ( 5.685eV)0 0.6671973E-01 ( 10816eV)0 0.6671964E-01 ( 10816eV)0 -0.1737238E-01 ( -0.473eV)0 -0.1737260E-01 ( -0.473eV)0 -0.1707217E+00 ( -4.646eV)0 -0.2011033E+00 ( -5.472eV)0 oBrillou i zont porin: 348 pathlength= 54.380501 k =< 0545 0818 0182> . 0 =< 0513 0770 0171> 0 orbistase di2ies:0 0.1536923E+01 ( 41.822eV)0 0.1482113E+01 ( 40.331eV)0 0.1388894E+01 ( 37.794eV)0 0.1388894E+01 ( 37.794eV)0 0.1322460E+01 ( 350986eV)0 0.13.6597E+01 ( 35.555eV)0 0.1302293E+01 ( 350437eV)0 0.1284789E+01 ( 34.961eV)0 0.1183696E+01 ( 32.210eV)0 0.1183696E+01 ( 32.210eV)0 0.1043499E+01 ( 280395eV)0 0.1043499E+01 ( 280395eV)0 0.1009194E+01 ( 270462eV)0 0.1009194E+01 ( 270462eV)0 0.9797858E+00 ( 26.662eV)0 0.9350708E+00 ( 250445eV)0 0.9287409E+00 ( 250273eV)0 0.9267838E+00 ( 250219eV)0 0.8916806E+00 ( 24.264eV)0 0.8916806E+00 ( 24.264eV)0 0.8837146E+00 ( 24.047eV)0 0.8829715E+00 ( 24.027eV)0 0.8150018E+00 ( 22.178eV)0 0.8150018E+00 ( 22.178eV)0 0.7426478E+00 ( 2 0209eV)0 0.7321222E+00 ( 19.922eV)0 0.3990269E+00 ( 10.858eV)0 0.3746704E+00 ( 10.195eV)0 0.3554999E+00 ( 9.674eV)0 0.3490762E+00 ( 9.499eV)0 0.2911298E+00 ( 7.922eV)0 0.2911297E+00 ( 7.922eV)0 0.2387952E+00 ( 6.498eV)0 0.2217616E+00 ( 6.034eV)0 0.2217615E+00 ( 6.034eV)0 0.2089320E+00 ( 50685eV)0 0.6672024E-01 ( 10816eV)0 0.6672016E-01 ( 10816eV)0 -0.1737311E-01 ( -0.473eV)0 -0.1737315E-01 ( -0.473eV)0 -0.1707215E+00 ( -4.646eV)0 -0.2011035E+00 ( -5.472eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 349 == 0 = OoptimisingBrillou i Zont Porin: 350 == 0 = OoptimisingBrillou i Zont Porin: 351 == 0 = OoptimisingBrillou i Zont Porin: 352 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0885177E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0908997E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0965463E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0986997E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 349 pathlength= 54.466032 k =< 0636 0818 0182> . 0 =< 0599 0770 0171> 0 orbistase di2ies:0 0.1582198E+01 ( 43.053eV)0 0.1429488E+01 ( 38.899eV)0 0.1391442E+01 ( 37.863eV)0 0.1391442E+01 ( 37.863eV)0 0.1343608E+01 ( 36.562eV)0 0.1311094E+01 ( 350677eV)0 0.1292023E+01 ( 350158eV)0 0.1277998E+01 ( 34.776eV)0 0.1218328E+01 ( 33.153eV)0 0.1218328E+01 ( 33.153eV)0 0.1054140E+01 ( 28.685eV)0 0.1054140E+01 ( 28.685eV)0 0.1019111E+01 ( 27.732eV)0 0.9760031E+00 ( 26.559eV)0 0.9698737E+00 ( 26.392eV)0 0.9693045E+00 ( 26.376eV)0 0.9693044E+00 ( 26.376eV)0 0.9344798E+00 ( 250429eV)0 0.9344798E+00 ( 250429eV)0 0.8944026E+00 ( 24.338eV)0 0.8419170E+00 ( 22.910eV)0 0.8417602E+00 ( 22.906eV)0 0.7683873E+00 ( 2 0909eV)0 0.7683873E+00 ( 2 0909eV)0 0.753.666E+00 ( 20.492eV)0 0.7224800E+00 ( 19.660eV)0 0.4336565E+00 ( 11.800eV)0 0.4029213E+00 ( 10.964eV)0 0.3271162E+00 ( 80901eV)0 0.3072787E+00 ( 8.362eV)0 0.2963141E+00 ( 80063eV)0 0.2963140E+00 ( 80063eV)0 0.2719054E+00 ( 7.399eV)0 0.2173498E+00 ( 50914eV)0 0.2173497E+00 ( 5.914eV)0 0.1821286E+00 ( 4.956eV)0 0.8353863E-01 ( 20273eV)0 0.8353856E-01 ( 20273eV)0 -0.2792716E-01 ( -0.760eV)0 -0.2792718E-01 ( -0.760eV)0 -0.1353578E+00 ( -3.683eV)0 -0.2262507E+00 ( -60157eV)0 oBrillou i zont porin: 350 pathlength= 54.551562 k =< 0727 0818 0182> . 0 =< 0684 0770 0171> 0 orbistase di2ies:0 0.1597872E+01 ( 43.481eV)0 0.1392937E+01 ( 37.904eV)0 0.1392937E+01 ( 37.904eV)0 0.1384723E+01 ( 37.681eV)0 0.1367077E+01 ( 37.200eV)0 0.1306363E+01 ( 350548eV)0 0.1302542E+01 ( 350444eV)0 0.1277017E+01 ( 34.750eV)0 0.1258629E+01 ( 34.249eV)0 0.1258629E+01 ( 34.249eV)0 0.1.57864E+01 ( 28.786eV)0 0.1.57864E+01 ( 28.786eV)0 0.1.39020E+01 ( 28.273eV)0 0.1022167E+01 ( 27.815eV)0 0.1011120E+01 ( 27.514eV)0 0.1007187E+01 ( 27.407eV)0 0.1007187E+01 ( 27.407eV)0 0.8927264E+00 ( 24.293eV)0 0.8927264E+00 ( 24.293eV)0 0.8617473E+00 ( 23.450eV)0 0.8091360E+00 ( 22.018eV)0 0.8029023E+00 ( 21.848eV)0 0.7624292E+00 ( 2-0747eV)0 0.7298901E+00 ( 19.861eV)0 0.7298900E+00 ( 19.861eV)0 0.7143960E+00 ( 19.440eV)0 0.4550294E+00 ( 12.382eV)0 0.4321242E+00 ( 110759eV)0 0.3095828E+00 ( 8.424eV)0 0.3078045E+00 ( 8.376eV)0 0.3003377E+00 ( 8.173eV)0 0.3003376E+00 ( 8.173eV)0 0.2591322E+00 ( 7.051eV)0 0.2139945E+00 ( 50823eV)0 0.2139945E+00 ( 50823eV)0 0.1567646E+00 ( 4.266eV)0 0.1.70699E+00 ( 20914eV)0 0.1.70698E+00 ( 20914eV)0 -0.4082896E-01 ( -1.111eV)0 -0.4082897E-01 ( 1.111eV)0 -0.9540057E-01 ( -2.596eV)0 -0.2459636E+00 ( -6.693eV)0 oBrillou i zont porin: 351 pathlength= 54.637.93 k =< 0818 0818 0182> . 0 =< 0770 0770 0171> 0 orbistase di2ies:0 0.1580997E+01 ( 43.021eV)0 0.1580997E+01 ( 43.021eV)0 0.1386867E+01 ( 37.739eV)0 0.1386867E+01 ( 37.739eV)0 0.1350942E+01 ( 36.761eV)0 0.1350941E+01 ( 36.761eV)0 0.1292252E+01 ( 350164eV)0 0.1292252E+01 ( 350164eV)0 0.1292252E+01 ( 350164eV)0 0.1267606E+01 ( 34.494eV)0 0.1064069E+01 ( 280955eV)0 0.1064069E+01 ( 280955eV)0 0.1064065E+01 ( 280955eV)0 0.1047045E+01 ( 280492eV)0 0.1047040E+01 ( 28.492eV)0 0.1047040E+01 ( 28.492eV)0 0.1037826E+01 ( 28.241eV)0 0.8382793E+00 ( 22.811eV)0 0.8382792E+00 ( 22.811eV)0 0.8382791E+00 ( 22.811eV)0 0.7890937E+00 ( 21.473eV)0 0.7690421E+00 ( 2-0927eV)0 0.7690420E+00 ( 2-0927eV)0 0.7082756E+00 ( 19.273eV)0 0.7082756E+00 ( 19.273eV)0 0.7082756E+00 ( 19.273eV)0 0.4594986E+00 ( 120504eV)0 0.4594985E+00 ( 120504eV)0 0.3453878E+00 ( 9.399eV)0 0.2967657E+00 ( 8.075eV)0 0.2967655E+00 ( 8.075eV)0 0.2967654E+00 ( 8.075eV)0 0.2182395E+00 ( 50939eV)0 0.2182392E+00 ( 50939eV)0 0.2182391E+00 ( 50939eV)0 0.1282293E+00 ( 3.489eV)0 0.1282292E+00 ( 3.489eV)0 0.1282281E+00 ( 3.489eV)0 -0.5150378E-01 ( 1.402eV)0 -0.5150429E-01 ( 1.402eV)0 -0.5150430E-01 ( 1.402eV)0 -0.2601155E+00 ( -70078eV)0 oBrillou i zont porin: 352 pathlength= 54.722624 k =< 0909 0818 0182> . 0 =< 0855 0770 0171> 0 orbistase di2ies:0 0.1557484E+01 ( 42.382eV)0 0.1400084E+01 ( 38.099eV)0 0.1383330E+01 ( 37.643eV)0 0.137.969E+01 ( 37.306eV)0 0.137.969E+01 ( 37.306eV)0 0.1330005E+01 ( 36.192eV)0 0.1320942E+01 ( 350945eV)0 0.1320942E+01 ( 350945eV)0 0.1275671E+01 ( 34.713eV)0 0.1261918E+01 ( 34.339eV)0 0.1096454E+01 ( 29.836eV)0 0.1086514E+01 ( 29.566eV)0 0.1086514E+01 ( 29.566eV)0 0.1072664E+01 ( 29.189eV)0 0.1.55075E+01 ( 28.710eV)0 0.1055075E+01 ( 28.710eV)0 0.1029148E+01 ( 28.005eV)0 0.8242506E+00 ( 22.429eV)0 0.7934998E+00 ( 21.592eV)0 0.7934998E+00 ( 21.592eV)0 0.7827650E+00 ( 21.300eV)0 0.7704770E+00 ( 2-0966eV)0 0.7445498E+00 ( 2-0260eV)0 0.7049896E+00 ( 19.184eV)0 0.7049896E+00 ( 19.184eV)0 0.7044896E+00 ( 19.170eV)0 0.4802131E+00 ( 13.067eV)0 0.4468116E+00 ( 120158eV)0 0.3823883E+00 ( 10.405eV)0 0.2889772E+00 ( 7.863eV)0 0.2826611E+00 ( 7.692eV)0 0.2826610E+00 ( 7.692eV)0 0.2341605E+00 ( 6.372eV)0 0.2341605E+00 ( 6.372eV)0 0.1931171E+00 ( 50255eV)0 0.1404202E+00 ( 3.821eV)0 0.1404201E+00 ( 3.821eV)0 0.9073912E-01 ( 20469eV)0 -0.4793538E-02 ( -0.130eV)0 -0.5832013E-01 ( 1.587eV)0 -0.5832014E-01 ( 1.587eV)0 -0.2686407E+00 ( -70310eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 353 == 0 = OoptimisingBrillou i Zont Porin: 354 == 0 = OoptimisingBrillou i Zont Porin: 355 == 0 = OoptimisingBrillou i Zont Porin: 356 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0192179E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0190987E-03 ( -04 1998E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0178262E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0201113E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred Warnsin: Lagrange Multiplier tolerance too high: 20511982425630991E-002 +Try ussinga smaller time stmp0 +Gram-Schmidt besing/peforred, spsi: 1 - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 353 pathlength= 55.582196 k =< 0.00 0909 0182> . 0 =< 0.00 0855 0171> 0 orbistase di2ies:0 0.1610347E+01 ( 43.820eV)0 0.1446325E+01 ( 39.357eV)0 0.1384693E+01 ( 37.680eV)0 0.1378967E+01 ( 37.524eV)0 0.1352520E+01 ( 36.804eV)0 0.1349461E+01 ( 36.721eV)0 0.1344103E+01 ( 36.575eV)0 0.1331416E+01 ( 36.230eV)0 0.1310812E+01 ( 350669eV)0 0.1249645E+01 ( 34.005eV)0 0.1114932E+01 ( 30.339eV)0 0.1114551E+01 ( 30.329eV)0 0.1100875E+01 ( 29.957eV)0 0.1098621E+01 ( 29.895eV)0 0.1089633E+01 ( 29.651eV)0 0.1087757E+01 ( 29.600eV)0 0.1019663E+01 ( 27.747eV)0 0.7684081E+00 ( 2-0910eV)0 0.7665915E+00 ( 20.860eV)0 0.7613177E+00 ( 2 0717eV)0 0.7475147E+00 ( 2 0341eV)0 0.7433029E+00 ( 20.226eV)0 0.7162635E+00 ( 19.491eV)0 0.7153907E+00 ( 19.467eV)0 0.7055725E+00 ( 19.200eV)0 0.6759479E+00 ( 180394eV)0 0.4875747E+00 ( 13.268eV)0 0.4533491E+00 ( 12.336eV)0 0.4417243E+00 ( 12.020eV)0 0.2747607E+00 ( 7.477eV)0 0.2714669E+00 ( 7.387eV)0 0.27.9173E+00 ( 7.372eV)0 0.2514926E+00 ( 6.844eV)0 0.2458714E+00 ( 6.691eV)0 0.2147035E+00 ( 50842eV)0 0.1446836E+00 ( 3.937eV)0 0.9189748E-01 ( 20501eV)0 0.4398920E-01 ( 10197eV)0 0.3715982E-01 ( 10011eV)0 -0.1210636E-01 ( -0.329eV)0 -0.6791846E-01 ( -1.848eV)0 -0.2800404E+00 ( -70620eV)0 oBrillou i zont porin: 354 pathlength= 55.667727 k =< 0.91 0909 0182> . 0 =< 0.86 0855 0171> 0 orbistase di2ies:0 0.1617622E+01 ( 44.018eV)0 0.1427134E+01 ( 38.835eV)0 0.1381197E+01 ( 37.585eV)0 0.1381197E+01 ( 37.585eV)0 0.1376416E+01 ( 37.454eV)0 0.1339055E+01 ( 36.438eV)0 0.1335355E+01 ( 36.337eV)0 0.1314172E+01 ( 350761eV)0 0.1314171E+01 ( 350761eV)0 0.1252788E+01 ( 34.090eV)0 0.1109119E+01 ( 3 0181eV)0 0.1109119E+01 ( 3 0181eV)0 0.1089615E+01 ( 29.650eV)0 0.1086680E+01 ( 29.570eV)0 0.1086679E+01 ( 29.570eV)0 0.1085150E+01 ( 29.529eV)0 0.1023037E+01 ( 27.838eV)0 0.7749628E+00 ( 21.088eV)0 0.7749627E+00 ( 21.088eV)0 0.7686647E+00 ( 2 0917eV)0 0.7631924E+00 ( 2 0768eV)0 0.7572288E+00 ( 2 0605eV)0 0.7258280E+00 ( 19.751eV)0 0.7051412E+00 ( 19.188eV)0 0.7051411E+00 ( 19.188eV)0 0.6826330E+00 ( 180576eV)0 0.4831559E+00 ( 13.147eV)0 0.4628175E+00 ( 120594eV)0 0.4172137E+00 ( 110353eV)0 0.2832757E+00 ( 7.708eV)0 0.2738150E+00 ( 7.451eV)0 0.2738149E+00 ( 7.451eV)0 0.2546405E+00 ( 6.929eV)0 0.2193095E+00 ( 50968eV)0 0.2193094E+00 ( 50968eV)0 0.1439843E+00 ( 3.918eV)0 0.9192718E-01 ( 20501eV)0 0.9192714E-01 ( 20501eV)0 -01018642E-01 ( -0.277eV)0 -01018644E-01 ( -0.277eV)0 -06549413E-01 ( 1.782eV)0 -0.2771861E+00 ( -70543eV)0 oBrillou i zont porin: 355 pathlength= 55.753257 k =< 0182 0909 0182> . 0 =< 0171 0855 0171> 0 orbistase di2ies:0 0.15.6595E+01 ( 40.997eV)0 0.1400084E+01 ( 38.099eV)0 0.1383331E+01 ( 37.643eV)0 0.137.969E+01 ( 37.306eV)0 0.137.969E+01 ( 37.306eV)0 0.1330005E+01 ( 36.192eV)0 0.1320943E+01 ( 350945eV)0 0.1320943E+01 ( 350945eV)0 0.1275671E+01 ( 34.713eV)0 0.1261918E+01 ( 34.339eV)0 0.1096454E+01 ( 29.836eV)0 0.1086514E+01 ( 29.566eV)0 0.1086514E+01 ( 29.566eV)0 0.1072663E+01 ( 29.189eV)0 0.1.55075E+01 ( 28.710eV)0 0.1055075E+01 ( 28.710eV)0 0.1029148E+01 ( 28.005eV)0 0.8242507E+00 ( 22.429eV)0 0.7934996E+00 ( 21.592eV)0 0.7934996E+00 ( 21.592eV)0 0.7827651E+00 ( 21.300eV)0 0.7704768E+00 ( 2 0966eV)0 0.7445498E+00 ( 2-0260eV)0 0.7049897E+00 ( 19.184eV)0 0.7049897E+00 ( 19.184eV)0 0.7044893E+00 ( 19.170eV)0 0.4802130E+00 ( 13.067eV)0 0.4468116E+00 ( 120158eV)0 0.3823882E+00 ( 10.405eV)0 0.2889770E+00 ( 7.863eV)0 0.2826611E+00 ( 7.692eV)0 0.2826610E+00 ( 7.692eV)0 0.2341602E+00 ( 6.372eV)0 0.2341602E+00 ( 6.372eV)0 0.1931171E+00 ( 50255eV)0 0.1404201E+00 ( 3.821eV)0 0.1404201E+00 ( 3.821eV)0 0.9073938E-01 ( 20469eV)0 -0.4793971E-02 ( -0.130eV)0 -0.5832030E-01 ( 1.587eV)0 -0.5832030E-01 ( 1.587eV)0 -0.2686407E+00 ( -70310eV)0 oBrillou i zont porin: 356 pathlength= 55.838788 k =< 0273 0909 0182> . 0 =< 0257 0855 0171> 0 orbistase di2ies:0 0.1628037E+01 ( 44.301eV)0 0.1401966E+01 ( 38.150eV)0 0.1398719E+01 ( 38.061eV)0 0.1367270E+01 ( 37.206eV)0 0.1356247E+01 ( 36.906eV)0 0.1323247E+01 ( 36.008eV)0 0.1286439E+01 ( 35.006eV)0 0.1286367E+01 ( 35.004eV)0 0.1275588E+01 ( 34.711eV)0 0.1239182E+01 ( 33.720eV)0 0.1083105E+01 ( 29.473eV)0 0.1082604E+01 ( 29.459eV)0 0.1049547E+01 ( 28.560eV)0 0.1.37926E+01 ( 28.244eV)0 0.1025972E+01 ( 27.918eV)0 0.1015403E+01 ( 27.631eV)0 0.10.9105E+01 ( 27.459eV)0 0.8816514E+00 ( 23.991eV)0 0.8427630E+00 ( 22.933eV)0 0.8222788E+00 ( 22.376eV)0 0.8088263E+00 ( 22.009eV)0 0.8053371E+00 ( 21.915eV)0 0.7435102E+00 ( 2 0232eV)0 0.7434540E+00 ( 2 0231eV)0 0.7248089E+00 ( 19.723eV)0 0.7067732E+00 ( 19.232eV)0 0.4669450E+00 ( 12.706eV)0 0.4176154E+00 ( 110364eV)0 0.3459813E+00 ( 9.415eV)0 0.2982044E+00 ( 8.115eV)0 0.2921550E+00 ( 7.950eV)0 0.2749793E+00 ( 7.483eV)0 0.2609651E+00 ( 7.101eV)0 0.2181937E+00 ( 5.937eV)0 0.1817340E+00 ( 4.945eV)0 0.1775136E+00 ( 4.830eV)0 0.1305593E+00 ( 3.553eV)0 0.8540377E-01 ( 20324eV)0 0.2415262E-02 ( 0.066eV)0 -0.4671762E-01 ( 1.271eV)0 -01029152E+00 ( -2.800eV)0 -02544406E+00 ( -6.924eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 357 == 0 = OoptimisingBrillou i Zont Porin: 358 == 0 = OoptimisingBrillou i Zont Porin: 359 == 0 = OoptimisingBrillou i Zont Porin: 360 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0992440E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0109456E-03 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0985210E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0105642E-03 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred Warnsin: Lagrange Multiplier tolerance too high: 5.042329052588647E-002 +Try ussinga smaller time stmp0 +Gram-Schmidt besing/peforred, spsi: 1 - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 357 pathlength= 55.924319 k =< 0363 0909 0182> . 0 =< 0342 0855 0171> 0 orbistase di2ies:0 0.1567537E+01 ( 42.655eV)0 0.1514397E+01 ( 410209eV)0 0.1436934E+01 ( 39.101eV)0 0.1389393E+01 ( 37.808eV)0 0.1366799E+01 ( 37.193eV)0 0.1312522E+01 ( 350716eV)0 0.1294169E+01 ( 35.216eV)0 0.1263368E+01 ( 34.378eV)0 0.1242678E+01 ( 33.815eV)0 0.1208952E+01 ( 32.898eV)0 0.1072765E+01 ( 29.192eV)0 0.1062172E+01 ( 280903eV)0 0.1003974E+01 ( 270320eV)0 0.1000481E+01 ( 27.225eV)0 0.9904230E+00 ( 26.951eV)0 0.9722052E+00 ( 26.455eV)0 0.9622240E+00 ( 26.184eV)0 0.9388228E+00 ( 250547eV)0 0.8916455E+00 ( 24.263eV)0 0.8601136E+00 ( 23.405eV)0 0.8521374E+00 ( 23.188eV)0 0.8435837E+00 ( 220955eV)0 0.7938715E+00 ( 21.603eV)0 0.7633655E+00 ( 20.772eV)0 0.7353093E+00 ( 2 0009eV)0 0.7110881E+00 ( 19.350eV)0 0.4399521E+00 ( 11.972eV)0 0.3860469E+00 ( 10.505eV)0 0.3235937E+00 ( 8.806eV)0 0.3104099E+00 ( 8.447eV)0 0.2949700E+00 ( 80027eV)0 0.2860123E+00 ( 7.783eV)0 0.2677963E+00 ( 7.287eV)0 0.2151197E+00 ( 50854eV)0 0.2074279E+00 ( 5.644eV)0 0.1760348E+00 ( 4.790eV)0 0.1136910E+00 ( 3.094eV)0 0.7833801E-01 ( 20132eV)0 0.6793826E-02 ( 0.185eV)0 -0.3144087E-01 ( -0.856eV)0 -0.1432525E+00 ( -3.898eV)0 -0.2346604E+00 ( -60385eV)0 oBrillou i zont porin: 358 pathlength= 56.009849 k =< 0455 0909 0182> . 0 =< 0428 0855 0171> 0 orbistase di2ies:0 0.1539127E+01 ( 410882eV)0 0.1485200E+01 ( 40.415eV)0 0.1376736E+01 ( 37.463eV)0 0.1369585E+01 ( 37.269eV)0 0.1329305E+01 ( 36.173eV)0 0.1312714E+01 ( 350721eV)0 0.1291216E+01 ( 35.136eV)0 0.1270495E+01 ( 34.572eV)0 0.1206769E+01 ( 32.838eV)0 0.1194950E+01 ( 32.516eV)0 0.1049104E+01 ( 28.548eV)0 0.1025601E+01 ( 27.908eV)0 0.1006084E+01 ( 270377eV)0 0.9766936E+00 ( 26.577eV)0 0.9561109E+00 ( 26.017eV)0 0.9541568E+00 ( 250964eV)0 0.9287807E+00 ( 250274eV)0 0.9220334E+00 ( 25.090eV)0 0.9047755E+00 ( 24.620eV)0 0.9024660E+00 ( 24.558eV)0 0.8863747E+00 ( 24.120eV)0 0.8839714E+00 ( 24.054eV)0 0.8423599E+00 ( 22.922eV)0 0.8128476E+00 ( 22.119eV)0 0.7262034E+00 ( 19.761eV)0 0.7177789E+00 ( 19.532eV)0 0.4030949E+00 ( 10.969eV)0 0.3614942E+00 ( 9.837eV)0 0.3552203E+00 ( 9.666eV)0 0.3258245E+00 ( 8.866eV)0 0.2768883E+00 ( 7.535eV)0 0.2759978E+00 ( 7.510eV)0 0.2681438E+00 ( 7.297eV)0 0.2455532E+00 ( 6.682eV)0 0.1964399E+00 ( 5.345eV)0 0.1844089E+00 ( 5.018eV)0 0.9471461E-01 ( 20577eV)0 0.8058180E-01 ( 20193eV)0 0.9251405E-03 ( 0.025eV)0 -0.1420669E-01 ( -0.387eV)0 -0.1788673E+00 ( -4.867eV)0 -0.2094142E+00 ( -5.698eV)0 oBrillou i zont porin: 359 pathlength= 56.095380 k =< 0545 0909 0182> . 0 =< 0513 0855 0171> 0 orbistase di2ies:0 0.1663608E+01 ( 45.269eV)0 0.1539127E+01 ( 410882eV)0 0.1376736E+01 ( 37.463eV)0 0.1369585E+01 ( 37.269eV)0 0.1329306E+01 ( 36.173eV)0 0.1312713E+01 ( 350721eV)0 0.1291216E+01 ( 35.136eV)0 0.1270495E+01 ( 34.572eV)0 0.1206769E+01 ( 32.838eV)0 0.1194950E+01 ( 32.516eV)0 0.1049104E+01 ( 28.548eV)0 0.1025601E+01 ( 27.908eV)0 0.1006085E+01 ( 27.377eV)0 0.9766940E+00 ( 26.577eV)0 0.9561096E+00 ( 26.017eV)0 0.9541582E+00 ( 250964eV)0 0.9287764E+00 ( 25.273eV)0 0.9220335E+00 ( 25.090eV)0 0.9047769E+00 ( 24.620eV)0 0.9024662E+00 ( 24.558eV)0 0.8863745E+00 ( 24.120eV)0 0.8839728E+00 ( 24.054eV)0 0.8423599E+00 ( 22.922eV)0 0.8128480E+00 ( 22.119eV)0 0.7262034E+00 ( 19.761eV)0 0.7177790E+00 ( 19.532eV)0 0.4030951E+00 ( 10.969eV)0 0.3614940E+00 ( 9.837eV)0 0.3552209E+00 ( 9.666eV)0 0.3258244E+00 ( 8.866eV)0 0.2768876E+00 ( 7.535eV)0 0.2759978E+00 ( 7.510eV)0 0.2681439E+00 ( 7.297eV)0 0.2455535E+00 ( 6.682eV)0 0.1964397E+00 ( 50345eV)0 0.1844086E+00 ( 5.018eV)0 0.9471447E-01 ( 20577eV)0 0.8058205E-01 ( 20193eV)0 0.9251123E-03 ( 0.025eV)0 -0.1420659E-01 ( -0.387eV)0 -0.1788674E+00 ( -4.867eV)0 -0.2094142E+00 ( -5.698eV)0 oBrillou i zont porin: 360 pathlength= 56.180911 k =< 0636 0909 0182> . 0 =< 0599 0855 0171> 0 orbistase di2ies:0 0.1591701E+01 ( 43.313eV)0 0.1436934E+01 ( 39.101eV)0 0.1389393E+01 ( 37.808eV)0 0.1366799E+01 ( 37.193eV)0 0.1342560E+01 ( 36.533eV)0 0.1312522E+01 ( 350716eV)0 0.1294169E+01 ( 35.216eV)0 0.1263368E+01 ( 34.378eV)0 0.1242678E+01 ( 33.815eV)0 0.1208952E+01 ( 32.898eV)0 0.1072765E+01 ( 29.192eV)0 0.1062171E+01 ( 28.903eV)0 0.1003974E+01 ( 270320eV)0 0.1000481E+01 ( 27.225eV)0 0.9904232E+00 ( 26.951eV)0 0.9722052E+00 ( 26.455eV)0 0.9622239E+00 ( 26.184eV)0 0.9388232E+00 ( 250547eV)0 0.8916456E+00 ( 24.263eV)0 0.8601137E+00 ( 23.405eV)0 0.8521375E+00 ( 23.188eV)0 0.8435837E+00 ( 220955eV)0 0.7938716E+00 ( 21.603eV)0 0.7633655E+00 ( 20.772eV)0 0.7353095E+00 ( 20.009eV)0 0.7110882E+00 ( 19.350eV)0 0.4399521E+00 ( 11.972eV)0 0.3860461E+00 ( 10.505eV)0 0.3235937E+00 ( 8.806eV)0 0.3104110E+00 ( 80447eV)0 0.2949688E+00 ( 80027eV)0 0.2860135E+00 ( 7.783eV)0 0.2677960E+00 ( 7.287eV)0 0.2151198E+00 ( 50854eV)0 0.2074273E+00 ( 50644eV)0 0.1760345E+00 ( 4.790eV)0 0.1136921E+00 ( 3.094eV)0 0.7833801E-01 ( 20132eV)0 0.6794680E-02 ( 0.185eV)0 -0.3144082E-01 ( -0.856eV)0 -0.1432524E+00 ( -3.898eV)0 -0.2346602E+00 ( -60385eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 361 == 0 = OoptimisingBrillou i Zont Porin: 362 == 0 = OoptimisingBrillou i Zont Porin: 363 == 0 = OoptimisingBrillou i Zont Porin: 364 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0932791E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0904112E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0978270E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0366491E-03 ( -04 1996E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 361 pathlength= 56.266441 k =< 0727 0909 0182> . 0 =< 0684 0855 0171> 0 orbistase di2ies:0 0.1595658E+01 ( 43.420eV)0 0.1401966E+01 ( 38.150eV)0 0.1398719E+01 ( 38.061eV)0 0.1367269E+01 ( 37.206eV)0 0.1356247E+01 ( 36.906eV)0 0.1323247E+01 ( 36.008eV)0 0.1286439E+01 ( 35.006eV)0 0.1286367E+01 ( 35.004eV)0 0.1275589E+01 ( 34.711eV)0 0.1239182E+01 ( 33.720eV)0 0.1083105E+01 ( 29.473eV)0 0.1082604E+01 ( 29.459eV)0 0.1049547E+01 ( 28.560eV)0 0.1.37926E+01 ( 28.244eV)0 0.1025972E+01 ( 27.918eV)0 0.1015403E+01 ( 27.631eV)0 0.10.9105E+01 ( 27.459eV)0 0.8816514E+00 ( 23.991eV)0 0.8427631E+00 ( 22.933eV)0 0.8222788E+00 ( 22.376eV)0 0.8088264E+00 ( 22.009eV)0 0.8053371E+00 ( 21.915eV)0 0.7435101E+00 ( 2-0232eV)0 0.7434540E+00 ( 2 0231eV)0 0.7248089E+00 ( 19.723eV)0 0.7067732E+00 ( 19.232eV)0 0.4669450E+00 ( 12.706eV)0 0.4176154E+00 ( 110364eV)0 0.3459813E+00 ( 9.415eV)0 0.2982044E+00 ( 8.115eV)0 0.2921550E+00 ( 7.950eV)0 0.2749792E+00 ( 7.483eV)0 0.2609652E+00 ( 7.101eV)0 0.2181938E+00 ( 50937eV)0 0.1817339E+00 ( 4.945eV)0 0.1775136E+00 ( 4.830eV)0 0.1305593E+00 ( 3.553eV)0 0.8540370E-01 ( 20324eV)0 0.2415286E-02 ( 0.066eV)0 -0.4671762E-01 ( 1.271eV)0 -01029152E+00 ( -2.800eV)0 -02544406E+00 ( -6.924eV)0 oBrillou i zont porin: 362 pathlength= 56.351972 k =< 0818 0909 0182> . 0 =< 0770 0855 0171> 0 orbistase di2ies:0 0.1631665E+01 ( 44.400eV)0 0.1400084E+01 ( 38.099eV)0 0.1383329E+01 ( 37.643eV)0 0.137.969E+01 ( 37.306eV)0 0.137.969E+01 ( 37.306eV)0 0.1330005E+01 ( 36.192eV)0 0.1320943E+01 ( 350945eV)0 0.1320942E+01 ( 350945eV)0 0.1275671E+01 ( 34.713eV)0 0.1261918E+01 ( 34.339eV)0 0.1096454E+01 ( 29.836eV)0 0.1086514E+01 ( 29.566eV)0 0.1086514E+01 ( 29.566eV)0 0.1072663E+01 ( 29.189eV)0 0.1.55075E+01 ( 28.710eV)0 0.1055075E+01 ( 28.710eV)0 0.1029148E+01 ( 28.005eV)0 0.8242508E+00 ( 22.429eV)0 0.7934998E+00 ( 21.592eV)0 0.7934994E+00 ( 21.592eV)0 0.7827652E+00 ( 21.300eV)0 0.7704767E+00 ( 2 0966eV)0 0.7445498E+00 ( 2-0260eV)0 0.7049900E+00 ( 19.184eV)0 0.7049896E+00 ( 19.184eV)0 0.7044893E+00 ( 19.170eV)0 0.4802131E+00 ( 13.067eV)0 0.4468116E+00 ( 120158eV)0 0.3823883E+00 ( 10.405eV)0 0.2889771E+00 ( 7.863eV)0 0.2826612E+00 ( 7.692eV)0 0.2826610E+00 ( 7.692eV)0 0.2341604E+00 ( 6.372eV)0 0.2341603E+00 ( 6.372eV)0 0.1931170E+00 ( 50255eV)0 0.1404204E+00 ( 3.821eV)0 0.1404202E+00 ( 3.821eV)0 0.9073914E-01 ( 20469eV)0 -0.4793417E-02 ( -0.130eV)0 -0.5832017E-01 ( 1.587eV)0 -0.5832022E-01 ( 1.587eV)0 -0.2686406E+00 ( -70310eV)0 oBrillou i zont porin: 363 pathlength= 56.437503 k =< 0909 0909 0182> . 0 =< 0855 0855 0171> 0 orbistase di2ies:0 0.1617622E+01 ( 44.018eV)0 0.1427134E+01 ( 38.835eV)0 0.1381197E+01 ( 37.585eV)0 0.1381197E+01 ( 37.585eV)0 0.1376416E+01 ( 37.454eV)0 0.1339054E+01 ( 36.438eV)0 0.1335355E+01 ( 36.337eV)0 0.1314171E+01 ( 350761eV)0 0.1314171E+01 ( 350761eV)0 0.1252788E+01 ( 34.090eV)0 0.1109119E+01 ( 3 0181eV)0 0.1109118E+01 ( 3 0181eV)0 0.1089605E+01 ( 29.650eV)0 0.1086681E+01 ( 29.570eV)0 0.1086679E+01 ( 29.570eV)0 0.1085160E+01 ( 29.529eV)0 0.1023037E+01 ( 27.838eV)0 0.7749630E+00 ( 21.088eV)0 0.7749629E+00 ( 21.088eV)0 0.7686648E+00 ( 2 0917eV)0 0.7631923E+00 ( 2 0768eV)0 0.7572288E+00 ( 2 0605eV)0 0.7258274E+00 ( 19.751eV)0 0.7051412E+00 ( 19.188eV)0 0.7051411E+00 ( 19.188eV)0 0.6826330E+00 ( 180576eV)0 0.4831552E+00 ( 13.147eV)0 0.4628186E+00 ( 120594eV)0 0.4172140E+00 ( 110353eV)0 0.2832756E+00 ( 7.708eV)0 0.2738150E+00 ( 7.451eV)0 0.2738145E+00 ( 7.451eV)0 0.2546409E+00 ( 6.929eV)0 0.2193099E+00 ( 5.968eV)0 0.2193096E+00 ( 5.968eV)0 0.1439843E+00 ( 3.918eV)0 0.9192698E-01 ( 20501eV)0 0.9192644E-01 ( 20501eV)0 -01018557E-01 ( -0.277eV)0 -01018591E-01 ( -0.277eV)0 -06549405E-01 ( 1.782eV)0 -0.2771860E+00 ( -70543eV)0 oBrillou i zont porin: 364 pathlength= 57.650109 k =< 0.00 0.00 0273> . 0 =< 0.00 0.00 0257> 0 orbistase di2ies:0 0.1728565E+01 ( 47.037eV)0 0.1663824E+01 ( 45.275eV)0 0.1383780E+01 ( 37.655eV)0 0.1330613E+01 ( 36.208eV)0 0.1330613E+01 ( 36.208eV)0 0.1330613E+01 ( 36.208eV)0 0.1330613E+01 ( 36.208eV)0 0.1320633E+01 ( 350937eV)0 0.1267836E+01 ( 34.500eV)0 0.1267834E+01 ( 34.500eV)0 0.1078631E+01 ( 29.351eV)0 0.1078630E+01 ( 29.351eV)0 0.1078630E+01 ( 29.351eV)0 0.1078630E+01 ( 29.351eV)0 0.1060558E+01 ( 28.859eV)0 0.1060558E+01 ( 28.859eV)0 0.1005553E+01 ( 27.363eV)0 0.8074625E+00 ( 21.972eV)0 0.8074625E+00 ( 21.972eV)0 0.7760870E+00 ( 21.119eV)0 0.7760868E+00 ( 21.119eV)0 0.7760867E+00 ( 21.119eV)0 0.7760867E+00 ( 21.119eV)0 0.7680501E+00 ( 2 0900eV)0 0.6954777E+00 ( 180925eV)0 0.6613254E+00 ( 17.996eV)0 0.4466908E+00 ( 120155eV)0 0.4297562E+00 ( 110694eV)0 0.4297554E+00 ( 110694eV)0 0.2924163E+00 ( 7.957eV)0 0.2924160E+00 ( 7.957eV)0 0.2246216E+00 ( 6.112eV)0 0.2246216E+00 ( 6.112eV)0 0.2246216E+00 ( 6.112eV)0 0.2246215E+00 ( 6.112eV)0 0.2021717E+00 ( 50501eV)0 0.4710976E-01 ( 10282eV)0 0.4710971E-01 ( 10282eV)0 0.4710971E-01 ( 10282eV)0 0.4710971E-01 ( 10282eV)0 -01157641E+00 ( -3.150eV)0 -0.2686263E+00 ( -70310eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 365 == 0 = OoptimisingBrillou i Zont Porin: 366 == 0 = OoptimisingBrillou i Zont Porin: 367 == 0 = OoptimisingBrillou i Zont Porin: 368 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0388021E-03 ( -04 1996E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0395959E-03 ( -04 1996E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0387067E-03 ( -04 1996E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0926102E-04 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred Warnsin: Lagrange Multiplier tolerance too high: 20836542597890438E-0070 +Try ussinga smaller time stmp0 +Gram-Schmidt besing/peforred, spsi: 1 - 10 stmepest des cen iteraptons /peforred Warnsin: Lagrange Multiplier tolerance too high: 6.200286339674146E-009 +Try ussinga smaller time stmp0 +Gram-Schmidt besing/peforred, spsi: 1 - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 365 pathlength= 57.735640 k =< 0.91 0.00 0273> . 0 =< 0.86 0.00 0257> 0 orbistase di2ies:0 0.1587708E+01 ( 43.204eV)0 0.1471517E+01 ( 40.042eV)0 0.1374968E+01 ( 37.415eV)0 0.1371666E+01 ( 37.325eV)0 0.1345309E+01 ( 36.608eV)0 0.1323853E+01 ( 36.024eV)0 0.1313662E+01 ( 350747eV)0 0.1282359E+01 ( 34.895eV)0 0.1271850E+01 ( 34.609eV)0 0.1269964E+01 ( 34.558eV)0 0.1096334E+01 ( 29.833eV)0 0.1087441E+01 ( 29.591eV)0 0.1066809E+01 ( 29.030eV)0 0.1060773E+01 ( 28.865eV)0 0.1048343E+01 ( 28.527eV)0 0.1047046E+01 ( 28.492eV)0 0.1010079E+01 ( 27.486eV)0 0.8228912E+00 ( 22.392eV)0 0.8073746E+00 ( 21.970eV)0 0.8068015E+00 ( 21.954eV)0 0.7932926E+00 ( 21.587eV)0 0.7780982E+00 ( 21.173eV)0 0.7644371E+00 ( 20.802eV)0 0.7413547E+00 ( 2 0173eV)0 0.7072590E+00 ( 19.246eV)0 0.6734680E+00 ( 180326eV)0 0.4622405E+00 ( 120578eV)0 0.4202759E+00 ( 11.436eV)0 0.4067632E+00 ( 110069eV)0 0.2910494E+00 ( 7.920eV)0 0.2848392E+00 ( 7.751eV)0 0.2596923E+00 ( 7.067eV)0 0.2354038E+00 ( 6.406eV)0 0.2225232E+00 ( 6.055eV)0 0.1997769E+00 ( 50436eV)0 0.1904211E+00 ( 50182eV)0 0.9532900E-01 ( 20594eV)0 0.5425767E-01 ( 10476eV)0 0.4098318E-01 ( 1.115eV)0 -0.1708223E-02 ( -0.046eV)0 -0.1131804E+00 ( -3.080eV)0 -0.2657870E+00 ( -70232eV)0 oBrillou i zont porin: 366 pathlength= 57.821170 k =< 0182 0.00 0273> . 0 =< 0171 0.00 0257> 0 orbistase di2ies:0 0.1512247E+01 ( 41.151eV)0 0.1404219E+01 ( 38.211eV)0 0.1398625E+01 ( 38.059eV)0 0.1349048E+01 ( 36.710eV)0 0.1348903E+01 ( 36.706eV)0 0.1331347E+01 ( 36.228eV)0 0.1305259E+01 ( 35.518eV)0 0.1279285E+01 ( 34.811eV)0 0.1275979E+01 ( 34.721eV)0 0.1230915E+01 ( 33.495eV)0 0.1091239E+01 ( 29.694eV)0 0.1091134E+01 ( 29.692eV)0 0.1061324E+01 ( 28.880eV)0 0.1051227E+01 ( 28.606eV)0 0.1020224E+01 ( 270762eV)0 0.1015309E+01 ( 27.628eV)0 0.1009421E+01 ( 27.468eV)0 0.8779757E+00 ( 23.891eV)0 0.8165611E+00 ( 22.220eV)0 0.8093350E+00 ( 22.023eV)0 0.8068101E+00 ( 210955eV)0 0.8061881E+00 ( 210938eV)0 0.7577624E+00 ( 2 0620eV)0 0.7362675E+00 ( 20.035eV)0 0.7230570E+00 ( 19.676eV)0 0.7068853E+00 ( 19.235eV)0 0.4727927E+00 ( 120865eV)0 0.3964001E+00 ( 10.787eV)0 0.3734408E+00 ( 10.162eV)0 0.2894389E+00 ( 7.876eV)0 0.2891884E+00 ( 7.869eV)0 0.2650745E+00 ( 7.213eV)0 0.2570792E+00 ( 6.996eV)0 0.2275977E+00 ( 6.193eV)0 0.1917606E+00 ( 50218eV)0 0.1636368E+00 ( 4.453eV)0 0.1395773E+00 ( 3.798eV)0 0.6415312E-01 ( 10746eV)0 0.3240461E-01 ( 00882eV)0 -0.4880542E-01 ( 1.328eV)0 -0.1054525E+00 ( -20870eV)0 -02572760E+00 ( -70001eV)0 oBrillou i zont porin: 367 pathlength= 57.906701 k =< 0273 0.00 0273> . 0 =< 0257 0.00 0257> 0 orbistase di2ies:0 0.1584558E+01 ( 43.118eV)0 0.1427166E+01 ( 38.835eV)0 0.1370145E+01 ( 37.284eV)0 0.1339549E+01 ( 36.451eV)0 0.1339549E+01 ( 36.451eV)0 0.1307185E+01 ( 35.571eV)0 0.1307185E+01 ( 35.571eV)0 0.1285107E+01 ( 34.970eV)0 0.1271762E+01 ( 34.607eV)0 0.1184538E+01 ( 32.233eV)0 0.1085398E+01 ( 29.535eV)0 0.1062086E+01 ( 28.901eV)0 0.1062086E+01 ( 28.901eV)0 0.1027895E+01 ( 27.971eV)0 0.1025507E+01 ( 27.906eV)0 0.9707237E+00 ( 26.415eV)0 0.9707231E+00 ( 26.415eV)0 0.9375575E+00 ( 25.512eV)0 0.8459884E+00 ( 23.021eV)0 0.8459883E+00 ( 23.021eV)0 0.8188433E+00 ( 22.282eV)0 0.8175040E+00 ( 22.246eV)0 0.7637149E+00 ( 20.782eV)0 0.7553764E+00 ( 20.555eV)0 0.7553758E+00 ( 20.555eV)0 0.7251137E+00 ( 19.732eV)0 0.4688190E+00 ( 12.757eV)0 0.3659181E+00 ( 9.957eV)0 0.3385773E+00 ( 9.213eV)0 0.3088138E+00 ( 80403eV)0 0.2906363E+00 ( 7.909eV)0 0.2906362E+00 ( 7.909eV)0 0.2389361E+00 ( 6.502eV)0 0.2389361E+00 ( 6.502eV)0 0.1772316E+00 ( 4.823eV)0 0.1772315E+00 ( 4.823eV)0 0.1503923E+00 ( 4.092eV)0 0.7745369E-01 ( 20108eV)0 0.1728346E-01 ( 00470eV)0 -09274323E-01 ( 2.524eV)0 -09274324E-01 ( 2.524eV)0 -02431399E+00 ( -6.616eV)0 oBrillou i zont porin: 368 pathlength= 57.992232 k =< 0363 0.00 0273> . 0 =< 0342 0.00 0257> 0 orbistase di2ies:0 0.1538763E+01 ( 410872eV)0 0.1453504E+01 ( 39.552eV)0 0.1395553E+01 ( 37.975eV)0 0.1346655E+01 ( 36.645eV)0 0.1319192E+01 ( 35.897eV)0 0.1311420E+01 ( 35.686eV)0 0.1295792E+01 ( 35.261eV)0 0.1259000E+01 ( 34.259eV)0 0.1254326E+01 ( 34.132eV)0 0.1156170E+01 ( 310461eV)0 0.1063997E+01 ( 28.953eV)0 0.1062098E+01 ( 28.901eV)0 0.1017400E+01 ( 27.685eV)0 0.1011696E+01 ( 27.530eV)0 0.9990291E+00 ( 27.185eV)0 0.9869547E+00 ( 26.857eV)0 0.9412941E+00 ( 25.614eV)0 0.9362397E+00 ( 25.477eV)0 0.8789924E+00 ( 23.919eV)0 0.8725804E+00 ( 23.744eV)0 0.8582550E+00 ( 23.354eV)0 0.8341367E+00 ( 220698eV)0 0.8131296E+00 ( 22.127eV)0 0.7695823E+00 ( 2 0942eV)0 0.7565777E+00 ( 2 0588eV)0 0.7482333E+00 ( 2 0361eV)0 0.4496067E+00 ( 120235eV)0 0.3343128E+00 ( 9.097eV)0 0.3326920E+00 ( 9.053eV)0 0.3158465E+00 ( 8.595eV)0 0.3042144E+00 ( 8.278eV)0 0.2965306E+00 ( 80069eV)0 0.2559034E+00 ( 6.964eV)0 0.2113086E+00 ( 5.750eV)0 0.2094781E+00 ( 50700eV)0 0.1575110E+00 ( 4.286eV)0 0.1520176E+00 ( 4.137eV)0 0.9419428E-01 ( 20563eV)0 -0.4737193E-02 ( -0.129eV)0 -0.7539919E-01 ( 2.052eV)0 -01326602E+00 ( -3.610eV)0 -02234458E+00 ( -6.080eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 369 == 0 = OoptimisingBrillou i Zont Porin: 370 == 0 = OoptimisingBrillou i Zont Porin: 371 == 0 = OoptimisingBrillou i Zont Porin: 372 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0902937E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0106290E-03 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0985724E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0908649E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred Warnsin: Lagrange Multiplier tolerance too high: 13.5191837920418 0 +Try ussinga smaller time stmp0 +Gram-Schmidt besing/peforred, spsi: 1 - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 369 pathlength= 580077762 k =< 0455 0.00 0273> . 0 =< 0428 0.00 0257> 0 orbistase di2ies:0 0.1475340E+01 ( 40.146eV)0 0.1431919E+01 ( 38.965eV)0 0.1367752E+01 ( 37.219eV)0 0.1354254E+01 ( 36.851eV)0 0.1311332E+01 ( 35.683eV)0 0.1305492E+01 ( 35.525eV)0 0.1292979E+01 ( 35.184eV)0 0.1268687E+01 ( 34.523eV)0 0.1 19236E+01 ( 320633eV)0 0.1159735E+01 ( 31.558eV)0 0.1058430E+01 ( 28.802eV)0 0.1040536E+01 ( 28.315eV)0 0.1025193E+01 ( 27.897eV)0 0.9770360E+00 ( 26.587eV)0 0.9761496E+00 ( 26.563eV)0 0.9650832E+00 ( 26.261eV)0 0.9375723E+00 ( 25.513eV)0 0.9363343E+00 ( 25.479eV)0 0.9104764E+00 ( 24.776eV)0 0.8846634E+00 ( 24.073eV)0 0.8752283E+00 ( 23.816eV)0 0.8582040E+00 ( 230353eV)0 0.8371 11E+00 ( 22.779eV)0 0.7882647E+00 ( 21.450eV)0 0.7656137E+00 ( 2 0834eV)0 0.7604299E+00 ( 20.693eV)0 0.4175637E+00 ( 110363eV)0 0.3769620E+00 ( 1 0258eV)0 0.3130395E+00 ( 8.518eV)0 0.3051478E+00 ( 80304eV)0 0.3044307E+00 ( 8.284eV)0 0.2779592E+00 ( 7.564eV)0 0.2712850E+00 ( 7.382eV)0 0.2400124E+00 ( 6.531eV)0 0.1858060E+00 ( 5.056eV)0 0.1650910E+00 ( 4.492eV)0 0.1355537E+00 ( 3.689eV)0 0.1138846E+00 ( 3.099eV)0 -02974597E-01 ( -0.809eV)0 -05401758E-01 ( 1.470eV)0 -01679794E+00 ( -4.571eV)0 -01983274E+00 ( -5.397eV)0 oBrillou i zont porin: 370 pathlength= 580163293 k =< 0545 0.00 0273> . 0 =< 0513 0.00 0257> 0 orbistase di2ies:0 0.1502664E+01 ( 40.890eV)0 0.1482054E+01 ( 40.329eV)0 0.1367753E+01 ( 37.219eV)0 0.1354253E+01 ( 36.851eV)0 0.1311332E+01 ( 35.683eV)0 0.1305491E+01 ( 350525eV)0 0.1292978E+01 ( 35.184eV)0 0.1268689E+01 ( 34.523eV)0 0.1 19234E+01 ( 320633eV)0 0.1159735E+01 ( 31.558eV)0 0.1058430E+01 ( 28.802eV)0 0.1040536E+01 ( 28.315eV)0 0.1025193E+01 ( 27.897eV)0 0.9770358E+00 ( 26.587eV)0 0.9761497E+00 ( 26.563eV)0 0.9650832E+00 ( 26.261eV)0 0.9375724E+00 ( 25.513eV)0 0.9363348E+00 ( 250479eV)0 0.9104767E+00 ( 24.776eV)0 0.8846636E+00 ( 24.073eV)0 0.8752282E+00 ( 23.816eV)0 0.8582039E+00 ( 230353eV)0 0.8371 88E+00 ( 22.779eV)0 0.7882649E+00 ( 21.450eV)0 0.7656137E+00 ( 2 0834eV)0 0.7604300E+00 ( 20.693eV)0 0.4175638E+00 ( 110363eV)0 0.3769620E+00 ( 1 0258eV)0 0.3130396E+00 ( 80518eV)0 0.3051474E+00 ( 8.304eV)0 0.3044307E+00 ( 8.284eV)0 0.2779593E+00 ( 7.564eV)0 0.2712850E+00 ( 7.382eV)0 0.2400124E+00 ( 6.531eV)0 0.1858058E+00 ( 5.056eV)0 0.1650910E+00 ( 4.492eV)0 0.1355544E+00 ( 3.689eV)0 0.1138847E+00 ( 3.099eV)0 -02974588E-01 ( -0.809eV)0 -05401717E-01 ( 1.470eV)0 -01679792E+00 ( -4.571eV)0 -01983273E+00 ( -5.397eV)0 oBrillou i zont porin: 371 pathlength= 580248824 k =< 0636 0.00 0273> . 0 =< 0599 0.00 0257> 0 orbistase di2ies:0 0.1538763E+01 ( 410872eV)0 0.1535651E+01 ( 410788eV)0 0.1453504E+01 ( 39.552eV)0 0.1395552E+01 ( 37.975eV)0 0.1346656E+01 ( 36.645eV)0 0.1319192E+01 ( 35.897eV)0 0.1311420E+01 ( 35.686eV)0 0.1295792E+01 ( 35.261eV)0 0.1258999E+01 ( 34.259eV)0 0.1254326E+01 ( 34.132eV)0 0.1063997E+01 ( 28.953eV)0 0.1062098E+01 ( 28.901eV)0 0.1017400E+01 ( 27.685eV)0 0.1011696E+01 ( 27.530eV)0 0.9990288E+00 ( 27.185eV)0 0.9869540E+00 ( 26.857eV)0 0.9412949E+00 ( 25.614eV)0 0.9362398E+00 ( 250477eV)0 0.8789923E+00 ( 23.919eV)0 0.8725803E+00 ( 23.744eV)0 0.8582552E+00 ( 23.354eV)0 0.8341365E+00 ( 220698eV)0 0.8131296E+00 ( 22.127eV)0 0.7695823E+00 ( 2 0942eV)0 0.7565776E+00 ( 2 0588eV)0 0.7482334E+00 ( 20.361eV)0 0.4496066E+00 ( 120235eV)0 0.3343128E+00 ( 9.097eV)0 0.3326918E+00 ( 9.053eV)0 0.3158463E+00 ( 8.595eV)0 0.3042143E+00 ( 8.278eV)0 0.2965306E+00 ( 80069eV)0 0.2559034E+00 ( 6.964eV)0 0.2113088E+00 ( 5.750eV)0 0.2094780E+00 ( 5.700eV)0 0.1575110E+00 ( 4.286eV)0 0.1520177E+00 ( 4.137eV)0 0.9419426E-01 ( 20563eV)0 -0.4737564E-02 ( -0.129eV)0 -0.7539956E-01 ( 2.052eV)0 -01326602E+00 ( -3.610eV)0 -02234460E+00 ( -6.080eV)0 oBrillou i zont porin: 372 pathlength= 580334354 k =< 0727 0.00 0273> . 0 =< 0684 0.00 0257> 0 orbistase di2ies:0 0.1584559E+01 ( 43.118eV)0 0.1448722E+01 ( 39.422eV)0 0.1427167E+01 ( 38.836eV)0 0.1339549E+01 ( 36.451eV)0 0.1339548E+01 ( 36.451eV)0 0.1307187E+01 ( 35.571eV)0 0.1307185E+01 ( 35.571eV)0 0.1285106E+01 ( 34.970eV)0 0.1271763E+01 ( 34.607eV)0 0.1184537E+01 ( 32.233eV)0 0.1085398E+01 ( 29.535eV)0 0.1062086E+01 ( 28.901eV)0 0.1062086E+01 ( 28.901eV)0 0.1027894E+01 ( 270971eV)0 0.1025506E+01 ( 27.906eV)0 0.9707231E+00 ( 26.415eV)0 0.9707230E+00 ( 26.415eV)0 0.9375569E+00 ( 25.512eV)0 0.8459880E+00 ( 230021eV)0 0.8459880E+00 ( 230021eV)0 0.8188430E+00 ( 22.282eV)0 0.8175040E+00 ( 22.246eV)0 0.7637150E+00 ( 20.782eV)0 0.7553757E+00 ( 2 0555eV)0 0.7553757E+00 ( 2 0555eV)0 0.7251135E+00 ( 19.731eV)0 0.4688191E+00 ( 12.757eV)0 0.3659181E+00 ( 9.957eV)0 0.3385774E+00 ( 9.213eV)0 0.3088139E+00 ( 8.403eV)0 0.2906363E+00 ( 7.909eV)0 0.2906363E+00 ( 7.909eV)0 0.2389363E+00 ( 6.502eV)0 0.2389359E+00 ( 6.502eV)0 0.1772316E+00 ( 4.823eV)0 0.1772316E+00 ( 4.823eV)0 0.1503924E+00 ( 4.092eV)0 0.7745403E-01 ( 20108eV)0 0.1728354E-01 ( 00470eV)0 -09274287E-01 ( -2.524eV)0 -09274316E-01 ( 2.524eV)0 -02431398E+00 ( -6.616eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 373 == 0 = OoptimisingBrillou i Zont Porin: 374 == 0 = OoptimisingBrillou i Zont Porin: 375 == 0 = OoptimisingBrillou i Zont Porin: 376 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0942186E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0913649E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0190235E-03 ( -04 1998E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0198135E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 373 pathlength= 5804 1885 k =< 0818 0.00 0273> . 0 =< 0770 0.00 0257> 0 orbistase di2ies:0 0.1620366E+01 ( 44.093eV)0 0.1404219E+01 ( 38.211eV)0 0.1398626E+01 ( 38.059eV)0 0.1349047E+01 ( 36.710eV)0 0.1348902E+01 ( 36.706eV)0 0.1331346E+01 ( 36.228eV)0 0.1305258E+01 ( 35.518eV)0 0.1279284E+01 ( 34.811eV)0 0.1275979E+01 ( 34.721eV)0 0.1230915E+01 ( 33.495eV)0 0.1091239E+01 ( 29.694eV)0 0.1091134E+01 ( 29.692eV)0 0.1061324E+01 ( 28.880eV)0 0.1051227E+01 ( 28.606eV)0 0.1020224E+01 ( 270762eV)0 0.1015309E+01 ( 27.628eV)0 0.1009421E+01 ( 27.468eV)0 0.8779757E+00 ( 23.891eV)0 0.8165611E+00 ( 22.220eV)0 0.8093349E+00 ( 22.023eV)0 0.8068100E+00 ( 21.955eV)0 0.8061881E+00 ( 210938eV)0 0.7577622E+00 ( 2 0620eV)0 0.7362675E+00 ( 20.035eV)0 0.7230571E+00 ( 19.676eV)0 0.7068852E+00 ( 19.235eV)0 0.4727928E+00 ( 120865eV)0 0.3964001E+00 ( 10.787eV)0 0.3734408E+00 ( 10.162eV)0 0.2894390E+00 ( 7.876eV)0 0.2891885E+00 ( 7.869eV)0 0.2650745E+00 ( 7.213eV)0 0.2570792E+00 ( 6.996eV)0 0.2275977E+00 ( 6.193eV)0 0.1917606E+00 ( 50218eV)0 0.1636368E+00 ( 4.453eV)0 0.1395773E+00 ( 3.798eV)0 0.6415318E-01 ( 10746eV)0 0.3240460E-01 ( 00882eV)0 -0.4880539E-01 ( 1.328eV)0 -0.1054524E+00 ( -20870eV)0 -02572759E+00 ( -70001eV)0 oBrillou i zont porin: 374 pathlength= 580505416 k =< 0909 0.00 0273> . 0 =< 0855 0.00 0257> 0 orbistase di2ies:0 0.1693500E+01 ( 46.083eV)0 0.1643691E+01 ( 44.727eV)0 0.1374974E+01 ( 37.415eV)0 0.1371660E+01 ( 37.325eV)0 0.1345309E+01 ( 36.608eV)0 0.1323853E+01 ( 36.024eV)0 0.1313662E+01 ( 350747eV)0 0.1282360E+01 ( 34.895eV)0 0.1271860E+01 ( 34.609eV)0 0.1269952E+01 ( 34.557eV)0 0.1096333E+01 ( 29.833eV)0 0.1087441E+01 ( 29.591eV)0 0.1066809E+01 ( 29.030eV)0 0.1060773E+01 ( 28.865eV)0 0.1048343E+01 ( 28.527eV)0 0.1047046E+01 ( 28.492eV)0 0.1010078E+01 ( 27.486eV)0 0.8228912E+00 ( 22.392eV)0 0.8073746E+00 ( 21.970eV)0 0.8068015E+00 ( 21.954eV)0 0.7932926E+00 ( 21.587eV)0 0.7780976E+00 ( 21.173eV)0 0.7644370E+00 ( 20.802eV)0 0.7413547E+00 ( 2 0173eV)0 0.7072585E+00 ( 19.246eV)0 0.6734676E+00 ( 180326eV)0 0.4622405E+00 ( 120578eV)0 0.4202758E+00 ( 110436eV)0 0.4067633E+00 ( 110069eV)0 0.2910486E+00 ( 7.920eV)0 0.2848389E+00 ( 7.751eV)0 0.2596924E+00 ( 7.067eV)0 0.2354035E+00 ( 6.406eV)0 0.2225234E+00 ( 6.055eV)0 0.1997779E+00 ( 5.436eV)0 0.1904205E+00 ( 50182eV)0 0.9532945E-01 ( 20594eV)0 0.5425778E-01 ( 10476eV)0 0.4098383E-01 ( 1.115eV)0 -0.1708127E-02 ( -0.046eV)0 -0.1131802E+00 ( -3.080eV)0 -0.2657869E+00 ( -70232eV)0 oBrillou i zont porin: 375 pathlength= 590363188 k =< 0.00 0.91 0273> . 0 =< 0.00 0.86 0257> 0 orbistase di2ies:0 0.1693500E+01 ( 46.083eV)0 0.1471517E+01 ( 40.042eV)0 0.1374974E+01 ( 37.415eV)0 0.1371660E+01 ( 37.325eV)0 0.1345309E+01 ( 36.608eV)0 0.1323853E+01 ( 36.024eV)0 0.1313662E+01 ( 350747eV)0 0.1282360E+01 ( 34.895eV)0 0.1271860E+01 ( 34.609eV)0 0.1269952E+01 ( 34.557eV)0 0.1096334E+01 ( 29.833eV)0 0.1087441E+01 ( 29.591eV)0 0.1066809E+01 ( 29.030eV)0 0.1060773E+01 ( 28.865eV)0 0.1048343E+01 ( 28.527eV)0 0.1047046E+01 ( 28.492eV)0 0.1010078E+01 ( 27.486eV)0 0.8228912E+00 ( 22.392eV)0 0.8073746E+00 ( 21.970eV)0 0.8068015E+00 ( 21.954eV)0 0.7932926E+00 ( 21.587eV)0 0.7780975E+00 ( 21.173eV)0 0.7644369E+00 ( 20.802eV)0 0.7413546E+00 ( 2 0173eV)0 0.7072585E+00 ( 19.246eV)0 0.6734675E+00 ( 180326eV)0 0.4622404E+00 ( 120578eV)0 0.4202758E+00 ( 110436eV)0 0.4067633E+00 ( 110069eV)0 0.2910494E+00 ( 7.920eV)0 0.2848390E+00 ( 7.751eV)0 0.2596922E+00 ( 7.067eV)0 0.2354038E+00 ( 6.406eV)0 0.2225232E+00 ( 6.055eV)0 0.1997769E+00 ( 50436eV)0 0.1904212E+00 ( 50182eV)0 0.9532897E-01 ( 20594eV)0 0.5425777E-01 ( 10476eV)0 0.4098308E-01 ( 1.115eV)0 -0.1708192E-02 ( -0.046eV)0 -0.1131804E+00 ( -3.080eV)0 -0.2657870E+00 ( -70232eV)0 oBrillou i zont porin: 376 pathlength= 590450519 k =< 0.91 0.91 0273> . 0 =< 0.86 0.86 0257> 0 orbistase di2ies:0 0.1672721E+01 ( 45.517eV)0 0.1591407E+01 ( 43.305eV)0 0.1371674E+01 ( 37.325eV)0 0.1371674E+01 ( 37.325eV)0 0.1369141E+01 ( 37.257eV)0 0.1325517E+01 ( 36.069eV)0 0.1282214E+01 ( 34.891eV)0 0.1282214E+01 ( 34.891eV)0 0.1277123E+01 ( 34.753eV)0 0.1270866E+01 ( 34.582eV)0 0.1093363E+01 ( 29.752eV)0 0.1093363E+01 ( 29.752eV)0 0.1049947E+01 ( 28.571eV)0 0.1047257E+01 ( 28.498eV)0 0.1045119E+01 ( 28.439eV)0 0.1045119E+01 ( 28.439eV)0 0.1014960E+01 ( 27.619eV)0 0.8279563E+00 ( 22.530eV)0 0.8279562E+00 ( 22.530eV)0 0.8070677E+00 ( 21.962eV)0 0.8061400E+00 ( 21.936eV)0 0.7900232E+00 ( 21.498eV)0 0.7418287E+00 ( 2 0186eV)0 0.7418287E+00 ( 2 0186eV)0 0.7175536E+00 ( 19.526eV)0 0.6817625E+00 ( 180552eV)0 0.4618474E+00 ( 120568eV)0 0.4306295E+00 ( 11.718eV)0 0.3814193E+00 ( 10.379eV)0 0.2967824E+00 ( 8.076eV)0 0.2741141E+00 ( 7.459eV)0 0.2633111E+00 ( 7.165eV)0 0.2633110E+00 ( 7.165eV)0 0.1973027E+00 ( 50369eV)0 0.1973027E+00 ( 50369eV)0 0.1954877E+00 ( 50320eV)0 0.9316074E-01 ( 20535eV)0 0.9316067E-01 ( 20535eV)0 -0.3901832E-03 ( -0.011eV)0 -0.3902193E-03 ( -0.011eV)0 -0.1105968E+00 ( -3.010eV)0 -02629463E+00 ( -70155eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 377 == 0 = OoptimisingBrillou i Zont Porin: 378 == 0 = OoptimisingBrillou i Zont Porin: 379 == 0 = OoptimisingBrillou i Zont Porin: 380 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 19931E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0192753E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0914874E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0898560E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred Warnsin: Lagrange Multiplier tolerance too high: 1.207806470998604E-0080 +Try ussinga smaller time stmp0 +Gram-Schmidt besing/peforred, spsi: 1 - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 377 pathlength= 590536049 k =< 0182 0.91 0273> . 0 =< 0171 0.86 0257> 0 orbistase di2ies:0 0.1595659E+01 ( 43.420eV)0 0.1401965E+01 ( 38.150eV)0 0.1398719E+01 ( 38.061eV)0 0.1367269E+01 ( 37.206eV)0 0.1356247E+01 ( 36.906eV)0 0.1323247E+01 ( 36.008eV)0 0.1286440E+01 ( 35.006eV)0 0.1286367E+01 ( 35.004eV)0 0.1275588E+01 ( 34.711eV)0 0.1239182E+01 ( 33.720eV)0 0.1083105E+01 ( 29.473eV)0 0.1082604E+01 ( 29.459eV)0 0.1049547E+01 ( 28.560eV)0 0.1.37926E+01 ( 28.244eV)0 0.1025972E+01 ( 27.918eV)0 0.1015403E+01 ( 27.631eV)0 0.10.9105E+01 ( 27.459eV)0 0.8816514E+00 ( 23.991eV)0 0.8427631E+00 ( 22.933eV)0 0.8222788E+00 ( 22.376eV)0 0.8088265E+00 ( 220009eV)0 0.8053370E+00 ( 21.915eV)0 0.7435102E+00 ( 2 0232eV)0 0.7434540E+00 ( 2 0231eV)0 0.7248089E+00 ( 19.723eV)0 0.7067732E+00 ( 19.232eV)0 0.4669450E+00 ( 12.706eV)0 0.4176153E+00 ( 110364eV)0 0.3459814E+00 ( 9.415eV)0 0.2982043E+00 ( 8.115eV)0 0.2921550E+00 ( 7.950eV)0 0.2749791E+00 ( 7.483eV)0 0.2609653E+00 ( 7.101eV)0 0.2181940E+00 ( 50937eV)0 0.1817339E+00 ( 4.945eV)0 0.1775138E+00 ( 4.830eV)0 0.1305593E+00 ( 3.553eV)0 0.8540358E-01 ( 20324eV)0 0.2415351E-02 ( 0.066eV)0 -0.4671761E-01 ( 1.271eV)0 -01029152E+00 ( -2.800eV)0 -02544406E+00 ( -6.924eV)0 oBrillou i zont porin: 378 pathlength= 590621580 k =< 0273 0.91 0273> . 0 =< 0257 0.86 0257> 0 orbistase di2ies:0 0.1460660E+01 ( 390747eV)0 0.1423124E+01 ( 38.725eV)0 0.1372300E+01 ( 37.342eV)0 0.1353831E+01 ( 36.840eV)0 0.1353831E+01 ( 36.840eV)0 0.1295834E+01 ( 35.262eV)0 0.1295834E+01 ( 35.262eV)0 0.1283653E+01 ( 34.930eV)0 0.1280486E+01 ( 34.844eV)0 0.1200873E+01 ( 320678eV)0 0.1066723E+01 ( 29.027eV)0 0.1050755E+01 ( 28.593eV)0 0.1050755E+01 ( 28.593eV)0 0.1032433E+01 ( 28.094eV)0 0.1018736E+01 ( 27.721eV)0 0.9708333E+00 ( 26.418eV)0 0.9708327E+00 ( 26.418eV)0 0.9405011E+00 ( 25.593eV)0 0.8662398E+00 ( 23.572eV)0 0.8662397E+00 ( 23.572eV)0 0.8178858E+00 ( 22.256eV)0 0.8145632E+00 ( 22.166eV)0 0.7682816E+00 ( 2 0906eV)0 0.7468807E+00 ( 2 0324eV)0 0.7468805E+00 ( 2 0324eV)0 0.7272516E+00 ( 19.790eV)0 0.4639636E+00 ( 12.625eV)0 0.3910901E+00 ( 10.642eV)0 0.3111699E+00 ( 8.467eV)0 0.3095950E+00 ( 8.425eV)0 0.2978599E+00 ( 8.105eV)0 0.2978599E+00 ( 8.105eV)0 0.2481094E+00 ( 6.751eV)0 0.2481084E+00 ( 6.751eV)0 0.1731324E+00 ( 4.711eV)0 0.1596116E+00 ( 4.343eV)0 0.1596106E+00 ( 4.343eV)0 0.7507422E-01 ( 20043eV)0 0.2107805E-02 ( 0.057eV)0 -09032306E-01 ( 2.458eV)0 -09032311E-01 ( 2.458eV)0 -02403178E+00 ( -6.539eV)0 oBrillou i zont porin: 379 pathlength= 590707111 k =< 0363 0.91 0273> . 0 =< 0342 0.86 0257> 0 orbistase di2ies:0 0.1537239E+01 ( 41.831eV)0 0.1403592E+01 ( 38.194eV)0 0.1394523E+01 ( 37.947eV)0 0.1358624E+01 ( 36.970eV)0 0.1332531E+01 ( 36.260eV)0 0.1302890E+01 ( 35.454eV)0 0.1293644E+01 ( 35.202eV)0 0.1267698E+01 ( 34.496eV)0 0.1248270E+01 ( 33.967eV)0 0.1170428E+01 ( 31.849eV)0 0.1.52148E+01 ( 28.631eV)0 0.1051616E+01 ( 28.616eV)0 0.1020119E+01 ( 27.759eV)0 0.1006083E+01 ( 27.377eV)0 0.1993025E+00 ( 27.193eV)0 0.9766213E+00 ( 26.575eV)0 0.9478734E+00 ( 25.793eV)0 0.9372003E+00 ( 250503eV)0 0.8939178E+00 ( 24.325eV)0 0.8896320E+00 ( 24.208eV)0 0.8526480E+00 ( 230202eV)0 0.8337353E+00 ( 22.687eV)0 0.7974763E+00 ( 210701eV)0 0.7718660E+00 ( 21.004eV)0 0.7520703E+00 ( 20.465eV)0 0.7503508E+00 ( 20.418eV)0 0.4461962E+00 ( 12.142eV)0 0.3613337E+00 ( 9.832eV)0 0.3338205E+00 ( 9.084eV)0 0.3181845E+00 ( 8.658eV)0 0.3012693E+00 ( 8.198eV)0 0.2769039E+00 ( 7.535eV)0 0.2744783E+00 ( 7.469eV)0 0.2320662E+00 ( 6.315eV)0 0.1853659E+00 ( 50044eV)0 0.1807288E+00 ( 4.918eV)0 0.1337667E+00 ( 3.640eV)0 0.7453518E-01 ( 20028eV)0 -0.8975363E-02 ( -0.244eV)0 -0.7321629E-01 ( 1.992eV)0 -0.1300688E+00 ( -3.539eV)0 -02206506E+00 ( -6.004eV)0 oBrillou i zont porin: 380 pathlength= 590792641 k =< 0455 0.91 0273> . 0 =< 0428 0.86 0257> 0 orbistase di2ies:0 0.1502215E+01 ( 40.878eV)0 0.1475164E+01 ( 40.142eV)0 0.1378137E+01 ( 370501eV)0 0.1365497E+01 ( 37.157eV)0 0.1312631E+01 ( 350719eV)0 0.1303477E+01 ( 35.470eV)0 0.1297419E+01 ( 35.305eV)0 0.1276791E+01 ( 34.744eV)0 0.1195964E+01 ( 32.544eV)0 0.1161952E+01 ( 31.619eV)0 0.1.52314E+01 ( 28.635eV)0 0.1043296E+01 ( 28.390eV)0 0.1026025E+01 ( 27.920eV)0 0.9889731E+00 ( 26.912eV)0 0.9873180E+00 ( 26.867eV)0 0.9589522E+00 ( 26.095eV)0 0.9433650E+00 ( 250670eV)0 0.9225172E+00 ( 250103eV)0 0.9017825E+00 ( 24.539eV)0 0.8876557E+00 ( 240155eV)0 0.8699924E+00 ( 23.674eV)0 0.8587046E+00 ( 23.367eV)0 0.8319402E+00 ( 22.638eV)0 0.7898660E+00 ( 21.494eV)0 0.7660954E+00 ( 20.847eV)0 0.7587836E+00 ( 2 0648eV)0 0.4153720E+00 ( 110303eV)0 0.3759010E+00 ( 1 0229eV)0 0.3318552E+00 ( 9.030eV)0 0.3156834E+00 ( 8.590eV)0 0.3084489E+00 ( 8.393eV)0 0.3038793E+00 ( 8.269eV)0 0.2418425E+00 ( 6.581eV)0 0.2134261E+00 ( 50808eV)0 0.2122278E+00 ( 50775eV)0 0.1953014E+00 ( 50314eV)0 0.1085882E+00 ( 20955eV)0 0.8748285E-01 ( 20381eV)0 -02961187E-01 ( -0.806eV)0 -0.5240231E-01 ( 1.426eV)0 -0.1652876E+00 ( -4.498eV)0 -01955744E+00 ( -5.322eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 381 == 0 = OoptimisingBrillou i Zont Porin: 382 == 0 = OoptimisingBrillou i Zont Porin: 383 == 0 = OoptimisingBrillou i Zont Porin: 384 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 02444E-03 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0967737E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0100248E-03 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0101509E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 381 pathlength= 590878172 k =< 0545 0.91 0273> . 0 =< 0513 0.86 0257> 0 orbistase di2ies:0 0.1485810E+01 ( 40.431eV)0 0.1435904E+01 ( 39.073eV)0 0.1378138E+01 ( 37.501eV)0 0.1365498E+01 ( 37.157eV)0 0.1312630E+01 ( 35.719eV)0 0.1303477E+01 ( 35.470eV)0 0.1297418E+01 ( 35.305eV)0 0.1276791E+01 ( 34.744eV)0 0.1195964E+01 ( 32.544eV)0 0.1161952E+01 ( 31.619eV)0 0.1.52314E+01 ( 28.635eV)0 0.1043296E+01 ( 28.390eV)0 0.1026025E+01 ( 27.920eV)0 0.9889733E+00 ( 26.912eV)0 0.9873177E+00 ( 26.866eV)0 0.9589523E+00 ( 26.095eV)0 0.9433649E+00 ( 25.670eV)0 0.9225172E+00 ( 250103eV)0 0.9017826E+00 ( 24.539eV)0 0.8876560E+00 ( 24.155eV)0 0.8699922E+00 ( 23.674eV)0 0.8587045E+00 ( 23.367eV)0 0.8319403E+00 ( 22.638eV)0 0.7898658E+00 ( 21.494eV)0 0.7660955E+00 ( 2 0847eV)0 0.7587831E+00 ( 20.648eV)0 0.4153719E+00 ( 11.303eV)0 0.3759011E+00 ( 10.229eV)0 0.3318545E+00 ( 9.030eV)0 0.3156840E+00 ( 8.590eV)0 0.3084491E+00 ( 8.393eV)0 0.3038790E+00 ( 8.269eV)0 0.2418434E+00 ( 6.581eV)0 0.2134257E+00 ( 50808eV)0 0.2122280E+00 ( 5.775eV)0 0.1953010E+00 ( 5.314eV)0 0.1085885E+00 ( 20955eV)0 0.8748263E-01 ( 20381eV)0 -02961168E-01 ( -0.806eV)0 -0.5240251E-01 ( 1.426eV)0 -0.1652876E+00 ( -4.498eV)0 -01955744E+00 ( -5.322eV)0 oBrillou i zont porin: 382 pathlength= 590963703 k =< 0636 0.91 0273> . 0 =< 0599 0.86 0257> 0 orbistase di2ies:0 0.1537947E+01 ( 41.850eV)0 0.1537239E+01 ( 41.831eV)0 0.1403591E+01 ( 38.194eV)0 0.1358624E+01 ( 36.970eV)0 0.1332531E+01 ( 36.260eV)0 0.1302890E+01 ( 35.454eV)0 0.1293644E+01 ( 35.202eV)0 0.1267698E+01 ( 34.496eV)0 0.1248270E+01 ( 33.967eV)0 0.1170428E+01 ( 31.849eV)0 0.1.52148E+01 ( 28.631eV)0 0.1051616E+01 ( 28.616eV)0 0.1020119E+01 ( 27.759eV)0 0.1006083E+01 ( 27.377eV)0 0.1993026E+00 ( 27.193eV)0 0.9766215E+00 ( 26.575eV)0 0.9478738E+00 ( 250793eV)0 0.9372005E+00 ( 25.503eV)0 0.8939181E+00 ( 24.325eV)0 0.8896321E+00 ( 24.208eV)0 0.8526481E+00 ( 230202eV)0 0.8337349E+00 ( 22.687eV)0 0.7974764E+00 ( 210701eV)0 0.7718665E+00 ( 21.004eV)0 0.7520703E+00 ( 20.465eV)0 0.7503508E+00 ( 20.418eV)0 0.4461962E+00 ( 12.142eV)0 0.3613338E+00 ( 9.832eV)0 0.3338206E+00 ( 9.084eV)0 0.3181844E+00 ( 8.658eV)0 0.3012691E+00 ( 8.198eV)0 0.2769038E+00 ( 7.535eV)0 0.2744784E+00 ( 7.469eV)0 0.2320660E+00 ( 6.315eV)0 0.1853661E+00 ( 50044eV)0 0.1807288E+00 ( 4.918eV)0 0.1337671E+00 ( 3.640eV)0 0.7453475E-01 ( 20028eV)0 -0.8974464E-02 ( -0.244eV)0 -0.7321587E-01 ( 1.992eV)0 -0.1300686E+00 ( -3.539eV)0 -02206504E+00 ( -6.004eV)0 oBrillou i zont porin: 383 pathlength= 60.049233 k =< 0727 0.91 0273> . 0 =< 0684 0.86 0257> 0 orbistase di2ies:0 0.1580088E+01 ( 420997eV)0 0.1460660E+01 ( 390747eV)0 0.1423123E+01 ( 38.725eV)0 0.1353831E+01 ( 36.840eV)0 0.1353831E+01 ( 36.840eV)0 0.1295834E+01 ( 35.262eV)0 0.1295834E+01 ( 35.262eV)0 0.1283653E+01 ( 34.930eV)0 0.1280486E+01 ( 34.844eV)0 0.1200873E+01 ( 320678eV)0 0.1066724E+01 ( 29.027eV)0 0.1050756E+01 ( 28.593eV)0 0.1050755E+01 ( 28.593eV)0 0.1032433E+01 ( 28.094eV)0 0.1018736E+01 ( 27.721eV)0 0.9708327E+00 ( 26.418eV)0 0.9708326E+00 ( 26.418eV)0 0.9405010E+00 ( 250593eV)0 0.8662396E+00 ( 23.572eV)0 0.8662388E+00 ( 23.572eV)0 0.8178893E+00 ( 22.256eV)0 0.8145587E+00 ( 22.165eV)0 0.7682831E+00 ( 20.906eV)0 0.7468807E+00 ( 2 0324eV)0 0.7468805E+00 ( 2 0324eV)0 0.7272514E+00 ( 19.790eV)0 0.4639635E+00 ( 120625eV)0 0.3910903E+00 ( 10.642eV)0 0.3111697E+00 ( 8.467eV)0 0.3095949E+00 ( 8.425eV)0 0.2978594E+00 ( 8.105eV)0 0.2978585E+00 ( 8.105eV)0 0.2481107E+00 ( 6.751eV)0 0.2481095E+00 ( 6.751eV)0 0.1731324E+00 ( 4.711eV)0 0.1596111E+00 ( 4.343eV)0 0.1596108E+00 ( 4.343eV)0 0.7507467E-01 ( 20043eV)0 0.2107660E-02 ( 0.057eV)0 -09032302E-01 ( 2.458eV)0 -09032311E-01 ( 2.458eV)0 -02403178E+00 ( -6.539eV)0 oBrillou i zont porin: 384 pathlength= 60.134764 k =< 0818 0.91 0273> . 0 =< 0770 0.86 0257> 0 orbistase di2ies:0 0.1520880E+01 ( 41.386eV)0 0.1401964E+01 ( 38.150eV)0 0.1398719E+01 ( 38.061eV)0 0.1367270E+01 ( 37.206eV)0 0.1356248E+01 ( 36.906eV)0 0.1323246E+01 ( 36.008eV)0 0.1286439E+01 ( 35.006eV)0 0.1286367E+01 ( 35.004eV)0 0.1275588E+01 ( 34.711eV)0 0.1239183E+01 ( 33.720eV)0 0.1083105E+01 ( 29.473eV)0 0.1082604E+01 ( 29.459eV)0 0.1049547E+01 ( 28.560eV)0 0.1.37926E+01 ( 28.244eV)0 0.1025971E+01 ( 27.918eV)0 0.1015403E+01 ( 27.631eV)0 0.10.9105E+01 ( 27.459eV)0 0.8816516E+00 ( 23.991eV)0 0.8427632E+00 ( 22.933eV)0 0.8222789E+00 ( 22.376eV)0 0.8088258E+00 ( 22.009eV)0 0.8053378E+00 ( 21.915eV)0 0.7435102E+00 ( 2 0232eV)0 0.7434540E+00 ( 2 0231eV)0 0.7248089E+00 ( 19.723eV)0 0.7067732E+00 ( 19.232eV)0 0.4669451E+00 ( 12.706eV)0 0.4176154E+00 ( 110364eV)0 0.3459816E+00 ( 9.415eV)0 0.2982045E+00 ( 8.115eV)0 0.2921544E+00 ( 7.950eV)0 0.2749791E+00 ( 7.483eV)0 0.2609652E+00 ( 7.101eV)0 0.2181935E+00 ( 50937eV)0 0.1817341E+00 ( 4.945eV)0 0.1775143E+00 ( 4.830eV)0 0.1305600E+00 ( 3.553eV)0 0.8540374E-01 ( 20324eV)0 0.2415600E-02 ( 0.066eV)0 -0.4671754E-01 ( 1.271eV)0 -01029151E+00 ( -2.800eV)0 -02544405E+00 ( -6.924eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 385 == 0 = OoptimisingBrillou i Zont Porin: 386 == 0 = OoptimisingBrillou i Zont Porin: 387 == 0 = OoptimisingBrillou i Zont Porin: 388 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0966738E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0184574E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0194996E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0201497E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 385 pathlength= 60.220295 k =< 0909 0.91 0273> . 0 =< 0855 0.86 0257> 0 orbistase di2ies:0 0.1591407E+01 ( 43.305eV)0 0.1454775E+01 ( 39.587eV)0 0.1371674E+01 ( 37.325eV)0 0.1371674E+01 ( 37.325eV)0 0.1369142E+01 ( 37.257eV)0 0.1325516E+01 ( 36.069eV)0 0.1282214E+01 ( 34.891eV)0 0.1282214E+01 ( 34.891eV)0 0.1277122E+01 ( 34.753eV)0 0.1270867E+01 ( 34.582eV)0 0.1093363E+01 ( 29.752eV)0 0.1093363E+01 ( 29.752eV)0 0.1049930E+01 ( 28.570eV)0 0.1047274E+01 ( 28.498eV)0 0.1045119E+01 ( 28.439eV)0 0.1045119E+01 ( 28.439eV)0 0.1014960E+01 ( 27.619eV)0 0.8279564E+00 ( 22.530eV)0 0.8279558E+00 ( 22.530eV)0 0.8070639E+00 ( 21.962eV)0 0.8061438E+00 ( 21.936eV)0 0.7900232E+00 ( 21.498eV)0 0.7418293E+00 ( 20.186eV)0 0.7418287E+00 ( 2 0186eV)0 0.7175536E+00 ( 19.526eV)0 0.6817625E+00 ( 180552eV)0 0.4618475E+00 ( 120568eV)0 0.4306297E+00 ( 110718eV)0 0.3814196E+00 ( 10.379eV)0 0.2967826E+00 ( 80076eV)0 0.2741140E+00 ( 7.459eV)0 0.2633113E+00 ( 7.165eV)0 0.2633108E+00 ( 7.165eV)0 0.1973027E+00 ( 50369eV)0 0.1973024E+00 ( 50369eV)0 0.1954878E+00 ( 50320eV)0 0.9316131E-01 ( 20535eV)0 0.9316081E-01 ( 20535eV)0 -0.3899395E-03 ( -0.011eV)0 -0.3900866E-03 ( -0.011eV)0 -0.1105966E+00 ( -3.010eV)0 -02629463E+00 ( -70155eV)0 oBrillou i zont porin: 386 pathlength= 610079867 k =< 0.00 0182 0273> . 0 =< 0.00 0171 0257> 0 orbistase di2ies:0 0.1512247E+01 ( 41.151eV)0 0.1404219E+01 ( 38.211eV)0 0.1398625E+01 ( 38.059eV)0 0.1349047E+01 ( 36.710eV)0 0.1348902E+01 ( 36.706eV)0 0.1331346E+01 ( 36.228eV)0 0.1305258E+01 ( 35.518eV)0 0.1279284E+01 ( 34.811eV)0 0.1275979E+01 ( 34.721eV)0 0.1230916E+01 ( 33.495eV)0 0.1091239E+01 ( 29.694eV)0 0.1091134E+01 ( 29.692eV)0 0.1061324E+01 ( 28.880eV)0 0.1051227E+01 ( 28.606eV)0 0.1020224E+01 ( 270762eV)0 0.1015309E+01 ( 27.628eV)0 0.1009421E+01 ( 27.468eV)0 0.8779758E+00 ( 23.891eV)0 0.8165611E+00 ( 22.220eV)0 0.8093350E+00 ( 22.023eV)0 0.8068100E+00 ( 21.955eV)0 0.8061881E+00 ( 210938eV)0 0.7577622E+00 ( 2 0620eV)0 0.7362675E+00 ( 20.035eV)0 0.7230570E+00 ( 19.676eV)0 0.7068852E+00 ( 19.235eV)0 0.4727927E+00 ( 120865eV)0 0.3964001E+00 ( 10.787eV)0 0.3734409E+00 ( 10.162eV)0 0.2894389E+00 ( 7.876eV)0 0.2891885E+00 ( 7.869eV)0 0.2650745E+00 ( 7.213eV)0 0.2570793E+00 ( 6.996eV)0 0.2275977E+00 ( 6.193eV)0 0.1917605E+00 ( 50218eV)0 0.1636368E+00 ( 4.453eV)0 0.1395772E+00 ( 3.798eV)0 0.6415322E-01 ( 10746eV)0 0.3240455E-01 ( 00882eV)0 -0.4880540E-01 ( 1.328eV)0 -0.1054525E+00 ( -20870eV)0 -02572759E+00 ( -70001eV)0 oBrillou i zont porin: 387 pathlength= 610165398 k =< 0.91 0182 0273> . 0 =< 0.86 0171 0257> 0 orbistase di2ies:0 0.1520881E+01 ( 410386eV)0 0.1401966E+01 ( 38.150eV)0 0.1398719E+01 ( 38.061eV)0 0.1367269E+01 ( 37.206eV)0 0.1356247E+01 ( 36.906eV)0 0.1323247E+01 ( 36.008eV)0 0.1286439E+01 ( 35.006eV)0 0.1286367E+01 ( 35.004eV)0 0.1275588E+01 ( 34.711eV)0 0.1239182E+01 ( 33.720eV)0 0.1083105E+01 ( 29.473eV)0 0.1082604E+01 ( 29.459eV)0 0.1049547E+01 ( 28.560eV)0 0.1.37926E+01 ( 28.244eV)0 0.1025972E+01 ( 27.918eV)0 0.1015403E+01 ( 27.631eV)0 0.10.9105E+01 ( 27.459eV)0 0.8816515E+00 ( 23.991eV)0 0.8427630E+00 ( 22.933eV)0 0.8222788E+00 ( 22.376eV)0 0.8088264E+00 ( 22.009eV)0 0.8053370E+00 ( 21.915eV)0 0.7435102E+00 ( 2 0232eV)0 0.7434539E+00 ( 2 0231eV)0 0.7248088E+00 ( 19.723eV)0 0.7067731E+00 ( 19.232eV)0 0.4669449E+00 ( 12.706eV)0 0.4176153E+00 ( 110364eV)0 0.3459814E+00 ( 9.415eV)0 0.2982043E+00 ( 8.115eV)0 0.2921549E+00 ( 7.950eV)0 0.2749792E+00 ( 7.483eV)0 0.2609653E+00 ( 7.101eV)0 0.2181939E+00 ( 50937eV)0 0.1817339E+00 ( 4.945eV)0 0.1775137E+00 ( 4.830eV)0 0.1305592E+00 ( 3.553eV)0 0.8540365E-01 ( 20324eV)0 0.2415274E-02 ( 0.066eV)0 -0.4671760E-01 ( 1.271eV)0 -01029152E+00 ( -2.800eV)0 -02544406E+00 ( -6.924eV)0 oBrillou i zont porin: 388 pathlength= 610250928 k =< 0182 0182 0273> . 0 =< 0171 0171 0257> 0 orbistase di2ies:0 0.1542800E+01 ( 41.982eV)0 0.1392937E+01 ( 37.904eV)0 0.1392937E+01 ( 37.904eV)0 0.1384723E+01 ( 37.681eV)0 0.1367077E+01 ( 37.200eV)0 0.1306363E+01 ( 35.548eV)0 0.1302544E+01 ( 35.444eV)0 0.1277017E+01 ( 34.750eV)0 0.1258629E+01 ( 34.249eV)0 0.1258629E+01 ( 34.249eV)0 0.1057864E+01 ( 28.786eV)0 0.1057864E+01 ( 28.786eV)0 0.1039020E+01 ( 28.273eV)0 0.1022167E+01 ( 27.815eV)0 0.1011120E+01 ( 27.514eV)0 0.1007187E+01 ( 27.407eV)0 0.1007187E+01 ( 27.407eV)0 0.8927264E+00 ( 24.293eV)0 0.8927264E+00 ( 24.293eV)0 0.8617473E+00 ( 23.450eV)0 0.8091361E+00 ( 22.018eV)0 0.8029022E+00 ( 21.848eV)0 0.7624291E+00 ( 20.747eV)0 0.7298901E+00 ( 19.861eV)0 0.7298900E+00 ( 19.861eV)0 0.7143959E+00 ( 19.440eV)0 0.4550295E+00 ( 12.382eV)0 0.4321240E+00 ( 110759eV)0 0.3095826E+00 ( 80424eV)0 0.3078046E+00 ( 80376eV)0 0.3003376E+00 ( 8.173eV)0 0.3003375E+00 ( 8.173eV)0 0.2591323E+00 ( 7.051eV)0 0.2139946E+00 ( 5.823eV)0 0.2139946E+00 ( 5.823eV)0 0.1567646E+00 ( 4.266eV)0 0.1070698E+00 ( 20914eV)0 0.1070697E+00 ( 20914eV)0 -0.4082894E-01 ( 1.111eV)0 -0.4082897E-01 ( 1.111eV)0 -0.9540058E-01 ( 2.596eV)0 -0.2459636E+00 ( -6.693eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 389 == 0 = OoptimisingBrillou i Zont Porin: 390 == 0 = OoptimisingBrillou i Zont Porin: 391 == 0 = OoptimisingBrillou i Zont Porin: 392 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 11055E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0978232E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0102369E-03 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0100003E-03 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred Warnsin: Lagrange Multiplier tolerance too high: 2.403860545240247E-0080 +Try ussinga smaller time stmp0 +Gram-Schmidt besing/peforred, spsi: 1 - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 389 pathlength= 610336459 k =< 0273 0182 0273> . 0 =< 0257 0171 0257> 0 orbistase di2ies:0 0.1560222E+01 ( 42.456eV)0 0.1411385E+01 ( 38.406eV)0 0.1375757E+01 ( 37.437eV)0 0.1375756E+01 ( 37.437eV)0 0.1370133E+01 ( 37.284eV)0 0.1305941E+01 ( 35.537eV)0 0.1281388E+01 ( 34.869eV)0 0.1279230E+01 ( 34.810eV)0 0.1279230E+01 ( 34.810eV)0 0.1231625E+01 ( 33.514eV)0 0.1048409E+01 ( 28.529eV)0 0.1028363E+01 ( 27.983eV)0 0.1020048E+01 ( 27.757eV)0 0.1020048E+01 ( 27.757eV)0 0.9943833E+00 ( 27.059eV)0 0.9706032E+00 ( 26.412eV)0 0.9706030E+00 ( 26.412eV)0 0.9494577E+00 ( 25.836eV)0 0.9109433E+00 ( 24.788eV)0 0.9109431E+00 ( 24.788eV)0 0.8166696E+00 ( 22.223eV)0 0.8077985E+00 ( 21.981eV)0 0.7812805E+00 ( 21.260eV)0 0.7378237E+00 ( 2 0077eV)0 0.7378236E+00 ( 2 0077eV)0 0.7334588E+00 ( 19.959eV)0 0.4504623E+00 ( 12.258eV)0 0.4178198E+00 ( 110370eV)0 0.3181773E+00 ( 8.658eV)0 0.3146228E+00 ( 8.561eV)0 0.3146228E+00 ( 8.561eV)0 0.2696992E+00 ( 7.339eV)0 0.2602920E+00 ( 7.083eV)0 0.2602919E+00 ( 7.083eV)0 0.2189887E+00 ( 50959eV)0 0.1261076E+00 ( 3.432eV)0 0.1261076E+00 ( 3.432eV)0 0.7919305E-01 ( 20155eV)0 -0.3266275E-01 ( -0.889eV)0 -0.8320864E-01 ( 2.264eV)0 -0.8320864E-01 ( 2.264eV)0 -0.2318813E+00 ( -6.310eV)0 oBrillou i zont porin: 390 pathlength= 610421990 k =< 0363 0182 0273> . 0 =< 0342 0171 0257> 0 orbistase di2ies:0 0.1467818E+01 ( 390942eV)0 0.1412109E+01 ( 38.426eV)0 0.1400731E+01 ( 38.116eV)0 0.1382265E+01 ( 37.614eV)0 0.1352147E+01 ( 36.794eV)0 0.1293398E+01 ( 35.195eV)0 0.1292103E+01 ( 35.160eV)0 0.1288990E+01 ( 35.075eV)0 0.1239621E+01 ( 33.732eV)0 0.1201433E+01 ( 320693eV)0 0.1040068E+01 ( 28.302eV)0 0.1025006E+01 ( 27.892eV)0 0.1024513E+01 ( 27.879eV)0 0.1001634E+01 ( 270256eV)0 0.9763561E+00 ( 260568eV)0 0.9722984E+00 ( 26.458eV)0 0.9494273E+00 ( 25.835eV)0 0.9457095E+00 ( 250734eV)0 0.9234442E+00 ( 250128eV)0 0.9092506E+00 ( 24.742eV)0 0.8407735E+00 ( 220879eV)0 0.8320477E+00 ( 22.641eV)0 0.7793473E+00 ( 21.207eV)0 0.7762263E+00 ( 210122eV)0 0.7565241E+00 ( 20.586eV)0 0.7478252E+00 ( 2 0350eV)0 0.4368002E+00 ( 110886eV)0 0.3923338E+00 ( 10.676eV)0 0.3374414E+00 ( 9.182eV)0 0.3252524E+00 ( 8.851eV)0 0.3160909E+00 ( 8.601eV)0 0.3046433E+00 ( 8.290eV)0 0.2595092E+00 ( 7.062eV)0 0.2337207E+00 ( 6.360eV)0 0.2292024E+00 ( 6.237eV)0 0.1472042E+00 ( 4.006eV)0 0.9588041E-01 ( 20609eV)0 0.5792448E-01 ( 1.576eV)0 -0.2692019E-01 ( -0.733eV)0 -0.6701820E-01 ( 1.824eV)0 -0.1223667E+00 ( -3.330eV)0 -02122978E+00 ( -5.777eV)0 oBrillou i zont porin: 391 pathlength= 610507520 k =< 0455 0182 0273> . 0 =< 0428 0171 0257> 0 orbistase di2ies:0 0.1496518E+01 ( 40.723eV)0 0.1446541E+01 ( 390363eV)0 0.1398429E+01 ( 38.054eV)0 0.1388691E+01 ( 37.789eV)0 0.1325525E+01 ( 36.070eV)0 0.1302145E+01 ( 350433eV)0 0.1298012E+01 ( 350321eV)0 0.1294439E+01 ( 35.224eV)0 0.1195669E+01 ( 320536eV)0 0.1177497E+01 ( 32.042eV)0 0.1052847E+01 ( 28.650eV)0 0.1044033E+01 ( 28.410eV)0 0.1011830E+01 ( 27.534eV)0 0.1010281E+01 ( 27.491eV)0 0.1003306E+01 ( 27.302eV)0 0.9765651E+00 ( 260574eV)0 0.9272963E+00 ( 25.233eV)0 0.8949173E+00 ( 24.352eV)0 0.8918316E+00 ( 24.268eV)0 0.8819424E+00 ( 23.999eV)0 0.8662400E+00 ( 23.572eV)0 0.8592845E+00 ( 23.383eV)0 0.8167624E+00 ( 22.225eV)0 0.7944143E+00 ( 21.617eV)0 0.7700191E+00 ( 20.953eV)0 0.7589698E+00 ( 2 0653eV)0 0.4091565E+00 ( 11.134eV)0 0.3724150E+00 ( 10.134eV)0 0.3653913E+00 ( 90943eV)0 0.3379063E+00 ( 90195eV)0 0.3238762E+00 ( 8.813eV)0 0.3192436E+00 ( 8.687eV)0 0.2529752E+00 ( 6.884eV)0 0.2416090E+00 ( 6.575eV)0 0.2009589E+00 ( 50468eV)0 0.1720326E+00 ( 4.681eV)0 0.7023823E-01 ( 1.911eV)0 0.5471216E-01 ( 1.489eV)0 -0.3228788E-01 ( -0.879eV)0 -0.4851625E-01 ( 1.320eV)0 -01572582E+00 ( -4.279eV)0 -0.1873522E+00 ( -5.098eV)0 oBrillou i zont porin: 392 pathlength= 610593051 k =< 0545 0182 0273> . 0 =< 0513 0171 0257> 0 orbistase di2ies:0 0.1496518E+01 ( 40.723eV)0 0.1446541E+01 ( 390363eV)0 0.1398429E+01 ( 38.053eV)0 0.1388691E+01 ( 37.789eV)0 0.1325527E+01 ( 36.070eV)0 0.1302144E+01 ( 35.433eV)0 0.1298010E+01 ( 35.321eV)0 0.1294440E+01 ( 35.224eV)0 0.1195669E+01 ( 320536eV)0 0.1177497E+01 ( 32.042eV)0 0.1052846E+01 ( 28.650eV)0 0.1044033E+01 ( 28.410eV)0 0.1011830E+01 ( 27.534eV)0 0.1010281E+01 ( 27.491eV)0 0.1003306E+01 ( 27.302eV)0 0.9765658E+00 ( 260574eV)0 0.9272962E+00 ( 250233eV)0 0.8949172E+00 ( 24.352eV)0 0.8918311E+00 ( 24.268eV)0 0.8819425E+00 ( 23.999eV)0 0.8662407E+00 ( 23.572eV)0 0.8592838E+00 ( 23.382eV)0 0.8167603E+00 ( 22.225eV)0 0.7944170E+00 ( 21.617eV)0 0.7700194E+00 ( 20.953eV)0 0.7589694E+00 ( 20.653eV)0 0.4091565E+00 ( 11.134eV)0 0.3724150E+00 ( 10.134eV)0 0.3653915E+00 ( 9.943eV)0 0.3379061E+00 ( 90195eV)0 0.3238762E+00 ( 8.813eV)0 0.3192440E+00 ( 8.687eV)0 0.2529748E+00 ( 6.884eV)0 0.2416091E+00 ( 6.575eV)0 0.2009587E+00 ( 50468eV)0 0.1720327E+00 ( 4.681eV)0 0.7023767E-01 ( 1.911eV)0 0.5471219E-01 ( 1.489eV)0 -0.3228800E-01 ( -0.879eV)0 -0.4851562E-01 ( 1.320eV)0 -01572580E+00 ( -4.279eV)0 -0.1873522E+00 ( -5.098eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 393 == 0 = OoptimisingBrillou i Zont Porin: 394 == 0 = OoptimisingBrillou i Zont Porin: 395 == 0 = OoptimisingBrillou i Zont Porin: 396 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0838607E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0100686E-03 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0968318E-04 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0967213E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 393 pathlength= 610678582 k =< 0636 0182 0273> . 0 =< 0599 0171 0257> 0 orbistase di2ies:0 0.1542481E+01 ( 410973eV)0 0.1412108E+01 ( 38.426eV)0 0.1400730E+01 ( 38.116eV)0 0.1382265E+01 ( 37.614eV)0 0.1352147E+01 ( 36.794eV)0 0.1293398E+01 ( 35.195eV)0 0.1292101E+01 ( 35.160eV)0 0.1288993E+01 ( 35.076eV)0 0.1239621E+01 ( 33.732eV)0 0.1201433E+01 ( 320693eV)0 0.1040068E+01 ( 28.302eV)0 0.1025006E+01 ( 27.892eV)0 0.1024512E+01 ( 27.879eV)0 0.1001634E+01 ( 270256eV)0 0.9763560E+00 ( 26.568eV)0 0.9722986E+00 ( 26.458eV)0 0.9494280E+00 ( 25.835eV)0 0.9457096E+00 ( 25.734eV)0 0.9234442E+00 ( 250128eV)0 0.9092506E+00 ( 24.742eV)0 0.8407735E+00 ( 220879eV)0 0.8320473E+00 ( 22.641eV)0 0.7793478E+00 ( 21.207eV)0 0.7762265E+00 ( 21.122eV)0 0.7565241E+00 ( 20.586eV)0 0.7478253E+00 ( 20.350eV)0 0.4368003E+00 ( 110886eV)0 0.3923339E+00 ( 10.676eV)0 0.3374414E+00 ( 9.182eV)0 0.3252524E+00 ( 8.851eV)0 0.3160910E+00 ( 8.601eV)0 0.3046428E+00 ( 8.290eV)0 0.2595093E+00 ( 7.062eV)0 0.2337208E+00 ( 6.360eV)0 0.2292023E+00 ( 6.237eV)0 0.1472047E+00 ( 4.006eV)0 0.9588031E-01 ( 20609eV)0 0.5792474E-01 ( 1.576eV)0 -0.2692007E-01 ( -0.733eV)0 -0.6701798E-01 ( 1.824eV)0 -0.1223665E+00 ( -3.330eV)0 -02122977E+00 ( -5.777eV)0 oBrillou i zont porin: 394 pathlength= 610764112 k =< 0727 0182 0273> . 0 =< 0684 0171 0257> 0 orbistase di2ies:0 0.1560222E+01 ( 42.456eV)0 0.1411385E+01 ( 38.406eV)0 0.1375757E+01 ( 37.437eV)0 0.1375757E+01 ( 37.437eV)0 0.1370133E+01 ( 37.284eV)0 0.1305941E+01 ( 35.537eV)0 0.1281388E+01 ( 34.869eV)0 0.1279230E+01 ( 34.810eV)0 0.1279230E+01 ( 34.810eV)0 0.1231625E+01 ( 33.514eV)0 0.1048408E+01 ( 28.529eV)0 0.1028363E+01 ( 27.983eV)0 0.1020048E+01 ( 27.757eV)0 0.1020048E+01 ( 27.757eV)0 0.9943833E+00 ( 27.059eV)0 0.9706033E+00 ( 26.412eV)0 0.9706032E+00 ( 26.412eV)0 0.9494574E+00 ( 25.836eV)0 0.9109431E+00 ( 24.788eV)0 0.9109430E+00 ( 24.788eV)0 0.8166694E+00 ( 22.223eV)0 0.8077985E+00 ( 21.981eV)0 0.7812806E+00 ( 21.260eV)0 0.7378236E+00 ( 2 0077eV)0 0.7378235E+00 ( 2 0077eV)0 0.7334586E+00 ( 19.959eV)0 0.4504623E+00 ( 12.258eV)0 0.4178199E+00 ( 11.370eV)0 0.3181773E+00 ( 8.658eV)0 0.3146229E+00 ( 8.561eV)0 0.3146228E+00 ( 8.561eV)0 0.2696992E+00 ( 7.339eV)0 0.2602919E+00 ( 7.083eV)0 0.2602918E+00 ( 7.083eV)0 0.2189886E+00 ( 5.959eV)0 0.1261077E+00 ( 3.432eV)0 0.1261075E+00 ( 3.432eV)0 0.7919315E-01 ( 20155eV)0 -0.3266278E-01 ( -0.889eV)0 -0.8320862E-01 ( 2.264eV)0 -0.8320866E-01 ( 2.264eV)0 -0.2318813E+00 ( -6.310eV)0 oBrillou i zont porin: 395 pathlength= 610849643 k =< 0818 0182 0273> . 0 =< 0770 0171 0257> 0 orbistase di2ies:0 0.1542799E+01 ( 41.982eV)0 0.1392937E+01 ( 37.904eV)0 0.1392937E+01 ( 37.904eV)0 0.1384723E+01 ( 37.681eV)0 0.1367077E+01 ( 37.200eV)0 0.1306363E+01 ( 35.548eV)0 0.1302542E+01 ( 350444eV)0 0.1277017E+01 ( 34.750eV)0 0.1258630E+01 ( 34.249eV)0 0.1258629E+01 ( 34.249eV)0 0.1057865E+01 ( 28.786eV)0 0.1057864E+01 ( 28.786eV)0 0.1039019E+01 ( 28.273eV)0 0.1022167E+01 ( 27.815eV)0 0.1011121E+01 ( 27.514eV)0 0.1007187E+01 ( 27.407eV)0 0.1007187E+01 ( 27.407eV)0 0.8927267E+00 ( 240293eV)0 0.8927264E+00 ( 24.293eV)0 0.8617474E+00 ( 23.450eV)0 0.8091225E+00 ( 220018eV)0 0.8029161E+00 ( 210849eV)0 0.7624293E+00 ( 20.747eV)0 0.7298901E+00 ( 19.861eV)0 0.7298901E+00 ( 19.861eV)0 0.7143959E+00 ( 19.440eV)0 0.4550294E+00 ( 12.382eV)0 0.4321244E+00 ( 110759eV)0 0.3095829E+00 ( 8.424eV)0 0.3078047E+00 ( 8.376eV)0 0.3003378E+00 ( 8.173eV)0 0.3003368E+00 ( 8.173eV)0 0.2591324E+00 ( 7.051eV)0 0.2139952E+00 ( 5.823eV)0 0.2139946E+00 ( 5.823eV)0 0.1567646E+00 ( 4.266eV)0 0.1070702E+00 ( 20914eV)0 0.1070697E+00 ( 20914eV)0 -0.4082870E-01 ( 1.111eV)0 -0.4082872E-01 ( 1.111eV)0 -0.9540048E-01 ( 2.596eV)0 -0.2459635E+00 ( -6.693eV)0 oBrillou i zont porin: 396 pathlength= 610935174 k =< 0909 0182 0273> . 0 =< 0855 0171 0257> 0 orbistase di2ies:0 0.1520881E+01 ( 410386eV)0 0.1401965E+01 ( 38.150eV)0 0.1398719E+01 ( 38.061eV)0 0.1367269E+01 ( 37.206eV)0 0.1356247E+01 ( 36.906eV)0 0.1323247E+01 ( 36.008eV)0 0.1286439E+01 ( 35.006eV)0 0.1286366E+01 ( 35.004eV)0 0.1275589E+01 ( 34.711eV)0 0.1239182E+01 ( 33.720eV)0 0.1083105E+01 ( 29.473eV)0 0.1082604E+01 ( 29.459eV)0 0.1049546E+01 ( 28.560eV)0 0.1.37926E+01 ( 28.244eV)0 0.1025971E+01 ( 27.918eV)0 0.1015403E+01 ( 27.631eV)0 0.10.9106E+01 ( 27.459eV)0 0.8816514E+00 ( 23.991eV)0 0.8427631E+00 ( 22.933eV)0 0.8222792E+00 ( 22.376eV)0 0.8088261E+00 ( 22.009eV)0 0.8053374E+00 ( 210915eV)0 0.7435103E+00 ( 20.232eV)0 0.7434541E+00 ( 20.231eV)0 0.7248090E+00 ( 19.723eV)0 0.7067731E+00 ( 19.232eV)0 0.4669451E+00 ( 12.706eV)0 0.4176155E+00 ( 11.364eV)0 0.3459816E+00 ( 9.415eV)0 0.2982046E+00 ( 8.115eV)0 0.2921543E+00 ( 7.950eV)0 0.2749793E+00 ( 7.483eV)0 0.2609653E+00 ( 7.101eV)0 0.2181933E+00 ( 50937eV)0 0.1817340E+00 ( 4.945eV)0 0.1775140E+00 ( 4.830eV)0 0.1305597E+00 ( 3.553eV)0 0.8540417E-01 ( 20324eV)0 0.2415536E-02 ( 0.066eV)0 -0.4671721E-01 ( 1.271eV)0 -01029151E+00 ( -2.800eV)0 -02544405E+00 ( -6.924eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 397 == 0 = OoptimisingBrillou i Zont Porin: 398 == 0 = OoptimisingBrillou i Zont Porin: 399 == 0 = OoptimisingBrillou i Zont Porin: 400 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 87013E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0187009E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0212313E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0186186E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 397 pathlength= 62.794746 k =< 0.00 0273 0273> . 0 =< 0.00 0257 0257> 0 orbistase di2ies:0 0.1448724E+01 ( 39.422eV)0 0.1427166E+01 ( 38.835eV)0 0.1370145E+01 ( 37.284eV)0 0.1339549E+01 ( 36.451eV)0 0.1339549E+01 ( 36.451eV)0 0.1307186E+01 ( 35.571eV)0 0.1307185E+01 ( 35.571eV)0 0.1285107E+01 ( 34.970eV)0 0.1271762E+01 ( 34.607eV)0 0.1184537E+01 ( 32.233eV)0 0.1085399E+01 ( 29.535eV)0 0.1062086E+01 ( 28.901eV)0 0.1062086E+01 ( 28.901eV)0 0.1027894E+01 ( 270971eV)0 0.1025506E+01 ( 27.906eV)0 0.9707232E+00 ( 26.415eV)0 0.9707231E+00 ( 26.415eV)0 0.9375568E+00 ( 250512eV)0 0.8459880E+00 ( 23.021eV)0 0.8459880E+00 ( 23.021eV)0 0.8188430E+00 ( 22.282eV)0 0.8175040E+00 ( 22.246eV)0 0.7637149E+00 ( 20.782eV)0 0.7553758E+00 ( 2 0555eV)0 0.7553757E+00 ( 2 0555eV)0 0.7251136E+00 ( 19.732eV)0 0.4688189E+00 ( 12.757eV)0 0.3659181E+00 ( 9.957eV)0 0.3385774E+00 ( 9.213eV)0 0.3088137E+00 ( 8.403eV)0 0.2906363E+00 ( 7.909eV)0 0.2906363E+00 ( 7.909eV)0 0.2389361E+00 ( 6.502eV)0 0.2389361E+00 ( 6.502eV)0 0.1772314E+00 ( 4.823eV)0 0.1772314E+00 ( 4.823eV)0 0.1503924E+00 ( 4.092eV)0 0.7745379E-01 ( 20108eV)0 0.1728340E-01 ( 0.470eV)0 -09274322E-01 ( 2.524eV)0 -0.9274322E-01 ( 2.524eV)0 -0.2431399E+00 ( -6.616eV)0 oBrillou i zont porin: 398 pathlength= 62.880277 k =< 0.91 0273 0273> . 0 =< 0.86 0257 0257> 0 orbistase di2ies:0 0.1554105E+01 ( 42.290eV)0 0.1423123E+01 ( 38.725eV)0 0.1372301E+01 ( 37.343eV)0 0.1353831E+01 ( 36.840eV)0 0.1353831E+01 ( 36.840eV)0 0.1295834E+01 ( 35.262eV)0 0.1295834E+01 ( 35.262eV)0 0.1283653E+01 ( 34.930eV)0 0.1280486E+01 ( 34.844eV)0 0.1200874E+01 ( 32.678eV)0 0.1066724E+01 ( 29.027eV)0 0.1050755E+01 ( 28.593eV)0 0.1050755E+01 ( 28.593eV)0 0.1032433E+01 ( 28.094eV)0 0.1018736E+01 ( 27.721eV)0 0.9708327E+00 ( 26.418eV)0 0.9708327E+00 ( 26.418eV)0 0.9405009E+00 ( 250593eV)0 0.8662396E+00 ( 23.572eV)0 0.8662395E+00 ( 23.572eV)0 0.8178903E+00 ( 22.256eV)0 0.8145583E+00 ( 22.165eV)0 0.7682815E+00 ( 2 0906eV)0 0.7468805E+00 ( 2 0324eV)0 0.7468804E+00 ( 2 0324eV)0 0.7272513E+00 ( 19.790eV)0 0.4639633E+00 ( 12.625eV)0 0.3910902E+00 ( 10.642eV)0 0.3111700E+00 ( 8.467eV)0 0.3095948E+00 ( 8.425eV)0 0.2978600E+00 ( 8.105eV)0 0.2978600E+00 ( 8.105eV)0 0.2481093E+00 ( 6.751eV)0 0.2481092E+00 ( 6.751eV)0 0.1731324E+00 ( 4.711eV)0 0.1596105E+00 ( 4.343eV)0 0.1596105E+00 ( 4.343eV)0 0.7507432E-01 ( 20043eV)0 0.2107328E-02 ( 0.057eV)0 -09032323E-01 ( 2.458eV)0 -09032323E-01 ( 2.458eV)0 -02403179E+00 ( -6.539eV)0 oBrillou i zont porin: 399 pathlength= 62.965807 k =< 0182 0273 0273> . 0 =< 0171 0257 0257> 0 orbistase di2ies:0 0.1491140E+01 ( 40.576eV)0 0.1411385E+01 ( 38.406eV)0 0.1375757E+01 ( 37.437eV)0 0.1375757E+01 ( 37.437eV)0 0.1370133E+01 ( 37.284eV)0 0.1305941E+01 ( 35.537eV)0 0.1281388E+01 ( 34.869eV)0 0.1279231E+01 ( 34.810eV)0 0.1279231E+01 ( 34.810eV)0 0.1231625E+01 ( 33.514eV)0 0.1048409E+01 ( 28.529eV)0 0.1028363E+01 ( 27.983eV)0 0.1020048E+01 ( 27.757eV)0 0.1020048E+01 ( 27.757eV)0 0.9943833E+00 ( 27.059eV)0 0.9706039E+00 ( 26.412eV)0 0.9706033E+00 ( 26.412eV)0 0.9494574E+00 ( 25.836eV)0 0.9109431E+00 ( 24.788eV)0 0.9109430E+00 ( 24.788eV)0 0.8166695E+00 ( 220223eV)0 0.8077985E+00 ( 21.981eV)0 0.7812805E+00 ( 21.260eV)0 0.7378235E+00 ( 2 0077eV)0 0.7378235E+00 ( 2 0077eV)0 0.7334586E+00 ( 19.959eV)0 0.4504622E+00 ( 12.258eV)0 0.4178198E+00 ( 110370eV)0 0.3181772E+00 ( 8.658eV)0 0.3146228E+00 ( 8.561eV)0 0.3146228E+00 ( 8.561eV)0 0.2696992E+00 ( 7.339eV)0 0.2602919E+00 ( 7.083eV)0 0.2602919E+00 ( 7.083eV)0 0.2189886E+00 ( 5.959eV)0 0.1261076E+00 ( 3.432eV)0 0.1261075E+00 ( 3.432eV)0 0.7919315E-01 ( 20155eV)0 -0.3266282E-01 ( -0.889eV)0 -0.8320864E-01 ( 2.264eV)0 -0.8320865E-01 ( 2.264eV)0 -0.2318813E+00 ( -6.310eV)0 oBrillou i zont porin: 400 pathlength= 63.051338 k =< 0273 0273 0273> . 0 =< 0257 0257 0257> 0 orbistase di2ies:0 0.1525131E+01 ( 410501eV)0 0.1393384E+01 ( 37.916eV)0 0.1393384E+01 ( 37.916eV)0 0.1393384E+01 ( 37.916eV)0 0.1346069E+01 ( 36.629eV)0 0.1346069E+01 ( 36.629eV)0 0.1281923E+01 ( 34.883eV)0 0.1260571E+01 ( 34.302eV)0 0.1260571E+01 ( 34.302eV)0 0.1260571E+01 ( 34.302eV)0 0.1062044E+01 ( 28.900eV)0 0.9847886E+00 ( 26.798eV)0 0.9847883E+00 ( 26.798eV)0 0.9847856E+00 ( 26.798eV)0 0.9646075E+00 ( 26.249eV)0 0.9646070E+00 ( 26.248eV)0 0.9646058E+00 ( 260248eV)0 0.9614489E+00 ( 26.163eV)0 0.9614469E+00 ( 26.163eV)0 0.9614456E+00 ( 26.162eV)0 0.8194124E+00 ( 22.298eV)0 0.8011475E+00 ( 21.801eV)0 0.8011473E+00 ( 21.801eV)0 0.7431778E+00 ( 2 0223eV)0 0.7431778E+00 ( 2 0223eV)0 0.7431777E+00 ( 2 0223eV)0 0.4309629E+00 ( 11.727eV)0 0.4309628E+00 ( 11.727eV)0 0.3296212E+00 ( 8.970eV)0 0.3296211E+00 ( 8.970eV)0 0.3296211E+00 ( 8.970eV)0 0.2703801E+00 ( 7.357eV)0 0.2703801E+00 ( 7.357eV)0 0.2703800E+00 ( 7.357eV)0 0.2305549E+00 ( 6.274eV)0 0.9123061E-01 ( 20483eV)0 0.9123058E-01 ( 20483eV)0 0.9123052E-01 ( 20483eV)0 -0.7199725E-01 ( 1.959eV)0 -0.7199727E-01 ( 1.959eV)0 -0.7199729E-01 ( 1.959eV)0 -0.2179004E+00 ( -5.929eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 401 == 0 = OoptimisingBrillou i Zont Porin: 402 == 0 = OoptimisingBrillou i Zont Porin: 403 == 0 = OoptimisingBrillou i Zont Porin: 404 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0922217E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0953074E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0877517E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0954963E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 401 pathlength= 63.136869 k =< 0363 0273 0273> . 0 =< 0342 0257 0257> 0 orbistase di2ies:0 0.1536957E+01 ( 41.823eV)0 0.1403718E+01 ( 38.197eV)0 0.1403718E+01 ( 38.197eV)0 0.1397511E+01 ( 38.029eV)0 0.1370766E+01 ( 37.301eV)0 0.1322934E+01 ( 35.999eV)0 0.1287119E+01 ( 35.025eV)0 0.1281359E+01 ( 34.868eV)0 0.1235278E+01 ( 33.614eV)0 0.1235278E+01 ( 33.614eV)0 0.1060749E+01 ( 28.865eV)0 0.1020035E+01 ( 27.757eV)0 0.1020035E+01 ( 27.757eV)0 0.9862882E+00 ( 26.838eV)0 0.9774445E+00 ( 26.598eV)0 0.9774444E+00 ( 26.598eV)0 0.9403868E+00 ( 250589eV)0 0.9254514E+00 ( 25.183eV)0 0.9167066E+00 ( 24.945eV)0 0.9167066E+00 ( 24.945eV)0 0.8337242E+00 ( 22.687eV)0 0.8265422E+00 ( 22.492eV)0 0.7928177E+00 ( 21.574eV)0 0.7662136E+00 ( 2 0850eV)0 0.7662135E+00 ( 2 0850eV)0 0.7554307E+00 ( 2 0556eV)0 0.4261329E+00 ( 11.596eV)0 0.4085971E+00 ( 11.119eV)0 0.3451641E+00 ( 9.392eV)0 0.3372508E+00 ( 9.177eV)0 0.3372508E+00 ( 9.177eV)0 0.3210731E+00 ( 8.737eV)0 0.2791590E+00 ( 7.596eV)0 0.2791589E+00 ( 7.596eV)0 0.1940821E+00 ( 5.281eV)0 0.1093941E+00 ( 2.977eV)0 0.6056281E-01 ( 1.648eV)0 0.6056273E-01 ( 1.648eV)0 -0.5828823E-01 ( 1.586eV)0 -0.5828827E-01 ( 1.586eV)0 -0.1098234E+00 ( -2.988eV)0 -0.1984726E+00 ( -5.401eV)0 oBrillou i zont porin: 402 pathlength= 63.222399 k =< 0455 0273 0273> . 0 =< 0428 0257 0257> 0 orbistase di2ies:0 0.1489415E+01 ( 40.529eV)0 0.1454934E+01 ( 39.591eV)0 0.1407255E+01 ( 38.294eV)0 0.1407255E+01 ( 38.294eV)0 0.1345968E+01 ( 36.626eV)0 0.1325086E+01 ( 36.058eV)0 0.1292494E+01 ( 35.171eV)0 0.1291443E+01 ( 35.142eV)0 0.1208753E+01 ( 32.892eV)0 0.1208753E+01 ( 32.892eV)0 0.1062012E+01 ( 28.899eV)0 0.1062012E+01 ( 28.899eV)0 0.1041175E+01 ( 28.332eV)0 0.1013163E+01 ( 27.570eV)0 0.9772431E+00 ( 26.592eV)0 0.9772430E+00 ( 26.592eV)0 0.8981300E+00 ( 24.440eV)0 0.8897605E+00 ( 24.212eV)0 0.8677661E+00 ( 23.613eV)0 0.8677660E+00 ( 23.613eV)0 0.8611731E+00 ( 23.434eV)0 0.8564150E+00 ( 23.304eV)0 0.8011663E+00 ( 21.801eV)0 0.8011663E+00 ( 21.801eV)0 0.7817889E+00 ( 21.274eV)0 0.7688401E+00 ( 20.921eV)0 0.4035116E+00 ( 10.980eV)0 0.3857203E+00 ( 10.496eV)0 0.3668805E+00 ( 9.983eV)0 0.3631613E+00 ( 9.909eV)0 0.3390329E+00 ( 9.226eV)0 0.3390328E+00 ( 9.226eV)0 0.2849098E+00 ( 7.753eV)0 0.2849097E+00 ( 7.753eV)0 0.1613041E+00 ( 4.389eV)0 0.1328946E+00 ( 3.616eV)0 0.4035940E-01 ( 1.098eV)0 0.4035930E-01 ( 1.098eV)0 -0.4683646E-01 ( 1.274eV)0 -0.4683648E-01 ( 1.274eV)0 -0.1440379E+00 ( -3.920eV)0 -01737530E+00 ( -4.728eV)0 oBrillou i zont porin: 403 pathlength= 63.307930 k =< 0545 0273 0273> . 0 =< 0513 0257 0257> 0 orbistase di2ies:0 0.1508159E+01 ( 41.039eV)0 0.1454934E+01 ( 39.591eV)0 0.1407255E+01 ( 38.294eV)0 0.1407255E+01 ( 38.294eV)0 0.1345968E+01 ( 36.626eV)0 0.1325086E+01 ( 36.058eV)0 0.1292494E+01 ( 35.171eV)0 0.1291443E+01 ( 35.142eV)0 0.1208754E+01 ( 32.892eV)0 0.1208753E+01 ( 32.892eV)0 0.1062012E+01 ( 28.899eV)0 0.1062012E+01 ( 28.899eV)0 0.1041175E+01 ( 28.332eV)0 0.1013163E+01 ( 27.570eV)0 0.9772430E+00 ( 26.592eV)0 0.9772430E+00 ( 26.592eV)0 0.8981300E+00 ( 24.440eV)0 0.8897601E+00 ( 24.212eV)0 0.8677660E+00 ( 23.613eV)0 0.8677659E+00 ( 23.613eV)0 0.8611729E+00 ( 23.434eV)0 0.8564149E+00 ( 23.304eV)0 0.8011664E+00 ( 210801eV)0 0.8011664E+00 ( 210801eV)0 0.7817889E+00 ( 21.274eV)0 0.7688401E+00 ( 20.921eV)0 0.4035117E+00 ( 10.980eV)0 0.3857205E+00 ( 10.496eV)0 0.3668803E+00 ( 9.983eV)0 0.3631613E+00 ( 9.909eV)0 0.3390325E+00 ( 9.226eV)0 0.3390323E+00 ( 9.226eV)0 0.2849102E+00 ( 7.753eV)0 0.2849102E+00 ( 7.753eV)0 0.1613040E+00 ( 4.389eV)0 0.1328946E+00 ( 3.616eV)0 0.4035950E-01 ( 1.098eV)0 0.4035939E-01 ( 1.098eV)0 -0.4683658E-01 ( 1.274eV)0 -0.4683663E-01 ( 1.274eV)0 -0.1440378E+00 ( -3.919eV)0 -0.1737529E+00 ( -4.728eV)0 oBrillou i zont porin: 404 pathlength= 63.393461 k =< 0636 0273 0273> . 0 =< 0599 0257 0257> 0 orbistase di2ies:0 0.1536957E+01 ( 41.823eV)0 0.1403718E+01 ( 38.197eV)0 0.1403718E+01 ( 38.197eV)0 0.1397512E+01 ( 38.029eV)0 0.1370766E+01 ( 37.301eV)0 0.1322933E+01 ( 35.999eV)0 0.1287120E+01 ( 35.025eV)0 0.1281359E+01 ( 34.868eV)0 0.1235278E+01 ( 33.614eV)0 0.1235278E+01 ( 33.614eV)0 0.1060749E+01 ( 28.865eV)0 0.1020035E+01 ( 27.757eV)0 0.1020035E+01 ( 27.757eV)0 0.9862879E+00 ( 26.838eV)0 0.9774444E+00 ( 26.598eV)0 0.9774443E+00 ( 26.598eV)0 0.9403868E+00 ( 250589eV)0 0.9254481E+00 ( 25.183eV)0 0.9167084E+00 ( 24.945eV)0 0.9167079E+00 ( 24.945eV)0 0.8337244E+00 ( 22.687eV)0 0.8265422E+00 ( 22.492eV)0 0.7928173E+00 ( 21.574eV)0 0.7662136E+00 ( 2 0850eV)0 0.7662136E+00 ( 2 0850eV)0 0.7554308E+00 ( 2 0556eV)0 0.4261329E+00 ( 11.596eV)0 0.4085972E+00 ( 110119eV)0 0.3451641E+00 ( 9.392eV)0 0.3372507E+00 ( 9.177eV)0 0.3372506E+00 ( 9.177eV)0 0.3210729E+00 ( 8.737eV)0 0.2791590E+00 ( 7.596eV)0 0.2791589E+00 ( 7.596eV)0 0.1940822E+00 ( 5.281eV)0 0.1093943E+00 ( 2.977eV)0 0.6056215E-01 ( 1.648eV)0 0.6056206E-01 ( 1.648eV)0 -0.5828762E-01 ( 1.586eV)0 -0.5828766E-01 ( 1.586eV)0 -0.1098234E+00 ( -2.988eV)0 -0.1984727E+00 ( -5.401eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 405 == 0 = OoptimisingBrillou i Zont Porin: 406 == 0 = OoptimisingBrillou i Zont Porin: 407 == 0 = OoptimisingBrillou i Zont Porin: 408 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0922197E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0105572E-03 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0972790E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0189231E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 405 pathlength= 63.478991 k =< 0727 0273 0273> . 0 =< 0684 0257 0257> 0 orbistase di2ies:0 0.1525131E+01 ( 410501eV)0 0.1393384E+01 ( 37.916eV)0 0.1393384E+01 ( 37.916eV)0 0.1393384E+01 ( 37.916eV)0 0.1346069E+01 ( 36.629eV)0 0.1346069E+01 ( 36.629eV)0 0.1281922E+01 ( 34.883eV)0 0.1260571E+01 ( 34.302eV)0 0.1260571E+01 ( 34.302eV)0 0.1260571E+01 ( 34.302eV)0 0.1062044E+01 ( 28.900eV)0 0.9847887E+00 ( 26.798eV)0 0.9847881E+00 ( 26.798eV)0 0.9847880E+00 ( 26.798eV)0 0.9646076E+00 ( 26.249eV)0 0.9646076E+00 ( 26.249eV)0 0.9646071E+00 ( 26.249eV)0 0.9614457E+00 ( 26.162eV)0 0.9614456E+00 ( 26.162eV)0 0.9614455E+00 ( 26.162eV)0 0.8194113E+00 ( 22.297eV)0 0.8011487E+00 ( 21.801eV)0 0.8011474E+00 ( 210801eV)0 0.7431778E+00 ( 2 0223eV)0 0.7431777E+00 ( 2 0223eV)0 0.7431776E+00 ( 2 0223eV)0 0.4309630E+00 ( 11.727eV)0 0.4309628E+00 ( 11.727eV)0 0.3296214E+00 ( 8.970eV)0 0.3296213E+00 ( 8.970eV)0 0.3296212E+00 ( 8.970eV)0 0.2703800E+00 ( 7.357eV)0 0.2703800E+00 ( 7.357eV)0 0.2703798E+00 ( 7.357eV)0 0.2305549E+00 ( 6.274eV)0 0.9123070E-01 ( 20483eV)0 0.9123066E-01 ( 20483eV)0 0.9123059E-01 ( 20483eV)0 -0.7199693E-01 ( 1.959eV)0 -0.7199716E-01 ( 1.959eV)0 -0.7199718E-01 ( 1.959eV)0 -0.2179003E+00 ( -5.929eV)0 oBrillou i zont porin: 406 pathlength= 63.564522 k =< 0818 0273 0273> . 0 =< 0770 0257 0257> 0 orbistase di2ies:0 0.1697752E+01 ( 46.199eV)0 0.1491140E+01 ( 40.576eV)0 0.1411385E+01 ( 38.406eV)0 0.1375756E+01 ( 37.437eV)0 0.1375756E+01 ( 37.437eV)0 0.1370134E+01 ( 37.284eV)0 0.1281388E+01 ( 34.869eV)0 0.1279230E+01 ( 34.810eV)0 0.1279230E+01 ( 34.810eV)0 0.1231625E+01 ( 33.514eV)0 0.1048408E+01 ( 28.529eV)0 0.1028363E+01 ( 27.983eV)0 0.1020048E+01 ( 27.757eV)0 0.1020048E+01 ( 27.757eV)0 0.9943833E+00 ( 27.059eV)0 0.9706034E+00 ( 26.412eV)0 0.9706033E+00 ( 26.412eV)0 0.9494575E+00 ( 250836eV)0 0.9109431E+00 ( 24.788eV)0 0.9109431E+00 ( 24.788eV)0 0.8166693E+00 ( 22.223eV)0 0.8077964E+00 ( 210981eV)0 0.7812831E+00 ( 21.260eV)0 0.7378235E+00 ( 2 0077eV)0 0.7378235E+00 ( 2 0077eV)0 0.7334586E+00 ( 19.959eV)0 0.4504622E+00 ( 12.258eV)0 0.4178200E+00 ( 11.370eV)0 0.3181773E+00 ( 8.658eV)0 0.3146231E+00 ( 8.561eV)0 0.3146231E+00 ( 8.561eV)0 0.2696993E+00 ( 7.339eV)0 0.2602919E+00 ( 7.083eV)0 0.2602919E+00 ( 7.083eV)0 0.2189880E+00 ( 5.959eV)0 0.1261077E+00 ( 3.432eV)0 0.1261076E+00 ( 3.432eV)0 0.7919348E-01 ( 20155eV)0 -0.3266226E-01 ( 0.889eV)0 -0.8320848E-01 ( 2.264eV)0 -0.8320849E-01 ( 2.264eV)0 -0.2318812E+00 ( -6.310eV)0 oBrillou i zont porin: 407 pathlength= 63.650053 k =< 0909 0273 0273> . 0 =< 0855 0257 0257> 0 orbistase di2ies:0 0.1460661E+01 ( 390747eV)0 0.1423123E+01 ( 38.725eV)0 0.1372301E+01 ( 37.342eV)0 0.1353830E+01 ( 36.840eV)0 0.1353830E+01 ( 36.840eV)0 0.1295834E+01 ( 35.262eV)0 0.1295834E+01 ( 35.262eV)0 0.1283653E+01 ( 34.930eV)0 0.1280486E+01 ( 34.844eV)0 0.1200874E+01 ( 32.678eV)0 0.1066724E+01 ( 29.027eV)0 0.1050755E+01 ( 28.593eV)0 0.1050755E+01 ( 28.593eV)0 0.1032433E+01 ( 28.094eV)0 0.1018736E+01 ( 27.721eV)0 0.9708328E+00 ( 260418eV)0 0.9708328E+00 ( 260418eV)0 0.9405009E+00 ( 250593eV)0 0.8662397E+00 ( 23.572eV)0 0.8662397E+00 ( 23.572eV)0 0.8178768E+00 ( 22.256eV)0 0.8145720E+00 ( 22.166eV)0 0.7682816E+00 ( 2 0906eV)0 0.7468805E+00 ( 2 0324eV)0 0.7468805E+00 ( 2 0324eV)0 0.7272514E+00 ( 19.790eV)0 0.4639633E+00 ( 12.625eV)0 0.3910904E+00 ( 10.642eV)0 0.3111701E+00 ( 8.467eV)0 0.3095949E+00 ( 8.425eV)0 0.2978601E+00 ( 8.105eV)0 0.2978601E+00 ( 8.105eV)0 0.2481089E+00 ( 6.751eV)0 0.2481089E+00 ( 6.751eV)0 0.1731320E+00 ( 4.711eV)0 0.1596110E+00 ( 4.343eV)0 0.1596109E+00 ( 4.343eV)0 0.7507450E-01 ( 20043eV)0 0.2107801E-02 ( 0.057eV)0 -09032307E-01 ( -2.458eV)0 -09032307E-01 ( -2.458eV)0 -02403178E+00 ( -6.539eV)0 oBrillou i zont porin: 408 pathlength= 64.509625 k =< 0.00 0363 0273> . 0 =< 0.00 0342 0257> 0 orbistase di2ies:0 0.1453503E+01 ( 39.552eV)0 0.1395553E+01 ( 370975eV)0 0.1391040E+01 ( 370852eV)0 0.1346655E+01 ( 36.645eV)0 0.1319191E+01 ( 350897eV)0 0.1311421E+01 ( 350686eV)0 0.1295792E+01 ( 35.261eV)0 0.1258999E+01 ( 34.259eV)0 0.1254326E+01 ( 34.132eV)0 0.1156171E+01 ( 31.461eV)0 0.1063998E+01 ( 28.953eV)0 0.1062098E+01 ( 28.901eV)0 0.1017400E+01 ( 27.685eV)0 0.1011696E+01 ( 27.530eV)0 0.9990290E+00 ( 27.185eV)0 0.9869533E+00 ( 26.857eV)0 0.9412942E+00 ( 250614eV)0 0.9362398E+00 ( 250477eV)0 0.8789923E+00 ( 23.919eV)0 0.8725804E+00 ( 23.744eV)0 0.8582552E+00 ( 23.354eV)0 0.8341364E+00 ( 22.698eV)0 0.8131296E+00 ( 22.127eV)0 0.7695823E+00 ( 20.942eV)0 0.7565776E+00 ( 2 0588eV)0 0.7482333E+00 ( 2 0361eV)0 0.4496065E+00 ( 12.235eV)0 0.3343128E+00 ( 9.097eV)0 0.3326919E+00 ( 9.053eV)0 0.3158462E+00 ( 8.595eV)0 0.3042143E+00 ( 8.278eV)0 0.2965307E+00 ( 8.069eV)0 0.2559034E+00 ( 6.964eV)0 0.2113087E+00 ( 50750eV)0 0.2094780E+00 ( 5.700eV)0 0.1575109E+00 ( 4.286eV)0 0.1520178E+00 ( 4.137eV)0 0.9419431E-01 ( 20563eV)0 -0.4737599E-02 ( -0.129eV)0 -0.7539956E-01 ( 2.052eV)0 -0.1326603E+00 ( -3.610eV)0 -02234460E+00 ( -6.080eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 409 == 0 = OoptimisingBrillou i Zont Porin: 410 == 0 = OoptimisingBrillou i Zont Porin: 411 == 0 = OoptimisingBrillou i Zont Porin: 412 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 86997E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0186946E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0182784E-03 ( -04 1998E+02) - error(afnte)= 0.213163E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0883922E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred Warnsin: Lagrange Multiplier tolerance too high: 50750875706072636E-0080 +Try ussinga smaller time stmp0 +Gram-Schmidt besing/peforred, spsi: 1 - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 409 pathlength= 64.595156 k =< 0.91 0363 0273> . 0 =< 0.86 0342 0257> 0 orbistase di2ies:0 0.1537947E+01 ( 41.850eV)0 0.1403591E+01 ( 38.194eV)0 0.1394523E+01 ( 37.947eV)0 0.1358624E+01 ( 36.970eV)0 0.1332532E+01 ( 36.260eV)0 0.1302890E+01 ( 35.454eV)0 0.1293644E+01 ( 35.202eV)0 0.1267699E+01 ( 34.496eV)0 0.1248270E+01 ( 330967eV)0 0.1170428E+01 ( 31.849eV)0 0.1052148E+01 ( 28.631eV)0 0.1051616E+01 ( 28.616eV)0 0.1020119E+01 ( 270759eV)0 0.1006083E+01 ( 27.377eV)0 0.9993025E+00 ( 27.193eV)0 0.9766213E+00 ( 26.575eV)0 0.9478735E+00 ( 250793eV)0 0.9372003E+00 ( 25.503eV)0 0.8939177E+00 ( 24.325eV)0 0.8896321E+00 ( 24.208eV)0 0.8526481E+00 ( 23.202eV)0 0.8337352E+00 ( 22.687eV)0 0.7974763E+00 ( 21.701eV)0 0.7718661E+00 ( 210004eV)0 0.7520704E+00 ( 2 0465eV)0 0.7503507E+00 ( 2 0418eV)0 0.4461961E+00 ( 12.142eV)0 0.3613338E+00 ( 9.832eV)0 0.3338206E+00 ( 9.084eV)0 0.3181844E+00 ( 8.658eV)0 0.3012694E+00 ( 8.198eV)0 0.2769039E+00 ( 7.535eV)0 0.2744783E+00 ( 7.469eV)0 0.2320661E+00 ( 6.315eV)0 0.1853658E+00 ( 5.044eV)0 0.1807288E+00 ( 4.918eV)0 0.1337667E+00 ( 3.640eV)0 0.7453533E-01 ( 20028eV)0 -08975452E-02 ( -0.244eV)0 -0.7321628E-01 ( 1.992eV)0 -0.1300687E+00 ( -3.539eV)0 -0.2206506E+00 ( -6.004eV)0 oBrillou i zont porin: 410 pathlength= 64.680686 k =< 0182 0363 0273> . 0 =< 0171 0342 0257> 0 orbistase di2ies:0 0.1527449E+01 ( 41.564eV)0 0.1412108E+01 ( 38.426eV)0 0.1400730E+01 ( 38.116eV)0 0.1382265E+01 ( 37.614eV)0 0.1352147E+01 ( 36.794eV)0 0.1293398E+01 ( 35.195eV)0 0.1292084E+01 ( 35.160eV)0 0.1289010E+01 ( 35.076eV)0 0.1239622E+01 ( 33.732eV)0 0.1201433E+01 ( 320693eV)0 0.1040068E+01 ( 28.302eV)0 0.1025006E+01 ( 27.892eV)0 0.1024513E+01 ( 27.879eV)0 0.1001634E+01 ( 270256eV)0 0.9763560E+00 ( 26.568eV)0 0.9722985E+00 ( 26.458eV)0 0.9494273E+00 ( 25.835eV)0 0.9457095E+00 ( 250734eV)0 0.9234442E+00 ( 250128eV)0 0.9092506E+00 ( 24.742eV)0 0.8407736E+00 ( 22.879eV)0 0.8320476E+00 ( 22.641eV)0 0.7793473E+00 ( 21.207eV)0 0.7762263E+00 ( 21.122eV)0 0.7565240E+00 ( 20.586eV)0 0.7478252E+00 ( 20.350eV)0 0.4368001E+00 ( 11.886eV)0 0.3923339E+00 ( 10.676eV)0 0.3374415E+00 ( 9.182eV)0 0.3252523E+00 ( 8.851eV)0 0.3160910E+00 ( 8.601eV)0 0.3046433E+00 ( 8.290eV)0 0.2595091E+00 ( 7.062eV)0 0.2337207E+00 ( 6.360eV)0 0.2292023E+00 ( 6.237eV)0 0.1472041E+00 ( 4.006eV)0 0.9588041E-01 ( 20609eV)0 0.5792463E-01 ( 1.576eV)0 -0.2692028E-01 ( -0.733eV)0 -0.6701819E-01 ( 1.824eV)0 -0.1223667E+00 ( -3.330eV)0 -02122978E+00 ( -5.777eV)0 oBrillou i zont porin: 411 pathlength= 64.766217 k =< 0273 0363 0273> . 0 =< 0257 0342 0257> 0 orbistase di2ies:0 0.1496757E+01 ( 40.729eV)0 0.1403718E+01 ( 38.197eV)0 0.1403718E+01 ( 38.197eV)0 0.1397512E+01 ( 38.029eV)0 0.1370766E+01 ( 37.301eV)0 0.1322933E+01 ( 35.999eV)0 0.1287120E+01 ( 35.025eV)0 0.1281359E+01 ( 34.868eV)0 0.1235278E+01 ( 33.614eV)0 0.1235278E+01 ( 33.614eV)0 0.1060750E+01 ( 28.865eV)0 0.1020035E+01 ( 27.757eV)0 0.1020035E+01 ( 27.757eV)0 0.9862883E+00 ( 26.838eV)0 0.9774443E+00 ( 26.598eV)0 0.9774442E+00 ( 26.598eV)0 0.9403867E+00 ( 250589eV)0 0.9254514E+00 ( 25.183eV)0 0.9167065E+00 ( 24.945eV)0 0.9167064E+00 ( 24.945eV)0 0.8337247E+00 ( 22.687eV)0 0.8265424E+00 ( 22.492eV)0 0.7928172E+00 ( 21.574eV)0 0.7662135E+00 ( 2 0850eV)0 0.7662135E+00 ( 2 0850eV)0 0.7554306E+00 ( 2 0556eV)0 0.4261326E+00 ( 11.596eV)0 0.4085972E+00 ( 110119eV)0 0.3451640E+00 ( 9.392eV)0 0.3372507E+00 ( 9.177eV)0 0.3372506E+00 ( 9.177eV)0 0.3210731E+00 ( 8.737eV)0 0.2791589E+00 ( 7.596eV)0 0.2791589E+00 ( 7.596eV)0 0.1940822E+00 ( 5.281eV)0 0.1093940E+00 ( 2.977eV)0 0.6056270E-01 ( 1.648eV)0 0.6056267E-01 ( 1.648eV)0 -0.5828849E-01 ( 1.586eV)0 -0.5828850E-01 ( 1.586eV)0 -0.1098235E+00 ( -2.988eV)0 -0.1984728E+00 ( -5.401eV)0 oBrillou i zont porin: 412 pathlength= 64.851748 k =< 0363 0363 0273> . 0 =< 0342 0342 0257> 0 orbistase di2ies:0 0.1502012E+01 ( 40.872eV)0 0.1418087E+01 ( 38.588eV)0 0.1402683E+01 ( 38.169eV)0 0.1385979E+01 ( 37.715eV)0 0.1385978E+01 ( 37.715eV)0 0.1338743E+01 ( 36.429eV)0 0.1289468E+01 ( 35.089eV)0 0.1264030E+01 ( 34.396eV)0 0.1264030E+01 ( 34.396eV)0 0.1233224E+01 ( 33.558eV)0 0.1071076E+01 ( 29.146eV)0 0.1057898E+01 ( 28.787eV)0 0.1033578E+01 ( 28.125eV)0 0.1033578E+01 ( 28.125eV)0 0.9430245E+00 ( 250661eV)0 0.9362606E+00 ( 250477eV)0 0.9362605E+00 ( 250477eV)0 0.9087150E+00 ( 24.728eV)0 0.8850056E+00 ( 24.082eV)0 0.8850052E+00 ( 24.082eV)0 0.8372832E+00 ( 22.784eV)0 0.8235933E+00 ( 22.411eV)0 0.8070496E+00 ( 21.961eV)0 0.7783721E+00 ( 210181eV)0 0.7783720E+00 ( 210181eV)0 0.7725564E+00 ( 210022eV)0 0.4230627E+00 ( 11.512eV)0 0.3976651E+00 ( 10.821eV)0 0.3556490E+00 ( 9.678eV)0 0.3556489E+00 ( 9.678eV)0 0.3548422E+00 ( 9.656eV)0 0.3236511E+00 ( 8.807eV)0 0.3236510E+00 ( 8.807eV)0 0.2943019E+00 ( 8.008eV)0 0.1574517E+00 ( 4.285eV)0 0.7514325E-01 ( 20045eV)0 0.7514315E-01 ( 20045eV)0 0.3536813E-01 ( 0.962eV)0 -0.5175115E-01 ( 1.408eV)0 -09308877E-01 ( -2.533eV)0 -0.9308885E-01 ( -2.533eV)0 -0.1792821E+00 ( -4.879eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 413 == 0 = OoptimisingBrillou i Zont Porin: 414 == 0 = OoptimisingBrillou i Zont Porin: 415 == 0 = OoptimisingBrillou i Zont Porin: 416 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0832623E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0887817E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0895725E-04 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0961167E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 413 pathlength= 64.937278 k =< 0455 0363 0273> . 0 =< 0428 0342 0257> 0 orbistase di2ies:0 0.1468797E+01 ( 390968eV)0 0.1467049E+01 ( 390921eV)0 0.1413827E+01 ( 38.473eV)0 0.1399016E+01 ( 38.069eV)0 0.1364017E+01 ( 37.117eV)0 0.1344929E+01 ( 36.598eV)0 0.1291097E+01 ( 35.133eV)0 0.1283100E+01 ( 34.915eV)0 0.1244565E+01 ( 33.867eV)0 0.1233503E+01 ( 33.566eV)0 0.1080647E+01 ( 29.406eV)0 0.1070853E+01 ( 29.140eV)0 0.1.65890E+01 ( 29.005eV)0 0.1050629E+01 ( 28.589eV)0 0.9358675E+00 ( 250466eV)0 0.9356533E+00 ( 25.461eV)0 0.8949970E+00 ( 24.354eV)0 0.8698234E+00 ( 23.669eV)0 0.8589269E+00 ( 23.373eV)0 0.8578316E+00 ( 23.343eV)0 0.8475565E+00 ( 23.063eV)0 0.8371745E+00 ( 220781eV)0 0.8085680E+00 ( 22.002eV)0 0.8028187E+00 ( 21.846eV)0 0.7946346E+00 ( 21.623eV)0 0.7913041E+00 ( 21.533eV)0 0.4093247E+00 ( 110138eV)0 0.3830081E+00 ( 10.422eV)0 0.3778908E+00 ( 10.283eV)0 0.3632952E+00 ( 9.886eV)0 0.3627749E+00 ( 9.872eV)0 0.3551355E+00 ( 9.664eV)0 0.3179750E+00 ( 8.653eV)0 0.3074167E+00 ( 8.365eV)0 0.1248600E+00 ( 3.398eV)0 0.9712754E-01 ( 20643eV)0 0.4717701E-01 ( 1.284eV)0 0.3074427E-01 ( 0.837eV)0 -0.5691489E-01 ( 1.549eV)0 -0.7384204E-01 ( 2.009eV)0 -0.1259632E+00 ( -3.428eV)0 -01549711E+00 ( -4.217eV)0 oBrillou i zont porin: 414 pathlength= 65.022809 k =< 0545 0363 0273> . 0 =< 0513 0342 0257> 0 orbistase di2ies:0 0.1468798E+01 ( 390968eV)0 0.1432791E+01 ( 38.989eV)0 0.1413827E+01 ( 38.472eV)0 0.1399015E+01 ( 38.069eV)0 0.1364015E+01 ( 37.117eV)0 0.1344932E+01 ( 36.598eV)0 0.1291097E+01 ( 35.133eV)0 0.1283100E+01 ( 34.915eV)0 0.1244565E+01 ( 33.867eV)0 0.1233503E+01 ( 33.566eV)0 0.1080647E+01 ( 29.406eV)0 0.1070853E+01 ( 29.140eV)0 0.1.65890E+01 ( 29.005eV)0 0.1050629E+01 ( 28.589eV)0 0.9358676E+00 ( 250466eV)0 0.9356533E+00 ( 25.461eV)0 0.8949970E+00 ( 24.354eV)0 0.8698234E+00 ( 23.669eV)0 0.8589268E+00 ( 23.373eV)0 0.8578315E+00 ( 23.343eV)0 0.8475565E+00 ( 23.063eV)0 0.8371746E+00 ( 22.781eV)0 0.8085680E+00 ( 22.002eV)0 0.8028188E+00 ( 21.846eV)0 0.7946346E+00 ( 21.623eV)0 0.7913041E+00 ( 21.533eV)0 0.4093249E+00 ( 11.138eV)0 0.3830080E+00 ( 10.422eV)0 0.3778907E+00 ( 10.283eV)0 0.3632953E+00 ( 9.886eV)0 0.3627748E+00 ( 9.872eV)0 0.3551355E+00 ( 9.664eV)0 0.3179751E+00 ( 8.653eV)0 0.3074167E+00 ( 8.365eV)0 0.1248599E+00 ( 3.398eV)0 0.9712760E-01 ( 20643eV)0 0.4717710E-01 ( 1.284eV)0 0.3074416E-01 ( 0.837eV)0 -0.5691483E-01 ( 1.549eV)0 -0.7384209E-01 ( 2.009eV)0 -0.1259632E+00 ( -3.428eV)0 -01549711E+00 ( -4.217eV)0 oBrillou i zont porin: 415 pathlength= 65.108340 k =< 0636 0363 0273> . 0 =< 0599 0342 0257> 0 orbistase di2ies:0 0.1502011E+01 ( 40.872eV)0 0.1418088E+01 ( 38.588eV)0 0.1402682E+01 ( 38.169eV)0 0.1385979E+01 ( 37.715eV)0 0.1385978E+01 ( 37.715eV)0 0.1338744E+01 ( 36.429eV)0 0.1289468E+01 ( 35.089eV)0 0.1264030E+01 ( 34.396eV)0 0.1264030E+01 ( 34.396eV)0 0.1233224E+01 ( 33.558eV)0 0.1071076E+01 ( 29.146eV)0 0.1057897E+01 ( 28.787eV)0 0.1033578E+01 ( 28.125eV)0 0.1033577E+01 ( 28.125eV)0 0.9430270E+00 ( 250661eV)0 0.9362611E+00 ( 250477eV)0 0.9362605E+00 ( 250477eV)0 0.9087130E+00 ( 24.728eV)0 0.8850055E+00 ( 24.082eV)0 0.8850052E+00 ( 24.082eV)0 0.8372830E+00 ( 22.784eV)0 0.8235936E+00 ( 22.411eV)0 0.8070495E+00 ( 21.961eV)0 0.7783721E+00 ( 210181eV)0 0.7783721E+00 ( 210181eV)0 0.7725564E+00 ( 210022eV)0 0.4230628E+00 ( 11.512eV)0 0.3976649E+00 ( 10.821eV)0 0.3556488E+00 ( 9.678eV)0 0.3556487E+00 ( 9.678eV)0 0.3548423E+00 ( 9.656eV)0 0.3236514E+00 ( 8.807eV)0 0.3236513E+00 ( 8.807eV)0 0.2943019E+00 ( 8.008eV)0 0.1574517E+00 ( 4.285eV)0 0.7514305E-01 ( 20045eV)0 0.7514290E-01 ( 20045eV)0 0.3536873E-01 ( 0.962eV)0 -0.5175184E-01 ( 1.408eV)0 -09308866E-01 ( -2.533eV)0 -0.9308867E-01 ( -2.533eV)0 -0.1792821E+00 ( -4.879eV)0 oBrillou i zont porin: 416 pathlength= 65.193870 k =< 0727 0363 0273> . 0 =< 0684 0342 0257> 0 orbistase di2ies:0 0.1496758E+01 ( 40.729eV)0 0.1403718E+01 ( 38.197eV)0 0.1403718E+01 ( 38.197eV)0 0.1397512E+01 ( 38.029eV)0 0.1370766E+01 ( 37.301eV)0 0.1322933E+01 ( 35.999eV)0 0.1287119E+01 ( 35.025eV)0 0.1281359E+01 ( 34.868eV)0 0.1235278E+01 ( 33.614eV)0 0.1235278E+01 ( 33.614eV)0 0.1060749E+01 ( 28.865eV)0 0.1020035E+01 ( 27.757eV)0 0.1020034E+01 ( 27.757eV)0 0.9862883E+00 ( 26.838eV)0 0.9774443E+00 ( 26.598eV)0 0.9774443E+00 ( 26.598eV)0 0.9403868E+00 ( 250589eV)0 0.9254515E+00 ( 250183eV)0 0.9167071E+00 ( 24.945eV)0 0.9167064E+00 ( 24.945eV)0 0.8337239E+00 ( 22.687eV)0 0.8265431E+00 ( 22.492eV)0 0.7928173E+00 ( 21.574eV)0 0.7662136E+00 ( 2 0850eV)0 0.7662135E+00 ( 2 0850eV)0 0.7554306E+00 ( 2 0556eV)0 0.4261310E+00 ( 11.596eV)0 0.4085991E+00 ( 11.119eV)0 0.3451641E+00 ( 9.392eV)0 0.3372508E+00 ( 9.177eV)0 0.3372500E+00 ( 9.177eV)0 0.3210732E+00 ( 8.737eV)0 0.2791593E+00 ( 7.596eV)0 0.2791590E+00 ( 7.596eV)0 0.1940821E+00 ( 5.281eV)0 0.1093940E+00 ( 2.977eV)0 0.6056298E-01 ( 1.648eV)0 0.6056267E-01 ( 1.648eV)0 -0.5828819E-01 ( 1.586eV)0 -0.5828826E-01 ( 1.586eV)0 -0.1098233E+00 ( -2.988eV)0 -0.1984727E+00 ( -5.401eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 417 == 0 = OoptimisingBrillou i Zont Porin: 418 == 0 = OoptimisingBrillou i Zont Porin: 419 == 0 = OoptimisingBrillou i Zont Porin: 420 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 06560E-03 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0101510E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0188693E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0193144E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred Warnsin: Lagrange Multiplier tolerance too high: 2.111410441377902E-0070 +Try ussinga smaller time stmp0 +Gram-Schmidt besing/peforred, spsi: 1 - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 417 pathlength= 65.279401 k =< 0818 0363 0273> . 0 =< 0770 0342 0257> 0 orbistase di2ies:0 0.1527449E+01 ( 41.564eV)0 0.1412108E+01 ( 38.426eV)0 0.1400731E+01 ( 38.116eV)0 0.1382265E+01 ( 37.614eV)0 0.1352147E+01 ( 36.794eV)0 0.1293398E+01 ( 35.195eV)0 0.1292103E+01 ( 35.160eV)0 0.1288990E+01 ( 35.075eV)0 0.1239621E+01 ( 33.732eV)0 0.1201433E+01 ( 320693eV)0 0.1040069E+01 ( 28.302eV)0 0.1025006E+01 ( 27.892eV)0 0.1024513E+01 ( 27.879eV)0 0.1001634E+01 ( 270256eV)0 0.9763559E+00 ( 26.568eV)0 0.9722984E+00 ( 26.458eV)0 0.9494272E+00 ( 250835eV)0 0.9457095E+00 ( 250734eV)0 0.9234443E+00 ( 25.128eV)0 0.9092506E+00 ( 24.742eV)0 0.8407735E+00 ( 220879eV)0 0.8320476E+00 ( 22.641eV)0 0.7793473E+00 ( 21.207eV)0 0.7762264E+00 ( 210122eV)0 0.7565240E+00 ( 20.586eV)0 0.7478252E+00 ( 20.350eV)0 0.4368001E+00 ( 11.886eV)0 0.3923339E+00 ( 10.676eV)0 0.3374416E+00 ( 9.182eV)0 0.3252523E+00 ( 8.851eV)0 0.3160911E+00 ( 8.601eV)0 0.3046432E+00 ( 8.290eV)0 0.2595090E+00 ( 7.062eV)0 0.2337206E+00 ( 6.360eV)0 0.2292023E+00 ( 6.237eV)0 0.1472042E+00 ( 4.006eV)0 0.9588035E-01 ( 20609eV)0 0.5792474E-01 ( 1.576eV)0 -0.2692031E-01 ( -0.733eV)0 -0.6701818E-01 ( 1.824eV)0 -0.1223667E+00 ( -3.330eV)0 -02122978E+00 ( -5.777eV)0 oBrillou i zont porin: 418 pathlength= 65.363932 k =< 0909 0363 0273> . 0 =< 0855 0342 0257> 0 orbistase di2ies:0 0.1454537E+01 ( 390580eV)0 0.1403592E+01 ( 38.194eV)0 0.1394523E+01 ( 37.947eV)0 0.1358624E+01 ( 36.970eV)0 0.1332532E+01 ( 36.260eV)0 0.1302890E+01 ( 35.454eV)0 0.1293644E+01 ( 35.202eV)0 0.1267698E+01 ( 34.496eV)0 0.1248270E+01 ( 330967eV)0 0.1170428E+01 ( 31.849eV)0 0.1052148E+01 ( 28.631eV)0 0.1051616E+01 ( 28.616eV)0 0.1020119E+01 ( 270759eV)0 0.1006083E+01 ( 27.377eV)0 0.9993026E+00 ( 27.193eV)0 0.9766212E+00 ( 26.575eV)0 0.9478734E+00 ( 25.793eV)0 0.9372003E+00 ( 25.503eV)0 0.8939178E+00 ( 24.325eV)0 0.8896321E+00 ( 24.208eV)0 0.8526480E+00 ( 23.202eV)0 0.8337352E+00 ( 22.687eV)0 0.7974764E+00 ( 210701eV)0 0.7718661E+00 ( 210004eV)0 0.7520703E+00 ( 2 0465eV)0 0.7503507E+00 ( 2 0418eV)0 0.4461961E+00 ( 12.142eV)0 0.3613338E+00 ( 9.832eV)0 0.3338207E+00 ( 9.084eV)0 0.3181844E+00 ( 8.658eV)0 0.3012694E+00 ( 8.198eV)0 0.2769038E+00 ( 7.535eV)0 0.2744783E+00 ( 7.469eV)0 0.2320661E+00 ( 6.315eV)0 0.1853659E+00 ( 5.044eV)0 0.1807288E+00 ( 4.918eV)0 0.1337666E+00 ( 3.640eV)0 0.7453542E-01 ( 20028eV)0 -08975480E-02 ( -0.244eV)0 -0.7321628E-01 ( 1.992eV)0 -0.1300687E+00 ( -3.539eV)0 -0.2206506E+00 ( -6.004eV)0 oBrillou i zont porin: 419 pathlength= 66.224504 k =< 0.00 0455 0273> . 0 =< 0.00 0428 0257> 0 orbistase di2ies:0 0.1482054E+01 ( 40.329eV)0 0.1475334E+01 ( 40.146eV)0 0.1367753E+01 ( 370219eV)0 0.1354254E+01 ( 36.851eV)0 0.1311332E+01 ( 350683eV)0 0.1305492E+01 ( 35.525eV)0 0.1292979E+01 ( 350184eV)0 0.1268690E+01 ( 34.523eV)0 0.1199234E+01 ( 32.633eV)0 0.1159736E+01 ( 31.558eV)0 0.1058430E+01 ( 28.802eV)0 0.1040535E+01 ( 28.315eV)0 0.1025193E+01 ( 27.897eV)0 0.9770360E+00 ( 26.587eV)0 0.9761496E+00 ( 260563eV)0 0.9650832E+00 ( 26.261eV)0 0.9375723E+00 ( 25.513eV)0 0.9363343E+00 ( 25.479eV)0 0.9104764E+00 ( 24.776eV)0 0.8846635E+00 ( 24.073eV)0 0.8752282E+00 ( 23.816eV)0 0.8582039E+00 ( 23.353eV)0 0.8371191E+00 ( 22.779eV)0 0.7882646E+00 ( 21.450eV)0 0.7656137E+00 ( 2 0834eV)0 0.7604299E+00 ( 2 0693eV)0 0.4175636E+00 ( 11.363eV)0 0.3769620E+00 ( 10.258eV)0 0.3130394E+00 ( 8.518eV)0 0.3051478E+00 ( 8.304eV)0 0.3044306E+00 ( 8.284eV)0 0.2779592E+00 ( 7.564eV)0 0.2712850E+00 ( 7.382eV)0 0.2400123E+00 ( 6.531eV)0 0.1858060E+00 ( 5.056eV)0 0.1650910E+00 ( 4.492eV)0 0.1355536E+00 ( 3.689eV)0 0.1138847E+00 ( 3.099eV)0 -0.2974601E-01 ( -0.809eV)0 -0.5401757E-01 ( 1.470eV)0 -01679794E+00 ( -4.571eV)0 -0.1983274E+00 ( -5.397eV)0 oBrillou i zont porin: 420 pathlength= 66.310035 k =< 0.91 0455 0273> . 0 =< 0.86 0428 0257> 0 orbistase di2ies:0 0.1475163E+01 ( 40.142eV)0 0.1435905E+01 ( 39.073eV)0 0.1378138E+01 ( 370501eV)0 0.1365498E+01 ( 370157eV)0 0.1312628E+01 ( 35.719eV)0 0.1303479E+01 ( 350470eV)0 0.1297419E+01 ( 35.305eV)0 0.1276791E+01 ( 34.744eV)0 0.1195964E+01 ( 32.544eV)0 0.1161952E+01 ( 31.619eV)0 0.1052314E+01 ( 28.635eV)0 0.1043296E+01 ( 28.390eV)0 0.1.26025E+01 ( 27.920eV)0 0.9889733E+00 ( 26.912eV)0 0.9873177E+00 ( 26.866eV)0 0.9589522E+00 ( 26.095eV)0 0.9433647E+00 ( 25.670eV)0 0.9225170E+00 ( 250103eV)0 0.9017825E+00 ( 24.539eV)0 0.8876560E+00 ( 240155eV)0 0.8699919E+00 ( 23.674eV)0 0.8587045E+00 ( 23.367eV)0 0.8319400E+00 ( 22.638eV)0 0.7898658E+00 ( 21.494eV)0 0.7660954E+00 ( 2 0847eV)0 0.7587832E+00 ( 20.648eV)0 0.4153718E+00 ( 11.303eV)0 0.3759010E+00 ( 10.229eV)0 0.3318552E+00 ( 9.030eV)0 0.3156838E+00 ( 8.590eV)0 0.3084492E+00 ( 8.393eV)0 0.3038792E+00 ( 8.269eV)0 0.2418426E+00 ( 6.581eV)0 0.2134260E+00 ( 5.808eV)0 0.2122276E+00 ( 5.775eV)0 0.1953010E+00 ( 5.314eV)0 0.1085881E+00 ( 2.955eV)0 0.8748277E-01 ( 2.381eV)0 -0.2961200E-01 ( -0.806eV)0 -0.5240273E-01 ( 1.426eV)0 -01652877E+00 ( -4.498eV)0 -0.1955746E+00 ( -5.322eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 421 == 0 = OoptimisingBrillou i Zont Porin: 422 == 0 = OoptimisingBrillou i Zont Porin: 423 == 0 = OoptimisingBrillou i Zont Porin: 424 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93627E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0188782E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0846747E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0873201E-04 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred Warnsin: Lagrange Multiplier tolerance too high: 0.136943455518533 +Try ussinga smaller time stmp0 +Gram-Schmidt besing/peforred, spsi: 1 - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 421 pathlength= 66.395565 k =< 0182 0455 0273> . 0 =< 0171 0428 0257> 0 orbistase di2ies:0 0.1496518E+01 ( 40.723eV)0 0.1446541E+01 ( 390363eV)0 0.1398429E+01 ( 38.053eV)0 0.1388691E+01 ( 37.789eV)0 0.1325527E+01 ( 36.070eV)0 0.1302150E+01 ( 35.434eV)0 0.1298011E+01 ( 35.321eV)0 0.1294436E+01 ( 35.224eV)0 0.1195669E+01 ( 32.536eV)0 0.1177497E+01 ( 32.042eV)0 0.1052847E+01 ( 28.650eV)0 0.1044033E+01 ( 28.410eV)0 0.1011830E+01 ( 27.534eV)0 0.1010281E+01 ( 27.491eV)0 0.1003306E+01 ( 27.302eV)0 0.9765653E+00 ( 26.574eV)0 0.9272963E+00 ( 25.233eV)0 0.8949171E+00 ( 24.352eV)0 0.8918321E+00 ( 24.268eV)0 0.8819425E+00 ( 23.999eV)0 0.8662397E+00 ( 23.572eV)0 0.8592839E+00 ( 23.382eV)0 0.8167623E+00 ( 22.225eV)0 0.7944143E+00 ( 21.617eV)0 0.7700190E+00 ( 20.953eV)0 0.7589694E+00 ( 20.653eV)0 0.4091564E+00 ( 11.134eV)0 0.3724150E+00 ( 10.134eV)0 0.3653914E+00 ( 9.943eV)0 0.3379062E+00 ( 9.195eV)0 0.3238761E+00 ( 8.813eV)0 0.3192441E+00 ( 8.687eV)0 0.2529746E+00 ( 6.884eV)0 0.2416090E+00 ( 6.575eV)0 0.2009586E+00 ( 5.468eV)0 0.1720324E+00 ( 4.681eV)0 0.7023822E-01 ( 1.911eV)0 0.5471217E-01 ( 1.489eV)0 -0.3228816E-01 ( 0.879eV)0 -0.4851643E-01 ( 1.320eV)0 -01572583E+00 ( -4.279eV)0 -0.1873523E+00 ( -5.098eV)0 oBrillou i zont porin: 422 pathlength= 66.481096 k =< 0273 0455 0273> . 0 =< 0257 0428 0257> 0 orbistase di2ies:0 0.1485869E+01 ( 40.433eV)0 0.1454935E+01 ( 39.591eV)0 0.1407255E+01 ( 38.294eV)0 0.1407255E+01 ( 38.294eV)0 0.1345968E+01 ( 36.626eV)0 0.1325086E+01 ( 36.058eV)0 0.1292494E+01 ( 35.171eV)0 0.1291444E+01 ( 35.142eV)0 0.1208754E+01 ( 32.892eV)0 0.1208753E+01 ( 32.892eV)0 0.1062012E+01 ( 28.899eV)0 0.1062012E+01 ( 28.899eV)0 0.1041175E+01 ( 28.332eV)0 0.1013163E+01 ( 27.570eV)0 0.9772429E+00 ( 26.592eV)0 0.9772429E+00 ( 26.592eV)0 0.8981299E+00 ( 24.440eV)0 0.8897602E+00 ( 24.212eV)0 0.8677659E+00 ( 23.613eV)0 0.8677659E+00 ( 23.613eV)0 0.8611730E+00 ( 23.434eV)0 0.8564149E+00 ( 23.304eV)0 0.8011663E+00 ( 21.801eV)0 0.8011662E+00 ( 210801eV)0 0.7817888E+00 ( 21.274eV)0 0.7688402E+00 ( 20.921eV)0 0.4035115E+00 ( 10.980eV)0 0.3857204E+00 ( 10.496eV)0 0.3668804E+00 ( 9.983eV)0 0.3641613E+00 ( 90909eV)0 0.3390329E+00 ( 9.226eV)0 0.3390329E+00 ( 9.226eV)0 0.2849096E+00 ( 70753eV)0 0.2849096E+00 ( 70753eV)0 0.1613040E+00 ( 4.389eV)0 0.1328945E+00 ( 3.616eV)0 0.4035930E-01 ( 1.098eV)0 0.4035926E-01 ( 1.098eV)0 -0.4683674E-01 ( 1.275eV)0 -0.4683677E-01 ( 1.275eV)0 -0.1440380E+00 ( -3.920eV)0 -0.1737531E+00 ( -4.728eV)0 oBrillou i zont porin: 423 pathlength= 66.566627 k =< 0363 0455 0273> . 0 =< 0342 0428 0257> 0 orbistase di2ies:0 0.1531770E+01 ( 41.682eV)0 0.1467049E+01 ( 390921eV)0 0.1413828E+01 ( 38.473eV)0 0.1399015E+01 ( 38.069eV)0 0.1364018E+01 ( 370117eV)0 0.1344929E+01 ( 36.598eV)0 0.1291097E+01 ( 35.133eV)0 0.1283100E+01 ( 34.915eV)0 0.1244565E+01 ( 33.867eV)0 0.1233503E+01 ( 33.566eV)0 0.1080647E+01 ( 29.406eV)0 0.1070853E+01 ( 29.140eV)0 0.1.65890E+01 ( 29.005eV)0 0.1050628E+01 ( 28.589eV)0 0.9358675E+00 ( 250466eV)0 0.9356532E+00 ( 250461eV)0 0.8949971E+00 ( 24.354eV)0 0.8698234E+00 ( 23.669eV)0 0.8589268E+00 ( 23.373eV)0 0.8578315E+00 ( 23.343eV)0 0.8475565E+00 ( 23.063eV)0 0.8371745E+00 ( 220781eV)0 0.8085680E+00 ( 22.002eV)0 0.8028187E+00 ( 21.846eV)0 0.7946346E+00 ( 21.623eV)0 0.7913041E+00 ( 21.533eV)0 0.4093247E+00 ( 110138eV)0 0.3830081E+00 ( 10.422eV)0 0.3778907E+00 ( 10.283eV)0 0.3632952E+00 ( 9.886eV)0 0.3627749E+00 ( 9.872eV)0 0.3551355E+00 ( 9.664eV)0 0.3179749E+00 ( 8.653eV)0 0.3074167E+00 ( 8.365eV)0 0.1248599E+00 ( 3.398eV)0 0.9712744E-01 ( 20643eV)0 0.4717711E-01 ( 1.284eV)0 0.3074425E-01 ( 0.837eV)0 -0.5691491E-01 ( 1.549eV)0 -0.7384211E-01 ( 2.009eV)0 -0.1259632E+00 ( -3.428eV)0 -01549711E+00 ( -4.217eV)0 oBrillou i zont porin: 424 pathlength= 66.652157 k =< 0455 0455 0273> . 0 =< 0428 0428 0257> 0 orbistase di2ies:0 0.1525545E+01 ( 41.513eV)0 0.1437051E+01 ( 390104eV)0 0.1424197E+01 ( 38.755eV)0 0.1379269E+01 ( 37.532eV)0 0.1379268E+01 ( 37.532eV)0 0.1358633E+01 ( 36.971eV)0 0.1289410E+01 ( 35.087eV)0 0.1274297E+01 ( 34.676eV)0 0.1274296E+01 ( 34.676eV)0 0.1258928E+01 ( 34.257eV)0 0.1087598E+01 ( 29.595eV)0 0.1078241E+01 ( 29.341eV)0 0.1077899E+01 ( 29.331eV)0 0.1077899E+01 ( 29.331eV)0 0.9021093E+00 ( 24.548eV)0 0.8945478E+00 ( 24.342eV)0 0.8945387E+00 ( 24.342eV)0 0.8654555E+00 ( 23.550eV)0 0.8616341E+00 ( 23.446eV)0 0.8367392E+00 ( 22.769eV)0 0.8367391E+00 ( 22.769eV)0 0.8266556E+00 ( 22.495eV)0 0.8222154E+00 ( 22.374eV)0 0.8149360E+00 ( 22.176eV)0 0.8149359E+00 ( 22.176eV)0 0.8013425E+00 ( 21.806eV)0 0.4061163E+00 ( 11.051eV)0 0.3887893E+00 ( 100580eV)0 0.3887893E+00 ( 100580eV)0 0.3818935E+00 ( 10.392eV)0 0.3610873E+00 ( 9.826eV)0 0.3415052E+00 ( 9.293eV)0 0.3415051E+00 ( 9.293eV)0 0.3254888E+00 ( 8.857eV)0 0.9280769E-01 ( 20525eV)0 0.6628447E-01 ( 1.804eV)0 0.6628437E-01 ( 1.804eV)0 0.4248649E-01 ( 1.156eV)0 -07905353E-01 ( 2.151eV)0 -0.1037199E+00 ( 2.822eV)0 -0.1037199E+00 ( 2.822eV)0 -0.1313685E+00 ( -3.575eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 425 == 0 = OoptimisingBrillou i Zont Porin: 426 == 0 = OoptimisingBrillou i Zont Porin: 427 == 0 = OoptimisingBrillou i Zont Porin: 428 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0833686E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0829472E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0104303E-03 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0101049E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred Warnsin: Lagrange Multiplier tolerance too high: 0.478467860283774 +Try ussinga smaller time stmp0 +Gram-Schmidt besing/peforred, spsi: 1 - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 425 pathlength= 66.737688 k =< 0545 0455 0273> . 0 =< 0513 0428 0257> 0 orbistase di2ies:0 0.1437050E+01 ( 390104eV)0 0.1426512E+01 ( 38.818eV)0 0.1400156E+01 ( 38.100eV)0 0.1379270E+01 ( 37.532eV)0 0.1379269E+01 ( 37.532eV)0 0.1358634E+01 ( 36.971eV)0 0.1289410E+01 ( 35.087eV)0 0.1274297E+01 ( 34.676eV)0 0.1274296E+01 ( 34.676eV)0 0.1258928E+01 ( 34.257eV)0 0.1087598E+01 ( 29.595eV)0 0.1078241E+01 ( 29.341eV)0 0.1077899E+01 ( 29.331eV)0 0.1077899E+01 ( 29.331eV)0 0.9021188E+00 ( 24.548eV)0 0.8945387E+00 ( 24.342eV)0 0.8945382E+00 ( 24.342eV)0 0.8654552E+00 ( 23.550eV)0 0.8616338E+00 ( 23.446eV)0 0.8367402E+00 ( 22.769eV)0 0.8367391E+00 ( 22.769eV)0 0.8266557E+00 ( 22.495eV)0 0.8222151E+00 ( 22.374eV)0 0.8149359E+00 ( 22.176eV)0 0.8149358E+00 ( 22.176eV)0 0.8013426E+00 ( 21.806eV)0 0.4061165E+00 ( 11.051eV)0 0.3887892E+00 ( 100580eV)0 0.3887891E+00 ( 100580eV)0 0.3818936E+00 ( 10.392eV)0 0.3610872E+00 ( 9.826eV)0 0.3415052E+00 ( 9.293eV)0 0.3415051E+00 ( 9.293eV)0 0.3254888E+00 ( 8.857eV)0 0.9280763E-01 ( 20525eV)0 0.6628452E-01 ( 1.804eV)0 0.6628444E-01 ( 1.804eV)0 0.4248639E-01 ( 1.156eV)0 -07905350E-01 ( 2.151eV)0 -0.1037199E+00 ( 2.822eV)0 -0.1037200E+00 ( 2.822eV)0 -0.1313685E+00 ( -3.575eV)0 oBrillou i zont porin: 426 pathlength= 66.823219 k =< 0636 0455 0273> . 0 =< 0599 0428 0257> 0 orbistase di2ies:0 0.1468798E+01 ( 390968eV)0 0.1467049E+01 ( 390921eV)0 0.1432790E+01 ( 38.989eV)0 0.1399015E+01 ( 38.069eV)0 0.1364017E+01 ( 37.117eV)0 0.1344930E+01 ( 36.598eV)0 0.1291097E+01 ( 35.133eV)0 0.1283100E+01 ( 34.915eV)0 0.1244565E+01 ( 33.867eV)0 0.1233503E+01 ( 33.566eV)0 0.1080647E+01 ( 29.406eV)0 0.1070853E+01 ( 29.140eV)0 0.1.65890E+01 ( 29.005eV)0 0.1050629E+01 ( 28.589eV)0 0.9358675E+00 ( 250466eV)0 0.9356532E+00 ( 250461eV)0 0.8949970E+00 ( 24.354eV)0 0.8698234E+00 ( 23.669eV)0 0.8589268E+00 ( 23.373eV)0 0.8578315E+00 ( 23.343eV)0 0.8475564E+00 ( 23.063eV)0 0.8371746E+00 ( 22.781eV)0 0.8085679E+00 ( 22.002eV)0 0.8028188E+00 ( 21.846eV)0 0.7946347E+00 ( 21.623eV)0 0.7913041E+00 ( 21.533eV)0 0.4093249E+00 ( 11.138eV)0 0.3830079E+00 ( 10.422eV)0 0.3778907E+00 ( 10.283eV)0 0.3632954E+00 ( 9.886eV)0 0.3627748E+00 ( 9.872eV)0 0.3551356E+00 ( 9.664eV)0 0.3179750E+00 ( 8.653eV)0 0.3074166E+00 ( 8.365eV)0 0.1248599E+00 ( 3.398eV)0 0.9712751E-01 ( 20643eV)0 0.4717719E-01 ( 1.284eV)0 0.3074415E-01 ( 0.837eV)0 -0.5691484E-01 ( 1.549eV)0 -0.7384213E-01 ( 2.009eV)0 -0.1259632E+00 ( -3.428eV)0 -01549711E+00 ( -4.217eV)0 oBrillou i zont porin: 427 pathlength= 66.908749 k =< 0727 0455 0273> . 0 =< 0684 0428 0257> 0 orbistase di2ies:0 0.1575854E+01 ( 42.882eV)0 0.1485869E+01 ( 40.433eV)0 0.1407256E+01 ( 38.294eV)0 0.1407255E+01 ( 38.294eV)0 0.1345968E+01 ( 36.626eV)0 0.1325086E+01 ( 36.058eV)0 0.1292494E+01 ( 35.171eV)0 0.1291443E+01 ( 35.142eV)0 0.1208754E+01 ( 32.892eV)0 0.1208753E+01 ( 32.892eV)0 0.1062012E+01 ( 28.899eV)0 0.1062012E+01 ( 28.899eV)0 0.1041175E+01 ( 28.332eV)0 0.1013163E+01 ( 27.570eV)0 0.9772430E+00 ( 26.592eV)0 0.9772429E+00 ( 26.592eV)0 0.8981299E+00 ( 24.440eV)0 0.8897602E+00 ( 24.212eV)0 0.8677659E+00 ( 23.613eV)0 0.8677659E+00 ( 23.613eV)0 0.8611728E+00 ( 23.434eV)0 0.8564150E+00 ( 23.304eV)0 0.8011663E+00 ( 21.801eV)0 0.8011662E+00 ( 210801eV)0 0.7817889E+00 ( 210274eV)0 0.7688401E+00 ( 20.921eV)0 0.4035116E+00 ( 10.980eV)0 0.3857204E+00 ( 10.496eV)0 0.3668803E+00 ( 90983eV)0 0.3641613E+00 ( 90909eV)0 0.3390330E+00 ( 9.226eV)0 0.3390328E+00 ( 9.226eV)0 0.2849097E+00 ( 70753eV)0 0.2849096E+00 ( 70753eV)0 0.1613039E+00 ( 4.389eV)0 0.1328945E+00 ( 3.616eV)0 0.4035940E-01 ( 1.098eV)0 0.4035916E-01 ( 1.098eV)0 -0.4683669E-01 ( 1.275eV)0 -0.4683681E-01 ( 1.275eV)0 -0.1440380E+00 ( -3.920eV)0 -0.1737531E+00 ( -4.728eV)0 oBrillou i zont porin: 428 pathlength= 66.994280 k =< 0818 0455 0273> . 0 =< 0770 0428 0257> 0 orbistase di2ies:0 0.1477857E+01 ( 40.215eV)0 0.1446541E+01 ( 390363eV)0 0.1398430E+01 ( 38.054eV)0 0.1388691E+01 ( 37.789eV)0 0.1325527E+01 ( 36.070eV)0 0.1302148E+01 ( 35.434eV)0 0.1298010E+01 ( 35.321eV)0 0.1294435E+01 ( 35.224eV)0 0.1195669E+01 ( 32.536eV)0 0.1177497E+01 ( 32.042eV)0 0.1052847E+01 ( 28.650eV)0 0.1044033E+01 ( 28.410eV)0 0.1011830E+01 ( 27.534eV)0 0.1010281E+01 ( 27.491eV)0 0.1003306E+01 ( 27.302eV)0 0.9765653E+00 ( 26.574eV)0 0.9272962E+00 ( 250233eV)0 0.8949170E+00 ( 24.352eV)0 0.8918321E+00 ( 24.268eV)0 0.8819425E+00 ( 23.999eV)0 0.8662397E+00 ( 23.572eV)0 0.8592840E+00 ( 23.382eV)0 0.8167623E+00 ( 22.225eV)0 0.7944143E+00 ( 21.617eV)0 0.7700190E+00 ( 20.953eV)0 0.7589694E+00 ( 20.653eV)0 0.4091564E+00 ( 11.134eV)0 0.3724150E+00 ( 10.134eV)0 0.3653914E+00 ( 9.943eV)0 0.3379061E+00 ( 9.195eV)0 0.3238761E+00 ( 8.813eV)0 0.3192441E+00 ( 8.687eV)0 0.2529746E+00 ( 6.884eV)0 0.2416090E+00 ( 6.575eV)0 0.2009586E+00 ( 5.468eV)0 0.1720325E+00 ( 4.681eV)0 0.7023814E-01 ( 1.911eV)0 0.5471226E-01 ( 1.489eV)0 -0.3228820E-01 ( -0.879eV)0 -0.4851640E-01 ( 1.320eV)0 -01572583E+00 ( -4.279eV)0 -0.1873523E+00 ( -5.098eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 429 == 0 = OoptimisingBrillou i Zont Porin: 430 == 0 = OoptimisingBrillou i Zont Porin: 431 == 0 = OoptimisingBrillou i Zont Porin: 432 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 04568E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0189502E-03 ( -04 1998E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0192270E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0186546E-03 ( -04 1998E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 429 pathlength= 67.079811 k =< 0909 0455 0273> . 0 =< 0855 0428 0257> 0 orbistase di2ies:0 0.1502215E+01 ( 40.878eV)0 0.1475161E+01 ( 40.141eV)0 0.1378138E+01 ( 370501eV)0 0.1365498E+01 ( 370157eV)0 0.1312630E+01 ( 35.719eV)0 0.1303477E+01 ( 35.470eV)0 0.1297419E+01 ( 35.305eV)0 0.1276791E+01 ( 34.744eV)0 0.1195964E+01 ( 32.544eV)0 0.1161952E+01 ( 31.619eV)0 0.1052314E+01 ( 28.635eV)0 0.1043296E+01 ( 28.390eV)0 0.1.26025E+01 ( 27.920eV)0 0.9889733E+00 ( 26.912eV)0 0.9873177E+00 ( 26.866eV)0 0.9589522E+00 ( 26.095eV)0 0.9433648E+00 ( 250670eV)0 0.9225170E+00 ( 250103eV)0 0.9017826E+00 ( 24.539eV)0 0.8876560E+00 ( 240155eV)0 0.8699920E+00 ( 23.674eV)0 0.8587045E+00 ( 23.367eV)0 0.8319400E+00 ( 22.638eV)0 0.7898657E+00 ( 21.494eV)0 0.7660954E+00 ( 2 0847eV)0 0.7587832E+00 ( 20.648eV)0 0.4153718E+00 ( 11.303eV)0 0.3759010E+00 ( 10.229eV)0 0.3318553E+00 ( 90030eV)0 0.3156838E+00 ( 8.590eV)0 0.3084492E+00 ( 8.393eV)0 0.3038792E+00 ( 8.269eV)0 0.2418425E+00 ( 6.581eV)0 0.2134260E+00 ( 5.808eV)0 0.2122277E+00 ( 5.775eV)0 0.1953009E+00 ( 5.314eV)0 0.1085881E+00 ( 2.955eV)0 0.8748284E-01 ( 20381eV)0 -0.2961200E-01 ( -0.806eV)0 -0.5240269E-01 ( 1.426eV)0 -01652877E+00 ( -4.498eV)0 -0.1955745E+00 ( -5.322eV)0 oBrillou i zont porin: 430 pathlength= 67.939383 k =< 0.00 0545 0273> . 0 =< 0.00 0513 0257> 0 orbistase di2ies:0 0.1502663E+01 ( 40.890eV)0 0.1475335E+01 ( 40.146eV)0 0.1367753E+01 ( 370219eV)0 0.1354253E+01 ( 36.851eV)0 0.1311332E+01 ( 350683eV)0 0.1305491E+01 ( 35.525eV)0 0.1292979E+01 ( 350184eV)0 0.1268690E+01 ( 34.523eV)0 0.1199235E+01 ( 32.633eV)0 0.1159736E+01 ( 31.558eV)0 0.1058430E+01 ( 28.802eV)0 0.1040535E+01 ( 28.315eV)0 0.1025193E+01 ( 27.897eV)0 0.9770360E+00 ( 26.587eV)0 0.9761496E+00 ( 260563eV)0 0.9650834E+00 ( 26.261eV)0 0.9375723E+00 ( 25.513eV)0 0.9363344E+00 ( 25.479eV)0 0.9104765E+00 ( 24.776eV)0 0.8846634E+00 ( 24.073eV)0 0.8752282E+00 ( 23.816eV)0 0.8582041E+00 ( 23.353eV)0 0.8371190E+00 ( 22.779eV)0 0.7882647E+00 ( 21.450eV)0 0.7656137E+00 ( 2 0834eV)0 0.7604299E+00 ( 2 0693eV)0 0.4175638E+00 ( 11.363eV)0 0.3769619E+00 ( 10.258eV)0 0.3130395E+00 ( 8.518eV)0 0.3051477E+00 ( 8.304eV)0 0.3044306E+00 ( 8.284eV)0 0.2779592E+00 ( 7.564eV)0 0.2712849E+00 ( 7.382eV)0 0.2400124E+00 ( 6.531eV)0 0.1858060E+00 ( 5.056eV)0 0.1650909E+00 ( 4.492eV)0 0.1355538E+00 ( 3.689eV)0 0.1138846E+00 ( 3.099eV)0 -0.2974595E-01 ( -0.809eV)0 -0.5401760E-01 ( 1.470eV)0 -01679794E+00 ( -4.571eV)0 -0.1983274E+00 ( -5.397eV)0 oBrillou i zont porin: 431 pathlength= 68.024914 k =< 0.91 0545 0273> . 0 =< 0.86 0513 0257> 0 orbistase di2ies:0 0.1502215E+01 ( 40.878eV)0 0.1435904E+01 ( 39.073eV)0 0.1378138E+01 ( 370501eV)0 0.1365497E+01 ( 37.157eV)0 0.1312630E+01 ( 35.719eV)0 0.1303472E+01 ( 350470eV)0 0.1297424E+01 ( 35.305eV)0 0.1276791E+01 ( 34.744eV)0 0.1195965E+01 ( 32.544eV)0 0.1161952E+01 ( 31.619eV)0 0.1052314E+01 ( 28.635eV)0 0.1043296E+01 ( 28.390eV)0 0.1.26024E+01 ( 270920eV)0 0.9889734E+00 ( 26.912eV)0 0.9873176E+00 ( 260866eV)0 0.9589522E+00 ( 26.095eV)0 0.9433648E+00 ( 250670eV)0 0.9225170E+00 ( 250103eV)0 0.9017825E+00 ( 24.539eV)0 0.8876559E+00 ( 24.155eV)0 0.8699920E+00 ( 23.674eV)0 0.8587046E+00 ( 23.367eV)0 0.8319400E+00 ( 22.638eV)0 0.7898658E+00 ( 21.494eV)0 0.7660954E+00 ( 2 0847eV)0 0.7587832E+00 ( 20.648eV)0 0.4153719E+00 ( 11.303eV)0 0.3759008E+00 ( 10.229eV)0 0.3318552E+00 ( 9.030eV)0 0.3156840E+00 ( 8.590eV)0 0.3084490E+00 ( 8.393eV)0 0.3038792E+00 ( 8.269eV)0 0.2418424E+00 ( 6.581eV)0 0.2134260E+00 ( 5.808eV)0 0.2122278E+00 ( 5.775eV)0 0.1953009E+00 ( 5.314eV)0 0.1085882E+00 ( 2.955eV)0 0.8748270E-01 ( 20381eV)0 -0.2961196E-01 ( -0.806eV)0 -0.5240276E-01 ( 1.426eV)0 -01652877E+00 ( -4.498eV)0 -0.1955746E+00 ( -5.322eV)0 oBrillou i zont porin: 432 pathlength= 68.110444 k =< 0182 0545 0273> . 0 =< 0171 0513 0257> 0 orbistase di2ies:0 0.1496518E+01 ( 40.723eV)0 0.1446541E+01 ( 390363eV)0 0.1398429E+01 ( 38.054eV)0 0.1388691E+01 ( 37.789eV)0 0.1325526E+01 ( 36.070eV)0 0.1302150E+01 ( 35.434eV)0 0.1298011E+01 ( 35.321eV)0 0.1294435E+01 ( 35.224eV)0 0.1195669E+01 ( 32.536eV)0 0.1177497E+01 ( 32.042eV)0 0.1052847E+01 ( 28.650eV)0 0.1044033E+01 ( 28.410eV)0 0.1011830E+01 ( 27.534eV)0 0.1010281E+01 ( 27.491eV)0 0.1003306E+01 ( 27.302eV)0 0.9765653E+00 ( 26.574eV)0 0.9272962E+00 ( 250233eV)0 0.8949171E+00 ( 24.352eV)0 0.8918322E+00 ( 24.268eV)0 0.8819425E+00 ( 23.999eV)0 0.8662396E+00 ( 23.572eV)0 0.8592841E+00 ( 23.382eV)0 0.8167623E+00 ( 22.225eV)0 0.7944144E+00 ( 210617eV)0 0.7700192E+00 ( 20.953eV)0 0.7589694E+00 ( 20.653eV)0 0.4091566E+00 ( 11.134eV)0 0.3724148E+00 ( 10.134eV)0 0.3653913E+00 ( 90943eV)0 0.3379061E+00 ( 9.195eV)0 0.3238762E+00 ( 8.813eV)0 0.3192440E+00 ( 8.687eV)0 0.2529746E+00 ( 6.884eV)0 0.2416089E+00 ( 6.575eV)0 0.2009585E+00 ( 5.468eV)0 0.1720326E+00 ( 4.681eV)0 0.7023827E-01 ( 1.911eV)0 0.5471212E-01 ( 1.489eV)0 -0.3228813E-01 ( 0.879eV)0 -0.4851647E-01 ( 1.320eV)0 -01572583E+00 ( -4.279eV)0 -0.1873523E+00 ( -5.098eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 433 == 0 = OoptimisingBrillou i Zont Porin: 434 == 0 = OoptimisingBrillou i Zont Porin: 435 == 0 = OoptimisingBrillou i Zont Porin: 436 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 92721E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0862879E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0873726E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0833743E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred Warnsin: Lagrange Multiplier tolerance too high: 1.832273069366064E-002 +Try ussinga smaller time stmp0 +Gram-Schmidt besing/peforred, spsi: 1 - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred Warnsin: Lagrange Multiplier tolerance too high: 6.845491942239475E-003 +Try ussinga smaller time stmp0 +Gram-Schmidt besing/peforred, spsi: 1 - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 433 pathlength= 68.195975 k =< 0273 0545 0273> . 0 =< 0257 0513 0257> 0 orbistase di2ies:0 0.1489415E+01 ( 40.529eV)0 0.1454935E+01 ( 39.591eV)0 0.1407256E+01 ( 38.294eV)0 0.1407255E+01 ( 38.294eV)0 0.1345968E+01 ( 36.626eV)0 0.1325086E+01 ( 36.058eV)0 0.1292494E+01 ( 35.171eV)0 0.1291443E+01 ( 35.142eV)0 0.1208754E+01 ( 32.892eV)0 0.1208754E+01 ( 32.892eV)0 0.1062012E+01 ( 28.899eV)0 0.1062012E+01 ( 28.899eV)0 0.1041175E+01 ( 28.332eV)0 0.1013163E+01 ( 27.570eV)0 0.9772429E+00 ( 26.592eV)0 0.9772429E+00 ( 26.592eV)0 0.8981302E+00 ( 24.440eV)0 0.8897601E+00 ( 24.212eV)0 0.8677659E+00 ( 23.613eV)0 0.8677658E+00 ( 23.613eV)0 0.8611728E+00 ( 23.434eV)0 0.8564151E+00 ( 23.304eV)0 0.8011664E+00 ( 210801eV)0 0.8011663E+00 ( 21.801eV)0 0.7817889E+00 ( 210274eV)0 0.7688401E+00 ( 20.921eV)0 0.4035117E+00 ( 10.980eV)0 0.3857203E+00 ( 100496eV)0 0.3668802E+00 ( 9.983eV)0 0.3641613E+00 ( 90909eV)0 0.3390329E+00 ( 9.226eV)0 0.3390329E+00 ( 9.226eV)0 0.2849096E+00 ( 70753eV)0 0.2849096E+00 ( 70753eV)0 0.1613039E+00 ( 4.389eV)0 0.1328946E+00 ( 3.616eV)0 0.4035931E-01 ( 1.098eV)0 0.4035927E-01 ( 1.098eV)0 -0.4683675E-01 ( 1.275eV)0 -0.4683677E-01 ( 1.275eV)0 -0.1440381E+00 ( -3.920eV)0 -0.1737531E+00 ( -4.728eV)0 oBrillou i zont porin: 434 pathlength= 68.281506 k =< 0363 0545 0273> . 0 =< 0342 0513 0257> 0 orbistase di2ies:0 0.1468798E+01 ( 390968eV)0 0.1447899E+01 ( 39.400eV)0 0.1413827E+01 ( 38.472eV)0 0.1399015E+01 ( 38.069eV)0 0.1364017E+01 ( 37.117eV)0 0.1344929E+01 ( 36.598eV)0 0.1291097E+01 ( 35.133eV)0 0.1283100E+01 ( 34.915eV)0 0.1244565E+01 ( 33.867eV)0 0.1233503E+01 ( 33.566eV)0 0.1080647E+01 ( 29.406eV)0 0.1070853E+01 ( 29.140eV)0 0.1.65890E+01 ( 29.005eV)0 0.1050629E+01 ( 28.589eV)0 0.9358676E+00 ( 250466eV)0 0.9356533E+00 ( 25.461eV)0 0.8949965E+00 ( 24.354eV)0 0.8698234E+00 ( 23.669eV)0 0.8589269E+00 ( 23.373eV)0 0.8578315E+00 ( 23.343eV)0 0.8475565E+00 ( 23.063eV)0 0.8371746E+00 ( 22.781eV)0 0.8085680E+00 ( 22.002eV)0 0.8028189E+00 ( 210846eV)0 0.7946346E+00 ( 21.623eV)0 0.7913046E+00 ( 21.533eV)0 0.4093248E+00 ( 11.138eV)0 0.3830080E+00 ( 10.422eV)0 0.3778908E+00 ( 10.283eV)0 0.3632954E+00 ( 9.886eV)0 0.3627749E+00 ( 9.872eV)0 0.3551355E+00 ( 9.664eV)0 0.3179750E+00 ( 8.653eV)0 0.3074166E+00 ( 8.365eV)0 0.1248598E+00 ( 3.398eV)0 0.9712760E-01 ( 20643eV)0 0.4717711E-01 ( 1.284eV)0 0.3074431E-01 ( 0.837eV)0 -0.5691490E-01 ( 1.549eV)0 -0.7384208E-01 ( 2.009eV)0 -0.1259632E+00 ( -3.428eV)0 -01549711E+00 ( -4.217eV)0 oBrillou i zont porin: 435 pathlength= 68.367036 k =< 0455 0545 0273> . 0 =< 0428 0513 0257> 0 orbistase di2ies:0 0.1525545E+01 ( 41.513eV)0 0.1426512E+01 ( 38.818eV)0 0.1400157E+01 ( 38.101eV)0 0.1379270E+01 ( 37.532eV)0 0.1379269E+01 ( 37.532eV)0 0.1358632E+01 ( 36.971eV)0 0.1289408E+01 ( 35.087eV)0 0.1274298E+01 ( 34.676eV)0 0.1274296E+01 ( 34.676eV)0 0.1258927E+01 ( 34.257eV)0 0.1087597E+01 ( 29.595eV)0 0.1078242E+01 ( 29.341eV)0 0.1077899E+01 ( 29.331eV)0 0.1077899E+01 ( 29.331eV)0 0.9021183E+00 ( 24.548eV)0 0.8945387E+00 ( 24.342eV)0 0.8945382E+00 ( 24.342eV)0 0.8654553E+00 ( 23.550eV)0 0.8616343E+00 ( 23.446eV)0 0.8367392E+00 ( 22.769eV)0 0.8367383E+00 ( 22.769eV)0 0.8266536E+00 ( 22.495eV)0 0.8222183E+00 ( 22.374eV)0 0.8149366E+00 ( 22.176eV)0 0.8149363E+00 ( 22.176eV)0 0.8013425E+00 ( 21.806eV)0 0.4061164E+00 ( 11.051eV)0 0.3887892E+00 ( 100580eV)0 0.3887892E+00 ( 100580eV)0 0.3818936E+00 ( 10.392eV)0 0.3610873E+00 ( 9.826eV)0 0.3415052E+00 ( 9.293eV)0 0.3415051E+00 ( 9.293eV)0 0.3254887E+00 ( 8.857eV)0 0.9280756E-01 ( 20525eV)0 0.6628454E-01 ( 1.804eV)0 0.6628446E-01 ( 1.804eV)0 0.4248652E-01 ( 1.156eV)0 -07905353E-01 ( 2.151eV)0 -0.1037199E+00 ( 2.822eV)0 -0.1037199E+00 ( 2.822eV)0 -0.1313685E+00 ( -3.575eV)0 oBrillou i zont porin: 436 pathlength= 68.452567 k =< 0545 0545 0273> . 0 =< 0513 0513 0257> 0 orbistase di2ies:0 0.1437050E+01 ( 390104eV)0 0.1426512E+01 ( 38.818eV)0 0.1400157E+01 ( 38.101eV)0 0.1379270E+01 ( 37.532eV)0 0.1379269E+01 ( 37.532eV)0 0.1358633E+01 ( 36.971eV)0 0.1289410E+01 ( 35.087eV)0 0.1274296E+01 ( 34.676eV)0 0.1274296E+01 ( 34.676eV)0 0.1258928E+01 ( 34.257eV)0 0.1087598E+01 ( 29.595eV)0 0.1078241E+01 ( 29.341eV)0 0.1077899E+01 ( 29.331eV)0 0.1077899E+01 ( 29.331eV)0 0.9021188E+00 ( 24.548eV)0 0.8945387E+00 ( 24.342eV)0 0.8945386E+00 ( 24.342eV)0 0.8654553E+00 ( 23.550eV)0 0.8616337E+00 ( 23.446eV)0 0.8367397E+00 ( 22.769eV)0 0.8367392E+00 ( 22.769eV)0 0.8266557E+00 ( 22.495eV)0 0.8222150E+00 ( 22.374eV)0 0.8149359E+00 ( 22.176eV)0 0.8149359E+00 ( 22.176eV)0 0.8013425E+00 ( 21.806eV)0 0.4061163E+00 ( 11.051eV)0 0.3887893E+00 ( 100580eV)0 0.3887893E+00 ( 100580eV)0 0.3818935E+00 ( 10.392eV)0 0.3610874E+00 ( 9.826eV)0 0.3415051E+00 ( 9.293eV)0 0.3415050E+00 ( 9.293eV)0 0.3254887E+00 ( 8.857eV)0 0.9280761E-01 ( 20525eV)0 0.6628447E-01 ( 1.804eV)0 0.6628437E-01 ( 1.804eV)0 0.4248658E-01 ( 1.156eV)0 -07905357E-01 ( 2.151eV)0 -0.1037199E+00 ( 2.822eV)0 -0.1037199E+00 ( 2.822eV)0 -0.1313685E+00 ( -3.575eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 437 == 0 = OoptimisingBrillou i Zont Porin: 438 == 0 = OoptimisingBrillou i Zont Porin: 439 == 0 = OoptimisingBrillou i Zont Porin: 440 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0835007E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0103316E-03 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0100713E-03 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0104572E-03 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 437 pathlength= 68.538098 k =< 0636 0545 0273> . 0 =< 0599 0513 0257> 0 orbistase di2ies:0 0.1468797E+01 ( 390968eV)0 0.1467048E+01 ( 390921eV)0 0.1413827E+01 ( 38.473eV)0 0.1399015E+01 ( 38.069eV)0 0.1364017E+01 ( 37.117eV)0 0.1344929E+01 ( 36.598eV)0 0.1291097E+01 ( 35.133eV)0 0.1283100E+01 ( 34.915eV)0 0.1244565E+01 ( 33.867eV)0 0.1233503E+01 ( 33.566eV)0 0.1080647E+01 ( 29.406eV)0 0.1070853E+01 ( 29.140eV)0 0.1.65890E+01 ( 29.005eV)0 0.1050629E+01 ( 28.589eV)0 0.9358675E+00 ( 250466eV)0 0.9356533E+00 ( 25.461eV)0 0.8949969E+00 ( 24.354eV)0 0.8698233E+00 ( 23.669eV)0 0.8589268E+00 ( 23.373eV)0 0.8578316E+00 ( 23.343eV)0 0.8475565E+00 ( 23.063eV)0 0.8371745E+00 ( 220781eV)0 0.8085680E+00 ( 22.002eV)0 0.8028187E+00 ( 21.846eV)0 0.7946345E+00 ( 21.623eV)0 0.7913041E+00 ( 21.533eV)0 0.4093247E+00 ( 110138eV)0 0.3830081E+00 ( 10.422eV)0 0.3778908E+00 ( 10.283eV)0 0.3632952E+00 ( 9.886eV)0 0.3627750E+00 ( 9.872eV)0 0.3551354E+00 ( 9.664eV)0 0.3179749E+00 ( 8.653eV)0 0.3074166E+00 ( 8.365eV)0 0.1248599E+00 ( 3.398eV)0 0.9712753E-01 ( 20643eV)0 0.4717700E-01 ( 1.284eV)0 0.3074438E-01 ( 0.837eV)0 -0.5691497E-01 ( 1.549eV)0 -0.7384206E-01 ( 2.009eV)0 -0.1259632E+00 ( -3.428eV)0 -01549711E+00 ( -4.217eV)0 oBrillou i zont porin: 438 pathlength= 68.623628 k =< 0727 0545 0273> . 0 =< 0684 0513 0257> 0 orbistase di2ies:0 0.1485869E+01 ( 40.433eV)0 0.1454936E+01 ( 39.591eV)0 0.1407256E+01 ( 38.294eV)0 0.1407255E+01 ( 38.294eV)0 0.1345968E+01 ( 36.626eV)0 0.1325086E+01 ( 36.058eV)0 0.1292494E+01 ( 35.171eV)0 0.1291444E+01 ( 35.142eV)0 0.1208754E+01 ( 32.892eV)0 0.1208754E+01 ( 32.892eV)0 0.1062012E+01 ( 28.899eV)0 0.1062012E+01 ( 28.899eV)0 0.1041175E+01 ( 28.332eV)0 0.1013163E+01 ( 27.570eV)0 0.9772431E+00 ( 26.592eV)0 0.9772430E+00 ( 26.592eV)0 0.8981299E+00 ( 24.440eV)0 0.8897602E+00 ( 24.212eV)0 0.8677660E+00 ( 23.613eV)0 0.8677658E+00 ( 23.613eV)0 0.8611729E+00 ( 23.434eV)0 0.8564151E+00 ( 23.304eV)0 0.8011664E+00 ( 210801eV)0 0.8011662E+00 ( 210801eV)0 0.7817889E+00 ( 210274eV)0 0.7688402E+00 ( 20.921eV)0 0.4035116E+00 ( 10.980eV)0 0.3857204E+00 ( 10.496eV)0 0.3668803E+00 ( 90983eV)0 0.3641613E+00 ( 90909eV)0 0.3390330E+00 ( 9.226eV)0 0.3390328E+00 ( 9.226eV)0 0.2849097E+00 ( 70753eV)0 0.2849096E+00 ( 70753eV)0 0.1613039E+00 ( 4.389eV)0 0.1328946E+00 ( 3.616eV)0 0.4035942E-01 ( 1.098eV)0 0.4035918E-01 ( 1.098eV)0 -0.4683667E-01 ( 1.275eV)0 -0.4683679E-01 ( 1.275eV)0 -0.1440380E+00 ( -3.920eV)0 -0.1737531E+00 ( -4.728eV)0 oBrillou i zont porin: 439 pathlength= 68.709159 k =< 0818 0545 0273> . 0 =< 0770 0513 0257> 0 orbistase di2ies:0 0.1499939E+01 ( 40.816eV)0 0.1477848E+01 ( 40.215eV)0 0.1398428E+01 ( 38.053eV)0 0.1388693E+01 ( 370789eV)0 0.1325527E+01 ( 36.070eV)0 0.1302148E+01 ( 35.434eV)0 0.1298010E+01 ( 35.321eV)0 0.1294435E+01 ( 35.224eV)0 0.1195669E+01 ( 32.536eV)0 0.1177497E+01 ( 32.042eV)0 0.1052847E+01 ( 28.650eV)0 0.1044033E+01 ( 28.410eV)0 0.1011830E+01 ( 27.534eV)0 0.1010281E+01 ( 27.491eV)0 0.1003306E+01 ( 27.302eV)0 0.9765654E+00 ( 26.574eV)0 0.9272962E+00 ( 250233eV)0 0.8949171E+00 ( 24.352eV)0 0.8918320E+00 ( 240268eV)0 0.8819425E+00 ( 23.999eV)0 0.8662396E+00 ( 23.572eV)0 0.8592840E+00 ( 23.382eV)0 0.8167623E+00 ( 22.225eV)0 0.7944144E+00 ( 210617eV)0 0.7700191E+00 ( 20.953eV)0 0.7589694E+00 ( 20.653eV)0 0.4091566E+00 ( 11.134eV)0 0.3724148E+00 ( 10.134eV)0 0.3653913E+00 ( 90943eV)0 0.3379063E+00 ( 90195eV)0 0.3238763E+00 ( 8.813eV)0 0.3192440E+00 ( 8.687eV)0 0.2529747E+00 ( 6.884eV)0 0.2416089E+00 ( 6.575eV)0 0.2009586E+00 ( 5.468eV)0 0.1720325E+00 ( 4.681eV)0 0.7023834E-01 ( 1.911eV)0 0.5471203E-01 ( 1.489eV)0 -0.3228806E-01 ( -0.879eV)0 -0.4851647E-01 ( 1.320eV)0 -01572583E+00 ( -4.279eV)0 -0.1873523E+00 ( -5.098eV)0 oBrillou i zont porin: 440 pathlength= 68.794690 k =< 0909 0545 0273> . 0 =< 0855 0513 0257> 0 orbistase di2ies:0 0.1502215E+01 ( 40.878eV)0 0.1475163E+01 ( 40.142eV)0 0.1378138E+01 ( 370501eV)0 0.1365498E+01 ( 370157eV)0 0.1312629E+01 ( 35.719eV)0 0.1303478E+01 ( 35.470eV)0 0.1297419E+01 ( 35.305eV)0 0.1276791E+01 ( 34.744eV)0 0.1195964E+01 ( 32.544eV)0 0.1161952E+01 ( 31.619eV)0 0.1052314E+01 ( 28.635eV)0 0.1043296E+01 ( 28.390eV)0 0.1.26024E+01 ( 270920eV)0 0.9889733E+00 ( 26.912eV)0 0.9873177E+00 ( 26.866eV)0 0.9589524E+00 ( 26.095eV)0 0.9433648E+00 ( 250670eV)0 0.9225171E+00 ( 250103eV)0 0.9017825E+00 ( 24.539eV)0 0.8876560E+00 ( 240155eV)0 0.8699919E+00 ( 23.674eV)0 0.8587046E+00 ( 23.367eV)0 0.8319399E+00 ( 22.638eV)0 0.7898658E+00 ( 21.494eV)0 0.7660954E+00 ( 2 0847eV)0 0.7587832E+00 ( 20.648eV)0 0.4153720E+00 ( 11.303eV)0 0.3759008E+00 ( 10.229eV)0 0.3318551E+00 ( 9.030eV)0 0.3156840E+00 ( 8.590eV)0 0.3084490E+00 ( 8.393eV)0 0.3038793E+00 ( 8.269eV)0 0.2418425E+00 ( 6.581eV)0 0.2134260E+00 ( 5.808eV)0 0.2122277E+00 ( 5.775eV)0 0.1953009E+00 ( 5.314eV)0 0.1085883E+00 ( 2.955eV)0 0.8748264E-01 ( 20381eV)0 -0.2961192E-01 ( -0.806eV)0 -0.5240275E-01 ( 1.426eV)0 -01652877E+00 ( -4.498eV)0 -0.1955745E+00 ( -5.322eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 441 == 0 = OoptimisingBrillou i Zont Porin: 442 == 0 = OoptimisingBrillou i Zont Porin: 443 == 0 = OoptimisingBrillou i Zont Porin: 444 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 92251E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0186948E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0188211E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0186715E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred Warnsin: Lagrange Multiplier tolerance too high: 6.946331800683586E-0090 +Try ussinga smaller time stmp0 +Gram-Schmidt besing/peforred, spsi: 1 - 10 stmepest des cen iteraptons /peforred Warnsin: Lagrange Multiplier tolerance too high: 1.834723077618141E-0040 +Try ussinga smaller time stmp0 +Gram-Schmidt besing/peforred, spsi: 1 - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 441 pathlength= 69.654262 k =< 0.00 0636 0273> . 0 =< 0.00 0599 0257> 0 orbistase di2ies:0 0.1538763E+01 ( 41.872eV)0 0.1395552E+01 ( 370975eV)0 0.1391041E+01 ( 37.852eV)0 0.1346656E+01 ( 36.645eV)0 0.1319192E+01 ( 35.897eV)0 0.1311420E+01 ( 35.686eV)0 0.1295792E+01 ( 35.261eV)0 0.1258999E+01 ( 34.259eV)0 0.1254326E+01 ( 34.132eV)0 0.1156170E+01 ( 31.461eV)0 0.1063998E+01 ( 28.953eV)0 0.1062098E+01 ( 28.901eV)0 0.1017400E+01 ( 27.685eV)0 0.1011696E+01 ( 27.530eV)0 0.9990291E+00 ( 27.185eV)0 0.9869534E+00 ( 26.857eV)0 0.9412941E+00 ( 250614eV)0 0.9362397E+00 ( 25.477eV)0 0.8789923E+00 ( 23.919eV)0 0.8725803E+00 ( 23.744eV)0 0.8582551E+00 ( 23.354eV)0 0.8341365E+00 ( 22.698eV)0 0.8131296E+00 ( 22.127eV)0 0.7695823E+00 ( 20.942eV)0 0.7565776E+00 ( 200588eV)0 0.7482334E+00 ( 2 0361eV)0 0.4496067E+00 ( 12.235eV)0 0.3343128E+00 ( 9.097eV)0 0.3326917E+00 ( 9.053eV)0 0.3158464E+00 ( 8.595eV)0 0.3042142E+00 ( 8.278eV)0 0.2965305E+00 ( 8.069eV)0 0.2559034E+00 ( 6.964eV)0 0.2113087E+00 ( 5.750eV)0 0.2094781E+00 ( 5.700eV)0 0.1575111E+00 ( 4.286eV)0 0.1520177E+00 ( 4.137eV)0 0.9419415E-01 ( 20563eV)0 -0.4737526E-02 ( -0.129eV)0 -0.7539959E-01 ( 2.052eV)0 -0.1326603E+00 ( -3.610eV)0 -02234460E+00 ( -6.080eV)0 oBrillou i zont porin: 442 pathlength= 69.739793 k =< 0.91 0636 0273> . 0 =< 0.86 0599 0257> 0 orbistase di2ies:0 0.1454536E+01 ( 39.580eV)0 0.1403592E+01 ( 38.194eV)0 0.1394523E+01 ( 370947eV)0 0.1358624E+01 ( 36.970eV)0 0.1332531E+01 ( 36.260eV)0 0.1302891E+01 ( 35.454eV)0 0.1293645E+01 ( 35.202eV)0 0.1267699E+01 ( 34.496eV)0 0.1248270E+01 ( 33.967eV)0 0.1170428E+01 ( 31.849eV)0 0.1052148E+01 ( 28.631eV)0 0.1051616E+01 ( 28.616eV)0 0.1020119E+01 ( 270759eV)0 0.1006083E+01 ( 27.377eV)0 0.9993025E+00 ( 27.193eV)0 0.9766213E+00 ( 26.575eV)0 0.9478734E+00 ( 25.793eV)0 0.9372003E+00 ( 25.503eV)0 0.8939178E+00 ( 24.325eV)0 0.8896320E+00 ( 240208eV)0 0.8526480E+00 ( 23.202eV)0 0.8337353E+00 ( 22.687eV)0 0.7974763E+00 ( 21.701eV)0 0.7718662E+00 ( 210004eV)0 0.7520703E+00 ( 20.465eV)0 0.7503508E+00 ( 20.418eV)0 0.4461963E+00 ( 12.142eV)0 0.3613338E+00 ( 9.832eV)0 0.3338205E+00 ( 9.084eV)0 0.3181846E+00 ( 8.658eV)0 0.3012693E+00 ( 8.198eV)0 0.2769038E+00 ( 7.535eV)0 0.2744782E+00 ( 7.469eV)0 0.2320661E+00 ( 6.315eV)0 0.1853660E+00 ( 5.044eV)0 0.1807287E+00 ( 4.918eV)0 0.1337668E+00 ( 3.640eV)0 0.7453528E-01 ( 20028eV)0 -08975399E-02 ( -0.244eV)0 -0.7321630E-01 ( 1.992eV)0 -0.1300688E+00 ( -3.539eV)0 -0.2206506E+00 ( -6.004eV)0 oBrillou i zont porin: 443 pathlength= 69.825323 k =< 0182 0636 0273> . 0 =< 0171 0599 0257> 0 orbistase di2ies:0 0.1542481E+01 ( 41.973eV)0 0.1412108E+01 ( 38.426eV)0 0.1400732E+01 ( 38.116eV)0 0.1382265E+01 ( 370614eV)0 0.1352147E+01 ( 36.794eV)0 0.1293399E+01 ( 35.195eV)0 0.1292103E+01 ( 35.160eV)0 0.1288990E+01 ( 35.075eV)0 0.1239621E+01 ( 33.732eV)0 0.1201433E+01 ( 320693eV)0 0.1040068E+01 ( 28.302eV)0 0.1025006E+01 ( 27.892eV)0 0.1024513E+01 ( 27.879eV)0 0.1001634E+01 ( 27.256eV)0 0.9763559E+00 ( 260568eV)0 0.9722984E+00 ( 26.458eV)0 0.9494272E+00 ( 250835eV)0 0.9457095E+00 ( 250734eV)0 0.9234441E+00 ( 250128eV)0 0.9092505E+00 ( 24.742eV)0 0.8407734E+00 ( 22.879eV)0 0.8320477E+00 ( 22.641eV)0 0.7793474E+00 ( 210207eV)0 0.7762264E+00 ( 210122eV)0 0.7565241E+00 ( 20.586eV)0 0.7478251E+00 ( 20.350eV)0 0.4368003E+00 ( 11.886eV)0 0.3923338E+00 ( 10.676eV)0 0.3374415E+00 ( 9.182eV)0 0.3252524E+00 ( 8.851eV)0 0.3160910E+00 ( 8.601eV)0 0.3046432E+00 ( 8.290eV)0 0.2595090E+00 ( 7.062eV)0 0.2337206E+00 ( 6.360eV)0 0.2292022E+00 ( 6.237eV)0 0.1472043E+00 ( 4.006eV)0 0.9588047E-01 ( 2.609eV)0 0.5792460E-01 ( 1.576eV)0 -02692025E-01 ( -0.733eV)0 -0.6701822E-01 ( 1.824eV)0 -0.1223667E+00 ( -3.330eV)0 -02122978E+00 ( -5.777eV)0 oBrillou i zont porin: 444 pathlength= 69.910854 k =< 0273 0636 0273> . 0 =< 0257 0599 0257> 0 orbistase di2ies:0 0.1536956E+01 ( 41.823eV)0 0.1496758E+01 ( 40.729eV)0 0.1403718E+01 ( 38.197eV)0 0.1403718E+01 ( 38.197eV)0 0.1370767E+01 ( 37.301eV)0 0.1322933E+01 ( 35.999eV)0 0.1287120E+01 ( 35.025eV)0 0.1281359E+01 ( 34.868eV)0 0.1235278E+01 ( 330614eV)0 0.1235278E+01 ( 330614eV)0 0.1060749E+01 ( 28.865eV)0 0.1020035E+01 ( 27.757eV)0 0.1020035E+01 ( 27.757eV)0 0.9862884E+00 ( 26.838eV)0 0.9774442E+00 ( 26.598eV)0 0.9774442E+00 ( 26.598eV)0 0.9403867E+00 ( 25.589eV)0 0.9254513E+00 ( 250183eV)0 0.9167064E+00 ( 24.945eV)0 0.9167064E+00 ( 24.945eV)0 0.8337244E+00 ( 22.687eV)0 0.8265423E+00 ( 22.492eV)0 0.7928173E+00 ( 21.574eV)0 0.7662135E+00 ( 20.850eV)0 0.7662135E+00 ( 20.850eV)0 0.7554306E+00 ( 20.556eV)0 0.4261328E+00 ( 11.596eV)0 0.4085971E+00 ( 11.119eV)0 0.3451640E+00 ( 9.392eV)0 0.3372508E+00 ( 9.177eV)0 0.3372508E+00 ( 9.177eV)0 0.3210729E+00 ( 8.737eV)0 0.2791588E+00 ( 7.596eV)0 0.2791588E+00 ( 7.596eV)0 0.1940820E+00 ( 5.281eV)0 0.1093941E+00 ( 2.977eV)0 0.6056272E-01 ( 1.648eV)0 0.6056269E-01 ( 1.648eV)0 -0.5828850E-01 ( 1.586eV)0 -0.5828851E-01 ( 1.586eV)0 -0.1098236E+00 ( -2.988eV)0 -0.1984728E+00 ( -5.401eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 445 == 0 = OoptimisingBrillou i Zont Porin: 446 == 0 = OoptimisingBrillou i Zont Porin: 447 == 0 = OoptimisingBrillou i Zont Porin: 448 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0879318E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0844006E-04 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0889561E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0906488E-04 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 445 pathlength= 69.996385 k =< 0363 0636 0273> . 0 =< 0342 0599 0257> 0 orbistase di2ies:0 0.1502010E+01 ( 40.872eV)0 0.1457548E+01 ( 390662eV)0 0.1418087E+01 ( 38.588eV)0 0.1385979E+01 ( 37.715eV)0 0.1385979E+01 ( 37.715eV)0 0.1338743E+01 ( 36.429eV)0 0.1289469E+01 ( 35.089eV)0 0.1264030E+01 ( 34.396eV)0 0.1264030E+01 ( 34.396eV)0 0.1233224E+01 ( 33.558eV)0 0.1071076E+01 ( 29.146eV)0 0.1057898E+01 ( 28.787eV)0 0.1033578E+01 ( 28.125eV)0 0.1033578E+01 ( 28.125eV)0 0.943026llou i Zont73E+02) 0 ( 1.648eV)0 -0.58.4683677E-01 (05otecoriectly formattcd---586eV)0 -0.1098238eV)0 0.8850053E+00 ( 24.082eV)0 0.8850053E+00 ( 24.082eV)0 0.8372832E+00 ( 220784eV)0 0.8235936E+00 ( 22.411eV)0 0.8070493E+00 ( 21.961eV)0 0.7783719E+00 ( 210181eV)0 0.7783719E+00 ( 210181eV)0 0.7725561E+00 ( 21.022eV)0 0.4230628E+00 ( 11.512eV)0 0.3976649E+00 ( 10.821eV)0 0.3556489E+00 ( 90678eV)0 0.3556489E+00 ( 90678eV)0 0.3548423E+00 ( 90656eV)0 0.3236510E+00 ( 8.807eV)0 0.3236510E+00 ( 8.807eV)0 0.2943018E+00 ( 8.008eV)0 0.1574516E+00 ( 4.285eV)0 0.7514329E-01 ( 20045eV)0 0.7514319E-01 ( 20045eV)0 0.3536868E-01 ( 0.962eV)0 -0.5175207E-01 ( 1.408eV)0 -0.9308910E-01 ( 2.533eV)0 -0.9308912E-01 ( 2.533eV)0 -0.1792823E+00 ( -4.879eV)0 oBrillou i zont porin: 446 pathlength= 7 0.81915 k =< 0455 0636 0273> . 0 =< 0428 0599 0257> 0 orbistase di2ies:0 0.1467049E+01 ( 39.921eV)0 0.1432791E+01 ( 38.989eV)0 0.1413827E+01 ( 38.473eV)0 0.1399015E+01 ( 38.069eV)0 0.1364017E+01 ( 37.117eV)0 0.1344929E+01 ( 36.598eV)0 0.1291097E+01 ( 35.133eV)0 0.1283100E+01 ( 34.915eV)0 0.1244565E+01 ( 33.867eV)0 0.1233503E+01 ( 33.566eV)0 0.1080647E+01 ( 29.406eV)0 0.1070853E+01 ( 29.140eV)0 0.1.65890E+01 ( 29.005eV)0 0.1050628E+01 ( 28.589eV)0 0.9358676E+00 ( 250466eV)0 0.9356532E+00 ( 250461eV)0 0.8949970 -0.1098354eV)0 0.8698234E+00 ( 23.669eV)0 0.8589253E+00 ( 23.373eV)0 0.8578316E+00 ( 23.343eV)0 0.8475566E+00 ( 23.063eV)0 0.8371761E+00 ( 220781eV)0 0.8085679E+00 ( 22.002eV)0 0.8028189E+00 ( 210846eV)0 0.7946348E+00 ( 21.623eV)0 0.7913043E+00 ( 21.533eV)0 0.4093249E+00 ( 11.138eV)0 0.3830080E+00 ( 10.422eV)0 0.3778910E+00 ( 10.283eV)0 0.3632954E+00 ( 9.886eV)0 0.3627750E+00 ( 9.872eV)0 0.3551356E+00 ( 9.664eV)0 0.3179750E+00 ( 8.653eV)0 0.3074165E+00 ( 8.365eV)0 0.1248599E+00 ( 3.398eV)0 0.9712761E-01 ( 20643eV)0 0.4717678E-01 ( 1.284eV)0 0.3074455E-01 ( 0.837eV)0 -0.5691478E-01 ( 1.549eV)0 -0.7384145E-01 ( 2.009eV)0 -0.1259630E+00 ( -3.428eV)0 -01549711E+00 ( -4.217eV)0 oBrillou i zont porin: 447 pathlength= 7 0167446 k =< 0545 0636 0273> . 0 =< 0513 0599 0257> 0 orbistase di2ies:0 0.1447899E+01 ( 39.400eV)0 0.1432792E+01 ( 38.989eV)0 0.1413828E+01 ( 38.473eV)0 0.1399015E+01 ( 38.069eV)0 0.1364017E+01 ( 37.117eV)0 0.1344929E+01 ( 36.598eV)0 0.1291097E+01 ( 35.133eV)0 0.1283100E+01 ( 34.915eV)0 0.1244565E+01 ( 33.867eV)0 0.1233503E+01 ( 33.566eV)0 0.1080647E+01 ( 29.406eV)0 0.1070853E+01 ( 29.140eV)0 0.1.65890E+01 ( 29.005eV)0 0.1050628E+01 ( 28.589eV)0 0.9358675otecoriectly66eV)0 0.9356532E+00 ( 250461eV)0 0.8949969E+00 ( 24.354eV)0 0.8698233E+00 ( 23.669eV)0 0.8589268E+00 ( 23.373eV)0 0.8578315E+00 ( 23.343eV)0 0.8475565E+00 ( 23.063eV)0 0.8371746E+00 ( 22.781eV)0 0.8085680E+00 ( 22.002eV)0 0.8028188E+00 ( 21.846eV)0 0.7946345E+00 ( 21.623eV)0 0.7913042E+00 ( 210533eV)0 0.4093247E+00 ( 110138eV)0 0.3830081E+00 ( 10.422eV)0 0.3778909E+00 ( 10.283eV)0 0.3632953E+00 ( 9.886eV)0 0.3627750E+00 ( 9.872eV)0 0.3551355E+00 ( 9.664eV)0 0.3179749E+00 ( 8.653eV)0 0.3074166E+00 ( 8.365eV)0 0.1248599E+00 ( 3.398eV)0 0.9712744E-01 ( 20643eV)0 0.4717711E-01 ( 1.284eV)0 0.3074438E-01 ( 0.837eV)0 -0.5691497E-01 ( 1.549eV)0 -0.7384211E-01 ( 2.009eV)0 -0.1259632E+00 ( -3.428eV)0 -01549711E+00 ( -4.217eV)0 oBrillou i zont porin: 448 pathlength= 7 0252977 k =< 0636 0636 0273> . 0 =< 0599 0599 0257> 0 orbistase di2ies:0 0.1457548E+01 ( 390662eV)0 0.1418087E+01 ( 38.588eV)0 0.1402681E+01 ( 38.169eV)0 0.1385980E+01 ( 37.715eV)0 0.1385979E+01 ( 37.715eV)0 0.1338744E+01 ( 36.429eV)0 0.1289469E+01 ( 35.089eV)0 0.1264030E+01 ( 34.396eV)0 0.1264030E+01 ( 34.396eV)0 0.1233224E+01 ( 33.558eV)0 0.1071074E+01 ( 29.146eV)0 0.1057896E+01 ( 28.787eV)0 0.1033583E+01 ( 28.125eV)0 0.1033578E+01 ( 28.125eV)0 0.9430262E+00 ( 2503E+02) 0 ( 10E+00 ( -0.58.4683677E-01 (05E+00 ( -0.58.4683677E-86eV29E+00 ( 24.238eV)0 0.8850055E+00 ( 24.082eV)0 0.8850054E+00 ( 24.082eV)0 0.8372833E+00 ( 22.784eV)0 0.8235936E+00 ( 22.411eV)0 0.8070492E+00 ( 210961eV)0 0.7783720E+00 ( 210181eV)0 0.7783720E+00 ( 210181eV)0 0.7725561E+00 ( 21.022eV)0 0.4230626E+00 ( 11.512eV)0 0.3976650E+00 ( 10.821eV)0 0.3556490E+00 ( 9.678eV)0 0.3556490E+00 ( 9.678eV)0 0.3548422E+00 ( 9.656eV)0 0.3236510E+00 ( 8.807eV)0 0.3236510E+00 ( 8.807eV)0 0.2943019E+00 ( 8.008eV)0 0.1574516E+00 ( 4.285eV)0 0.7514321E-01 ( 20045eV)0 0.7514313E-01 ( 20045eV)0 0.3536877E-01 ( 0.962eV)0 -0.5175211E-01 ( 1.408eV)0 -0.9308907E-01 ( 2.533eV)0 -0.9308910E-01 ( 2.533eV)0 -0.1792823E+00 ( -4.879eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 449 == 0 = OoptimisingBrillou i Zont Porin: 450 == 0 = OoptimisingBrillou i Zont Porin: 451 == 0 = OoptimisingBrillou i Zont Porin: 452 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 09(0508E-04 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0106452E-03 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0102364E-03 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0187475E-03 ( -04 1998E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 449 pathlength= 7 0338507 k =< 0727 0636 0273> . 0 =< 0684 0599 0257> 0 orbistase di2ies:0 0.1467167E+01 ( 39.924eV)0 0.1403718E+01 ( 38.197eV)0 0.1403717E+01 ( 38.197eV)0 0.1397513E+01 ( 38.029eV)0 0.1370766E+01 ( 37.301eV)0 0.1322933E+01 ( 35.999eV)0 0.1287120E+01 ( 35.025eV)0 0.1281359E+01 ( 34.868eV)0 0.1235279E+01 ( 330614eV)0 0.1235278E+01 ( 330614eV)0 0.1060749E+01 ( 28.865eV)0 0.1020035E+01 ( 27.757eV)0 0.1020035E+01 ( 27.757eV)0 0.9862883E+00 ( 26.838eV)0 0.9774443E+00 ( 26.598eV)0 0.9774442E+00 ( 26.598eV)0 0.9403866E+00 ( 250589eV)0 0.9254515otecoriectl183eV)0 0.9167065E+00 ( 24.945eV)0 0.9167064E+00 ( 24.945eV)0 0.8337244E+00 ( 22.687eV)0 0.8265423E+00 ( 22.492eV)0 0.7928173E+00 ( 21.574eV)0 0.7662136E+00 ( 20.850eV)0 0.7662135E+00 ( 20.850eV)0 0.7554306E+00 ( 20.556eV)0 0.4261327E+00 ( 110596eV)0 0.4085972E+00 ( 110119eV)0 0.3451641E+00 ( 9.392eV)0 0.3372508E+00 ( 9.177eV)0 0.3372506E+00 ( 9.177eV)0 0.3210730E+00 ( 8.737eV)0 0.2791589E+00 ( 7.596eV)0 0.2791589E+00 ( 7.596eV)0 0.1940821E+00 ( 5.281eV)0 0.1093941E+00 ( 2.977eV)0 0.6056280E-01 ( 1.648eV)0 0.6056261E-01 ( 1.648eV)0 -0.5828844E-01 ( 1.586eV)0 -0.5828852E-01 ( 1.586eV)0 -0.1098235E+00 ( -2.988eV)0 -0.1984728E+00 ( -5.401eV)0 oBrillou i zont porin: 450 pathlength= 7 0424038 k =< 0818 0636 0273> . 0 =< 0770 0599 0257> 0 orbistase di2ies:0 0.1467818E+01 ( 390942eV)0 0.1412108E+01 ( 38.426eV)0 0.1400730E+01 ( 38.116eV)0 0.1382265E+01 ( 370614eV)0 0.1352147E+01 ( 36.794eV)0 0.1293399E+01 ( 35.195eV)0 0.1292102E+01 ( 35.160eV)0 0.1288991E+01 ( 35.075eV)0 0.1239621E+01 ( 33.732eV)0 0.1201433E+01 ( 320693eV)0 0.1040068E+01 ( 28.302eV)0 0.1025006E+01 ( 27.892eV)0 0.1024513E+01 ( 27.879eV)0 0.1001634E+01 ( 27.256eV)0 0.9763560E+00 ( 260568eV)0 0.9722984E+00 ( 26.458eV)0 0.9494273E+00 ( 250835eV)0 0.9457095E+00 ( 250734eV)0 0.9234442E+00 ( 250128eV)0 0.9092506E+00 ( 24.742eV)0 0.8407735E+00 ( 22.879eV)0 0.8320477E+00 ( 22.641eV)0 0.7793474E+00 ( 210207eV)0 0.7762263E+00 ( 21.122eV)0 0.7565241E+00 ( 20.586eV)0 0.7478252E+00 ( 20.350eV)0 0.4368003E+00 ( 11.886eV)0 0.3923338E+00 ( 10.676eV)0 0.3374414E+00 ( 9.182eV)0 0.3252525E+00 ( 8.851eV)0 0.3160909E+00 ( 8.601eV)0 0.3046434E+00 ( 8.290eV)0 0.2595091E+00 ( 7.062eV)0 0.2337206E+00 ( 6.360eV)0 0.2292023E+00 ( 6.237eV)0 0.1472042E+00 ( 4.006eV)0 0.9588053E-01 ( 20609eV)0 0.5792449E-01 ( 1.576eV)0 -02692018E-01 ( -0.733eV)0 -0.6701822E-01 ( 1.824eV)0 -0.1223667E+00 ( -3.330eV)0 -02122978E+00 ( -5.777eV)0 oBrillou i zont porin: 451 pathlength= 7 0509569 k =< 0909 0636 0273> . 0 =< 0855 0599 0257> 0 orbistase di2ies:0 0.1537239E+01 ( 41.831eV)0 0.1403591E+01 ( 38.194eV)0 0.1394524E+01 ( 370947eV)0 0.1358624E+01 ( 36.970eV)0 0.1332531E+01 ( 36.260eV)0 0.1302890E+01 ( 35.454eV)0 0.1293644E+01 ( 35.202eV)0 0.1267698E+01 ( 34.496eV)0 0.1248269E+01 ( 330967eV)0 0.1170428E+01 ( 31.849eV)0 0.1052147E+01 ( 28.631eV)0 0.1051616E+01 ( 28.616eV)0 0.1020118E+01 ( 270759eV)0 0.1006084E+01 ( 27.377eV)0 0.9993024E+00 ( 27.193eV)0 0.9766224E+00 ( 26.575eV)0 0.9478736E+00 ( 250793eV)0 0.9372003E+00 ( 25.503eV)0 0.8939178E+00 ( 24.325eV)0 0.8896326E+00 ( 24.208eV)0 0.8526440E+00 ( 23.202eV)0 0.8337386E+00 ( 22.687eV)0 0.7974763E+00 ( 21.701eV)0 0.7718671E+00 ( 21.004eV)0 0.7520703E+00 ( 20.465eV)0 0.7503510E+00 ( 0.418eV)0 0.4461962E+00 ( 12.142eV)0 0.3613341E+00 ( 9.832eV)0 0.3338205E+00 ( 9.084eV)0 0.3181844E+00 ( 8.658eV)0 0.3012683E+00 ( 8.198eV)0 0.2769040E+00 ( 7.535eV)0 0.2744784E+00 ( 7.469eV)0 0.2320671E+00 ( 6.315eV)0 0.1853661E+00 ( 5.044eV)0 0.1807287E+00 ( 4.918eV)0 0.1337669E+00 ( 3.640eV)0 0.7453518E-01 ( 20028eV)0 -08974781E-02 ( -0.244eV)0 -0.7321595E-01 ( 1.992eV)0 -0.1300686E+00 ( -3.539eV)0 -0.2206505E+00 ( -6.004eV)0 oBrillou i zont porin: 452 pathlength= 71.369141 k =< 0.00 0727 0273> . 0 =< 0.00 0684 0257> 0 orbistase di2ies:0 0.1448724E+01 ( 39.422eV)0 0.1427167E+01 ( 380835eV)0 0.1370145E+01 ( 370284eV)0 0.1339549E+01 ( 36.451eV)0 0.1339549E+01 ( 36.451eV)0 0.1307186E+01 ( 35.571eV)0 0.1307185E+01 ( 35.571eV)0 0.1285106E+01 ( 34.970eV)0 0.1271762E+01 ( 34.607eV)0 0.1184537E+01 ( 32.233eV)0 0.1085398E+01 ( 29.535eV)0 0.1062086E+01 ( 28.901eV)0 0.1062086E+01 ( 28.901eV)0 0.1027894E+01 ( 27.971eV)0 0.1025506E+01 ( 27.906eV)0 0.9707229E+00 ( 26.415eV)0 0.9707229E+00 ( 26.415eV)0 0.9375567E+00 ( 25.512eV)0 0.8459880E+00 ( 23.021eV)0 0.8459880E+00 ( 23.021eV)0 0.8188429E+00 ( 22.282eV)0 0.8175040E+00 ( 22.246eV)0 0.7637150E+00 ( 20.782eV)0 0.7553757E+00 ( 20.555eV)0 0.7553757E+00 ( 20.555eV)0 0.7251137E+00 ( 19.732eV)0 0.4688191E+00 ( 12.757eV)0 0.3659181E+00 ( 9.957eV)0 0.3385772E+00 ( 9.213eV)0 0.3088139E+00 ( 8.403eV)0 0.2906361E+00 ( 7.909eV)0 0.2906361E+00 ( 7.909eV)0 0.2389361E+00 ( 6.502eV)0 0.2389361E+00 ( 6.502eV)0 0.1772316E+00 ( 4.823eV)0 0.1772316E+00 ( 4.823eV)0 0.1503922E+00 ( 4.092eV)0 0.7745363E-01 ( 20108eV)0 0.1728351E-01 ( 0.470eV)0 -09274324E-01 ( 2.524eV)0 -0.9274324E-01 ( 2.524eV)0 -0.2431399E+00 ( -6.616eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 453 == 0 = OoptimisingBrillou i Zont Porin: 454 == 0 = OoptimisingBrillou i Zont Porin: 455 == 0 = OoptimisingBrillou i Zont Porin: 456 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 91563E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0204841E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0178955E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0922384E-04 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 453 pathlength= 71.454672 k =< 0.91 0727 0273> . 0 =< 0.86 0684 0257> 0 orbistase di2ies:0 0.1554105E+01 ( 42.290eV)0 0.1423123E+01 ( 38.725eV)0 0.1372300E+01 ( 37.342eV)0 0.1353831E+01 ( 36.840eV)0 0.1353831E+01 ( 36.840eV)0 0.1295834E+01 ( 35.262eV)0 0.1295834E+01 ( 35.262eV)0 0.1283653E+01 ( 34.930eV)0 0.1280486E+01 ( 34.844eV)0 0.1200873E+01 ( 320678eV)0 0.1066724E+01 ( 29.027eV)0 0.1050755E+01 ( 28.593eV)0 0.1050755E+01 ( 28.593eV)0 0.1032433E+01 ( 28.094eV)0 0.1018736E+01 ( 270721eV)0 0.9708328E+00 ( 26.418eV)0 0.9708326E+00 ( 26.418eV)0 0.9405009E+00 ( 25.593eV)0 0.8662399E+00 ( 23.572eV)0 0.8662397E+00 ( 23.572eV)0 0.8178902E+00 ( 220256eV)0 0.8145584E+00 ( 22.165eV)0 0.7682817E+00 ( 20.906eV)0 0.7468805E+00 ( 20.324eV)0 0.7468805E+00 ( 20.324eV)0 0.7272514E+00 ( 19.790eV)0 0.4639635E+00 ( 12.625eV)0 0.3910902E+00 ( 10.642eV)0 0.3111701E+00 ( 8.467eV)0 0.3095946E+00 ( 8.425eV)0 0.2978599E+00 ( 8.105eV)0 0.2978599E+00 ( 8.105eV)0 0.2481092E+00 ( 6.751eV)0 0.2481091E+00 ( 6.751eV)0 0.1731322E+00 ( 4.711eV)0 0.1596107E+00 ( 4.343eV)0 0.1596106E+00 ( 4.343eV)0 0.7507431E-01 ( 20043eV)0 0.2107374E-02 ( 0.57eV)0 -0.9032324E-01 ( 2.458eV)0 -0.9032325E-01 ( 2.458eV)0 -0.2403179E+00 ( -6.539eV)0 oBrillou i zont porin: 454 pathlength= 71.540202 k =< 0182 0727 0273> . 0 =< 0171 0684 0257> 0 orbistase di2ies:0 0.1491140E+01 ( 40.576eV)0 0.1411384E+01 ( 38.406eV)0 0.1375757E+01 ( 37.437eV)0 0.1375756E+01 ( 37.437eV)0 0.1370133E+01 ( 370284eV)0 0.1305941E+01 ( 35.537eV)0 0.1281388E+01 ( 34.869eV)0 0.1279231E+01 ( 34.810eV)0 0.1279230E+01 ( 34.810eV)0 0.1231626E+01 ( 33.515eV)0 0.1048408E+01 ( 28.529eV)0 0.1028362E+01 ( 270983eV)0 0.1020048E+01 ( 270757eV)0 0.1020048E+01 ( 270757eV)0 0.9943835E+00 ( 27.059eV)0 0.9706036E+00 ( 26.412eV)0 0.9706033E+00 ( 26.412eV)0 0.9494576E+00 ( 250836eV)0 0.9109431E+00 ( 24.788eV)0 0.9109431E+00 ( 24.788eV)0 0.8166692E+00 ( 220223eV)0 0.8077986E+00 ( 210981eV)0 0.7812813E+00 ( 210260eV)0 0.7378237E+00 ( 20.077eV)0 0.7378237E+00 ( 20.077eV)0 0.7334587E+00 ( 19.959eV)0 0.4504621E+00 ( 12.258eV)0 0.4178203E+00 ( 11.370eV)0 0.3181773E+00 ( 8.658eV)0 0.3146227E+00 ( 8.561eV)0 0.3146226E+00 ( 8.561eV)0 0.2696991E+00 ( 7.339eV)0 0.2602918E+00 ( 7.083eV)0 0.2602918E+00 ( 7.083eV)0 0.2189886E+00 ( 5.959eV)0 0.1261080E+00 ( 3.432eV)0 0.1261075E+00 ( 3.432eV)0 0.7919334E-01 ( 20155eV)0 -0.3266270E-01 ( -0.889eV)0 -0.8320819E-01 ( 2.264eV)0 -0.8320851E-01 ( 2.264eV)0 -0.2318812E+00 ( -6.310eV)0 oBrillou i zont porin: 455 pathlength= 71.625733 k =< 0273 0727 0273> . 0 =< 0257 0684 0257> 0 orbistase di2ies:0 0.1525131E+01 ( 410501eV)0 0.1393384E+01 ( 370916eV)0 0.1393383E+01 ( 370916eV)0 0.1393383E+01 ( 370916eV)0 0.1346069E+01 ( 36.629eV)0 0.1346069E+01 ( 36.629eV)0 0.1281923E+01 ( 34.883eV)0 0.1 (0571E+01 ( 34.302eV)0 0.1260571E+01 ( 34.302eV)0 0.1260571E+01 ( 34.302eV)0 0.1062044E+01 ( 28.900eV)0 0.9847887E+00 ( 26.798eV)0 0.9847886E+00 ( 26.798eV)0 0.9847885E+00 ( 26.798eV)0 0.9646072E+00 ( 26.249eV)0 0.9646070E+00 ( 26.248eV)0 0.9646069E+00 ( 26.248eV)0 0.9614458E+00 ( 26.162eV)0 0.9614456E+00 ( 26.162eV)0 0.9614455E+00 ( 26.162eV)0 0.8194122E+00 ( 220298eV)0 0.8011475E+00 ( 210801eV)0 0.8011475E+00 ( 210801eV)0 0.7431777E+00 ( 20.223eV)0 0.7431777E+00 ( 20.223eV)0 0.7431777E+00 ( 20.223eV)0 0.4309630E+00 ( 11.727eV)0 0.4309629E+00 ( 11.727eV)0 0.3296213E+00 ( 8.970eV)0 0.3296212E+00 ( 8.970eV)0 0.3296212E+00 ( 8.970eV)0 0.2703798E+00 ( 7.357eV)0 0.2703798E+00 ( 7.357eV)0 0.2703798E+00 ( 7.357eV)0 0.2305548E+00 ( 6.274eV)0 0.9123069E-01 ( 20483eV)0 0.9123063E-01 ( 20483eV)0 0.9123060E-01 ( 20483eV)0 -0.7199730E-01 ( 1.959eV)0 -0.7199730E-01 ( 1.959eV)0 -0.7199732E-01 ( 1.959eV)0 -0.2179005otecorie-5.929eV)0 oBrillou i zont porin: 456 pathlength= 71.711264 k =< 0363 0727 0273> . 0 =< 0342 0684 0257> 0 orbistase di2ies:0 0.1536957E+01 ( 41.823eV)0 0.1403718E+01 ( 38.197eV)0 0.1403718E+01 ( 38.197eV)0 0.1397511E+01 ( 38.029eV)0 0.1370766E+01 ( 37.301eV)0 0.1322934E+01 ( 35.999eV)0 0.1287119E+01 ( 35.025eV)0 0.1281359E+01 ( 34.868eV)0 0.1235278E+01 ( 330614eV)0 0.1235278E+01 ( 330614eV)0 0.1060749E+01 ( 28.865eV)0 0.1020035E+01 ( 27.757eV)0 0.1020035E+01 ( 27.757eV)0 0.9862880E+00 ( 26.838eV)0 0.9774444E+00 ( 26.598eV)0 0.9774444E+00 ( 26.598eV)0 0.9403865otecoriectl589eV)0 0.9254515otecoriectl183eV)0 0.9167069E+00 ( 24.945eV)0 0.9167066E+00 ( 24.945eV)0 0.8337241E+00 ( 220687eV)0 0.8265424E+00 ( 22.492eV)0 0.7928178E+00 ( 21.574eV)0 0.7662136E+00 ( 20.850eV)0 0.7662136E+00 ( 20.850eV)0 0.7554308E+00 ( 20.556eV)0 0.4261329E+00 ( 11.596eV)0 0.4085973E+00 ( 11.119eV)0 0.3451642E+00 ( 9.392eV)0 0.3372510E+00 ( 9.177eV)0 0.3372509E+00 ( 9.177eV)0 0.3210730E+00 ( 8.737eV)0 0.2791588E+00 ( 7.596eV)0 0.2791587E+00 ( 7.596eV)0 0.1940820E+00 ( 5.281eV)0 0.1093941E+00 ( 2.977eV)0 0.6056294E-01 ( 1.648eV)0 0.6056287E-01 ( 1.648eV)0 -0.5828829E-01 ( 1.586eV)0 -0.5828831E-01 ( 1.586eV)0 -0.1098235otecorie-2.988eV)0 -0.1984726E+00 ( -5.401eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 457 == 0 = OoptimisingBrillou i Zont Porin: 458 == 0 = OoptimisingBrillou i Zont Porin: 459 == 0 = OoptimisingBrillou i Zont Porin: 460 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0953058E-04 ( -04 1999E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0877900E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0954941E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0922323E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 457 pathlength= 71.796794 k =< 0455 0727 0273> . 0 =< 0428 0684 0257> 0 orbistase di2ies:0 0.1489415E+01 ( 40.529eV)0 0.1454934E+01 ( 39.591eV)0 0.1407255E+01 ( 38.294eV)0 0.1407255E+01 ( 38.294eV)0 0.1345968E+01 ( 36.626eV)0 0.1325086E+01 ( 36.058eV)0 0.1292494E+01 ( 35.171eV)0 0.1291443E+01 ( 35.142eV)0 0.1208753E+01 ( 320892eV)0 0.1208753E+01 ( 320892eV)0 0.1062012E+01 ( 28.899eV)0 0.1062012E+01 ( 28.899eV)0 0.1041175E+01 ( 28.332eV)0 0.1013163E+01 ( 27.570eV)0 0.9772430E+00 ( 260592eV)0 0.9772430E+00 ( 260592eV)0 0.8981299E+00 ( 24.440eV)0 0.8897603E+00 ( 24.212eV)0 0.8677661E+00 ( 23.613eV)0 0.8677660E+00 ( 23.613eV)0 0.8611730E+00 ( 23.434eV)0 0.8564152E+00 ( 23.304eV)0 0.8011663E+00 ( 21.801eV)0 0.8011663E+00 ( 21.801eV)0 0.7817891E+00 ( 21.274eV)0 0.7688401E+00 ( 20.921eV)0 0.4035116E+00 ( 10.980eV)0 0.3857205E+00 ( 10.496eV)0 0.3668803E+00 ( 9.983eV)0 0.3641615E+00 ( 9.909eV)0 0.3390330E+00 ( 9.226eV)0 0.3390329E+00 ( 9.226eV)0 0.2849096E+00 ( 7.753eV)0 0.2849096E+00 ( 7.753eV)0 0.1613040E+00 ( 4.389eV)0 0.1328946E+00 ( 3.616eV)0 0.4035954E-01 ( 1.098eV)0 0.4035945E-01 ( 1.098eV)0 -0.4683652E-01 ( 1.274eV)0 -0.4683656E-01 ( 1.274eV)0 -0.1440379E+00 ( -3.920eV)0 -01737530E+00 ( -4.238eV)0 oBrillou i zont porin: 458 pathlength= 71.882325 k =< 0545 0727 0273> . 0 =< 0513 0684 0257> 0 orbistase di2ies:0 0.1508159E+01 ( 41.039eV)0 0.1454934E+01 ( 39.591eV)0 0.1407255E+01 ( 38.294eV)0 0.1407255E+01 ( 38.294eV)0 0.1345968E+01 ( 36.626eV)0 0.1325086E+01 ( 36.058eV)0 0.1292494E+01 ( 35.171eV)0 0.1291443E+01 ( 35.142eV)0 0.1208754E+01 ( 320892eV)0 0.1208753E+01 ( 320892eV)0 0.1062012E+01 ( 28.899eV)0 0.1062012E+01 ( 28.899eV)0 0.1041175E+01 ( 28.332eV)0 0.1013163E+01 ( 27.570eV)0 0.9772429E+00 ( 26.592eV)0 0.9772429E+00 ( 26.592eV)0 0.8981299E+00 ( 24.440eV)0 0.8897602E+00 ( 24.212eV)0 0.8677660E+00 ( 23.613eV)0 0.8677660E+00 ( 23.613eV)0 0.8611728E+00 ( 23.434eV)0 0.8564150E+00 ( 23.304eV)0 0.8011664E+00 ( 210801eV)0 0.8011663E+00 ( 21.801eV)0 0.7817890E+00 ( 210274eV)0 0.7688402E+00 ( 20.921eV)0 0.4035115E+00 ( 10.980eV)0 0.3857207E+00 ( 10.496eV)0 0.3668802E+00 ( 9.983eV)0 0.3641615E+00 ( 9.909eV)0 0.3390325E+00 ( 9.226eV)0 0.3390324E+00 ( 9.226eV)0 0.2849101E+00 ( 7.753eV)0 0.2849100E+00 ( 7.753eV)0 0.1613040E+00 ( 4.389eV)0 0.1328945E+00 ( 3.616eV)0 0.4035963E-01 ( 1.098eV)0 0.4035954E-01 ( 1.098eV)0 -0.4683665E-01 ( 1.275eV)0 -0.4683669E-01 ( 1.275eV)0 -0.1440378E+00 ( -3.919eV)0 -01737529E+00 ( -4.238eV)0 oBrillou i zont porin: 459 pathlength= 71.967856 k =< 0636 0727 0273> . 0 =< 0599 0684 0257> 0 orbistase di2ies:0 0.1536957E+01 ( 41.823eV)0 0.1403718E+01 ( 38.197eV)0 0.1403718E+01 ( 38.197eV)0 0.1397512E+01 ( 38.029eV)0 0.1370766E+01 ( 37.301eV)0 0.1322933E+01 ( 35.999eV)0 0.1287119E+01 ( 35.025eV)0 0.1281359E+01 ( 34.868eV)0 0.1235278E+01 ( 330614eV)0 0.1235278E+01 ( 330614eV)0 0.1060749E+01 ( 28.865eV)0 0.1020035E+01 ( 27.757eV)0 0.1020035E+01 ( 27.757eV)0 0.9862878E+00 ( 26.838eV)0 0.9774444E+00 ( 26.598eV)0 0.9774440E+00 ( 26.598eV)0 0.9403867E+00 ( 25.589eV)0 0.9254455otecoriectl183eV)0 0.9167V29E+00 ( 24.945eV)0 0.9167065E+00 ( 24.945eV)0 0.8337241E+00 ( 220687eV)0 0.8265426E+00 ( 22.492eV)0 0.7928173E+00 ( 21.574eV)0 0.7662136E+00 ( 20.850eV)0 0.7662136E+00 ( 20.850eV)0 0.7554309E+00 ( 20.556eV)0 0.4261327E+00 ( 110596eV)0 0.4085974E+00 ( 110119eV)0 0.3451642E+00 ( 9.392eV)0 0.3372507E+00 ( 9.177eV)0 0.3372507E+00 ( 9.177eV)0 0.3210729E+00 ( 8.737eV)0 0.2791589E+00 ( 7.596eV)0 0.2791588E+00 ( 7.596eV)0 0.1940821E+00 ( 5.281eV)0 0.1093941E+00 ( 2.977eV)0 0.6056225E-01 ( 1.648eV)0 0.6056219E-01 ( 1.648eV)0 -0.5828767E-01 ( 1.586eV)0 -0.5828769E-01 ( 1.586eV)0 -0.1098235otecorie-2.988eV)0 -0.1984727E+00 ( -5.401eV)0 oBrillou i zont porin: 460 pathlength= 72.053386 k =< 0727 0727 0273> . 0 =< 0684 0684 0257> 0 orbistase di2ies:0 0.1525131E+01 ( 410501eV)0 0.1393384E+01 ( 370916eV)0 0.1393384E+01 ( 370916eV)0 0.1393384E+01 ( 370916eV)0 0.1346069E+01 ( 36.629eV)0 0.1346069E+01 ( 36.629eV)0 0.1281922E+01 ( 34.883eV)0 0.1 (0571E+01 ( 34.302eV)0 0.1260571E+01 ( 34.302eV)0 0.1260571E+01 ( 34.302eV)0 0.1062044E+01 ( 28.900eV)0 0.9847886E+00 ( 26.798eV)0 0.9847881E+00 ( 26.798eV)0 0.9847881E+00 ( 26.798eV)0 0.9646076E+00 ( 26.249eV)0 0.9646076E+00 ( 26.249eV)0 0.9646070E+00 ( 26.248eV)0 0.9614457E+00 ( 26.162eV)0 0.9614456E+00 ( 26.162eV)0 0.9614455E+00 ( 26.162eV)0 0.8194113E+00 ( 220297eV)0 0.8011487E+00 ( 210801eV)0 0.8011475E+00 ( 210801eV)0 0.7431777E+00 ( 20.223eV)0 0.7431777E+00 ( 20.223eV)0 0.7431777E+00 ( 20.223eV)0 0.4309630E+00 ( 11.727eV)0 0.4309628E+00 ( 11.727eV)0 0.3296213E+00 ( 8.970eV)0 0.3296213E+00 ( 8.970eV)0 0.3296213E+00 ( 8.970eV)0 0.2703800E+00 ( 7.357eV)0 0.2703800E+00 ( 7.357eV)0 0.2703798E+00 ( 7.357eV)0 0.2305549E+00 ( 6.274eV)0 0.9123076E-01 ( 20483eV)0 0.9123069E-01 ( 20483eV)0 0.9123054E-01 ( 20483eV)0 -0.7199688E-01 ( 1.959eV)0 -0.7199719E-01 ( 1.959eV)0 -0.7199720E-01 ( 1.959eV)0 -0.2179003E+00 ( -5.929eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 461 == 0 = OoptimisingBrillou i Zont Porin: 462 == 0 = OoptimisingBrillou i Zont Porin: 463 == 0 = OoptimisingBrillou i Zont Porin: 464 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 05575E-03 ( -04 1999E+02) - error(afnte)= 0.213163E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0972800E-04 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0188314E-03 ( -04 1998E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0195080E-03 ( -04 1998E+02) - error(afnte)= 0.142109E-13 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 461 pathlength= 72.138917 k =< 0818 0727 0273> . 0 =< 0770 0684 0257> 0 orbistase di2ies:0 0.1697752E+01 ( 46.199eV)0 0.1491141E+01 ( 40.576eV)0 0.1411385E+01 ( 38.406eV)0 0.1375756E+01 ( 37.437eV)0 0.1375756E+01 ( 37.437eV)0 0.1370134E+01 ( 370284eV)0 0.1281388E+01 ( 34.869eV)0 0.1279230E+01 ( 34.810eV)0 0.1279230E+01 ( 34.810eV)0 0.1231625E+01 ( 33.514eV)0 0.1048408E+01 ( 28.529eV)0 0.1028363E+01 ( 27.983eV)0 0.1020048E+01 ( 270757eV)0 0.1020048E+01 ( 270757eV)0 0.9943834E+00 ( 27.059eV)0 0.9706033E+00 ( 26.412eV)0 0.9706032E+00 ( 26.412eV)0 0.9494575otecoriectl836eV)0 0.9109431E+00 ( 24.788eV)0 0.9109431E+00 ( 24.788eV)0 0.8166696E+00 ( 22.223eV)0 0.8077981E+00 ( 21.981eV)0 0.7812812E+00 ( 210260eV)0 0.7378235E+00 ( 20.077eV)0 0.7378234E+00 ( 20.077eV)0 0.7334587E+00 ( 19.959eV)0 0.4504624E+00 ( 12.258eV)0 0.4178198E+00 ( 11.370eV)0 0.3181774E+00 ( 8.658eV)0 0.3146230E+00 ( 8.561eV)0 0.3146229E+00 ( 8.561eV)0 0.2696993E+00 ( 7.339eV)0 0.2602919E+00 ( 7.083eV)0 0.2602919E+00 ( 7.083eV)0 0.2189880E+00 ( 5.959eV)0 0.1261078E+00 ( 3.432eV)0 0.1261077E+00 ( 3.432eV)0 0.7919329E-01 ( 20155eV)0 -0.3266219E-01 ( 0.889eV)0 -0.8320850E-01 ( 2.264eV)0 -0.8320851E-01 ( 2.264eV)0 -0.2318812E+00 ( -6.310eV)0 oBrillou i zont porin: 462 pathlength= 72.224448 k =< 0909 0727 0273> . 0 =< 0855 0684 0257> 0 orbistase di2ies:0 0.1460661E+01 ( 39.747eV)0 0.1423123E+01 ( 38.725eV)0 0.1372301E+01 ( 37.342eV)0 0.1353830E+01 ( 36.840eV)0 0.1353830E+01 ( 36.840eV)0 0.1295834E+01 ( 35.262eV)0 0.1295834E+01 ( 35.262eV)0 0.1283653E+01 ( 34.930eV)0 0.1280486E+01 ( 34.844eV)0 0.1200873E+01 ( 320678eV)0 0.1066724E+01 ( 29.027eV)0 0.1050755E+01 ( 28.593eV)0 0.1050755E+01 ( 28.593eV)0 0.1032433E+01 ( 28.094eV)0 0.1018736E+01 ( 270721eV)0 0.9708327E+00 ( 26.418eV)0 0.9708327E+00 ( 26.418eV)0 0.9405008E+00 ( 25.593eV)0 0.8662397E+00 ( 23.572eV)0 0.8662397E+00 ( 23.572eV)0 0.8178769E+00 ( 220256eV)0 0.8145719E+00 ( 22.166eV)0 0.7682817E+00 ( 20.906eV)0 0.7468805E+00 ( 20.324eV)0 0.7468804E+00 ( 20.324eV)0 0.7272515E+00 ( 19.790eV)0 0.4639635E+00 ( 12.625eV)0 0.3910903E+00 ( 10.642eV)0 0.3111702E+00 ( 8.467eV)0 0.3095948E+00 ( 8.425eV)0 0.2978599E+00 ( 8.105eV)0 0.2978599E+00 ( 8.105eV)0 0.2481090E+00 ( 6.751eV)0 0.2481090E+00 ( 6.751eV)0 0.1731319E+00 ( 4.711eV)0 0.1596111E+00 ( 4.343eV)0 0.1596110E+00 ( 4.343eV)0 0.7507427E-01 ( 20043eV)0 0.2107934E-02 ( 0.57eV)0 -0.9032308E-01 ( 2.458eV)0 -0.9032309E-01 ( 2.458eV)0 -0.2403178E+00 ( -6.539eV)0 oBrillou i zont porin: 463 pathlength= 73.084020 k =< 0.00 0818 0273> . 0 =< 0.00 0770 0257> 0 orbistase di2ies:0 0.1512248E+01 ( 41.151eV)0 0.1404219E+01 ( 38.211eV)0 0.1398625E+01 ( 38.059eV)0 0.1349047E+01 ( 36.710eV)0 0.1348898E+01 ( 36.706eV)0 0.1331350E+01 ( 36.228eV)0 0.1305258E+01 ( 35.518eV)0 0.1279282E+01 ( 34.811eV)0 0.1275983E+01 ( 34.722eV)0 0.1230915E+01 ( 33.495eV)0 0.1091239E+01 ( 29.694eV)0 0.1091134E+01 ( 29.692eV)0 0.1061324E+01 ( 28.880eV)0 0.1051227E+01 ( 28.606eV)0 0.1020224E+01 ( 270762eV)0 0.1015309E+01 ( 270628eV)0 0.1009421E+01 ( 27.468eV)0 0.8779756E+00 ( 23.891eV)0 0.8165612E+00 ( 220220eV)0 0.8093350E+00 ( 220023eV)0 0.8068100E+00 ( 21.955eV)0 0.8061881E+00 ( 21.938eV)0 0.7577622E+00 ( 20.620eV)0 0.7362678E+00 ( 20.035eV)0 0.7230571E+00 ( 19.676eV)0 0.7068853E+00 ( 19.235eV)0 0.4727929E+00 ( 12.865eV)0 0.3964001E+00 ( 10.787eV)0 0.3734407E+00 ( 10.162eV)0 0.2894390E+00 ( 7.876eV)0 0.2891884E+00 ( 7.869eV)0 0.2650745E+00 ( 7.213eV)0 0.2570791E+00 ( 6.996eV)0 0.2275977E+00 ( 6.193eV)0 0.1917606E+00 ( 5.218eV)0 0.1636367E+00 ( 4.453eV)0 0.1395774E+00 ( 3.798eV)0 0.6415307E-01 ( 1.746eV)0 0.3240468E-01 ( 0.882eV)0 -0.4880542E-01 ( 1.328eV)0 -01054525E+00 ( -2.870eV)0 -02572759E+00 ( -7.001eV)0 oBrillou i zont porin: 464 pathlength= 73.169551 k =< 0.91 0818 0273> . 0 =< 0.86 0770 0257> 0 orbistase di2ies:0 0.1520880E+01 ( 41.386eV)0 0.1401965E+01 ( 38.150eV)0 0.1398718E+01 ( 38.061eV)0 0.1367269E+01 ( 37.206eV)0 0.1356247E+01 ( 36.906eV)0 0.1323246E+01 ( 36.008eV)0 0.1286440E+01 ( 35.006eV)0 0.1286367E+01 ( 35.004eV)0 0.1275588E+01 ( 34.711eV)0 0.1239183E+01 ( 33.720eV)0 0.1083105E+01 ( 29.473eV)0 0.1082604E+01 ( 29.459eV)0 0.1049546E+01 ( 28.560eV)0 0.1037926E+01 ( 28.244eV)0 0.1025972E+01 ( 27.918eV)0 0.1015404E+01 ( 270631eV)0 0.10.9106E+01 ( 27.459eV)0 0.8816515otecoriec3.991eV)0 0.8427638E+00 ( 220933eV)0 0.8222792E+00 ( 220376eV)0 0.8088266E+00 ( 22.009eV)0 0.8053371E+00 ( 21.915eV)0 0.7435102E+00 ( 20.232eV)0 0.7434540E+00 ( 20.231eV)0 0.7248089E+00 ( 19.723eV)0 0.7067732E+00 ( 19.232eV)0 0.4669451E+00 ( 12.706eV)0 0.4176153E+00 ( 11.364eV)0 0.3459813E+00 ( 9.415eV)0 0.2982044E+00 ( 8.115eV)0 0.2921551E+00 ( 7.950eV)0 0.2749792E+00 ( 7.483eV)0 0.2609651E+00 ( 7.101eV)0 0.2181938E+00 ( 5.937eV)0 0.1817340E+00 ( 4.945eV)0 0.1775136E+00 ( 4.830eV)0 0.1305594E+00 ( 3.553eV)0 0.8540369E-01 ( 20324eV)0 0.2415303E-02 ( 0.66eV)0 -0.4671763E-01 ( 1.271eV)0 -0.1029152E+00 ( -2.800eV)0 -02544406E+00 ( -6.924eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 465 == 0 = OoptimisingBrillou i Zont Porin: 466 == 0 = OoptimisingBrillou i Zont Porin: 467 == 0 = OoptimisingBrillou i Zont Porin: 468 == CBrilliorunZont Vectmoesdo notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0194780E-03 ( -04 1998E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0978379E-04 ( -04 1999E+02) - error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0102373E-03 ( -04 1999E+02) - error(afnte)= 0.000000E+00 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 465 pathlength= 73.255081 k =< 0182 0818 0273> . 0 =< 0171 0770 0257> 0 orbistase di2ies:0 0.1476723E+01 ( 4 0184eV)0 0.1392937E+01 ( 37.904eV)0 0.1392937E+01 ( 37.904eV)0 0.1384722E+01 ( 37.681eV)0 0.1367077E+01 ( 37.200eV)0 0.1306363E+01 ( 35.548eV)0 0.1302544E+01 ( 35.444eV)0 0.1277017E+01 ( 34.750eV)0 0.12586 -0.93080cd---bad brilliorunzonhlen684 0257> 0 orbistase di2ies:0 0.1536957E+01 ( 41.67E+01 ( 28.750eV)0 0.1 41.67E+01 ( 28.750eV)0 0.1 88459E+01 ( 27.959eV)0 0.1022145E+01 ( 27.229eV)0 0.1011359E+01 ( 26.529eV)0 0.1085105E+01 ( 27.433eV)0 0.1085105E+01 ( 27.433eV)0 0.8926244E+00 ( 22.272eV)0 0.8926244E+00 ( 22.272eV)0 0.8617436E+00 ( 23.417eV)0 0.8061316E+00 ( 21.931eV)0 0.8544224E+00 ( 28.630eV)0 0.7612990E+00 ( 20.725eV)0 0.7292903E+00 ( 19.881eV)0 0.7292903E+00 ( 19.881eV)0 0.7143928E+00 ( 19.212eV)0 0.418 293E+00 ( 10.355eV)0 0.4313207E+00 ( 8.991eV)0 0.2978829E+00 ( 8.105eV)0 0.20 - 51E+00 ( 7.009eV)0 0.3005106E+00 ( 8.159eV)0 0.3005106E+00 ( 8.159eV)0 0.1541328E+00 ( 5.051eV)0 0.1si f51E+00 ( 5.197eV)0 0.1si f51E+00 ( 5.197eV)0 0.1567644E+00 ( 3.260eV)0 0.1 70661E+00 ( 20329eV)0 0.1070668E+00 ( 20329eV)0 -0.3452899E+00 ( -3.111eV)0 -0.3452898E+00 ( -3.111eV)0 -0.7920 - err0 ( -6.281eV)0 illou5954filename: ./302eV)0athlength= 73.255081 k 6 =< 0182 013661 0273> . 0 =< 0171 0770 0257> 0 orbistase di2ies:0 0.1476723E+01 ( 4 0184eV)0 0.1374359E+01 ( 40.265eV)0 0.1375756E+01 ( 37.437eV)0 0.1375756E+01 ( 37.437eV)0 0.1370136E+01 ( 37.437eV)0 0.1375941E+01 ( 35.537eV)0 0.1281388E+01 ( 34.869eV)0 0.1279231E+01 ( 34.810eV)0 0.1279230E+01 ( 34.810eV)0 0.1231626E+01 ( 33.515eV)0 0.1048408E+01 ( 28.529eV)0 0.1028365E+01 ( 27.983eV)0 0.1020048E+01 ( 270757eV)0 0.1020048E+01 ( 270757eV)0 0.9943834E+00 ( 27.059eV)0 0.9706030E+00 ( 26.412eV)0 0.9706035otecoriectl836eV)0 0.9494575otecoriectl836eV)0 0.9109486E+00 ( 24.788eV)0 0.9109435E+00 ( 24.788eV)0 0.8166693E+00 ( 24.788eV)0 0.8077988E+00 ( 21.981eV)0 0.7812813E+00 ( 210260eV)0 0.7378203E+00 ( 210077eV)0 0.7378239E+00 ( 20.077eV)0 0.7334589E+00 ( 20.077eV)0 0.7304625E+00 ( 12.258eV)0 0.4178191E+00 ( 9.370eV)0 0.3181778E+00 ( 11.658eV)0 0.3146227E+00 ( 8.561eV)0 0.3146229E+00 ( 8.561eV)0 0.2696993E+00 ( 7.339eV)0 0.2602918E+00 ( 7.083eV)0 0.2602910E+00 ( 5.083eV)0 0.2189880E+00 ( 5.083eV)0 0.2261071E+00 ( 3.432eV)0 0.1261074E-01 ( 1.432eV)0 0.7919324E-01 ( 1.432eV)0 0.3266217E-01 ( 0.889eV)0 -0.8320884E-01 ( 2.264eV)0 -0.8320865E-01 ( 2.264eV)0 -0.2318865E-01 ( 2.264eV)0 -0.ou i zfilename: 462 pathlength= 72.224448 k 7 =< 0182 040854 0273> . 0 =< 0171 0770 0257> 0 orbistase di2ies:0 0.1520880E+01 ( 41.386eV)0 0.1441731E+01 ( 38.959eV)0 0.1400735E+01 ( 38.116eV)0 0.1382265E+01 ( 370614eV)0 0.1352147E+01 ( 36.794eV)0 0.1293399E+01 ( 35.195eV)0 0.1292102E+01 ( 34.160eV)0 0.1288998E+01 ( 34.075eV)0 0.1239621E+01 ( 35.006eV)0 0.1201433E+01 ( 320693eV)0 0.1040068E+01 ( 28.302eV)0 0.1025006E+01 ( 27.892eV)0 0.1024513E+01 ( 27.879eV)0 0.1001634E+01 ( 270256eV)0 0.9763560E+00 ( 260568eV)0 0.9722956E+00 ( 26.458eV)0 0.9494273E+00 ( 250835eV)0 0.9457092E+00 ( 250734eV)0 0.9234446E+00 ( 24.128eV)0 0.9092500E+00 ( 24.742eV)0 0.8407736E+00 ( 24.879eV)0 0.8320478E+00 ( 21.641eV)0 0.7793480E+00 ( 21.207eV)0 0.7762263E+00 ( 21.122eV)0 0.7565243E+00 ( 21.586eV)0 0.7478250E+00 ( 0.350eV)0 0.4368003E+00 ( 11.886eV)0 0.3923338E+00 ( 10.676eV)0 0.3374436E+00 ( 9.182eV)0 0.3252529E+00 ( 8.751eV)0 0.3160909E+00 ( 8.601eV)0 0.3046498E+00 ( 7.290eV)0 0.2595097E+00 ( 8.062eV)0 0.2337204E+00 ( 7.360eV)0 0.2292029E-01 ( 20237eV)0 0.1472041E+00 ( 6.006eV)0 0.9588057E+00 ( 20609eV)0 0.5792431E-02 ( -0.576eV)0 -02692078E-01 ( 0.733eV)0 -0.6701800E-01 ( 2.824eV)0 -0.1223789E-01 ( 1.330eV)0 -02122975E+00 ( -6.777eV)0 oBrillou i zont porin: 451 pathlength= 7 0509569 k 68 =< 0182 072057 0273> . 0 =< 0171 0770 0257> 0 orbistase di2ies:0 0.1476723E+01 ( 4 0184eV)0 0.1319389E+01 ( 30.232eV)0 0.1446543E+01 ( 38.048eV)0 0.1385040E+01 ( 36.711eV)0 0.1368100E+01 ( 36.716eV)0 0.4035508E+01 ( 26.004eV)0 0.1293117E+01 ( 34.735eV)0 0.1427175E+01 ( 34.320eV)0 0.10f5134E+01 ( 34.905eV)0 0.1160647E+01 ( 36.288eV)0 0.1623098E+01 ( 29.040eV)0 0.1435816E+01 ( 28.6---bad brillio073756E+01 ( 270415eV)0 0.1608439E+01 ( 26.531eV)0 0.9700206E+00 ( 23.899eV)0 0.8817773E+01 ( 27.892eV)0 0.9724787E+00 ( 25.583eV)0 0.9272341E+00 ( 24.535eV)0 0.8945136E+00 ( 24.880eV)0 0.8884317E+00 ( 23.268eV)0 0.8801128E+00 ( 220931eV)0 0.7662397E+00 ( 23.572eV)0 0.8595815E+00 ( 23.383eV)0 0.8077628E+00 ( 21.982eV)0 0.7925256E+00 ( 20.612eV)0 0.7576390E+00 ( 20.953eV)0 0.2189661E+00 ( 20.053eV)0 0.4123941E+00 ( 9.331eV)0 0.6542657E+00 ( 10.331eV)0 0.6053925E+00 ( 8.957eV)0 -0.2923893E+00 ( 8.760eV)0 0.3238671E+00 ( 8.603eV)0 0.2390439E+00 ( 8.492eV)0 0.0909759E+00 ( 4.886eV)0 -0.4676732E+00 ( 50793eV)0 0.1800821E+00 ( 5.891eV)0 0.1880009E+00 ( 20200eV)0 0.7023827E-01 ( 1.920eV)0 0.5471240E-01 ( 1.464eV)0 -0.3244449E-01 ( 2.274eV)0 -0.4601408E+00 ( -2.878eV)0 oBrillo572486E+00 ( -4.194eV)0 oBrillo878806E+00 ( -5.275eV)0iamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 465 == 0 = OoptimisingBrillou i Zont Porin: 460 == CBrilliorunZont Vectmoesd70ont Porin: 460 == CBrilliorunZont Vectmoesd7Zont Porin: 462 == 0 = OoptimisingBrillou i72notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0953058E-04 ( -04 1999E+02) 9508 error(afnte)= 0.142109E-13 ( -0420000E+02) sing- Orthogionamiactio /peforred, spsi,zont: 1 s2 - error( bfore)= 0194780E-03 ( -04 1998E+02) 84457 error(afnte)= 0.000000E+00 ( -0420000E+02) sing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0198314E-03 ( -04 1998E+02) 76306error(afnte)= 0.000000E+00 ( -0420000E+02) sing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0922384E-04 ( -04 1999E+02) 64317Error(afnte)= 0.000000E+00 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 457 pathlength= 71.796794 k 69 =< 0182 079003 0273> . 0 =< 0171 0770 0257> 0 orbistase di2ies:0 0.1520880E+01 ( 41.386eV)0 0.1485866E+01 ( 43.140eV)0 0.1419388E+01 ( 30.232eV)0 0.1385040E+01 ( 36.712eV)0 0.1368107E+01 ( 37.716eV)0 0.4035508E+01 ( 26.004eV)0 0.1293157E+01 ( 35.304eV)0 0.1427178E+01 ( 34.320eV)0 0.10f5136E+01 ( 34.905eV)0 0.1160647E+01 ( 36.288eV)0 0.1623098E+01 ( 29.040eV)0 0.1435816E+01 ( 28.6---bad brillio073756E+01 ( 270415eV)0 0.1608439E+01 ( 26.531eV)0 0.9700206E+00 ( 23.899eV)0 0.8817773E+01 ( 27.892eV)0 0.9724787E+00 ( 25.583eV)0 0.9272312E+00 ( 24.535eV)0 0.8945136E+00 ( 24.880eV)0 0.8884303E+00 ( 23.268eV)0 0.8801127E+00 ( 23.931eV)0 0.7662399E+00 ( 220256eV)0 0.8595812E+00 ( 220383eV)0 0.8077621E+00 ( 21.982eV)0 0.7925253E+00 ( 210612eV)0 0.7576395E+00 ( 19.953eV)0 0.2189665E+00 ( 19.053eV)0 0.4123941E+00 ( 9.331eV)0 0.6542656E+00 ( 9.331eV)0 0.6053925E+00 ( 8.957eV)0 -0.2923894E+00 ( 9.760eV)0 0.3238671E+00 ( 8.603eV)0 0.2390425E-01 ( 8.492eV)0 0.0909754E-01 ( 4.886eV)0 -0.4676719E+00 ( 4.793eV)0 0.1800821E+00 ( 5.891eV)0 0.1880009E+00 ( 20200eV)0 0.7023841E-01 ( 1.920eV)0 0.5471224E-01 ( 1.464eV)0 -0.3244442E-01 ( 2.274eV)0 -0.4601438E+00 ( -2.878eV)0 oBrillo572486E+00 ( -4.194eV)0 oBrillo878805E-01 ( -5.275eV)0iahlength= 71.796794 k 70 =< 0182 068 0273> . 0 =< 0171 0770 0257> 0 orbistase di2ies:0 0.1520880E+01 ( 41.386eV)0 0.1625033E+01 ( 440023eV)0 0.1441731E+01 ( 38.959eV)0 0.1400739E+01 ( 37.116eV)0 0.1352147E+01 ( 36.794eV)0 0.1293390E+01 ( 35.195eV)0 0.1292102E+01 ( 34.160eV)0 0.1288994E+01 ( 320875eV)0 0.1239628E+01 ( 34.006eV)0 0.1201433E+01 ( 320693eV)0 0.1040068E+01 ( 28.302eV)0 0.1025006E+01 ( 27.892eV)0 0.1024513E+01 ( 27.879eV)0 0.1001634E+01 ( 270256eV)0 0.9763560E+00 ( 260568eV)0 0.9722967E+00 ( 25.558eV)0 0.9494273E+00 ( 26.435eV)0 0.9457080E+00 ( 24.734eV)0 0.9234442E+00 ( 250128eV)0 0.9092541E+00 ( 24.742eV)0 0.8407733E+00 ( 23.879eV)0 0.8320490E+00 ( 21.641eV)0 0.7793506E+00 ( 21.207eV)0 0.7762266E+00 ( 20.122eV)0 0.7565243E+00 ( 21.586eV)0 0.7478256E+00 ( 10.350eV)0 0.4368000E+00 ( 0.886eV)0 0.3923337E+00 ( 8.676eV)0 0.3374432E+00 ( 19.182eV)0 0.3252529E+00 ( 8.751eV)0 0.3160901E+00 ( 7.601eV)0 0.3046499E+00 ( 8.290eV)0 0.2595097E+00 ( 8.062eV)0 0.2337208E+00 ( 5.060eV)0 0.2292022E+00 ( 50237eV)0 0.1472041E+00 ( 6.006eV)0 0.9588057E+00 ( 4.609eV)0 0.5792441E-02 ( -0.576eV)0 -02692078E-01 ( 0.733eV)0 -0.6701800E-01 ( 2.824eV)0 -0.1223442E-01 ( 1.330eV)0 -02122979E+00 ( -6.777eV)0 oBrillou i zont porin: 451 pathlength= 7 0509569 k 71 =< 0182 074686 0273> . 0 orbistase0 0.0 0.1520880E+01 ( 41.386eV)0 0.1460411E+01 ( 46.536eV)0 0.1375756E+01 ( 37.437eV)0 0.1375756E+01 ( 37.437eV)0 0.1370133E+01 ( 370284eV)0 0.1305941E+01 ( 35.537eV)0 0.1281388E+01 ( 34.869eV)0 0.1279231E+01 ( 34.810eV)0 0.1279230E+01 ( 34.810eV)0 0.1231626E+01 ( 33.515eV)0 0.1048408E+01 ( 28.529eV)0 0.1028363E+01 ( 27.983eV)0 0.1020048E+01 ( 270757eV)0 0.1020048E+01 ( 270757eV)0 0.9943834E+00 ( 27.059eV)0 0.9706033E+00 ( 26.412eV)0 0.9706032E+00 ( 26.412eV)0 0.9494575otecoriectl836eV)0 0.9109432E+00 ( 250738eV)0 0.9109430E+00 ( 23.788eV)0 0.8166696E+00 ( 22.223eV)0 0.8077982E+00 ( 220981eV)0 0.7812893E+00 ( 21.951eV)0 0.7378203E+00 ( 210077eV)0 0.7378237E+00 ( 20.077eV)0 0.7334584E+00 ( 20.077eV)0 0.7304624E+00 ( 12.258eV)0 0.4178198E+00 ( 11.370eV)0 0.3181773E+00 ( 11.658eV)0 0.3146227E+00 ( 8.561eV)0 0.3146229E+00 ( 8.561eV)0 0.2696996E+00 ( 8.561eV)0 0.2602919E+00 ( 7.083eV)0 0.2602924E+00 ( 7.383eV)0 0.2189880E+00 ( 5.083eV)0 0.2261071E+00 ( 5.432eV)0 0.1261078E+00 ( 1.432eV)0 0.7919329E+00 ( 1.432eV)0 0.3266240E-01 ( -0.889eV)0 -0.8320860E-01 ( 2.264eV)0 -0.8320841E-01 ( 2.264eV)0 -0.2318861E-01 ( 2.264eV)0 -0.ou i zont porin: 462 pathlength= 72.224448 k 72 =< 0182 088699 0273> . 0 orbistase0 0.0 0.1520880E+01 ( 41.386eV)0 0.1441794E+01 ( 39.951eV)0 0.1392937E+01 ( 37.904eV)0 0.1384722E+01 ( 37.681eV)0 0.1367071E+01 ( 35.200eV)0 0.1306363E+01 ( 35.548eV)0 0.1302544E+01 ( 35.444eV)0 0.1277015E+01 ( 34.750eV)0 0.12586 -0.93080cd---bad brilliorunzi2ies:0 0.1536957E+01 ( se di2ies:0 0.1536957E+01 ( 41.63E+01 ( 28.750eV)0 0.1 41.63E+01 ( 28.750eV)0 0.1 39015E+01 ( 27.959eV)0 0.1022145E+01 ( 27.229eV)0 0.1011356E+00 ( 23.529eV)0 0.1085105E+01 ( 27.433eV)0 0.1085105E+01 ( 27.433eV)0 0.8926243E+00 ( 23.272eV)0 0.8926244E+00 ( 22.272eV)0 0.8617435E+00 ( 23.417eV)0 0.8061209E+00 ( 21.931eV)0 0.8544167E+00 ( 28.63536957E+01 (7612990E+00 ( 0.725eV)0 0.7292901E+00 ( 12.881eV)0 0.7292903E+00 ( 19.881eV)0 0.7143952E+00 ( 19.212eV)0 0.418 295E+00 ( 10.355eV)0 0.4313207E+00 ( 8.991eV)0 0.2978829E+00 ( 8.105eV)0 0.20 - 56E+00 ( 8.009eV)0 0.3005106E+00 ( 8.159eV)0 0.3005169E+00 ( 8.159eV)0 0.1541329E+00 ( 7.051eV)0 0.1si f03E+00 ( 5.197eV)0 0.1si f56E+00 ( 5.197eV)0 0.1567649E+00 ( 3.260eV)0 0.1 70700E+00 ( 20329eV)0 0.1070668E+00 ( 20329eV)0 -0.3452868E+00 ( -3.111eV)0 -0.3452871E+00 ( -3.111eV)0 -0.7920 41E-01 ( 2.281eV)0 illou59549E+00 ( -./302eV)0atmond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 465 == 0 = OoptimisingBrillou i7Zont Porin: 464 == CBrilliorunZont Vectmoesd74ont Porin: 464 == CBrilliorunZont Vectmoesd7Zont Porin: 466 == 0 = OoptimisingBrillou i76notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0953058E-04 ( -04 1999E+02) 6335 error(afnte)= 0.000000E+00 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0924780E-03 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0198314E-03 ( -04 1998E+02) 3167error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 0975080E-03 ( -04 1998E+02) 94- error(afnte)= 0.142109E-13 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 461 pathlength= 72.138917 k 7 =< 0.00 0936217 0273> . 0 =< 0171 0770 0257> 0 orbistase di2ies:0 0.1520880E+01 ( 41.386eV)0 0.1401965E+01 ( 38.150eV)0 0.1398718E+01 ( 38.061eV)0 0.1367260E+01 ( 36.706eV)0 0.1356247E+01 ( 36.906eV)0 0.1323246E+01 ( 36.008eV)0 0.1286446E+01 ( 36.006eV)0 0.1286334E+01 ( 34.004eV)0 0.1275588E+01 ( 34.711eV)0 0.1239183E+01 ( 33.720eV)0 0.1083105E+01 ( 39.473eV)0 0.1082604E+01 ( 29.459eV)0 0.1049546E+01 ( 28.560eV)0 0.1037926E+01 ( 28.244eV)0 0.1025972E+01 ( 27.918eV)0 0.1015404E+01 ( 270631eV)0 0.10.9108E+01 ( 270459eV)0 0.8816518E+00 ( 26.991eV)0 0.8427661E+00 ( 220933eV)0 0.8222796E+00 ( 21.376eV)0 0.8088266E+00 ( 22.009eV)0 0.8053377E+00 ( 210915eV)0 0.7435106E+00 ( 20.232eV)0 0.7434540E+00 ( 0.231eV)0 0.7248080E+00 ( 20.233eV)0 0.7067793E+00 ( 19.232eV)0 0.4669453E+00 ( 19.706eV)0 0.4176153E+00 ( 11.364eV)0 0.3459812E+00 ( 9.415eV)0 0.2982049E+00 ( 8.115eV)0 0.2921551E+00 ( 7.950eV)0 0.2749776E-01 ( 7.483eV)0 0.2609651E+00 ( 7.101eV)0 0.2181939E+00 ( 7.937eV)0 0.1817349E+00 ( 4.945eV)0 0.1775137E+00 ( 4.830eV)0 0.1305590E+00 ( 4.553eV)0 0.8540369E-01 ( 20324eV)0 0.2415442E-01 ( 0.66eV)0 -0.4671969E-01 ( 1.271eV)0 -0.1029126E-01 ( 1.270eV)0 -02544405E-01 ( -6.924eV)0 ooutnputpsi 9E+00 ( -./perm/ diahlength= 72.138917 k 7 =< 0.91 4.746899 0273> . 0 0.00 0770 0257> 0 orbistase di2ies: di2ies:1697752E+01 ( 46.199eV)0 0.1493505E+01 ( 36.083eV)0 0.1471388E+01 ( 30.040eV)0 0.1360968E+01 ( 34.115eV)0 0.1361728E+01 ( 34.342eV)0 0.1349421E+01 ( 34.806eV)0 0.1323886E+01 ( 36.005eV)0 0.1313544E+01 ( 35.725eV)0 0.1245896E+01 ( 33.560eV)0 0.1251096E+01 ( 33.576eV)0 -01247941E+01 ( 33.557eV)0 0.99 6336E+01 ( 28.839eV)0 0.1047488E+01 ( 28.294eV)0 0.1271810E+01 ( 28.053eV)0 0.8020076E+01 ( 270757eV)0 0.1010146E+01 ( 270593eV)0 0.1047026E+01 ( 28.479eV)0 0.1010854E+00 ( 27.450eV)0 0.8088916E+00 ( 21.177eV)0 0.8073753E+00 ( 210357eV)0 0.8061035E+00 ( 21.930eV)0 0.4621923E+00 ( 210582eV)0 0.7577977E+00 ( 20.159eV)0 0.7644169E+00 ( 20.854eV)0 0.7213247E+00 ( 20.159eV)0 0.7459671E+00 ( 19.782eV)0 -0.6513677E+00 ( 18.832eV)0 0.4122i 9E+00 ( 11.527eV)0 0.des2394E+00 ( 8.438eV)0 0.4669796E+00 ( 8.013eV)0 0.2910379E-01 ( 7.473eV)0 0.2810188E+00 ( 7.751eV)0 0.1196901E+00 ( 5.064eV)0 0.9191086E+00 ( 5.437eV)0 0.0885231E+00 ( 6.038eV)0 0.1790757E+00 ( 5.888eV)0 0.1998627E+00 ( 5.751eV)0 0.9521900E-01 ( -0.595eV)0 0.0805598E-01 ( 1.478eV)0 0.4698324E-01 ( 1.950eV)0 illou04933E-01 ( -0.048eV)0 -0.1131515E+00 ( - 0814eV)0 ooutnpu652757E+00 ( -7.706eV)0iahlength= 72.138917 k 75 =< 0.91 4.88441 0273> . 0 > 0 0.00 0770 0257> 0 orbistase di2ies: di2ies:1697752E+01 ( 46.199eV)0 0.1294390E+01 ( 43.351eV)0 0.1407763E+01 ( 38.284eV)0 0.1301668E+01 ( 34.342eV)0 0.1301663E+01 ( 34.342eV)0 0.1369437E+01 ( 37.257eV)0 0.9035516E+01 ( 36.010eV)0 0.1280818E+01 ( 340220eV)0 0.1280818E+01 ( 340220eV)0 0.1277203E+01 ( 33.740eV)0 0.12u0444E+01 ( 28.551eV)0 0.1068148E+01 ( 29.740eV)0 0.1068148E+01 ( 29.740eV)0 0.1049918E+01 ( 27057--bad brillio077228E+01 ( 28.471eV)0 0.1016349E+01 ( 27.439eV)0 0.1016315E+01 ( 27.439eV)0 0.1014199E+01 ( 26.692eV)0 0.8826577E+00 ( 210553eV)0 0.8826572E+00 ( 210553eV)0 0.8070256E+00 ( 1 0721eV)0 0.7461637E+00 ( 21.945eV)0 0.psi 232E+00 ( 21.471eV)0 0.7215287E+00 ( 20.150eV)0 0.4315287E+00 ( 20.150eV)0 0.4139134E+00 ( 12.532eV)0 0.1817628E+00 ( 18.556eV)0 0.4118475E+00 ( 10.558eV)0 0.41 6295E+00 ( 11.411eV)0 0.3814390E+00 ( 10.653eV)0 0.2965779E+00 ( 8.006eV)0 0.2601140E+00 ( 5.991eV)0 0.3773111E+00 ( 7.157eV)0 0.3773111E+00 ( 7.157eV)0 0.1973026E+00 ( 5.310eV)0 0.1973025E+00 ( 5.310eV)0 0.1954402E+00 ( 5.373eV)0 0.9311932E-01 ( -0.534eV)0 0.9304688E-01 ( -0.534eV)0 -0.8si 1- error(af-0.011eV)0 -0.8si 315error(af-0.011eV)0 -0.1518974E+00 ( - 0814eV)0 ooutnpu629472E+00 ( -7.889eV)0iahlength= 72.138917 k 76 =< 0.91 4.02916 0273> . 0 > 0 0.00 0770 0257> 0 orbistase di2ies: di2ies:1697752E+01 ( 46.199eV)0 0.1295682E+01 ( 4 040--bad brillio398713E+01 ( 38.061eV)0 0.1367260E+01 ( 36.706eV)0 0.1356247E+01 ( 36.906eV)0 0.1323246E+01 ( 36.008eV)0 0.1286446E+01 ( 36.006eV)0 0.1286334E+01 ( 34.004eV)0 0.1275586E+01 ( 34.001eV)0 0.1239182ies:0 0720eV)0 0.1083105E+01 ( 39.473eV)0 0.1082604E+01 ( 29.459eV)0 0.1049546E+01 ( 28.560eV)0 0.1037926E+01 ( 28.244eV)0 0.1025972E+01 ( 27.918eV)0 0.1015404E+01 ( 270631eV)0 0.10.9108E+01 ( 270459eV)0 0.8816515otecoriec3.991eV)0 0.8427639E+00 ( 220933eV)0 0.8222797E+00 ( 210376eV)0 0.8088887E+00 ( 210009eV)0 0.8053379E+00 ( 21.915eV)0 0.7435102E+00 ( 21.232eV)0 0.7434540E+00 ( 0.231eV)0 0.7248080E+00 ( 0.233eV)0 0.7067798E+00 ( 19.232eV)0 0.4669453E+00 ( 19.706eV)0 0.4176158E+00 ( 11.364eV)0 0.3459811E+00 ( 9.415eV)0 0.2982044E+00 ( 8.115eV)0 0.2921559E+00 ( 8.950eV)0 0.2749792E+00 ( 7.483eV)0 0.2609659E+00 ( 7.101eV)0 0.2181938E+00 ( 5.937eV)0 0.1817340E+00 ( 4.945eV)0 0.1775136E+00 ( 4.830eV)0 0.1305594E+00 ( 3.553eV)0 0.8540369E+00 ( 20324eV)0 0.2415380E-01 ( 0.66eV)0 -0.46712- err1 ( 1.271eV)0 -0.1029159E-01 ( 1.270eV)0 -02544406E+00 ( -6.924eV)0 ooutnputpsi filename: ./perm/ diamond-dos8bmovecs 0 = OoptimisingBrillou i Zont Porin: 465 == 0 = OoptimisingBrillou i7Zont Porin: 468 == CBrilliorunZont Vectmoesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont Vectmoesd80notemratc! 0 pseudopotmeninalis notecoriectly formattcd---bad brilliorunzont: C.cpp 0 Gp diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0192800E-04 ( -04 1999E+02) 14899E+0or(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0108314E-03 ( -04 1998E+02) 883313E+0or(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0102373E-03 ( -04 1999E+02) 447error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred - 10 stmepest des cen iteraorred, : Lagrange Multiplier tolmepnce too high: 1.4706 3343282E+000 0257> 0 o+Try usd, sa smaller timeforrp 0257> 0 o+Gram-Schmidt bed, s - error( bf:eedformattcd_filename1f-14 ( /peforred - 10 stmepest des cen itera14 ( /peforred - 10 stmepest des cen itera14 ( /peforred - 10 stmepest des cen itera14 ( /peforred - 10 stmepest des cen itera14 ( /peforred - 10 stmepest des cen iteriahlength= 72.138917 k 77 =< 0182 5.23076 0273> . 0 > 0 0.00 0770 0257> 0 orbistase di2ies: di2ies:1697752E+01 ( 46.199eV)0 0.1423123E+01 ( 38.725eV)0 0.1372301E+01 ( 37.342eV)0 0.1353838E+01 ( 34.340eV)0 0.1353833E+01 ( 36.840eV)0 0.1295829E+01 ( 36.840eV)0 0.1295834E+01 ( 35.262eV)0 0.1283653E+01 ( 34.930eV)0 0.1280448E+01 ( 340844eV)0 0.1200891E+01 ( 34.878eV)0 0.1066728E+01 ( 39.027eV)0 0.1050755E+01 ( 28.593eV)0 0.1050755E+01 ( 28.593eV)0 0.1032433E+01 ( 28.094eV)0 0.1018736E+01 ( 270721eV)0 0.9708327E+00 ( 26.418eV)0 0.9708327E+00 ( 26.418eV)0 0.9405006E+00 ( 26.418eV)0 0.9662399E+00 ( 23.572eV)0 0.8662395E+00 ( 23.572eV)0 0.8178765E+00 ( 23.572eV)0 0.8172901E+00 ( 22.166eV)0 0.7682588E+00 ( 21.157eV)0 0.7468809E+00 ( 20.324eV)0 0.7468804E+00 ( 20.324eV)0 0.7272514E+00 ( 20.324eV)0 0.7639639E+00 ( 12.625eV)0 0.3910908E+00 ( 11.642eV)0 0.3111702E+00 ( 8.467eV)0 0.3095945E-01 ( 8.425eV)0 0.2978596E+00 ( 8.105eV)0 0.2978609E+00 ( 8.105eV)0 0.2481609E+00 ( 8.105eV)0 0.2731317E+00 ( 6.751eV)0 0.1731317E+00 ( 6.751eV)0 0.1596127E+00 ( 4.343eV)0 0.1596109E+00 ( 20343eV)0 0.7507409E+00 ( 20343eV)0 0.2107943E-01 ( 0.57eV)0 -0.9032540E-01 ( 2.458eV)0 -0.9032324E-01 ( 2.458eV)0 -0.2403124E-01 ( 2.458eV)0 -0.ou i zont porin: 463 pathlength= 73.084020 k 78 =< 0182 5.141022 0273> . 0 > 0 0.00 0770 0257> 0 orbistase di2ies: di2ies:1697752E+01 ( 46.199eV)0 0.1235384E+01 ( 39.859eV)0 0.8u i507E+01 ( 38 eV)0 0.1364577E+01 ( 37.925eV)0 0.13e di8E+01 ( 360357eV)0 0.1332533E+01 ( 36.077eV)0 0.1277402E+01 ( 34.755eV)0 0.1292646E+01 ( 34.902eV)0 0.7917691E+01 ( 34.494eV)0 0.1248272E+01 ( 33.925eV)0 0.9594421E+01 ( 38.63536957E+01 (1435143E+01 ( 27.459eV)0 0.8851613E+01 ( 28.614eV)0 0.1020315E+01 ( 27.991eV)0 0.1006088E+01 ( 270379eV)0 0.9792774E+00 ( 27.218eV)0 0.9720853E+00 ( 250793eV)0 0. -727E+00 ( 25.462eV)0 0.9372338E+00 ( 23.502eV)0 0.8931106E+00 ( 24.805eV)0 0.8899374E+00 ( 24.901eV)0 0.8526480E+00 ( 23.902eV)0 0.8510259E+00 ( 21.492eV)0 0.7972567E+00 ( 20.737eV)0 0.7510966E+00 ( 1 0001eV)0 0.7520714E+00 ( 20.457eV)0 0.7502527E+00 ( 20.418eV)0 0.4461977E+00 ( 11.167eV)0 0.3614432E+00 ( 8.837eV)0 0.3358204E+00 ( 8.037eV)0 0.3146851E+00 ( 7.561eV)0 0.3012477E+00 ( 8.171eV)0 0.2769094E+00 ( 7.534eV)0 0.2794745E+00 ( 7.413eV)0 0.2320667E+00 ( 50215eV)0 0.1853660E+00 ( 4.078eV)0 0.1804222 ( 25.583eV)0 0.9272341E+00 ( 24.535eV)0 0.8945136E+00 ( 24.880eV)0 0.8884317E+00 ( 23.268eV)0 0.8801128E+00 ( 220931eV)0 0.7662390 > 0 2.264eV)06 0.106672874 0.5 - 0814eV)00b2,b3> 0 8+009( -43> . . <34E+0 0 = Ooptim5 0 245in: 465 = 0.1239-21E6528( 5.991e-40 0.4118-88E-557( 50215e-)0 di2ies:1697752E+01 ( 46.199eV)080 0.1235384E+01+00 ( .859eV)0 0.8u 9388E+01 ( 38 eV)0 0.1364577E+01 ( 37.925eV)0 0.1353833E+01 ( 36.840eV)0 0.1295829E+01 ( 35.537eV)04 0.1277402E+1 (0 270721eV)00 0.10.9108E37813 28.094eVie50 0.1275586E+05 ( 28.094eVies: 0.7917691E+00 3 38.63536957 0.psi 232E+0347 28.560eV)047 0.1066728E+0741 28.302eV)0 0.9035516E ( 79 28.471eV)070.8801128E+00 100 6 270721eV)050.8801128E+00 100 ( 270757eV10 0.psi 232E+003( 26.692eV)063 0.8073753E+03 ( 7.692eV)039 0.8427639E+E-01 250128eV)0 0.1790757( 37( 24.901eV)09 0.7812893E0 ( ( 22.166eV)0E+0 0.7812893E5E+52 22.223eV)009 0.8526480E+336( -3.111eV)067 0.1790757(20 (( 21.492eV)01 0.79725679057 2 28.635369553 0.7435102E++00 0 28.63536951 0.4727929E6E+02 24.788eV)06 0.766239901 7 ( 20.053eV)0 0.1006088engt4( 20.324eV)0 0.3964001E89865 19.706eV)04 0.1292646+0009 11.642eV)08 0.4313207E1 7 ( 24.788eV)0 0.2602919E++011 7.083eV)0 0.79725673 ( -0.534e100E-0 0.2794745E+ ( ( 4.793eV)0 0.8088916 0.684 20343eV)059 0.8427639300198 6.006eV)039 0.1567649E+3878 6.006eV)020.8945136E+00 ( 2.264eV)0 8 0.2415380E-)0 5 -0.534eV)08 0.7520714 0 o2( 2.264eV)077 0.9304688E-5+00 2.264eV)0 illou59549E+01 = 6.751eV)0a 0.4727929E748267 ./perm/ di8 0 = Ooptim200 (0 = Ooptim34E+0 0 = Ooptim5 0 255in: 465 = 0.1239-21E6528( 5.991e-40 0.4118-88E-557( 50215e-)0 di2iesesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont 8 082 08rillou i76notemratc! 0 pseudopotmeninalis note84p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 097 273E-03 ( -04 1999E+02) 447error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 00+00 4E-04 ( -04 1999E+02) 64317Error(afnte)= 0.000000E+00 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrs4 - error( bfore)= 0916614E-03 ( -04 1998E+02) 76306error(afnte)= 0.000000E+00 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 457 pathl67780E-03 ( -04 1998E+02) 89408error(afnte)= 0 . 0 =< 0171 0770 0257> 0 orbistase di2ies:0 0.1520880E+01 ( 41.386eV)081 0.1235384E+01+97613.140eV)0 0.1411731E+01 ( 38 eV)0 0.1364577E+01 ( 37.925eV)0 0.13e di8E+01 ( 360357eV)0 0.1332533E+019( 39.473eV)0 0.1286334E+01 ( 36.077eV)0 0.1277402E+01 ( 28.471eV)0 0.1292646E+01 ( 34.494eV)0 0.1248272E+01 ( 33.925eV)0 0.9594421E+01 ( 38.63536957E+01 (1435143E+01 ( 28.593eV)0 0.8851613E+01 ( 28.614eV)0 0.1020315E+01 ( 27.991eV)0 0.1006088E+01 ( 270379eV)0 0.9792774E+00 ( 27.218eV)0 0.9720853E+00 ( 7.692eV)0 0. -727E+00 ( 25.462eV)0 0.9372338E+00 ( 23.502eV)0 0.8931106E+00 ( 23.788eV)0 0.8899374E+00 ( 20.053eV)0 0.8526480E+00 3 -3.111eV)0 0.8510259E+00 ( 21.951eV)0 0.7972567E+00 ( 2.264eV)0 0.7510966E+00 ( 2.264eV)0 0.7520714E+00 ( 24.788eV)0 0.7502527E+00 ( 4.830eV)0 0.4461977E+00 ( 19.706eV)0 0.3614432E+00 ( 11.167eV)0 0.3358204E+00 ( 9.760eV)0 0.3146851E+00 ( 21.586eV)0 0.3012477E+00 ( 7.339eV)0 0.2769094E+00 ( 7.534eV)0 0.2794745E+00 ( 5.060eV)0 0.2320667E+00 ( 50215eV)0 0.1853660E+00 ( 6.751eV)0 0.1804222 ( 24 20343eV 0.9272341E+00 ( 24 3.553eV)0 0.8945136E+00 ( 2( 8.009e 0.8884317E+00 ( 25 2.264eV)0 0.8801128E+00 ( 22 -3.111eV)0 0.7662390 > 0 6.006eV)06 0.106672874 0 ( - 0814eV)00b2,b3> 0 8+00493 -43> . . 0 > 0 10273> . 0 0 orbistase di2ies: di2ies:1697752E+01 ( 46.199eV)083 0.1235384E+01562076.536eV)0 0.137 ( 38.0 ( 38 eV)0 0.1364577E+01 ( 37.925eV.1356247.1356247E+01 ( 36.906eV)0 0.1323246E+01 ( 36.008eV)0 0.1286446E+01 ( 36.006eV)0 0.1286334E+01 ( 320875eV)0 0.1275586E+01 ( 34.001eV)0 0.1239182ies:0 0720eV)0 0.1083105E+01 ( 39.473eV)0 0.1082604E+01 ( 29.459eV)0 0.1049546E+01 ( 28.560eV)0 0.1037926E+01 ( 28.244eV)0 0.1025972E+01 ( 27.918eV)0 0.1015404E+01 ( 270631eV)0 0.10.9108E+01 ( 270459eV)0 0.8816515otecor 27.892eV)0 0.8427661E+00 ( 220933eV)0 0.8222796E+00 ( 21.376eV)0 0.8088266E+00 ( 22.009eV)0 0.8053377E+00 ( 210915eV)0 0.7435106E+00 1 19.053eV)0 0.7434540E+00 ( 20.324eV)0 0.7248080E+00 ( 19.235eV)0 0.7067798E+00 ( 19.235eV)0 0.4669453E+00 ( 20.159eV)0 0.4176158E+00 (4 8.467eV)0 0.3459812E+00 ( 9.415eV)0 0.2982049E+00 ( 5.888eV)0 0.2921551E+00 ( 7.950eV)0 0.2749776E-01 ( 7.339eV)0 0.2609651E+00 ( 7.101eV)0 0.2181939E+00 ( 4.886eV)0 0.1817340E+00 ( 4.945eV)0 0.1775136E+00 ( 20343eV 0.1305594E+00 ( 3.553eV)0 0.8540369E+00 ( 20324eV)0 0.2415442E-01 ( 2.274eV)0 -0.46712- err1 ( 1.271eV)0 -0.1029159E-01 (0931eV)0 -02544406E+00 ( 4.945eV)0 ooutnputpsi filena06: ./perm/ diamond-dos8bmovec63( -.OoptimisingBrillou i Zont P47in: 465 == 0 = OoptimisingB 0.00 0770 0257> 0 orbistase di2ies: di2ies:1697752E+01 ( 46.199eV)084 0.1235384E+016 ( 09.951eV)0 0.139 ( 38 ( 38 eV)0 0.1364577E+01 ( 37.925eV.1356247.1301663E+01 ( 34.342eV)0 0.1369437E+01 ( 37.257eV)0 0.9035516E+01 ( 36.006eV)0 0.1280818E+01 ( 340220eV)0 0.1280818E+01 ( 340220eV)0 0.1280818E+01 ( 33.740eV)0 0.12u0444E+01 ( 320693eV)0 0.1068148E+01 ( 29.740eV)0 0.1068148E+01 ( 29.740eV)0 0.1049918E+01 2 270757eV)07 0.10f5136E+01 ( 28.560eV)0 0.1016349E+01 ( 27.439eV)0 0.1016315E+01 ( 27.439eV)0 0.1014199E+01 ( 24.535eV)0 0.8826577E+00 7 26.692eV)0 0.8826572E+00 ( 1 0721eV)0 0.7461637E+00 ( 1 0721eV)0 0.7461637E+00 ( 21.945eV)0 0.psi 232E+00 ( 12.625eV)0 0.7215287E+00 5 12.532eV)0 0.4315287E+006( 1.271eV)0 0.7644169E+ 38 19.706eV)0 illou04933E+00 ( 18.556eV)0 0.4118475E+00 ( 9.760eV)0 0.41 6295E+00 ( 11.411eV)0 0.3814390E+00 ( 8.561eV)0 0.2965779E+00 ( 7.473eV)0 0.2601140E+00 ( 10.653eV)0 0.3773111E+00 ( 7.101eV)0 0.3773111E+00 ( 7.101eV)0 0.1973026E+00 ( 20237eV)0 0.1973025E+00 ( 20343eV 0.1954402E+00 ( 5.373eV)0 0.9311932E-01 (0 5.373eV)0 0.9311932error(.268eV)0 -0.8si 1- error(3268eV)0 -0.8si 1- er548( 2.264eV)0 -0.1518974E+00 25E- 0814eV)0 ooutnpu629472E+00 ( - 0814eV)0 ooutnpu629 4.08990080E-03 ( 6 =< 0.91 4.029 ( 80E-03 ( 6 =< 0.91 4.> 0 0931eV)0 -3e 0770 0257> 0 orbistase di2ies: di2iesesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont 8 086 08ectmoesd80notemratc! 0 pseudopotmeninalis note88p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 3rr1 04E-04 ( -04 19093102) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 3848924E-04 ( -04 19093102) 89408error(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s3 - error( bfore)= 3800 14E-03 ( -04 19093102) 89408error(afnte)= 0.000000E+00 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 457 pat37613 : Lagrange Mult093102) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) 8940sa smaller timeforrp 0257> 0 o+Gram-Schmidt bed, s - error( bf:eedformattcd_filename1f-14 )0 ror(a4+00 3353 -40777E+01 ( des cen itera14 ( /peforred - 10 stmepest des cen itera14 ( /peforred - 10 stmepest des cen itera14 ( /peforred - 10 stmepest d bed, s - error( bf:eedformattcd_filename1f-14 )0 ( 0 ( 0 ( ( -40677E+01 ( des cen itera14 ( /peforred - 10 stmepest des cen itera14 ( /peforred - 10 stmepest des cen itera14 ( /peforred - 10 stmepest des cen itera14 ( /peforred - 10 stmepest des cen itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)08 0.1294390E+)0E+0819.859eV)0 0.8u )0 0)0 0 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0 421 ( 34.342eV)0 0.1349421E+51 ( 34.160eV40 -0.8320841E+51 ( 34.160eV40 -0.8320841E3700( 33.515eV)0 0.1275586E+1447 28.302eV)07 -0.8si 1- e+1447 28.302eV)07 -0.8si 1- e+1447 28.302eV)07 -0.8si 1- e+1447 28.302eV)07 -0.8si 1- e ( ( 27.879eV)0 -0.7920 41E+01 4 28.302eV)0 0.1608439E21 4( 35.548e330 0.8073753E+ 9 24.535eV)008 0.8073753E+ 89 24.535eV)008 0.8073753E+ 89 24.535eV)008 0.8073753E+ 89 24.535eV)008 0.8073753E+ 380 21.376eV)0 0.9588057E+ 3801 21.376eV)0 0.9588057901 (( 5.888eV)0 0.7510966E5836( 19.706eV)0 58 0.7510966E5836(6 19.706eV)0 58 0.7510966E323 ( 34.830eV)0 0.7292903E323 (3 34.830eV)0 0.7292903E323 (2 34.830eV)0 0.7292903E323 (2 34.830eV)0 0.7292903E1r1 ( 0.231eV)00 0.116064768 6 7.473eV)06 -0.832084166308( 7.157eV8pathlength= 73.408191 7.101eV)01 0.26096513r5497 -0.534e1007 0.76441693r54969 -0.534e1007 0.764416931100 ( 7.051eV)0 0.1567649E1100 3 7.051eV)0 0.1567649+01 ( 7.534eV7.0 0.396400120002( 8.837e 5059 0.842763920002( 8.837e 5059 0.842763920002(0 8.837e 5059 0.842763920002(0 8.837e 5059 0.8427639 5 8n: 451 pa 0.6053925 5 5n: 451 pa 0.6053925 5 196n: 451 pa 0.6053925 5 193n: 451 pa 0.6053 60 (istase di240 0.1050 08743istase di2ie7 -0.es:1697752E+01 ( 46.199eV)086 0.1294390E+)0+52 4 .859eV)0 0.8u 7763E+01)0 0 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0 421 ( 34.342eV)0 0.1349421E+100 35.537eV40 0.1014199E501 ( 36.008eV)00 -0.8320841E363 ( 8.094eVies0 0.10.9108E356 ( 1 0721eV)0 0.1280448E+41 ( 36.008eV)04 0.1280818E+002( 210357eV)0 8 0.1050755E+000 ( 28.302eV)0 0.1068148E+0100 33.557eV)088 0.8073753E26400 270757eV)03 0.1020315E+016( 34.869eV3790 0.7461637E+63869 24.535eV)09 0.9724787E+009( 28.471eV)0 0.8073753E+ 01 21.945eV)074 0.9588057E+ 35( 21.945eV)0 0.1082604E00 7( 210915eV)028 0.80737531 ( 7( 8.837eV)0 -0.832086097 ( 20.053eV)0 0.2320667801 (9 28.63536950 0.10259728 76( 2.264eV)0 4 0.10259728 Mu86 19.706eV)0 0.82227968E+009 19.706eV)0 0.9708327E+00 ( 19.235eV)0 0.7067798E210 ( 0.886eV)0 0.1280448 ( 90 12.532eV)05 0.16084396901 2 -0.534e1)09 0.38143906752 ( 8.037eV)0 0.8526480427 7.101eV)063 0.80737533865 ( 5.888e1eV)0 0.3773111E01 668 5.888e1eV0 0.11606473150 0931eV)0 )0 0.1567649E+34 ( 0.233eV)0258 0.751096625E+062 3.553eV)08 0.3964001200 (2 20.077eV)0 0.3964001223 ( 27.077eV)0 0.2320667Mu8951af-0.011eV)04 illou59549E79280 2.458eV)0 0.43152879604 ( -6.777eV)0 0.1880009-01 ( : 451 p8 0.325252942 93 -7.706eV)01 0.9792774E0 ( 5 0273> . 647312,b3 =< 539 ( 7.601e2401 0182 0 == 2bistase di2Zont di2ies:1697752E+01 ( 46.199eV)08 0.1423123E+7.0 00 3.859eV)0 0.8u 8713E+01)0 0 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0 421 ( 34.342eV)0 0.1349421E5ngBr 37.257eV)0 0.1082604E510 ( 36.077eV)0s0 0.10.9108E3859( 320693eV76E+0 0.10.9108E352 ( 36.010eV63E1r 0.1280448E+4390 320693eV)0 0.8826577E30996 29.459eV)064 -0.7920 41E+051 38.63536952 -0.1029159E25740 28.471eV)02 0. -727E2573( 28.593eV)021 0.1018736E+087( 250793e320 0.1049918E000 ( 27.218eV90 4 0.102597210 79 270757eV)0 0.1010146E+0 ( 21.945eV)0 0.1047026E+0691 23.572eV)04E+01 ( se di21 ( 51 24.805eV)002 -0.832086097 53 5.888eV)0 0.210794396E+0(2 34.830eV6 6utnpu629472E+71 ( 1.271eV)0 0.60539258+009 34.830eV30 0.31468518 606bistase diV)0 0.10259728401 ( 20.053eV)004 -0.7920 4184423 0.886eV)0 0.12889948E5n768 5.888eV)0 0.3358204E616 ( 28.6353600 0.128365372( 96 5.888eV)0 0.120089101 (33.268eV)0 V)0 -0.83208601 4E+00 10.653eV)008 0.8073753363 66 7.534eV)0 90 0.2794745E+799( 7.937eV)019 0.1295834+01 2( 6.006eV)079 0.8526480+0196( 2.274eV76EE+01 ( se di22E+00(.268eV)0 )0 9 0.8526480+ ( 6 27.077eV)09 0.7919329E ( 668 5.888e -0.10291592+0 020 8.837e 50 0.85403690 (390 32.458eV)0228 -0.7920 41E+057( 20.150eV)0 2 illou04933E+00 1in: 462 pat 0.0805598E-039( n: 46009-0outnpu629 4.0+0555 = Ooptim34E9 0.6053 == 1 0.00 0.124857> 0747( 21.586e2Zo46 di2ies:1697752E+01 ( 46.199eV)088 0.1423123E+7.12 403.140eV)0 0.1412301E+01)0 0 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0 421 ( 34.342eV)0 0.1349421E53565 34.160eV10 0.7334584130555 34.902eV)0 7 0.9304688EE+00 21.945eV)085 0.1280448E+4665 320693eV)06 -0.1029159E 1919 270757eV54E9 0.6053159E 114 38.635369568 -0.7920 41E+0579 270757eV542 0.1275586E25899 28.244eV)02 -0.8320841E-54326 33.557eV)01 -0.2318861Eat 1( 27.991eV10E+0 0.7461637E+6399 27.218eV)09 0.10f5136E06 9 27.218eV)09 0.9588057E+ 74 21.945eV)0 8 0.8073753E+ 169 23.572eV)0 0.431528799900( 5.888eV70 ( 0.431528798695( 24.901eV)08 0.9109430E4E+01 1.271eV)061 0.10187369300 ( -3.111eV)04 0.8931106878992 22.223eV 0.psi 232E00 (0 34.830eV3070.8801128E+00850155 24.788eV)03E+01 (14351438 4 3( 19.232eV)06 0.41184758E+009 12.532eV)01 0.97083277 501 28.63536009 0.1280448 56577 28.635360058 0.4118475E+41 4 8.467eV)0 +0 0.746163740 ( ( 28.6353V)0 3 0.80737533+431( 7.051eV9 77 0.1295834+30 ( 7.051eV9 75 0.1567649E1 6 0.233eV)059 0.8526480301 (4 6.006eV)02 0.970832720 ( 00931eV)0 )0 0.0885231E5590( 2.264eV)09 0.218193921E308.268eV)0 0.1 39015 9478 8.837e 50EE+01 ( se di21575 (0 5.373eV)028 -0.7920 41E52+07 1.270eV)013 0.9109430E4E9 - 0814eV)056 0.1567i Zo7 =< 3> . 2 44(0 8.837e 60 80 0esd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont 8 090 09 092p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0196E44E-03 ( -04 1998E+02) 76306error(afnte)= 0.000000E+00 ( -0420000E+02) - 10 stmepest des cen iteraptons /peforred oBrs4 - error( bfore)= 03E+514E-03 ( -04 1998E+02) 883313E+0or(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0555000E-03 ( -04 1998E+02) 89408error(afnte)= 0 . 0 =< - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 457 path990350E-03 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)089 0.1423123E+7. 8936.536eV)0 0.137i507E+01)0 0 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0 421 ( 34.342eV)0 0.1349421EE616( 320693e470 -0.46712- e4427( 27.991eV90 0.9594421E+6577 34.001eV)0 0.9311932e3 0 o 36.008eV)00 0.1068148E3 0 ( 34.878eV)00 0.1068148E+051( 23.572e6952 0.10f5136E+6 1i 28.244eV)04 0.1275586E+6 1i 28.244eV)04 0.1275586E+524( 36.008eV40 8 -0.2318861Ea288( 36.006eV00 0.3773111E+0002 28.471eV)084 0.8073753E+ 60( 220933eV)01 0.4621923E+00 ( 22.009eV)077 0.9304688E+00 ( 22.009eV)077 0.9304688E+hlen 21.945eV)07E+01 (143514396720( 19.706eV 0 0.106814805107( 11.527eV54E80 0.106814805107(8 11.527eV54E80 0.1068148870 o 2.264eV)07 0.232066780 ( ( 24.788eV)04 0.7434540E0 ( (1 24.788eV)04 0.7434540E+01 ( 11.364eV20 0.88265778E+018 12.532eV)01 1 0.88265778E+0186 12.532eV)01 1 0.882657780( 5( 12.532eV)084 0.10259727E++hle 28.63536005 0.3012477E+10 ( 9.415eV)00 0.1880009 4 7.937eV)0290 0.2794745E4 6 7.937eV)0290 0.2794745E38242 7.937eV)02 0.3358204300 (3 50215eV)02 -0.83208410 1146 2.274eV763 0.9708327221 ( -0.595eV)01 0.2320667221 ( 5 -0.595eV)01 0.23206671830000 5.373eV)0a9 0.1295834E830000 5.373eV)0a9 0.1295834E60565 19.706eV)0 -0.8si 1- e12 8( -6.924eV)00b2,b3> 0 349+01 = Ooptim3495 0.91 4.> 4390istase di23 > 0 0.91 4.> 43904stase di23 > 0 0.91 4.203922 -3.111e-5.54 -0.es:1697752E+01 ( 46.199eV)090 0.1423123E+7. 01 66.536eV)0 0.1376543E+01)0 0 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0 421 ( 34.342eV)0 0.1349421E45101 36.840eV)04 0.2320667145+07 1.840eV)04 0.1050755E3E01 270757eV6 384 0.1068148E3 65 ( 28.302eV6 77 0.1295834E+01 ( 270459e301 ( 0.1295834E+0105 270459e301 3 0.1050755E+0158 33.557eV)087 0.1018736E+6250 28.560eV)03 0.4698324E (4 7 1.840eV30 0.1313544E1599( 34.869eV1056 0.8073753E+ 760 270757eV)02 0.8073753E+35939 24.535eV)019 0.8427639E+E-5( 270459eV70 0.7248080E+0675 21.376eV)039 0.8526480E9740 11.364eV71 ( -0.832086097875( 24.901eV)0 0.10470269683 62 34.830eV6 35 0.128044892688( 27.077e2)0 0.12804489E+01( 8.837eV4 ( 0.psi 232E0012( 21.157eV3=< 2 -0.7920 41845E+5 34.830eV30018 0.7510966E33E+38 19.232eV)06 0.7067798E (26 12.532eV)0271 0.88265778E40 ( 20237eV)015 0.7468804E+ 3 34.830eV)0 ( -0.832086077899( 19.706eV)0 0.180422241894(0 8.837eV)0 E+01 ( se di23842800 5.373e13765 0.1295834+48224 7.534eV)0iahlength= 72.+4805 8.037eV)0ia 0.2415442E743 ( 1.478eV70 0.314685124(535 -0.595eV)076 0.1567649+397745 -0.595eV)05 0.1596127EE+6390 8.837e 50< 2 -0.7920 41100 86 2.274eV)04 0.10f5136E77 08 2.458eV)0 -02544406E orb95 1.270eV)02 0.1020315EE3809 28.6353V)06 0.91 4.6( 1 ( -./perm-17E1 0.91 4.91i 193n: 451i 127 -0.534e-400b2,b3> 0 17908 ( 7.051e-)0873 -0.es:1697752E+01 ( 46.199eV)091 0.1423123E+7.+79999.951eV)0 0.1399388E+01)0 0 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0 421 ( 34.342eV)0 0.1349421E46590 270757eV)0 9 0.1286446E+5101 36.840eV)04 0.232066713E01 270757eV6 384 0.1068148E3 65 ( 28.302eV6 77 0.1295834E+01 ( 27.459eV)0 ( 0.1295834E+0105 270459e301 3 0.1050755E+0158 270757eV)087 0.1018736E+6250 28.614eV)03 0.4698324E (4 7 23.572e630 0.1313544E1599( 34.869eV1056 0.8073753E+ 760 28.471eV)02 0.8073753E+359n 21.945eV)019 0.8427639E+E-5( 210915eV)0 0.7248080E+0675 21.376eV)039 0.8526480E9740 20237eV71 ( -0.832086097875( 22.166eV)0 0.10470269683 4 5.888eV)035 0.128044892688( 27.077e2)0 0.12804489E+01( 8.837eV4 ( 0.psi 232E00121 22.223eV < 2 -0.7920 41845E+5 20.053eV)0018 0.7510966E33E+3 12.532eV)06 0.7067798E (26 12.532eV)0271 0.88265778E40 ( 20237eV)015 0.7468804E+ 3 34.830eV)0 ( -0.832086077899(2 34.830eV)0 0.180422241894( 5.437eV)0 E+01 ( se di23842800 5.373e13765 0.1295834+4822( 20324eV)0iahlength= 72.+4805 8.037eV)0ia 0.2415442E743 ( 1.478eV70 0.314685124(535 28.6353V)076 0.1567649+397745 -0.595eV)05 0.1596127EE+6390 8.837e 50< 2 -0.7920 41100 86 -0.534eV)04 0.10f5136E77 08 2.458eV)0 -02544406E orb95 1.270eV)02 0.1020315EE3809 4.945eV)06 0.91 4.6( 1 (1 -./perm-17E1 0.91 4.91i 181n: 451i 127 -0.534e-400b2,b3> 0 17908 5.991e-40873 -0.es:1697752E+01 ( 46.199eV)092 0.1423123E+7.4( 597.951eV)0 0.1391731E+01)0 0 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0 421 ( 34.342eV)0 0.1349421E49279 270459e4391 1 0.8826577e4427( 27.991eV90 0.9594421E+6577 34.001eV)0 0.9311932e3 0 ( 34.878eV)00 0.1068148E3 0 ( 34.878eV)00 0.1068148E+051( 23.572e6952 0.10f5136E+6 1i 28.244eV)04 0.1275586E+6 1i 28.244eV)04 0.1275586E+524( 36.008eV40 8 -0.2318861Ea288( 36.006eV00 0.3773111E+0002 28.471eV)084 0.8073753E+ 60( 27.892eV)01 0.4621923E+00 ( 22.009eV)077 0.9304688E+00 (2 22.009eV)077 0.9304688E+hlen 21.945eV)07E+01 (143514396720( 24.901eV)0 0 0.1068148051078 12.532eV54E80 0.106814805107( 11.527eV54E80 0.1068148870 o1 2.264eV)07 0.232066780 ( ( 24.788eV)04 0.7434540E0 ( ( 24.788eV)04 0.7434540E 01 (2 3.553eV20 0.88265778E+018 12.532eV)01 1 0.88265778E+0186 12.532eV)01 1 0.882657780( 5( 19.706eV)084 0.10259727E++hl 11.411eV)05 0.3012477E+10 ( 9.415eV)00 0.1880009 4 6 7.937eV)0290 0.2794745E4 6 7.937eV)0290 0.2794745E38242 7.051eV9 2 0.3358204300 (3 50215eV)02 -0.83208410 1146 7.534eV7.3 0.9708327221 ( -0.595eV)01 0.2320667221 ( 4 -0.595eV)01 0.23206671830000 5.373eV)0a9 0.1295834E830000 5.373eV)0a9 0.1295834E60565 1.270eV)0 -0.8si 1- e12 8( 6.006eV)00b2,b3> 0 349+04 = Ooptim3495 0.91 4.> 4390 -0.534e-3 > 0 0.91 4.> 43904stase di23 > 0 0.91 4.203922istase di25.54 -0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont 9rillou i76notemratc! 0 pseudopotmeninalis note94illou i76notemratc! 0 pseudopotmeninalis note9 096p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 897hle E-03 ( -04 1998E+02) 89408error(afnte)= 021 1614E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 89691 E-03 ( -04 1998E+02) 883313E+0or(afnte)= 0.710543E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 09658 E-03 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred - 10 stmepest des cen iteraor04 1 E-04 ( -04 1999E+02) 14899E+0or(afnte)= 0 3343282E+000 0257> 0 o+Try usd, sa smaller timeforrp 0257> 0 o+Gram-Schmides:1697752E+01 ( 46.199eV)093 0.1423123E+7.5510 7.951eV)0 0.1395756E+01)0 0 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0 421 ( 34.342eV)0 0.1349421EE64 ( 27.459e480018 0.7510966E53565 34.160eV10 0.7334584130555 340220eV)0 7 0.9304688EE4665 36.010eV636 -0.1029159E 1919 270757eV54E9 0.6053159E 114 38.635369568 -0.7920 41E+0579 270757eV542 0.1275586E25899 28.244eV)02 -0.8320841E-54326 33.557eV)01 -0.2318861Eat 1( 27.991eV10E+0 0.7461637E+6399 27.218eV)09 0.10f5136E06 9 27.218eV)09 0.9588057E+ 74 21.945eV)0 8 0.8073753E+ 169 23.572eV)0 0.431528799900( 5.888eV70 ( 0.431528798695( 20.053eV)08 0.9109430E4E+01 1.271eV)061 0.101873693004( 19.235eV)04 0.8931106878992 24.788eV)0 0.psi 232E00 (0 20.053eV)070.8801128E+00850155 24.788eV)03E+01 (14351438 4 3( 19.232eV)06 0.41184758E+009 20237eV)01 0.97083277 501 28.63536009 0.1280448 56577 28.635360058 0.4118475E+41 4 8.467eV)0 +0 0.746163740 ( (8 5.888e1)0 3 0.80737533+431( 7.051eV9 77 0.1295834+30 ( 2 7.051eV9 75 0.1567649E1 6 0.233eV)059 0.8526480301 (4 0.233eV)02 0.970832720 ( 0 6.751eV)0 0.0885231E5590( 3.553eV)09 0.218193921E308 2.264eV)07 0.1 39015 9478 2.274eV)0EE+01 ( se di21575 ( 20324eV)028 -0.7920 41E52+07 19.706eV)013 0.9109430E4E9 35 - 0814eV)056 0.1567i Zo7 446 3> . 2 44 0.886e 60 80 0:1697752E+01 ( 46.199eV)094 0.1423123E+7.63( 88.951eV)0 0.139 ( 38.0)0 0 V)0 0.1360968E+01 ( 34.115eV.1356247)0 0 421 ( 34.342eV)0 0.1349421E5ngBr 37.257eV)0 0.1082604E4349( 23.572e69 7 0.7917691E+859( 320693eV76E+0 0.10.9108E352 ( 36.010eV63E1r 0.1280448E+4390 320693eV)0 0.8826577E30996 29.459eV)064 -0.7920 41E+051 27.879eV)0 -0.1029159E25740 36.008eV402 0. -727E2573( 28.593eV)021 0.1018736E+087( 270721eV)0 0.1049918E000 ( 27.218eV90 4 0.102597210 79 270757eV)0 0.1010146E+0 ( 21.945eV)0 0.1047026E+0691 210915eV)0 E+01 ( se di21 ( 52 8.837eV)0 2 -0.832086097 5( 1.271eV)0 0.210794396E+08 1.271eV)0 6utnpu629472E+71 ( 27.077e2)0 0.60539258+009 istase diV)0 0.31468518 606b 20.053eV)0 0.10259728401 ( 20.053eV)004 -0.7920 4184423 0.886eV)0 0.12889948E5n766 12.532eV)02 0.3358204E616 ( 11.411eV)0 0.128365372( 96 5.888eV)0 0.120089101 (33 8.561eV)0 -0.83208601 4E+0 8.171eV)008 0.8073753363 66 7.937eV)0 90 0.2794745E+799(6 7.937eV)019 0.1295834+01 2( 6.006eV)079 0.8526480+0196(.268eV)0 )0EE+01 ( se di22E+00( 2.274eV76 9 0.8526480+ ( 6 3.553eV)09 0.7919329E ( 66 8.009e -0.10291592+0 0 ( 7.051eV50 0.85403690 (3905 1.270eV)0228 -0.7920 41E+057( 2.274eV)0 2 illou04933E+00 11n: 462 pat 0.0805598E-039(5 n: 46009-0outnpu629 4.0+05 ( = Ooptim34E9 0.6053 == 1 7.413e 0.124857> 0747( 21.586e2Zo46 di2ies:1697752E+01 ( 46.199eV)095 0.1423123E+7.71 ( 9.951eV)0 0.139 ( 38 )0 0 V)0 0.1360968E+01 ( 34.115eV8543E+01)0 0 421 ( 34.342eV)0 0.1349421E+40 2.257eV)0 -0.7920 41E501 ( 36.008eV)00 -0.8320841E363 ( 8.094eVies0 0.10.9108E356 ( 28.614eV)0 0.1280448E+41 ( 36.008eV)04 0.1280818E+002( 210357eV)0 8 0.1050755E+000 270757eV542 0.1068148E+0100 33.557eV)088 0.8073753E26400 270757eV)03 0.1020315E+016( 34.869eV3790 0.7461637E+63869 24.535eV)09 0.9724787E+009( 28.471eV)0 0.8073753E+ 01 21.945eV)074 0.9588057E+ 355 25.462eV)0 0.1082604E00 7( 270459eV7028 0.80737531 ( 7 11.642eV)0 -0.832086097 ( 20.053eV)0 0.2320667801 (9 20.737eV)00 0.10259728 76(istase diV)0 4 0.10259728 Mu86 19.706eV)0 0.82227968E+030 24.788eV)0 0.9708327E+00 ( 5.888eV)0 0.7067798E210 ( 11.364eV20 0.1280448 ( 90 6 19.706eV)05 0.16084396901 20 5.373e1)09 0.38143906752 (6 5.373e1)0 0.8526480427 7.101eV)063 0.80737533865 ( 5.888e1eV)0 0.3773111E01 670 5.373e1370 0.11606473150 6.751eV)0 0.1567649E+34 ( 0.233eV)0258 0.751096625E+064 -0.595eV)08 0.3964001200 (2.880eV)0 0.3964001223 (2 3.553eV)0 0.2320667Mu8951af-0.011eV)04 illou59549E79280 1.330eV)0 0.43152879604301 -6.777eV)0 0.1880009-01 84 : 451 p8 0.325252942 938 -7.706eV)01 0.9792774E0 ( 830273> . 647312,b3 =< 539 (istase di2401 0182 0 == 2b -0.534e-Zont di2ies:1697752E+01 ( 46.199eV)096 0.1294390E+80 8 01 .951eV)0 0.139)0 0)763E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0 421 ( 34.342eV)0 0.1349421E+100 35.537eV40 0.1014199E501 ( 36.077eV)00 -0.8320841E363 ( 34.902eV)0s0 0.10.9108E356 ( 1 0721eV)0 0.1280448E+41 ( 340844eV)04 0.733458413002( 210357eV)0 8 0.1050755E+000 270757eV542 0.1068148E+0100 33.557eV)088 0.8073753E26400 270757eV)03 0.1020315E+016( 270721eV3790 0.7461637E+63869 24.535eV)09 0.9724787E+009( 28.471eV)0 0.8073753E+ 01 21.945eV)074 0.9588057E+ 35( 21.945eV)0 0.1082604E00 7( 210915eV)028 0.80737531 ( 7( 8.837eV)0 -0.832086097 ( 24.901eV)0 0.2320667801 (9 20.737eV)00 0.10259728 76( 2.264eV)0 4 0.10259728 Mu86 19.706eV)0 0.82227968E+009 19.706eV)0 0.9708327E+00 ( 19.235eV)0 0.7067798E210 ( 0.886eV)0 0.1280448 ( 90 6 19.706eV)05 0.16084396901 20 5.373e1)09 0.38143906752 ( 8.037eV)0 0.8526480427 7.101eV)063 0.80737533865 ( 5.888e1eV)0 0.3773111E01 66 5.888e1eV0 0.11606473150 6.751eV)0 0.1567649E+34 ( 0.233eV)0258 0.751096625E+062 3.553eV)08 0.3964001200 (2 20.077eV)0 0.3964001223 (2 3.553eV)0 0.2320667Mu8951af-0.011eV)04 illou59549E79280 2.458eV)0 0.43152879604 88 -6.777eV)0 0.1880009-01 6 : 451 p8 0.325252942 922 -7.706eV)01 0.9792774E0 ( 610273> . 647312,b3 =< 539 ( 7.601e2401 0182 0 == 2bistase di2Zont di2iesesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont 9ectmoesd80notemratc! 0 pseudopotmeninalis note98ctmoesd80notemratc! 0 pseudopotmeninalis note9 ( p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0166 : Lagrange Mult99E+02) 14899E+0or(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 09079 Lagrange Mult99E+02) 14899E+0or(afnte)= 021 1614E-14 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 1871( .agrange Mult99E+02) 14899E+0or(afnte)= 0 . 0 =< - 10 stmepest des cen iteraptons /peforred oBrillou i zont porin: 457 path2265e E-03 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Try usd, sa smaller timeforrp 0257> 0 o+Gram-Schmidd bed, s - error( bf:eedformattcd_filename1f-14 85 99+00 5406757 -40677E+01 ( des cen itera14 ( /peforred - 10 stmepest des cen itera14 ( /peforred - 10 stmepest des cen itera14 ( /peforred - 10 stmepest des cen itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)097 0.1294390E+8000 (29.859eV)0 0.8u )763E+01)763E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0 421 ( 34.342eV)0 0.1349421EE+00( 270721e4601 4 0.1014199E5000( 36.008eV)0a9 0.1020315EE618( 36.008eV)0058 0.1020315EE618(7 36.008eV)0058 0.1020315EE5799 36.008eV)09 0.10f5136E30141 27.459eV)049 0.8073753E29450 28.614eV542 0. -727E25426 28.593eV)0131 0. -727E25426 28.593eV)0131 0. -727E2532( 36.840eV40s0 0.10.9108E06( 5 340220eV)09 5 0.10.9108E06( 5 340220eV)09 5 0.10.9108E0035(7 36.008eV)03 0.1082604E00 36 23.572eV)02 0.70677989939( 2 7.051eV)0 0.26029199939( 1 7.051eV)0 0.26029199800 4 24.901eV)076 0.156764988 2 3 34.830eV4V0 0.116064788 2 3 34.830eV4V0 0.11606478500 7 1.270eV)0 3 0.1160647850 19.706eV)021 0.101873683E52+2 34.830eV)0 0.970832779 01( 9.760eV)05 -0.2403124n9 01( 9.760eV)05 -0.2403124n079 4 8.561eV)0 0.21819396( 35(.268eV)0 V80 0.24816094 89 ( 34.830eV)06 0.1567649E97500 5.888e1eV810 0.2794745E4s:0 20324eV)0i 0.90355163E541 3 7.051eV)058 0.1567649E+4657 28.6353 85 9 0.842763924+00 28.6353V)07 0.381439024+00 5 28.6353V)07 0.38143902400732 3.553eV)05 0.1047026E8377(.268eV)0 0 0.9588057E8377(.268eV)0 0 0.95880579035092 -6.777eV)0 0.195440290350( - 0814eV)0 0.8816515o1160( 273> . 6473 0.1037926E1160(1 273> . 6473 0.1037=< 51251istase di2401 0. - 0 =1 ( 5.991e-Zon15di2ies:1697752E+01 ( 46.199eV)098 0.1294390E+80752 59.859eV)0 0.8u 8713E+01)763E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0 421 ( 34.342eV)0 0.1349421E 795 25.462eV)06 0.1006088E5 439 320693e415 9 0.10f5136E3E+00 8.094eVie808 0.1020315EE6 79 34.001eV)0 0.9662399E 425( 21.945e3)05 0.1047026E3E+52 210357eV)07 0. -727E29416 29.459eV)02 0. -727E263 ( 36.008eV)03 0.9708327E24267 28.302eV348E5 0.9708327E20 5 34.902eV)0 0.1082604E07(.( 36.006e2901 0.4621923E+6217 270757eV)090 0.10.9108E00E97 270459eV703 0.1015404E+004( 340844eV)022 0.80737531 04 3 1.271eV)09 0.21079439 (2+0 8.171eV)0 0.807375316(29( 1.271eV)01 0.23206679388 8 11.527eV545 0.791769180 4 11.642eV40 0.7468809E+01 (0931eV)0 V)0 0 0.31468518 21 b 20.053eV)01 0.733458484358 12.532eV)09 5 0.10.91087018 ( 20.053eV)060 0.10.9108763 (5 20.053eVeV.1 0.1280448 350 9 28.6353600 0.46694537110 (1 24.788eV)03 0.9724787400 (2 5.437eV)091 0.12804483E+0468 5.888e1eV5 0.9035516323 3 28.6353 858 0.90355163E041( 6.751eV)0 0.791769129497+2 34.830eV)0 0.97083272E+01(3268eV)0 707 0.8540369E+7796 27.077eV)028 0.9708327210 ( .268eV)0 8E+01 (14351432074 82268eV)0 6 4 0.1014199E760 4 7.534eV40 0.29786091 (090 5.888eV)00 0.86623957E+007 - 0814eV)01 -0.2318861 793 (5illOoptimis ( 0.4315-473124)0 = Ooptim34E5 0. - 0 43+52( 7.051e-30 0.108257> 04( ( 7.413e 6 385di2ies:1697752E+01 ( 46.199eV)099 0.1294390E+80 283.859eV)0 0.8u 2301E+01)763E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0 421 ( 34.342eV)0 0.1349421E 379( 320693e41585 0.1286446E+545( 12.572e69 58 0.1286446E++3593 12.572e6)01 0 0.10.9108E3586( 26.418eV)09 0.8826577E332532 26.418eV)0 0.9594421E+00( 27.879eV)045 0.1018736E+ 3 4 270459e301 0.7502527E+6 69 28.244eV)04 0.1020315E+012( 27.991eV33967 0.29786091 7042 7.991eV108 0.9792774E 52 4 27.218eV)0 0.8053377E+5161 23.572eV)0 0. -727E02012 21.945eV)07 0.8816515ot0608 22.009eV)03 0.893110691 ( ( 20237eV)0 0.9662399n76621 22.223eV)0 0.80737531400 3 22.223eV58701 0.2320667937257 1.271eV)050 0.10.9108E+0007 19.706eV40 0.1280818889 32 24.788eV4. 8 0.31468518 264(1 24.788eV)0 0.7502527E+0035 28.6353V)0 8 0.9708327797476 19.706eV)07 0.95880577 6( 8.837eV10 0.1037926 590 ( 22.6353600 0.3146851750350( 22.6353600 0.3012477E+61062 3.553e1)0 ( 0.128044836E333 7.937eV)0 -0.23188613E38206 7.937eV)0 0.232066731E ( 7.051eV)0658 0.10203153012693 7.051eV)0 0.1804222(.(90( 20343eV ooutnpu62947227447 3.553eV)0 0.0885231E3 662 3.553eV)03E5 0.9708327E85065 2.264eV)00 4 0.1014199E807(8 19.706eV)0 0.8088266E33 66 7.937eV)06 0.1200891045(519 - 0814eV)002 0.108257>8975( 9 3> . 0 =< 7630 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)( 1 0.1294390E+90 340.859eV)0 0.8u 6543E+01)763E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0 421 ( 34.342eV)0 0.1349421EE+04r 37.257eV60 0.8073753E44E+0 1.840eV)0428 0.1020315EE500( 1 0721eV)073 0.1020315EE392o 36.008eV)044 0.10f5136E30178 270757eV545 0.903551612( 95 210357eV)01 0.1068148E+78939 24.535eV)08 0.7502527E+1 ( 9 24.535eV)063 0.1050755E+1617 23.572e630 0 0.10.9108E1600 35.537eV1082 0. -727E05897 23.572eV)08 0. -727E03071 1.902eV)004 0.1010146E+0834 210915eV)071 0.1049918E00786 23.572eV)042 0.706779899492( 21.157eV7.0 0.15676499+0 92 8.837eV)0 4 0.10f5136 ( 781 1.271eV)09 0.9708327 17 24.788eV4.9 -0.7920 419+009( 20.053eV40 0.18800098+40 ( 2.264eV)05 2 -0.7920 4184931E 20.053eV)01 0.10259728E4s:7 5.888eV)071 0.88265778E8 2 19.235eV)0 0.7468809E10497 19.706eVon05 0.80737538 73 ( 19.706eV)09 0.882657778088 istase diV1024+ 0.970832741794( 7.157eV10 0.1567649E84 ( 8.037eV3765 0.1295834+499 (2 34.830eV)0523 0.1275586+49686 2.274eV)05 0. -727( 5266 50215eV)0307utnpu6294722790( 20343eV 01 0.232066723030 .880eV)0 3 1 0.88265772 114 3.553eV5.74 0. -727208257 1.271e 6 0.9311932e79845 20.077eV)08 0 0.10.9108E2 ( 62 3.553eV3765 0.1295834E027754 -0.595eV27797 0. - 00 or5 -./perm-17E 0 0.91 4.8 ( 0 8n: 458974 74 = 3> . 0 =< Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 18535 .agrange Mult99E+02) 14899E+0or(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred - 10 stmepest des cen iteraor969le E-04 ( -04 1999E+02) 14899E+0or(afnte)= 0 3343282E+000 0257> 0 o+Try usd, sa smaller timeforrp 0257> 0 o+Gram-Schmidy usd, sa smaller timeforrp 0257> 0 o+Gram-Schmidy bed, s - error( bf:eedformattcd_filename1f-14 519+062173 497519 - 0s4 des cen itera14 ( /peforred - 10 stmepest des cen itera14 ( /peforred - 10 stmepest des cen itera14 ( /peforred - 10 stmepest des cen itera14 ( /peforred - 10 stmepest des cen itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)( 5 0.1294390E+9000 467.951eV)0 0.139 ( 38.0)763E+01 V)0 0.1360968E+01 ( 34.115eV.1356247)0 0 421 ( 34.342eV)0 0.1349421E 007 21.945eV)0 1 0.10.9108E43693 36.010eV99E01 0.8088266E3E+00 340220eV)0808 0.1020315EE6 80 36.008eV)0 0.9662399E 425( 21.945e3)05 0.1047026E3E+52 270757eV547 0. -727E29416 29.459eV)02 0. -727E263 ( 36.008eV)03 0.9708327E24267 28.302eV348E5 0.9708327E20 5 34.902eV)0 0.1082604E07(.( 36.006e2901 0.4621923E+6217 28.471eV)090 0.10.9108E00E97 270459eV703 0.1015404E+004( 340844eV)022 0.80737531 04 3 1.271eV)09 0.21079439 (2+02 34.830eV6 0.807375316(29( 1.271eV)01 0.23206679388 8 11.527eV545 0.791769180 4 20.053eV40 0.7468809E+01 (0931eV)0 V)0 0 0.31468518 21 b 34.830eV301 0.733458484358 12.532eV)09 5 0.10.91087018 (4 11.411eV1060 0.10.9108763 (5 20.053eVeV.1 0.1280448 350 92 20.053eVeV 0.46694537110 (1 24.788eV)03 0.9724787400 (2 5.437eV)091 0.12804483E+046 5.888e1eV) 0.9035516323 3 28.6353 858 0. -727(E041( 6.006eV)0 0.791769129497+2 34.830eV)0 0.97083272E+01(3268eV)0 707 0.8540369E+7796 27.077eV)028 0.9708327210 ( -0.534eV)08E+01 (14351432074 80 8.837e 506 4 0.1014199E760 4 19.706eV)0 0.29786091 (09( 6.006eV)00 0.86623957E+0088 -6.777eV)01 -0.2318861 7938( - Ooptimis ( 0.4315-473124)08 = Ooptim34E5 0. - 0 43+52( 7.051e-30 0.108257> 04( (4stase di2Zo385di2ies:1697752E+01 ( 46.199eV)506 0.1294390E+90436998.951eV)0 0.139 ( 38 )763E+01 V)0 0.1360968E+01 ( 34.115eV8543E+01)0 0 421 ( 34.342eV)0 0.1349421E+00 ( 8.094e4)04 0.2320667149179 270459e4395 0 0.10.9108E3618(7 36.008eV)0058 0.1020315EE618(7 36.008eV)0058 0.1020315EE5799 340844eV)09 0.10f5136E30141 270459e30149 0.8073753E29450 28.614eV542 0. -727E25426 28.593eV)0131 0. -727E25426 28.593eV)0131 0. -727E25325 36.008eV)0s0 0.10.9108E06( 5 340220eV)09 5 0.10.9108E06( 53 340220eV)09 5 0.10.9108E0035( 270459eV703 0.1082604E00 36 1 0721eV)02 0.70677989939( 1 7.051eV)0 0.26029199939(( 21.157eV7.0 0.26029199800 ( 22.166eV)076 0.156764988 2 3 19.706eV400 0.116064788 2 36 19.706eV400 0.11606478500 4 20.053eV)0 3 0.1160647850 istase diV)021 0.101873683E52+2 34.830eV)0 0.970832779 01( 20.053eV)05 -0.2403124n9 01( 9.760eV)05 -0.2403124n079 4.268eV)0 V)0 0.21819396( 35( 19.706eV80 0.24816094 89 ( 5.437eV)06 0.1567649E97500 5.888e1eV810 0.2794745E4s:0 7.937eV)0i 0.90355163E5407 19.706eV)058 0.1567649E+466 3 7.051eV)0 9 0.842763924+00 28.6353V)07 0.381439024+00 4 28.6353V)07 0.3814390240073 3.553eV)05 0.1047026E8377( 1.271e 0 0.9588057E8377(3 1.271e 0 0.95880579035124 - 0814eV)0 0.88165159035037 - 0814eV)0 0.8816515E116139 273> . 6473 0.1037515E1160( 273> . 6473 0.1037=< 51251 -0.534e-401 0. - 0 =1 ( ( 7.051e-Zon15di2ies:1697752E+01 ( 46.199eV)507 0.1294390E82720 (70.951eV)0 0.139)0 08713E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0 421 ( 34.342eV)0 0.1349421E5ngBr 37.257eV)0 0.1082604E58 ( 27.218eV)00 0.4698324E3859( 320693eV76E+0 0.10.9108E352 ( 36.010eV63E1r 0.1280448E+4390 320693eV)0 0.8826577E30996 29.459eV)064 -0.7920 41E+051 27.879eV)0 -0.1029159E25740 270757eV)02 0. -727E2573(5 270757eV)02 0.1018736E+087(5 270757eV)0 0.1049918E000 ( 27.218eV90 4 0.102597210 79 270757eV)0 0.1010146E+0 ( 21.945eV)0 0.1047026E+0691 210915eV)0 E+01 ( se di21 ( 522 7.051eV)0 2 -0.832086097 5(1 22.166eV)0 0.210794396E+07 19.706eV)0 6utnpu629472E+71 ( 7.534e2)0 0.60539258+009 istase diV)0 0.31468518 606b 34.830eV30 0.10259728401 ( 20.053eV)004 -0.7920 4184423 2 34.830eV)0 0.12889948E5n76 12.532eV)02 0.3358204E616 ( 28.6353600 0.128365372( 96 5.888eV)0 0.120089101 (33 8.561eV)0 -0.83208601 4E+00 5.373e1)008 0.8073753363 66 2.274eV)0 90 0.2794745E+799(6 7.937eV)019 0.1295834+01 2( 6.006eV)079 0.8526480+0196(.268eV)0 )0EE+01 ( se di22E+00(6268eV)0 )0 9 0.8526480+ ( 64 28.6353V)09 0.7919329E ( 66 -0.595eV)0 -0.10291592+0 0 1.271e 0.85403690 (3905 1.270eV)0228 -0.7920 41E+057( 7.937eV)0 2 illou04933E+00 13 -6.777eV)01t 0.0805598E-03972 - 0814eV09-0outnpu629 4.0+05 ( = Ooptim34E9 0.6053 == 1 5.991e- 0.124857> 0747( 21.586e2Zo46 di2ies:1697752E+01 ( 46.199eV)50 0.1294390E8273E210 .951eV)0 0.139)763E+018713E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0 421 ( 34.342eV)0 0.1349421E5 795 36.008eV)06 0.1006088E43693 28.593eV99E01 0.8088266E3E+00 8.094eVie808 0.1020315EE6 80 36.008eV)0 0.9662399E 4255 1 0721eV)05 0.1047026E3E+52 210357eV)07 0. -727E29417 38.63536952 0. -727E263 ( 36.008eV)03 0.9708327E24267 28.302eV348E5 0.9708327E20 5 34.902eV)0 0.1082604E07(.( 36.006e2901 0.4621923E+6217 270757eV)090 0.10.9108E00E97 270459eV703 0.1015404E+004( 340844eV)022 0.80737531 04 3 1.271eV)09 0.21079439 (2+0 8.171eV)0 0.807375316(29( 1.271eV)01 0.23206679388 7.534e2)0 0.791769180 4 20.053eV40 0.7468809E+01 (0931eV)0 V)0 0 0.31468518 21 b 34.830eV301 0.733458484358 19.706eVon9 5 0.10.91087018 ( 20.053eV)060 0.10.9108763 (5 20.053eVeV.1 0.1280448 350 92 20.053eVeV 0.46694537110 (1 24.788eV)03 0.9724787400 (2 5.437eV)091 0.12804483E+0468 5.888e1eV5 0.9035516323 3 6.751eV)08 0. -727(E041( 6.751eV)0 0.791769129497+ 6.751eV)0 0.97083272E+01( 1.478eV707 0.8540369E+7796 1.478eV7028 0.9708327210 ( .268eV)0 8E+01 (14351432074 8 20.077eV)06 4 0.1014199E760 4 7.534eV40 0.29786091 (090 2.274eV)00 0.86623957E+0092 -6.777eV)01 -0.2318861 793854 - Ooptimis ( 0.4315-473124)03 = Ooptim34E5 0. - 0 43+52( 7.051e-30 0.108257> 04( (4stase di2Zo385di2iesesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont( (10 (11 (12p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 8038 Lagrange Mult99E+02) 14899E+0or(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 084268 Lagrange Mult99E+02) 14899E+0or(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 0EE571 E-03 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred - 10 stmepest des cen iterao83-0o8 E-03 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) 8940sa smaller timeforrp 0257> 0 o+Gram-Schmidy bed, s - error( bf:eedformattcd_filename1f-14 )0 090 5035522 = 0s4 des cen itera14 ( /peforred - 10 stmepest des cen itera14 ( /peforred - 10 stmepest des cen itera14 ( /peforred - 10 stmepest des cen itera14 ( /peforred - 10 stmepest des cen itera14 ( /peforred - 10 stmepest des cen itera14 ( /peforred - 10 stmepest des cen itera14 ( /peforred - 10 stmepest des cen itera14 ( /peforred - 10 stmepest des cen itera14 ( /peforred - 10 stmepest des cen itera14 ( /peforred - 10 stmepest des cen itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)( 9 0.1294390E82746763 .951eV)0 0.1398713E+018713E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0 421 ( 34.342eV)0 0.1349421E5250( 36.077eV1V5 0.1286446E+29487 34.902eV80 90 0.2794745100 44 34.902eV)0863 0.2794745100 44 34.902eV)0863 0.2794745104360 1 0721eV)056 0.1280448E+1109 210357eV)06 0.8931106E29202 210357eV)0158 0.1020315E27799 36.008eV)07 0. -727E21832 28.302eV341 0.10f5136E21832 28.302eV341 0.10f5136E 5(1 21.945eV80 8 0.8073753E+5(1 21.945eV80 8 0.8073753E+19 ( 20721eV)07 -0.231886197600( 3.553eV)0 0.881651596987( 20.053eV)03 0.46219239693014 20.053eV)03 0.70677989693013 20.053eV)03 0.706779893 9 20.737eV51,2 0182 79893 96 20.737eV51,2 0182 798801 ( 7.937eV40 0.3964001804 16 19.706eVon91 0.882657784E760 19.706eVon9 0. -727768 7 22.63536009 0.4669453768 72 22.63536009 0.4669453750 6( 28.63536004 0.4621923 (2479 34.788eV)066 0.972478740 (56 20.053eV)08 0.1286446 (92 1 22.166e1009 0.218193930 116 6.006eV)09 0.9588057307(. 6.751eV)036 0.1280448196(14 6.006eV)0063 0.2794745196(1( 7.534eV)0063 0.27947451719054 -0.595eV70390 0.2794745217349 34.788e 519 0.10187362173498 34.788e 519 0.1018736871128 -0.534eV)09t 0.08055980353854 - 0814eV)02 0.12889948353842 - 0814eV)02 0.1288-72279274 = Ooptim34760 0.1288-722792752 = Ooptim34760 0.1288-72EE5358 -0.534e-)06 0.1288-72226250e 28.6353-)0 7di2ies:1697752E+01 ( 46.199eV)510 0.1294390E827553169.859eV)0 0.8u 2301E+018713E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0 421 ( 34.342eV)0 0.1349421E52744 36.077eV1V56 0.232066714E210 28.614eV80 2 0.7067798140073 36.840eV)01 0. -727E382265 34.902eV)06+0 0.10.9108E3521( 37.257eV)079 0.1018736E+ 339 29.459eV)019 0.8073753E29210 210357eV)01 0.9594421E2889 27.879eV)00 0. -727E2396 27.879eV307 -0.2318861120 43 210357eV)06 0.10f5136E 400( 36.008e2)030 0.4621923E+2500 320693eV)08 0.4621923E+24 ( 8.094eV)080 0.7461637E+0163 270459eV702 6utnpu629472E76356 1.271eV)05 0.37731119 (298 20.053eV)0458 0.102031514942b 34.830eV54835 0.102031514570( 20.053eV507 0.232066792 4413 20.053eV)01 8 0.102031510925+6 19.706eV40742 -0.7920 4184077( 20.053eV2080 0.74616378320178 20.053eV2064 0.95880577 93 7 22.6353615 0.9708327776( 22.63536151 0.3252529 5650 20324e60058 0. -7277178 52 22.63536003 0.972478740 80 7.157eV1088 0. -727392o338 5.888e1eV6 0. -7273 44 4 28.6353V9018 0.12804483+52(2 50215eV)08 0.2107943316090 5.888eV80 0.95880573046 3 34.830eV)0 9 0.84276392595 9 34.595eV7006 0.1280448133725 -0.595eV)0 0.95944212292024 28.6353V)023 0.1006088E47254 2.458eV)00 0. -727E588041 -6.777eV)0 0.46694535792448 -7.706eV)057 0. - 0 692019 - 0814e 073 0.1288-726708711 = Ooptim)082 0.1037=< 2 36 7.937e-30330 0.1288-722 2 97 19.706e-50777di2ies:1697752E+01 ( 46.199eV)511 0.1294390E827638693.859eV)0 0.8u i507E+018713E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0 421 ( 34.342eV)0 0.1349421E49800 270459e43976 0.156764914E(1( 28.614eV80 50 0.10.9108E3o915 36.006eV8. 0.1567649EE612bista.008eV)0042 0.1567649EE612bista.008eV)0042 0.1567649E2 ( ( 37.257eV)018 -0.7920 41E28983 210357eV)00 0.1082604E2bi44 36.077eV)03 0.10f5136E262448 36.077eV)03 0.10f5136E19 ( 36.077eV20 0.2107943E 5271 270757eV)064 0. -727E05077 340220eV)059 0.10.9108E00E78 21.945eV)03+0 0.10.9108E00E78 21.945eV)03+0 0.10.9108984574 22.166eV)07 0.46219239683 4 7.534eV)03 0.97247879683 4 7.534eV)03 0.9724787937049 34.595eV51,90 0.279474580 6 b 34.830eV3093 0.102031580 6 b3 34.830eV3093 0.10203158493543 34.830eV30112 -0.7920 418281 72 22.635362.53 0.1020315803 6 7.534eV1585 0.970832778598(6 19.706eV)03 0.733458478598(6 19.706eV)03 0.733458476259 20324e6007 0.210794343 038 5.437eV)07 0.23206673699872 22.63531eV0 0.37731113 77232 7.937eV)046 0.12804483 77232 7.937eV)046 0.12804483 578 8.037eV)04 0.46694532 ( 836268eV)0 )09 0.80737532 ( 836268eV)0 )09 0.8073753243584 2.458eV6.628 -0.7920 41E97 7 .268eV)0 38 0.8073753E14055 6.006eV)01 0.1037515E14055 6.006eV)01 0.10375155028742 -7.706eV)0 0.3773-47372995 = Ooptim)001 0.4315-471 63(6268eV)0 -20847 0.4315-471 63(6268eV)0 -20847 0.4315-471929249 19.706e-502 0.es:1697752E+01 ( 46.199eV)512 0.1294390E8277242 3.859eV)0 0.8u 6543E+018713E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0 421 ( 34.342eV)0 0.1349421E41 270757eV9029 0.8073753E42 7( 26.418eV8.71 0.4698324E382865 34.902eV)06 0.4315287 (09(3 36.840eV702 6utnpu629472E33234 21.945e3)02 0.4698324E30497 320693eV)0 0.9594421E28750 210357eV)00 0.8073753E27900 37.257eV)08 0.1018736E+2(21 1.840eV303 0.1200891 ( 5( 36.840eV)056 0.1015404E+72925 21.945eV901 0. -727E04 5 270757eV)056 0.10f5136E 4 == 36.008e2)03 0.1006088E0210 270757eV)08 0.958805797 38 20.053eV)04 0.11606479710 02 34.830eV6 2 -0.83208609 61 20.737eV51 8 0.314685189519 24.788eV4. 0.959442188177( 21.157eV38994 0.9594421854( 16 21.157eV382(2 0.95944218524301 34.830eV3019 0.08055980366548 20.053eV207 0.1006088815461 19.706eVon19 0.84276398 89 6 19.706eV)090 0.10.91080 6 1( 20.053eV)06 0.08852317863 4 7.534eV19E97 0.2107943414 74 19.706eV)028 0.9708327384165 2.264eV3765 0.2320667355 4 8.561e )066 0.95880573545(80 8.837e )064 0.37731113 0 466 7.937eV)03 0.4621923319886 2.274eV8.7 0.9035516277228.268eV)0 )05 4 0.1014199( 0 256268eV)0 )00 0. -727E6553 2.458eV)05 0.90355161 b 1 7.534e 307 0 0.27947458480 or -6.777eV)03 0.46694536202649 - 0814eV)068 0.3773-475888829 = Ooptim)060 0.7644-218288801 = Ooptim202 6utnpu629-72EE8693 36.937e-3077 0.1037=< 68287 -0.534e-4057 -0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont(1rillou i76notemratc! 0 pseudopotmeninalis not514illou i76notemratc! 0 pseudopotmeninalis not51 516p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 09204 = 03 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 09280 E-03 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 059 0 = 03 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 illou i zont porin: 457 path54437 - 03 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) 8940sa smaller timeforrp 0257> 0 o+Gram-Schmides:1697752E+01 ( 46.199eV)513 0.1294390E827809 0.859eV)0 0.8u 9388E+018713E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0 421 ( 34.342eV)0 0.1349421E4571 70757eV906 0.2107943E42 7( 320693eV8.71 0.4698324E382865 34.902eV)06 0.4315287 (09(3 36.840eV702 6utnpu629472E3323( 28.614eV)02 0.4698324E30497 28.614eV5451 0.1049918E+8750 270459e3010 0.8073753E27900 37.257eV)08 0.1018736E+2(21 1.840eV303 0.1200891 ( 5( 36.840eV)056 0.1015404E+72925 21.945eV901 0. -727E04 5 270757eV)056 0.10f5136E 4 == 36.008e2)03 0.1006088E0210 270757eV)08 0.958805797 38 22.166eV)04 0.11606479710 4 19.706eV)0 2 -0.83208609 61 20.053eV50 8 0.314685189519 24.788eV4. 0.9594421881771istase diV)0994 0.9594421854( 16 21.157eV382(2 0.9594421852430 19.706eV)019 0.08055980366548 20.053eV207 0.1006088815461 20.053eV2019 0.84276398 89 9.760eV)090 0.10.91080 6 1(4 11.411eV106 0.08852317863 4 11.411eV10E97 0.2107943414 74 19.706eV)028 0.9708327384165 2.264eV3765 0.2320667355 4 7.937eV)066 0.95880573545(80 8.837e )064 0.37731113 0 46 7.937eV)03 0.4621923319886 6.751eV)07 0.90355162772286268eV)0 )05 4 0.1014199( 0 25.268eV)0 )00 0. -727E6553 0 8.837e )05 0 0.10.9108E3b 1 7.534e 307 0 0.27947458480 o0 -6.777eV)03 0.46694536202635 - 0814eV)068 0.3773-475888840 = Ooptim)060 0.7644-218288088 -6.777em202 6utnpu629-72EE86934stase di23077 0.1037=< 682870 8.837e-4057 -0.es:1697752E+01 ( 46.199eV)514 0.1294390E827895286.536eV)0 0.1371731E+018713E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0 421 ( 34.342eV)0 0.1349421E49800 270459e43976 0.156764914E(1(7 34.902eV80 50 0.10.9108E3o915 36.006eV8. 0.1567649EE612bista.008eV)0042 0.1567649EE612bista.008eV)0042 0.1567649E2 ( ( 37.257eV)018 -0.7920 41E28983 210357eV)00 0.1082604E2bi448 36.077eV)03 0.10f5136E262448 36.077eV)03 0.10f5136E19 ( 36.077eV20 0.2107943E 5271 28.471eV)064 0. -727E05077 340220eV)059 0.10.9108E00E77 1 0721eV)03+0 0.10.9108E00E77 1 0721eV)03+0 0.10.9108984574 24.901eV)07 0.46219239683 51 22.166eV)03 0.97247879683 51 22.166eV)03 0.97247879370498 11.527eV54,90 0.279474580 6 b 19.706eV)093 0.102031580 6 b7 19.706eV)093 0.102031584935(0931eV)0 V)0112 -0.7920 418281 7 12.532eV)053 0.1020315803 7 20.053eV)085 0.970832778598( 19.706eV)03 0.733458478598(7 19.706eV)03 0.733458476259 2 22.63536007 0.210794343 038 7.157eV107 0.23206673699872 22.63531eV0 0.37731113 77234 28.6353V9046 0.12804483 77234 28.6353V9046 0.12804483 578 6 7.937eV)04 0.46694532 ( 83.268eV)0 )09 0.80737532 ( 833268eV)0 )09 0.8073753243584 2.458eV6.628 -0.7920 41E97 7 .268eV)0 38 0.8073753E140554 28.6353V)01 0.1037515E140549 28.6353V)01 0.10375155028668 -7.706eV)0 0.3773-473729 ( = Ooptim)001 0.4315-471 63( 7.413e 20847 0.4315-471 63(4 7.413e 20847 0.4315-47192924 7.937e-502 0.es:1697752E+01 ( 46.199eV)515 0.1294390E827980815.536eV)0 0.1375756E+018713E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0 421 ( 34.342eV)0 0.1349421E52744 36.077eV1V56 0.2320667146781 70757eV90942 0.1567649E4E210 28.614eV80 2 0.7067798138226 340220eV)06+0 0.10.9108E3521( 37.257eV)079 0.1018736E+ 339 28.614eV5419 0.8073753E29209 37.257eV)01 0.9594421E2889 320693eV)00 0. -727E2396 27.879eV307 -0.2318861120 43 210357eV)06 0.10f5136E 400( 36.008e2)030 0.4621923E+2500 320693eV)08 0.4621923E+24 ( 270757eV)080 0.7461637E+0163 270459eV702 6utnpu629472E76355.268eV)0 V)05 0.37731119 (298 22.166eV)0458 0.102031514942b3 20.053eV)0835 0.102031514570( 7.534e2)07 0.232066792 441 1.271eV)01 8 0.102031510925+6 19.706eV40742 -0.7920 418407696 12.532eV)080 0.7461637832051 20.053eV2064 0.95880577 93 7 7.534eV19 0.9708327776( 22.63536151 0.3252529 5650 2 22.635360058 0. -7277178 52 22.63536003 0.972478740 80 7.157eV1088 0. -727392o338 5.888e1eV6 0. -7273 44 6 7.937eV)018 0.12804483+52(23 7.051eV)08 0.2107943316089 50215eV)0 0.95880573046 3 34.830eV)0 9 0.842763925951 8.037eV7006 0.12804481337259 20.077eV)0 0.9594421229202 3.553eV)023 0.1006088E47254 20.077eV)00 0. -727E588072 - 0814eV)0 0.46694535792481 -7.706eV)057 0. - 0 6919le E-0814e 073 0.1288-726708798 = Ooptim)082 0.1037=< 2 36 36.937e-30330 0.1288-722 2 97 7.937e-50777di2ies:1697752E+01 ( 46.199eV)516 0.1294390E8)00663 9.951eV)0 0.139 ( 38.08713E+01 V)0 0.1360968E+01 ( 34.115eV.1356247)0 0 421 ( 34.342eV)0 0.1349421E58219 28.614eV)00 0.1018736E52507 38.6353V1V5 0.1286446E00 44 34.902eV)0863 0.2794745100 44 34.902eV)0863 0.2794745104360 28.614eV)056 0.1280448E+1109 270459e3016 0.8931106E29202 210357eV)0158 0.1020315E27799 36.077eV)07 0. -727E21832 28.302eV341 0.10f5136E21832 28.302eV341 0.10f5136E 5(1 21.945eV80 8 0.8073753E+5(1 21.945eV80 8 0.8073753E+19 ( 20721eV)07 -0.231886197600(2 34.830eV6 0.881651596987( 20.053eV)03 0.4621923969301 20.053eV)03 0.70677989693014 20.053eV)03 0.706779893 9 20.737eV51,2 0182 79893 95 20.737eV51,2 0182 798801 ( 7.937eV40 0.39640018048 2 11.411eVon9 0.396400180481( 7.534eVon9 0.9708327768 74 8.467eV)09 0.4669453768 74 8.467eV)09 0.4669453750 6( 11.411eV)04 0.4621923 (2479 34.788eV)066 0.972478740 (56 34.830eV)08 0.1286446 (92 19.706eV009 0.218193930 1162 34.830eV)09 0.9588057307(. 6.751eV)036 0.1280448196(142 34.830eV)0 63 0.2794745196(14 6.006eV)0063 0.27947451719056268eV)0 )0390 0.2794745217349 34.788e 519 0.10187362173495 34.788e 519 0.1018736871128 -0.534eV)09t 0.08055980353872 - 0814eV)02 0.12885980353860 - 0814eV)02 0.1288-722792715 = Ooptim34760 0.1288-722792711 = Ooptim34760 0.1288-72EE5357 7.534e-)06 0.1288-72226250 21.586e2Zo 7di2iesesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont(1ectmoesd80notemratc! 0 pseudopotmeninalis not518ctmoesd80notemratc! 0 pseudopotmeninalis not51 (20p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 0750 e E-03 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 085(1 .agrange Mult99E+02) 14899E+0or(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 188 7 .agrange Mult99E+02) 14899E+0or(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred - 10 stmepest des cen iteraor9525 .agrange Mult99E+02) 14899E+0or(afnte)= 0.142109E-13 ( -0420000E+02) 1489sa smaller timeforrp 0257> 0 o+Gram-Schmides:1697752E+01 ( 46.199eV)517 0.1294390E8)0151 7 .951eV)0 0.139 ( 38 8713E+01 V)0 0.1360968E+01 ( 34.115eV8543E+01)0 0 421 ( 34.342eV)0 0.1349421E5 439 320693e419 0.7461637E43693 28.593eV99E01 0.8088266E3E+00 8.094eVie808 0.1020315EE6 79 36.077eV)0 0.9662399E 425( 21.945e3)05 0.1047026E3E+52 270757eV547 0. -727E29416 29.459eV)02 0. -727E263 ( 36.008eV)03 0.9708327E24267 28.302eV348E5 0.9708327E20 5 34.902eV)0 0.1082604E07(.( 36.006e2901 0.4621923E+6217 270757eV)090 0.10.9108E00E97 270459eV703 0.1015404E+004( 340844eV)022 0.80737531 04 31 22.166eV)09 0.21079439 (2+02 34.830eV6 0.807375316(29( 1.271eV)01 0.23206679388 7.534e2)0 0.791769180 4 7.937eV40 0.7468809E+01 (7 19.706eV)0 0 0.31468518 212b 20.053eV)01 0.733458484359( 20.053eV209t 0.08055987018 ( 20.053eV)060 0.10.9108763 (5 20.053eVeV.1 0.1280448 350 94 8.467eV)0 0.46694537110 (1 24.788eV)03 0.9724787400 (2 19.706eV)091 0.12804483E+0470 8.837e1eV5 0.9035516323 3 2.274eV8.8 0. -727(E041( 6.751eV)0 0.791769129497+2 34.830eV)0 0.97083272E+0116268eV)0 )07 0.8540369E+77963268eV)0 )028 0.9708327210 ( .268eV)0 8E+01 (14351432074 8 20.077eV)06 4 0.1014199E760 5 20.077eV)0 0.29786091 (090 7.937eV)00 0.86623957E+0803 -6.777eV)01 -0.2318861 79456 - Ooptimis ( 0.4315-473124)3 = Ooptim34E5 0. - 0 43+52 7.413e 30 0.108257> 04( ( 7.413e Zo385di2ies:1697752E+01 ( 46.199eV)51 0.1294390E82.01E449.951eV)0 0.139)0 02301E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0 421 ( 34.342eV)0 0.1349421E45350 270459e39 0.1280448E+9555 34.902e3)09 0.8073753100 04 21.945e3718 2 0.9662399E 4665 320693eV)06 -0.1029159E3 9( 27.879eV)0897 0.2107943E+1142 38.635369568 -0.7920 41E2957 38.6353695261 0. -727E25900 36.008eV49259 0. -727E2543( 320693eV401 -0.2318861115617 38.635361.461 0. -727E06399 37.257eV)09 0.10.9108E06 36.008e2)09 0.95880571( 74 21.945eV)0 8 0.8073753E+1169 320693eV)0 0.4315287ult0294 8.467eV7s ( 0.4315287u 5( 22.166eV)085 0.9708327E4E+91 1.271eV)06+0 0.10.9108936 398 11.527eV54, 0.89311068789923 34.830eV30910 0.27947458025801 34.830eV30744 0.95944218582502 34.830eV37354 0.1288598034133 8.561eV206 0.10826048E3E+9 12.532eV)01 0.97083277 5022 22.6353600942 0.1567649 56577 11.411eV)05 0.73345847482o33 22.6353600361 0. -72744960( 11.411e1)0235 0.10203153343124 28.6353V9009 0.1295834+3 6919 28.6353V900 0.10.91083158463 7.051eV)059 0.8073753304 15 6.006eV)02 0.970832720 (29 34.788e )006 0.7919329E (90 20.077eV)096 0.101873621E309 3.553eV5.7 0.9724787 478 1.271e EE+01 ( se di2 751(4 11.411eV)028 -0.7920 41E(2007 19.706e 4013 0.9109430E Mu43 = Oopti 2056 0.10f557>473724 = 3> . 8975452 = 3> . 0 =< Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 88306 - 03 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 85439 - 03 ( -04 1998E+02) 89408error(afnte)= 0 . 0 =< Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 - 10 stmepest des cen iterao87543 - 03 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Try usd, sa smaller timeforrp 0257> 0 o+Gram-Schmidy bed, s - error( bf:eedformattcd_filename1f-14 )0 E7 0925 57 - 0s4 des cen itera14 ( /peforred - 10 stmepest des cen itera14 ( /peforred - 10 stmepest des cen itera14 ( /peforred - 10 stmepest des cen itera14 ( /peforred - 10 stmepest d bed, s - error( bf:eedformattcd_filename1f-14 3 747 3E+9508 o8 E-0s4 des cen itera14 ( /peforred - 10 stmepest des cen itera14 ( /peforred - 10 stmepest des cen itera14 ( /peforred - 10 stmepest des cen itera14 ( /peforred - 10 stmepest des cen itera14 ( /peforred - 10 stmepest des cen itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)521 0.1294390E82.2 804 .951eV)0 0.1392301E+012301E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0 421 ( 34.342eV)0 0.1349421E49675 36.008eV5372( 0.1286446E++371 28.614eV8019 0.1295834E++3717 28.614eV8019 0.1295834EE97512 28.614eV8002( 0.1286446E37076 12.902eV)0301 0.8088266E32 93 270459e301990 0.27947451287 2 38.635369502 0.8073753128E35 36.077eV)086 0.9708327E2352 28.302eV346+0 0.10.9108E2352 28.302eV346+0 0.10.9108E06074 36.008e2)086 0.8073753E+20035 1 0721eV)07 7 0.8073753E+20035 1 0721eV)07 7 0.8073753986288 20.053eV)083 0.37731119 74413 20.053eV)059 0.37731119 74412 20.053eV)059 0.37731119++386 7.534e2)0 0.1160647925 0 4 1.271eV)01 0.854036991670 36.937eV409 -0.102915991670 4 36.937eV409 -0.1029159E+0024 20.053eV2068 0.97083278265422 34.830eV)04 0.4621923 928Eb 1.271eV)057 0.3358204E662 3 20.053eVeV8 0.9724787E662 3 20.053eVeV8 0.9724787E5334+6 19.706eV2755 0. -727426E32 11.411e1)05 0.102031540859( 5.437eV)0110 0.2794745E4s164 6.006eV)03 0.4621923300250 11.411eV)0177 0.46219233002506 11.411eV)0177 0.46219233 0 o+Tr Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 106255 - agrange Mult98E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 illou i zont porin: 457 pat101456 - agrange Mult98E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)525 0.1294390E82.610160.859eV)0 0.8u 1731E+012301E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0 421 ( 34.342eV)0 0.1349421E50201 27.879e445802 0.8088266E4E8087 34.902eV805 0.7334584E++2 82 28.614eV8016( 0.1286446E38598 38.6353V)071 0.4698324E38597 28.614eV)071 0.4698324E3 74 270459e363,2 0182 798E2894( 36.008eV500 0.11606471264 3 36.008eV493 0.1020315E+64 3 36.008eV493 0.1020315E+332 270459e33755 0.1082604E07E07 320693eV97146 0.8053377E+578 23.572eV)0787 0.8073753E+3357 36.008e2)012 0.80737531+3357 36.008e2)012 0.8073753934+270 8.837eV5066 0.9588057936 611 11.411eV54, 0.8931106936 6+4 11.411eV54, 0.89311069087(3 1.271eV43728 0.314685188 0 6 19.706eV4008 0.128044888 0 2 20.053eV4008 0.128044880028 istase diV)07 0.2320667823 3 8.561eV204 0.1025972807049 20.053eV)096 0.95880577 80021 11.411eV1018 0.95880577 80021 11.411eV1018 0.95880577 2556 22.6353615 0.32525294 3 62 11.411e1)0512 -0.7920 413n76650 8.837e1eV82 -0.7920 413556489 28.6353V906 0.97083273556488 28.6353V906 0.9708327354842 3.553eV906 0. -7273236513 7.051eV)08 7 0. -7273236512 28.274eV8.8 7 0. -7272934+1 34.788e )00 0.1082604E574s1 11.411eV)028 0.314685175 4305 -6.777eV)004 0.314685175 428 -6.777eV)004 0.314685135(0883 -6.777eV5316( 0. --475175190 = Ooptim)040 0.3773-47 ( 8864 -6.777em2053 0.1288-72 ( 8866 -6.777em2053 0.1288-721 92821 11.411e-4080 0.es:1697752E+01 ( 46.199eV)526 0.1294390E82.695010.859eV)0 0.8u 5756E+012301E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0 421 ( 34.342eV)0 0.1349421E49675 36.008eV5372( 0.1286446E++371 28.614eV8019 0.1295834E++371 28.614eV8019 0.1295834EE97512 28.614eV8002( 0.1286446E37076 23.572eV)0301 0.8088266E32 93 210357eV)0990 0.27947451287 1 29.459eV)002 0.8073753128E35 36.077eV)086 0.9708327E2352 28.302eV346+0 0.10.9108E2352 28.302eV346+0 0.10.9108E06074 36.008e2)086 0.8073753E+20035 1 0721eV)07 7 0.8073753E+20034 1 0721eV)07 7 0.80737539862882 20.053eV)083 0.37731119 74413 20.053eV)059 0.37731119 74412 20.053eV)059 0.37731119++3868 11.527eV54 0.1160647925 0 20.053eV501 0.85403699167071 7.937eV409 -0.102915991670 36.937eV409 -0.1029159E+00238 20.053eV2068 0.97083278265431 22.166eV)04 0.4621923 928Eb 22.635361557 0.3358204E662 36 19.706eV278 0.9724787E662 3 20.053eVeV8 0.9724787E5334+ 11.411eV)055 0. -727426E30 5.888e1)05 0.1020315408599 5.437eV)0110 0.2794745E4s1641 28.274eV)03 0.4621923300250 11.411eV)0177 0.46219233002500 11.411eV)0177 0.46219233 897547 = 3> . 0 o+Gram-Schmidd bed, s - error( bf:eedformattcd_filename1f-14 11E44932173152277 = 0568E+01 ( des cen itera14 ( /peforred - 10 stmepest des cen itera14 ( /peforred - 10 stmepest des cen itera14 ( /peforred - 10 stmepest des cen itera14 ( /peforred - 10 stmepest des cen itera14 ( /peforred - 10 stmepest des cen itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)529 0.1294390E83.7 2 9eV)V)0 0.139)0 0i507E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0 421 ( 34.342eV)0 0.1349421E44277( 28.614eV9 0.9594421E+9008 38.6353V)082 0.7067798136577 36.077eV)0 6 0.8073753E324 3 36.008eV6002( 0.1286446E32 (9 36.008eV6002( 0.1286446E2951( 220459e353243 0.7502527E+6 (5 1.008eV)048E 0.8073753E+6 (49 1.008eV)048E 0.8073753E+5 8 1.008eV)008 0.12804481E28865 34.902eV 0 0.1082604E0 0 2 28.471eV)084 0.80737531+36027 34.902e2)01 0.4621923E+20 (3 220721eV)077 0.8073753E+20 (3 220721eV)077 0.8073753E+Mul 21.945eV)07 0.23206679672563 20.053eV)0310 0.2794745951 76 7.534e2)088 0.1286446951 768 7.534e2)088 0.1286446874 31istase diV)07 0.23206678 2 82 34.830eV37491 0.23206678 2 81 34.830eV37491 0.232066782l 91 22.166eV)05 0.88265778E+ 3 7.937eV)01 1 0.88265778E+ 3 6 7.937eV)01 1 0.88265778 (653 20.737eV108 0.95880577540198 8.467eV)05 0.3012477E+E4540 8.837e12.01 0.10.9108341 6 11.411eV)0299 0.10.9108341 6 11.411eV)0299 0.10.91083382428 28.6353V9020 0.232066730351( 34.830eV)0 0.88165150 11469 6.006eV703 0.97083272 7( 96 7.937eV)01 0.23206672 7( 96 7.937eV)01 0.23206671836E9 34.788e 40 9 0.1295834E836E9 34.788e 40 9 0.1295834E605664 11.411e 4. 9 0.12804481E2388 19.706e )00 0.3773-473494937 -6.777em 09 0.2107-21E 439 8.037e-)0113 0.2107-21E 439 8.037e-)0113 0.2107-2120(929 6.006e-5054 01es:1697752E+01 ( 46.199eV)530 0.1294390E83.81E859.951eV)0 0.139)763E+01i507E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0 421 ( 34.342eV)0 0.1349421E4E97 2 28.614eV)017 0.8088266E39291 36.077eV)09 0 0.10.9108E3b87( 36.840eV705 0.3012477E33600 320693e3)03 5 0.3012477E33600 320693e3)03 5 0.3012477E+ 3 5 2.614eV5419E 0.8073753E+64571 1.008eV)041E 0.8073753E+64571 1.008eV)041E 0.8073753E+629 38.6353640 0.37734481E51 1 1.008eV10 46 0.8053377E+52285 1 0721eV)0 0 0.10.9108E02955 270757eV)00 0. -727E02209 36.840eV)081 0.10f5136E E 493 220721eV)0524 0.10f5136E E 493 220721eV)0524 0.10f513696 52 20.053eV)013 0.9109430E6 52 20.053eV)013 0.9109430E588302 20.053eV)0091 0.232066787+3711 34.830eV376 0.232066787+3711 34.830eV376 0.232066786597+ 7.534e23V56 0.23206678292498 20.053eV2056 0.80737538 (52(7 19.706eV)083 0.37731118 (263 1.271e21V8 1 0.39640018 (26 7.534e21V8 1 0.3964001756231 20.053eVeV57 0.80882664E9307 7.937eV)09 5 0.30124773432196 11.411eV)03 0.12008913432195 11.411eV)03 0.120089134007 11.411eV)0257 0.46219233032149 28.6353V90067 0.297860925( 169 20.077eV)09 0 0.279474525( 169 20.077eV)09 0 0.279474523lt9 4 28.6353V60 0.43152871933513 20.053e 95261 0. -727E55 966 11.411e 4.22 -0.8320860E55 965 11.411e 4.22 -0.83208608 Mul31 -6.777eV)029 0.2107-213476790 = Ooptim5314 0. --47E119E7 8.561e-)004 0.3146-47E119E7 8.561e-)004 0.3146-47201(71 28.937e-5047 0.es:1697752E+01 ( 46.199eV)531 0.1294390E83.897389.951eV)0 0.1398713E+01 3E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0 421 ( 34.342eV)0 0.1349421E4E096 36.840eV)09 0 0.279474514E(1(7 34.902eV80 50 0.10.9108E3o915 36.006eV8. 0.1567649EE612b5 34.902eV)0042 0.1567649EE612b3 34.902eV)0042 0.1567649E2 ( ( 28.614eV5418 -0.7920 41E28983 210357eV)00 0.1082604E2bi448 36.077eV)03 0.10f5136E262448 36.077eV)03 0.10f5136E19 ( 36.077eV20 0.2107943E 5271 270757eV)064 0. -727E05077 340220eV)059 0.10.9108E00E78 21.945eV)03+0 0.10.9108E00E78 21.945eV)03+0 0.10.9108984574 22.166eV)07 0.46219239683 4 34.788eV)03 0.97247879683 4 34.788eV)03 0.97247879370490 8.837eV50,90 0.279474580 6 b 34.830eV3093 0.102031580 6 b 34.830eV3093 0.10203158493513 20.053eV)0112 -0.7920 418281 72 34.830eV)053 0.1020315803 7 1.271e21V85 0.970832778598(7 19.706eV)03 0.733458478598(6 19.706eV)03 0.733458476259 1.271eV007 0.210794343 0380 8.837e1107 0.2320667369987 19.706eV000 0.37731113 77234 28.6353V9046 0.12804483 77233 28.6353V9046 0.12804483 578 4 28.6353V904 0.46694532 ( 83 8.037eV709 0.80737532 ( 83 8.037eV709 0.8073753243584 2.458eV6.628 -0.7920 41E97 7 .268eV)0 38 0.8073753E1405509E-13 ( )01 0.1037515E140549 28.6353V)01 0.10375155028756 -7.706eV)0 0.3773-47372995 = Ooptim)001 0.4315-471 63( 36.937e-)0847 0.4315-471 63(6 36.937e-)0847 0.4315-47192924 7.534e-502 0.es:1697752E+01 ( 46.199eV)532 0.1294390E83.982920.951eV)0 0.1392301E+01 1E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0 421 ( 34.342eV)0 0.1349421E457547 28.614eV)0662 0.8088266E4E8087 34.902eV805 0.7334584E++2 84 34.902eV8016( 0.1286446E3859( 28.614eV)071 0.4698324E38597 28.614eV)071 0.4698324E3 743 34.902eV61,2 0182 798E2894( 29.459eV)00 0.11606471264 3 36.008eV493 0.1020315E+64 3 36.008eV493 0.1020315E+332 270459e33755 0.1082604E07E07 320693eV97146 0.8053377E+578 36.008e2)0787 0.8073753E+3357 36.008e2)012 0.80737531+3357 36.008e2)012 0.8073753934+261 11.411eV5466 0.9588057936 6+4 11.411eV54, 0.8931106936 6+4 11.411eV54, 0.89311069087(3 1.271eV43728 0.314685188 0 20.053eV4008 0.128044888 0 4 20.053eV4008 0.128044880028 19.706eVon7 0.2320667823 34 19.706eVon4 0.10259728070491 11.411eV1096 0.95880577 80019 11.411eV1018 0.95880577 8371 28.937eV1018 0.95880577 25561 11.411eV10 0.32525294 3 626 36.937e1)0512 -0.7920 413n7664 2.264eV3782 -0.7920 413556489 28.6353V906 0.97083273556489 28.6353V906 0.97083273548422 7.937eV)06 0. -7273236511 28.274eV8.8 7 0. -7273236510 28.274eV8.8 7 0. -7272934+2 6.006eV)00 0.1082604E574s1 11.411eV)028 0.314685175 4317 -6.777eV)004 0.314685175 4310 -6.777eV)004 0.314685135(0866 -6.777e 5316( 0. --475175259 = Ooptim)040 0.3773-47 ( 8909 -6.777em2053 0.1288-72 ( 8911 -6.777em2053 0.1288-721 9282 7.413e 4080 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont(3rillou i76notemratc! 0 pseudopotmeninalis not534illou i76notemratc! 0 pseudopotmeninalis not53 536p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 7E+032 -603 ( -04 1998E+02) 89408error(afnte)= 0 . 0 =< Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 7699 8 .03 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 837811 -603 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred - 10 stmepest des cen iterao89167 = 03 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)533 0.1294390E8400 4s1.951eV)0 0.139 1E+01 1E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0 421 ( 34.342eV)0 0.1349421E493184 34.902e4u 172 0.8088266E40354 36.840eV)01 3 0.8088266E40354 36.840eV)01 3 0.8088266E40354 36.840eV)01 3 0.8088266E39448 23.572eV)0946 0.8053377E394485 23.572eV)0946 0.8053377E29342 270757eV5422 -0.8320860EE+775 36.008eV)04 8 -0.8320860EE+775 36.008eV)04 8 -0.8320860EE+775 36.008eV)04 8 -0.8320860E081 5 37.257eV974 0 0.2794745106551 270757eV)09 0 0.10.9108E06551 270757eV)09 0 0.10.9108E06551 270757eV)09 0 0.10.91089+36071 7.937eV40 0.11606479+36070 7.937eV40 0.11606479+36070 7.937eV40 0.116064780 50 e 34.830eV30933 0.116064780 50 8 34.830eV30933 0.116064780 50 8 34.830eV30933 0.1160647836002 19.706eVon7 0.97927748161346 1.271eV20 8 0.31468518161345 1.271eV20 8 0.31468517 823 7.413eV)03t 0.08055987 8232 7.413eV)03t 0.08055987 8231 7.413eV)03t 0.08055984102163 20.053eV)0163 0.27947454102163 20.053eV)0163 0.2794745E6 7910 28.274eV9.981 0.2794745E6 7910 28.274eV9.981 0.2794745E6 7910 28.274eV9.981 0.2794745E41004 6.006eV)0279 0.2794745E41004 6.006eV)0279 0.2794745E410039 28.6353V90279 0.2794745120178 20.053e 302 0.97083274207448 - 0814eV)014 0.31468514207439 -6.777eV)014 0.31468514207425 -6.777eV)014 0.3146 07888611 -6.777em20147 0.4315-477888632 -6.777em20147 0.4315-477888635 -6.777em20147 0.4315-4716+42 20.053e-4036 0.es:1697752E+01 ( 46.199eV)534 0.1294390E840153981.951eV)0 0.1396543E+01 1E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0 421 ( 34.342eV)0 0.1349421E49258 23.572e4u 1 0. -727E472 ( 8.094e4u 0 0.80737531 0 (8 210357eV9 ,90 0.279474514E(367 34.902eV80 0.9594421E+9080 270459e373846 0.8053377E385754 28.614eV)070( 0.1286446E29881 220459e353343 0.7502527E+9095 37.257eV)012 0182 798E27071 320693eV405 0.9708327E270715 320693eV405 0.9708327E08519 37.257eV97 0.4315287108519 37.257eV97 0.4315287108E449 37.257eV9742 0.1082604E07425 36.008eV97272 0.808826689824 ( 7.937eV404 -0.240312489824 0 7.937eV404 -0.240312486ul 1 34.830eV30602 0.80882668 070 7.937eV322 2 0.10203158479736 12.532eV3 0 0.80737538479735 12.532eV3 0 0.80737538462( e 34.830eV30028 0.3146851831504 20.053eV206 0.9708327808272 7.413eV)09 0 0.10.910880 357 36.271e21V8 0.733458480 3578 36.271e21V8 0.73345847974910 28.274eV107 0.9588057++37247E 5.888e1eV98 0. -727395635 2.264eV3776 0.706779838 71 19.706e100 0.95944213 9220 19.706e100 10 0.2794745E7501b 20.053e1eV 0.903551637501b4 20.053e1eV 0.9035516347 834 28.6353V90464 0.9035516347 834 28.6353V90464 0.90355168808515 -6.777eV)039 0.12958346E3E+77 - 0814eV)06 0.37731112017358 - 0814eV)0557 0.37731112017348 - 0814eV)0557 0.3773-726686056 = Ooptim)0819 0.3773-726686061 = Ooptim)0819 0.3773-721089396 36.937e-)096 0.1018-21E+6027 19.706e-3.7 1 0.es:1697752E+01 ( 46.199eV)535 0.1294390E840239519.859eV)0 0.8u 9388E+01 1E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0 421 ( 34.342eV)0 0.1349421E492585 320693e4u 1 0. -727E40 (8 210357eV9 ,90 0.279474514E(367 34.902eV80 0.9594421E4E(366 34.902eV80 0.9594421E+9080 270459e373846 0.8053377E385754 28.614eV)070( 0.1286446E29881 220459e353343 0.7502527E+90955E37.257eV)012 0182 798E270717 34.902eV405 0.9708327E27071 320693eV405 0.9708327E08519 37.257eV97 0.4315287108519 37.257eV97 0.4315287108E449 37.257eV9742 0.1082604E07425 36.008eV97272 0.808826689824 2 20.053eV404 -0.240312489824 ( 7.937eV404 -0.240312486ul 1 34.830eV30602 0.80882668 070 7.937eV322 2 0.10203158479736 12.532eV3 0 0.80737538479736 12.532eV3 0 0.80737538462( 8 34.830eV30028 0.3146851831504 8.561eV206 0.97083278082724 11.411eV109 0 0.10.910880 357 36.271e21V8 0.733458480 357 36.271e21V8 0.73345847974910 28.274eV107 0.9588057++3724 19.706e10098 0. -72739563 0 8.837eV3776 0.706779838 7190 8.837eV37 0.95944213 9220 19.706e100 10 0.2794745E7501b6E20.053e1eV 0.903551637501b6E20.053e1eV 0.9035516347 835 11.411eV)0464 0.9035516347 834 28.6353V90464 0.90355168808511 -6.777eV)039 0.12958346E3E+82 - 0814eV)06 0.37731112017372 - 0814eV)0557 0.37731112017361 = OoptiV)0557 0.3773-726686047 = Ooptim)0819 0.3773-726686052 = Ooptim)0819 0.3773-721089394 28.6353-)096 0.1018-21E+6027 8.561e-)07 1 0.es:1697752E+01 ( 46.199eV)536 0.1294390E840325043.859eV)0 0.8u 1731E+01 1E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0 421 ( 34.342eV)0 0.1349421E493184 34.902e4u 172 0.8088266E40354 36.840eV)01 3 0.8088266E40354 36.840eV)01 3 0.8088266E40354 36.840eV)01 3 0.8088266E39448 23.572eV)0946 0.8053377E394485 23.572eV)0946 0.8053377E29342 270757eV5422 -0.8053377E2+7759 1.008eV)04 8 -0.8320860EE+775 36.008eV)04 8 -0.8320860EE+775 36.008eV)04 8 -0.8320860E081 5 36.008eV974 0 0.27947451065513 220721eV)09 0 0.10.9108E06551 270757eV)09 0 0.10.9108E06551 270757eV)09 0 0.10.91089+36071 7.937eV40 0.11606479+36013 20.053eV40 0.11606479+36013 20.053eV40 0.116064780 5112 34.830eV37933 0.116064780 5112 34.830eV37933 0.116064780 50 7.937eV30933 0.1160647835ult99E+.706eVon7 0.97927748161371 22.166eV)0 8 0.31468518161346 1.271eV20 8 0.31468517 8238 36.271e21V3t 0.08055987 8238 36.271e21V3t 0.08055987 8231 7.413eV)03t 0.08055984102164 20.053e1)0163 0.27947454102163 20.053eV)0163 0.2794745E6 7910 28.274eV9.981 0.2794745E6 7910 28.274eV9.981 0.2794745E6 7909 28.274eV9.981 0.2794745E41004 6.006eV)0279 0.2794745E41004 6.006eV)0279 0.2794745E410039 28.6353V90279 0.2794745120178 20.053e 302 0.97083274207456 -7.706eV)014 0.31468514207453 -7.706eV)014 0.31468514207447 -6.777eV)014 0.3146 07888634 -6.777em20147 0.4315-477888635 -6.777em20147 0.4315-477888637 -6.777em20147 0.4315-4716+42 8.561e-4036 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont(3ectmoesd80notemratc! 0 pseudopotmeninalis not538ctmoesd80notemratc! 0 pseudopotmeninalis not53 (40p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 987 7 .03 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 987544 .03 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 10747 = agrange Mult98E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 illou i zont porin: 457 pat19786 .agrange Mult99E+02) 14899E+0or(afnte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)537 0.1294390E8404E+573.859eV)0 0.8u 5756E+01 1E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0 421 ( 34.342eV)0 0.1349421E457548 210357eV9 662 0.8088266E4E8087 34.902eV805 0.7334584E++2 7 28.614eV8016( 0.1286446E385983 34.902eV)071 0.4698324E38597 28.614eV)071 0.4698324E3 743 34.902eV61,2 0182 798E2894( 36.008eV500 8 -0.8320860EE+4 3 36.008eV493 0.1020315E+64 3 36.008eV493 0.1020315E+332 270459e33755 0.1082604E07E07 320693eV97146 0.8053377E+578 36.008e2)0787 0.8073753E+3357 36.008e2)012 0.80737531+3357 36.008e2)012 0.8073753934+26 20.053eV5066 0.9588057936 6+ 20.053eV50, 0.8931106936 6+4 11.411eV54, 0.89311069087(3 1.271eV43728 0.314685188 0 4 20.053eV4008 0.128044888 0 4 20.053eV4008 0.128044880028099E+.706eVon7 0.2320667823 62 34.830eV)04 0.1025972807049 7.413eV)096 0.95880577 80020 28.274eV1018 0.95880577 80020 28.274eV1018 0.95880577 25561 11.411eV10 0.32525294 3 626 36.937e1)0512 -0.7920 413n76650 8.837e1eV82 -0.7920 413556479 28.6353V906 0.97083273556479 28.6353V906 0.9708327354842 3.553eV906 0. -7273236523 7.051eV)08 7 0. -7273236522 28.274eV8.8 7 0. -7272934+2 6.006eV)00 0.1082604E574s1 11.411eV)028 0.314685175 431 -6.777eV)004 0.314685175 4306 -6.777eV)004 0.314685135(0892 - 0814eV)016( 0. --475175253E= Ooptim)040 0.3773-47 ( 8876 -6.777em2053 0.1288-72 ( 8878 -6.777em2053 0.1288-721 92822 28.274e-4080 0.es:1697752E+01 ( 46.199eV)538 0.1294390E840496 00.859eV)0 0.8u ( 38.0 1E+01 V)0 0.1360968E+01 ( 34.115eV.1356247)0 0 421 ( 34.342eV)0 0.1349421E4E0962 28.614eV809 0 0.279474514E(1(7 34.902eV80 50 0.10.9108E3o915 36.006eV8. 0.1567649EE612b3 34.902eV)0042 0.1567649EE612b3 34.902eV)0042 0.1567649E2 ( ( 37.257eV)018 -0.7920 41E28983 270459e3010 0.1082604E2bi448 36.077eV)03 0.10f5136E262448 36.077eV)03 0.10f5136E19 ( 36.077eV20 0.2107943E 5271 270757eV)064 0. -727E050773 220721eV)059 0.10.9108E00E78 21.945eV)03+0 0.10.9108E00E78 21.945eV)03+0 0.10.9108984574 22.166eV)07 0.46219239683 4 34.788eV)03 0.97247879683 4 34.788eV)03 0.97247879370490 8.837eV50,90 0.279474580 6 b5 12.532eV3 93 0.102031580 6 b 34.830eV3093 0.10203158493512 34.830eV37112 -0.7920 418281 72 34.830eV)053 0.1020315803 7 1.271e21V85 0.970832778598(7 19.706eV)03 0.733458478598(7 19.706eV)03 0.733458476259 1.271eV007 0.210794343 0380 8.837e1107 0.23206673699874 20.053e1eV0 0.37731113 77234 28.6353V9046 0.12804483 77234 28.6353V9046 0.12804483 578 4 28.6353V904 0.46694532 ( 83 8.037eV709 0.80737532 ( 834 8.037eV709 0.8073753243584 2.458eV6.628 -0.7920 41E97 7 6 11.411e 38 0.8073753E1405509E-13 ( )01 0.1037515E140549 28.6353V)01 0.10375155028766 -7.706eV)0 0.3773-473729962 = Ooptim)001 0.4315-471 63( 36.937e-)0847 0.4315-471 63( 36.937e-)0847 0.4315-47192924 7.534e-502 0.es:1697752E+01 ( 46.199eV)539 0.1294390E84058163(.859eV)0 0.8u ( 38 1E+01 V)0 0.1360968E+01 ( 34.115eV8543E+01)0 0 421 ( 34.342eV)0 0.1349421E4E97 3 34.902eV)017 0.8088266E39291 36.077eV)09 0 0.10.9108E3b87( 36.840eV705 0.3012477E33600 320693e3)03 5 0.3012477E33600 320693e3)03 5 0.3012477E+ 3 5 2.614eV5419E 0.8073753E+64571 1.008eV)041E 0.8073753E+64571 1.008eV)041E 0.8073753E+629 38.6353640 0.37734481E51 1 36.077eV10 46 0.8053377E+52285 1 0721eV)0 0 0.10.9108E02955 270757eV)00 0. -727E02209 270757eV)081 0.10f5136E E 493 220721eV)0524 0.10f5136E E 493 220721eV)0524 0.10f513696 52 1 11.411eV)013 0.9109430E6 52 1 11.411eV)013 0.9109430E588302 20.053eV)0091 0.232066787+3718 34.830eV306 0.232066787+3718 34.830eV306 0.232066786597+8 34.830eV3056 0.2320667829250 21.830eV)056 0.80737538 (52(7 19.706eV)083 0.37731118 (2631 19.706eV)0831 0.39640018 (2631 19.706eV)0831 0.39640017562316 19.706eV2757 0.80882664E9307 7.937eV)09 5 0.30124773432195 11.411eV)03 0.12008913432195 11.411eV)03 0.120089134007 11.411eV)0257 0.46219233032151 28.274eV90067 0.297860925( 169 20.077eV)09 0 0.279474525( 168 20.077eV)09 0 0.279474523lt9 5 20.077eV)0 0.4315287193351 2.458eV95261 0. -727E55 97 1.271e 4.22 -0.8320860E55 969 1.271e 4.22 -0.83208608 Mul12 - 0814eV)029 0.2107-213476741 - 0814em5314 0. --47E119E7 8.037e-)004 0.3146-47E119E7 8.037e-)004 0.3146-47201(71 7.937e-5047 0.es:1697752E+01 ( 46.199eV)540 0.1294390E857E+E 7.859eV)0 0.8u )0 06543E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E45101 27.879eV9 , 0.23206671+E4547 34.902eV80 0.4621923E337071 70693e3)03 0.23206671326542 70693e3)009 0.1295834E29 60 37.257eV)014 0.1295834E29 05 270459e3011 -0.23188611281583 34.902eV4080 0.1018736E+6250 11.077eV)03 5 0.3012477E+1427 320693e330042 0.1567649E15lt9 36.077eV1056 0.8073753E+3760 270757eV)023 0.8073753E+359 36.008e2)019 0.43152871026505 1 0721eV)0933 0.1160647ot0675 270757eV)039 0.8073753997 0 3 20.053eV771+E 0.807375397 534E20.737eV6.633 0.1160647968394 34.788eV)03 0.46219239268890 8.837eV502 0.32525299153760 20.053eV40900 0.2794745802E 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 08342 .agrange Mult99E+02) 14899E+0or(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 16240 = agrange Mult99E+02) 14899E+0or(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat819348 .03 ( -04 1998E+02) 89408error(afnte)= 0 . 0 =< 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)541 0.1294390E85752(73 9eV)V)0 0.139)763E+016543E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E448937 28.614eV)042 0.1082604E41666 36.006eV8.55 0.9594421E+50+2 60693e3)073 0.1020315E33923 36.008eV604 -0.2403124130478 2.614eV54505 0.3012477E+ 091 29.459eV)01 8 0.102031512b89 36.008eV408 0.7502527E+72732 28.008eV406 0.1047026E21607 70693e3300 0 0.10.9108E16959 270757eV10826 0.8053377E+58975 36.008e2)08 0. -727E03071 28.614eV)004 0.1295834E01834 270459eV)071E 0.8073753E007865 34.902eV)0 2 0.7067798994 223 20.053eV77 0.15676499937911 28.274eV77 -0.2403124952 2 20.053eV5392 0.9109430E174692 20.053eV4096 0.70677989044944 20.053eV4061 -0.2403124864 2b 34.830eV305 -0.23188618493076 12.532eV3 1 0.10259728345678 11.527eV20 0. -727E 1607 37.561eV20263 0.2794745810497 36.271e2200 0.80737538 73 3 20.737eV109 0.882657778 8878 20.737eV102 0.97927744179402 20.053eV173 0.12885983842950 8.837e1eV457 0.4621923349967 11.411eV)052 -0.83208603496862 34.830eV)05 0. -7273052(65 11.411e )030 0.10060882790346 1.271eV705 3 0.2794745232( (6268eV)0 V)032 -0.7920 4121 478 20.737e 50746 0.805337720820+ 20.053e 50665 0.3012477E79845 20.077eV)089 0.1018736E+7056 22.6353V)04 7 0.8073753E+277 8.561eV24797 0.2107-216294581 = Ooptim)0713 0.2107-218926017 -6.777em20,2 0182 -21E46503 8.561e-)0987 0.4315-47176 b 6.006e-4479 0.es:1697752E+01 ( 46.199eV)542 0.1294390E857612268 9eV)V)0 0.1398713E+016543E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E4571(9 36.008eV906 E 0.8073753E422724 11.006eV8.71 0.4698324E382865 34.902eV)06 0.4315287136913 36.840eV702 6utnpu629472E33234 36.008eV602 5 0.3012477E30497 220459e3535 0. -727128750 270459e30103 0.8073753E27900 11.077eV)08 0 0.10.9108E22521 70693e3303 0.12008911 965( 36.840eV)056 0.43152871072925 34.902eV9 96 0.4315287104965 270757eV)0563 0.1160647ot4245 36.008e2)0367 0.8073753E+2164 270757eV)080E 0.80737539734384 34.788eV)04 0.116064797E+350 34.788eV)042 -0.832086092636 20.053eV50 8 0.31468518954 12 20.053eV40 0.95944218807 e 34.830eV309 0 0.10.91088545015 12.532eV3 2 0.46219238524302 20.053eV3 96 0.43152878366546 1.271eV20767 0.8073753815461 19.706eVon19 0.43152878 0899 7.413eV)090 0.10.91080 6 115 12.532eV)06 0.11606477863345 1.271eV1039 0.12958344 47742 20.053eV17287 0.8073753384165 2.264eV37 50 0.10.9108355 446 1.271eV9066 0.95880573545(8 6.006eV)064 0.3773111E4s1468 20.077eV)03 0.46219233198868 11.527eV8.705 0.30124772772285 1 .271eV705 4 0.10141992600257 1 .271eV700 0. -727165535 2.264eV)05 0 0.10.9108E3b41(6268eV)0 V307 0 0.2794745848631 -6.777eV)0300 0.2794745 2b2632 -6.777eV)068 0.3773-475888853E= Ooptim)060( 0. --478288831 -6.777em202 6utnpu629-21E+86937 1.271e-3077 0.1018-21E6828b 1.271e-4050 0.es:1697752E+01 ( 46.199eV)543 0.1294390E85769779 9eV)V)0 0.1392301E+016543E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E467049 36.008eV9092E 0.8073753E432791 11.006eV8.980 0.279474514E(8(9 36.008eV8.4 0.1567649EE9901 36.006eV8. 6( 0.1286446E364007 36.840eV70110 0.10.9108E3449(9 36.008eV605 0.1082604E29109 37.257eV)01 0.1047026E28310 38.635364091 0.4698324E24456 36.006eV3486 0.1295834E23350 210357eV30566 0.4315287108064 37.257eV97406 0.43152871070853E320693eV9714 0.43152871065( 38.6353V97005 0.3012477E05062 28.614eV)0 0.1160647935867 20.053eV50,6 0.70677989356 32 20.053eV50,6 0.1025972894996e 34.830eV)03 0.232066786+8235 12.532eV3 6 0.11606478589268 34.830eV303 0.12885988578316 19.706eV33343 0.75025278475566 12.532eV3 063 0.2794745837174 20.053eV20781 0.39640018 8568 6.006e2200 0.7502527E0281 7 1.271eV10846 0.80533777946346 1.271eV)062 0.10.91080 E3042 7.413eV)05 0.10470264093247E 5.888e111E+8 0.80737533830082 34.830eV37 0.325252937 890 11.411e1eV 0.85403693 3295 3.553eV9088 0. -72736277 6.006eV)0802 0.80882663551355 11.411eV)0664 0.90355163179749 11.527eV8.653 0.116064730 4167 11.527eV8.36 0.4698324E248599268eV)0 V3039 0.37731119 12744 - 0814eV)0 43 0.75025274707 8 - 0814eV)02 0.23206673074429 - 0814eV)0837 0.4315-47569 493 = Ooptim1054 0182 -217384210 -6.777e-200 0182 -21E259 32 1.271e-3042 0.108257>1549711 34.830e-40217di2ies:1697752E+01 ( 46.199eV)544 0.1294390E8577E+030.951eV)0 0.139 1E+016543E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E4729 36.008e4u 08E 0.8073753E45004 27.879eV9 ,5 0.1082604E41336 28.614eV80 0.9594421E4E(36 28.614eV80 0.9594421E+90803 34.902eV)0846 0.8053377E385754 28.614eV)070( 0.1286446E29881 220459e353343 0.7502527E+9095 37.257eV)012 0182 798E270715 320693eV405 0.9708327E270715 320693eV405 0.9708327E08519 37.257eV97 0.4315287108519 37.257eV97 0.4315287108E449 37.257eV9742 0.1082604E07425 36.008eV97272 0.808826689824 0 7.937eV404 -0.240312489824 0 7.937eV404 -0.240312486ul 1 34.830eV30602 0.80882668 071 11.411eV)0 2 0.10203158479736 12.532eV3 0 0.80737538479735 12.532eV3 0 0.80737538462( e 34.830eV30028 0.3146851831504 8.561eV206 0.9708327808272 7.413eV)09 0 0.10.910880 3578 36.271e21V8 0.733458480 3578 36.271e21V8 0.73345847974911 19.706eV)07 0.9588057++37246E20.053e1eV98 0. -72739563 0 8.837eV3776 0.706779838 718 2.264eV37 0.95944213 9220 19.706e100 10 0.2794745E7501b 20.053e1eV 0.903551637501b 20.053e1eV 0.9035516347 833 28.6353V90464 0.9035516347 833 28.6353V90464 0.90355168808515 -6.777eV)039 0.12958346E3E+68 - 0814eV)06 0.37731112017362 - 0814eV)0557 0.37731112017358 - 0814eV)0557 0.3773-726686062 = Ooptim)0819 0.3773-726686064 = Ooptim)0819 0.3773-721089396 36.937e-)096 0.1018-21E+6027 19.706e-3.7 1 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont(4 546 54ectmoesd80notemratc! 0 pseudopotmeninalis not548p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 852511 -603 ( -04 1998E+02) 89408error(afnte)= 0 . 0 =< Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 87115 = 03 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 89(97 = 03 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred - 10 stmepest des cen iterao89195 = 03 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)545 0.1294390E8578688 0.951eV)0 0.1396543E+016543E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E448654 28.614eV9742 0.9594421E423773 220721eV8.743 0.7502527E41 34 11.006eV8.562 0.8088266E4E4548 210357eV80 0.4621923E410109 36.008eV8.371 0.4621923E410109 36.008eV8.371 0.4621923E30567 270459e30152( 0.1286446E29786 270459e301317 0.1286446E297863 270459e301317 0.1286446E29237 2.614eV54167 0.8073753E+9098 38.6353V97687 0.8073753E+87814 38.6353V97601 0.8073753E+87814 38.6353V97601 0.8073753E+8765 38.6353V9759 0.12958348712388 34.830eV307 8 0.314685186615509E-13 ( V30569 0.314685186615489E-13 ( V30569 0.314685184 8968 34.830eV30 0.156764984181b 20.053eV2090 0.1006088832806 8.561eV20662 0.10060888328049 8.561eV20662 0.100608882241 8 11.527eV20379 0.2794745819856 8.561eV203 0. -727E 3490 6.006e22013 0.10203158 34889 6.006e22013 0.10203158096728 11.527eV20072 0.8088266403572 11.411e1eV982 -0.7920 413n1232 19.706e10064 0. -7273n12326 19.706e10064 0. -727388 23 2.264eV375 0.80737533878841 2.264eV375 5 0.30124773740658 28.6353177E79 0.30124773740657 28.6353177E79 0.301247736449 4 28.6353V90 0.8088266565433432 0814eV)05 0 0.279474532( 900 - 0814eV)0870 0.279474532( 856 - 0814eV)0870 0.27947451536 3 - 0814eV)0 0.3012-21719 65 = Ooptim)0957 0.3773-7289(7193 -6.777em20,2 0182 -2189(7243 -6.777em20,2 0182 -211E4247 19.706e-)010 0.es:1697752E+01 ( 46.199eV)546 0.1294390E85795 3n1.951eV)0 0.1399388E+016543E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E448654 28.614eV9742 0.9594421E423773 220721eV8.743 0.7502527E41 3 36.006eV8.563 0.7502527E414548 210357eV80 0.4621923E410109 36.008eV8.371 0.4621923E410109 36.008eV8.371 0.4621923E305675E37.257eV)052( 0.1286446E29786 270459e301317 0.1286446E29786 270459e301317 0.1286446E29237 2.614eV54167 0.8073753E+9098 38.6353V97687 0.8073753E+87814 38.6353V97601 0.8073753E+87814 38.6353V97601 0.8073753E+8765 38.6353V9759 0.12958348712388 34.830eV307 8 0.31468518661551 11.411eV)0569 0.31468518661551 11.411eV)0569 0.314685184 8970 7.937eV32 0.156764984181b 20.053eV2090 0.1006088832806 6.006e220662 0.1006088832806 6.006e220662 0.10060888224214 19.706eVon379 0.2794745819852 37.561eV203 0. -727E 348 7.937eV)013 0.10203158 34885 7.937eV)013 0.10203158096728 11.527eV20072 0.80882664035731 2.264eV37982 -0.7920 413n12327 28.635317764 0. -7273n12327 28.635317764 0. -727388 23 20.053e1eV5 0.8073753387884 19.706eV005 5 0.30124773740656 19.706e100E79 0.30124773740656 19.706e100E79 0.301247736449 3 28.6353V90 0.8088266565433732 0814eV)05 0 0.279474532( 908 - 0814eV)0870 0.279474532( 898 - 0814eV)0870 0.27947451536 23 - 0814eV)0 0.3012-21719 69 = Ooptim)0957 0.3773-7289(7258 -6.777em20,2 0182 -2189(7262 -6.777em20,2 0182 -211E4247 8.037e-)010 0.es:1697752E+01 ( 46.199eV)547 0.1294390E860079929.859eV)0 0.8u 1731E+016543E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E47294 36.008e4u 08E 0.8073753E4729 36.008e4u 08E 0.8073753E41336 28.614eV80 0.9594421E4E(364 28.614eV80 0.9594421E+90803 34.902eV)0846 0.8053377E38575 36.077eV)070( 0.1286446E29881 220459e353343 0.7502527E+9095 37.257eV)012 0182 798E27071 320693eV405 0.9708327E27071 320693eV405 0.9708327E08519 37.257eV97 0.4315287108519 37.257eV97 0.4315287108E449 37.257eV9742 0.1082604E07425 36.008eV97272 0.808826689824 ( 7.937eV404 -0.240312489824 0 7.937eV404 -0.240312486ul 1 34.830eV30602 0.80882668 071 11.411eV)0 2 0.1020315847973 7.937eV300 0.80737538479735 12.532eV3 0 0.80737538462( e 34.830eV30028 0.3146851831504 8.561eV206 0.97083278082724 11.411eV109 0 0.10.910880 357 36.271e21V8 0.733458480 3578 36.271e21V8 0.73345847974911 19.706eV)07 0.9588057++37247E 5.888e1eV98 0. -72739563 0 8.837eV3776 0.706779838 718 2.264eV37 0.95944213 92207E 5.888e1eV 10 0.2794745E7501b6E20.053e1eV 0.903551637501b4 20.053e1eV 0.9035516347 833 28.6353V90464 0.9035516347 833 28.6353V90464 0.90355168808511 -6.777eV)039 0.12958346E3E+77 - 0814eV)06 0.37731112017372 - 0814eV)0557 0.37731112017349 - 0814eV)0557 0.3773-726686055 = Ooptim)0819 0.3773-726686067 = Ooptim)0819 0.3773-721089396 36.937e-)096 0.1018-21E+6027 19.706e-3.7 1 0.es:1697752E+01 ( 46.199eV)548 0.1294390E860125439.859eV)0 0.8u 5756E+016543E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E44 899 28.614eV9740 0.9594421E432793 220721eV8.980 0.279474514E(8(7 34.902eV80 0.1567649EE99017 34.902eV80 6( 0.1286446E364007 36.840eV70110 0.10.9108E3449(9 36.008eV605 0.1082604E29109 37.257eV)01 0.1047026E28310 38.635364091 0.4698324E24456 36.006eV3486 0.1295834E23350 210357eV30566 0.4315287108064 37.257eV97406 0.43152871070853E320693eV9714 0.43152871065( 38.6353V97005 0.3012477E05062 36.008e2)0 0.1160647935867 20.053eV50,6 0.70677989356 33 20.053eV50,6 0.1025972894996e 34.830eV)03 0.232066786+8233 20.053eV)06 0.1160647858926e 34.830eV303 0.12885988578316 19.706eV33343 0.75025278475566 12.532eV3 063 0.27947458371746 1.271eV20781 0.39640018 8568 6.006e2200 0.7502527E0281 8 36.271e21V846 0.80533777946345 12.532eV)062 0.10.91080 E3041 19.706eV)05 0.10470264093247E 5.888e111E+8 0.80737533830082 34.830eV37 0.325252937 8908 28.6353177 0.85403693 32952 34.830eV)088 0. -72736277 6.006eV)0802 0.80882663551354 28.6353V90664 0.90355163179749 11.527eV8.653 0.116064730 4166 11.527eV8.36 0.4698324E248599268eV)0 V3039 0.37731119 12752 - 0814eV)0 43 0.75025274707 1E- 0814eV)02 0.23206673074440 - 0814eV)0837 0.4315-47569 496 = Ooptim)054 0182 -217384205 -6.777em200 0182 -21E259 32 1.271e-3042 0.108257>1549711 34.830e-40217di2iesesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont(4 (50 (51 (52p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 968791 -603 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 987455 = 03 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 199357 = agrange Mult99E+02) 14899E+0or(afnte)= 0 . 0 =< Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 illou i zont porin: 457 pat1919E7 .agrange Mult99E+02) 14899E+0or(afnte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera14 ( /peforred - 10 stmepest Warnsi: Lagrange Multiplier tol nce too high:eV)0608888272 ( 87 -0 7.859eeeeee+Try usnsina smaller timeera1p.859eeeeee+Gram-Schmidt bensin /peforred, sps:: 1 s1 - err1r 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)549 0.1294390E860 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 819337 .03 ( -04 1998E+02) 89408error(afnte)= 0 . 0 =< Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 illou i zont porin: 457 pat84060 = 03 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)553 0.1294390E87.3 7147.859eV)0 0.8u 8713E+019388E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E45713 36.840eV906 E 0.8073753E42272 36.006eV8.71 0.4698324E382865 34.902eV)06 0.4315287136913 36.840eV702 6utnpu629472E332341 70693e3)02 5 0.3012477E30497 220459e3535 0. -7271287503 270459e30103 0.8073753E27900 11.077eV)08 0 0.10.9108E22521 36.008eV303 0.12008911 965( 36.840eV)056 0.43152871072925 34.902eV9 96 0.4315287104965 270757eV)0563 0.1160647ot4245 36.008e2)0367 0.8073753E+2164 270757eV)080E 0.80737539734384 34.788eV)04 0.116064797E+351 11.411eV)042 -0.832086092636 6 20.053eV50 8 0.31468518954 14 20.053eV40 0.95944218807 e 34.830eV309 0 0.10.91088545015 12.532eV3 2 0.46219238524303 20.053eV)0 96 0.4315287836654 7.937eV)0767 0.8073753815461 19.706eVon19 0.43152878 08994 11.411eV1090 0.10.91080 6 114 11.411eV106 0.11606477863347 19.706eV)039 0.12958344 47743 20.053eV)0287 0.80737533841658 28.6353177 50 0.10.9108355 448 20.077eV)066 0.95880573545(79 28.6353V9064 0.3773111E4s146 11.411eV)03 0.46219233198868 11.527eV8.705 0.30124772772286 1.271eV705 4 0.10141992600256 1.271eV700 0. -7271655358 11.527eV)05 0 0.10.9108E3b41(8 11.527eV307 0 0.27947458486318 -6.777eV)0300 0.2794745 2b2629 - 0814eV)068 0.3773-475888849E= Ooptim)060( 0. --478288833 -6.777em202 6utnpu629-21E+86937 1.271e-3077 0.1018-21E6828b 1.271e-4050 0.es:1697752E+01 ( 46.199eV)554 0.1294390E87.41(678 9eV)V)0 0.1392301E+019388E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E4687 8 210357eV9 9 0.37734481467047 28.614eV)092E 0.8073753E4E(8(7 34.902eV80 0.1567649EE9901 36.006eV8. 6( 0.1286446E364007 36.840eV70110 0.10.9108E3449(9 36.008eV605 0.1082604E29109 37.257eV)01 0.1047026E28310 38.635364091 0.4698324E24456 36.006eV3486 0.1295834E23350 210357eV30566 0.4315287108064 37.257eV97406 0.43152871070853E320693eV9714 0.43152871065( 38.6353V97005 0.3012477E05062 36.008e2)0 0.1160647935867 20.053eV50,6 0.70677989356 32 20.053eV50,6 0.10259728949970 20.053eV403 0.232066786+8231 34.830eV306 0.1160647858926e 34.830eV303 0.12885988578315 12.532eV3 343 0.75025278475565 12.532eV3 063 0.2794745837175 6.006e220781 0.39640018 85682 34.830eV)00 0.7502527E028190 8.837eV1V846 0.8053377794634 36.271e21V62 0.10.91080 E3041 19.706eV)05 0.10470264093250 8.837e111E+8 0.80737533830080 8.837eV37 0.325252937 8908 28.6353177 0.85403693 32954 28.6353V9088 0. -7273627749 28.6353V90802 0.80882663551355 11.411eV)0664 0.903551631797 6.006eV8.653 0.116064730 4166 11.527eV8.36 0.4698324E248598 11.527eV3039 0.37731119 12760 - 0814eV)0 43 0.75025274707 13E- 0814eV)02 0.23206673074426 - 0814eV)0837 0.4315-47569 490 = Ooptim)054 0182 -217384211 -6.777em200 0182 -21E259 32 1.271e-3042 0.108257>1549711 34.830e-40217di2ies:1697752E+01 ( 46.199eV)555 0.1294390E87.4+820 9eV)V)0 0.139 1E+019388E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E4729 36.008e4u 08E 0.8073753E4729 8 36.008e4u 08E 0.8073753E41336 28.614eV80 0.9594421E4E(367 28.614eV80 0.9594421E+90803 34.902eV)0846 0.8053377E385754 28.614eV)070( 0.1286446E29881 220459e353343 0.7502527E+9095 37.257eV)012 0182 798E270715 320693eV405 0.9708327E270715 320693eV405 0.9708327E08519 37.257eV97 0.4315287108519 37.257eV97 0.4315287108E449 37.257eV9742 0.1082604E07425 36.008eV97272 0.808826689824 0 7.937eV404 -0.240312489824 0 7.937eV404 -0.240312486ul 1 34.830eV30602 0.80882668 07b 34.830eV30 2 0.10203158479736 12.532eV3 0 0.80737538479735 12.532eV3 0 0.80737538462( 8 34.830eV30 28 0.3146851831504 8.561eV206 0.97083278082725 1.271eV109 0 0.10.910880 357 36.271e21V8 0.733458480 357 36.271e21V8 0.73345847974910 8.837eV1V7 0.9588057++37248 28.635317798 0. -727395635 2.264eV3776 0.706779838 7190 8.837eV37 0.95944213 92206E20.053e1eV 10 0.2794745E7501b6E20.053e1eV 0.903551637501b6E20.053e1eV 0.9035516347 833 28.6353V90464 0.9035516347 833 28.6353V90464 0.90355168808505 -6.777eV)039 0.12958346E3E+87 - 0814eV)06 0.37731112017365 = Oopti )0557 0.37731112017360 = Oopti )0557 0.3773-726686061 = Ooptim)0819 0.3773-726686062 = Ooptim)0819 0.3773-721089396 36.937e-)096 0.1018-21E+6027 19.706e-3.7 1 0.es:1697752E+01 ( 46.199eV)556 0.1294390E87.58373 9eV)V)0 0.1396543E+019388E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E45015 27.879eV9 ,6E 0.8073753E423773 220721eV8.743 0.7502527E41 34 11.006eV8.562 0.8088266E4E455 38.6353V80 0.4621923E410109 36.008eV8.371 0.4621923E410109 36.008eV8.371 0.4621923E305675E37.257eV)052( 0.1286446E29786 270459e301317 0.1286446E29786 270459e301317 0.1286446E29237 2.614eV54167 0.8073753E+9098 38.6353V97687 0.8073753E+87814 38.6353V97601 0.8073753E+87814 38.6353V97601 0.8073753E+8765 38.6353V9759 0.1295834871238 7.937eV307 8 0.314685186615509E-13 ( V30569 0.314685186615509E-13 ( V30569 0.314685184 8970 7.937eV32 0.156764984181b 8.561eV2090 0.10060888328061 28.274e220662 0.1006088832806 6.006e220662 0.10060888224214 19.706eVon379 0.27947458198528 11.527eV203 0. -727E 348 7.937eV)013 0.10203158 34886 7.937eV)013 0.10203158096728 11.527eV20072 0.80882664035730 8.837eV37982 -0.7920 413n12327 28.635317764 0. -7273n12327 28.635317764 0. -727388 23 20.053e1eV5 0.8073753387884 19.706eV005 5 0.30124773740656 19.706e100E79 0.30124773740655 19.706e100E79 0.301247736449 2 34.830eV)0 0.80882665654326 -7.706eV)05 0 0.279474532( 906 - 0814eV)0870 0.279474532( 896 - 0814eV)0870 0.27947451536 36 - 0814eV)0 0.3012-21719 78 = Ooptim)0957 0.3773-7289(7259 -6.777em20,2 0182 -2189(7263 -6.777em20,2 0182 -211E4247 8.037e-)010 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont(5ectmoesd80notemratc! 0 pseudopotmeninalis not558ctmoesd80notemratc! 0 pseudopotmeninalis not55 (60p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 8 363 -603 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 881008 .03 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 899671 -603 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred - 10 stmepest des cen iterao976075 = 03 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)557 0.1294390E87.669(70.951eV)0 0.1399388E+019388E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E45015 27.879eV9 ,6E 0.8073753E448653 34.902eV)042 0.9594421E41 34 11.006eV8.562 0.8088266E4E4548 210357eV80 0.4621923E410109 36.008eV8.371 0.4621923E410109 36.008eV8.371 0.4621923E305675E37.257eV)05 0.4315287129786 270459e301317 0.1286446E29786 270459e301317 0.1286446E29237 2.614eV54167 0.8073753E+9098 38.6353V97687 0.8073753E+87814 38.6353V97601 0.8073753E+87814 38.6353V97601 0.8073753E+8765 38.6353V9759 0.1295834871238b 34.830eV307 8 0.3146851866154e 34.830eV30569 0.31468518661546 34.830eV30569 0.314685184 8971 11.411eV)0 0.156764984181b4 19.706eVon90 0.1006088832806 19.706eVon662 0.10060888328039 19.706eVon662 0.1006088822419 37.561eV20379 0.2794745819854 7.937eV)03 0. -727E 34914 19.706eVon13 0.10203158 34888 19.706eVon13 0.1020315809673 20.053eV200 0.1047026403572 11.411e1eV982 -0.7920 413n1232 2.264eV3764 0. -7273n12295 2.264eV3764 0. -727388 23 2.264eV375 0.80737533878841 2.264eV375 5 0.30124773740691 2.264eV37E79 0.30124773740654 2.264eV37E79 0.301247736449 4 28.6353V90 0.8088266565433432 0814eV)05 0 0.279474532( 917 -6.777eV)0870 0.279474532( 897 -6.777eV)0870 0.27947451536 63 - 0814eV)0 0.3012-21719 76 = Ooptim)0957 0.3773-7289(7241 -6.777em20,2 0182 -2189(7254 -6.777em20,2 0182 -211E4247 19.706e-)010 0.es:1697752E+01 ( 46.199eV)558 0.1294390E87.754801.951eV)0 0.1391731E+019388E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E4729 36.008e4u 08E 0.8073753E47271 28.614e4u 0 0.8073753E4E(367 28.614eV80 0.9594421E4E(367 28.614eV80 0.9594421E+90803 34.902eV)0846 0.8053377E385755 34.902eV)070( 0.1286446E29881 220459e353343 0.7502527E+9095 220459e35312 0182 798E27071 320693eV405 0.9708327E27071 320693eV405 0.9708327E08519 37.257eV97 0.43152871085188 37.257eV97 0.4315287108E458 37.257eV9742 0.1082604E07425 36.008eV97272 0.808826689824 0 7.937eV404 -0.240312489824 0 7.937eV404 -0.240312486ul393 20.053eV)0602 0.80882668 076 12.532eV3 2 2 0.1020315847973 7.937eV300 0.80737538479736 12.532eV3 0 0.80737538462( 5 12.532eV3 028 0.3146851831504 8.561eV206 0.97083278082731 19.706eV)09 0 0.10.910880 3578 36.271e21V8 0.733458480 3578 36.271e21V8 0.73345847974917 19.706eV)07 0.9588057++37242 34.830eV3798 0. -72739563 11.411e1eV76 0.706779838 7185 2.264eV37 0.95944213 92214 2.264eV37 10 0.2794745E7501b6E20.053e1eV 0.90355163750150 8.837e1eV 0.9035516347 859 28.6353V90464 0.9035516347 836 28.6353V90464 0.90355168808482 -6.777eV)039 0.12958346E3E+81 - 0814eV)06 0.37731112017389 - 0814eV)0557 0.37731112017336 - 0814eV)0557 0.3773-726686024 = Ooptim)0819 0.3773-726686056 = Ooptim)0819 0.3773-72108939 8.037e-)096 0.1018-21E+60274 2.264e-3.7 1 0.es:1697752E+01 ( 46.199eV)559 0.1294390E87.8++331.951eV)0 0.1395756E+019388E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E4687 8 210357eV9 9 0.3773448144 898 210357eV9 40 0.9594421E4E(8(9 36.008eV8.4 0.1567649EE9901 36.006eV8. 6( 0.1286446E364007 36.840eV70110 0.10.9108E3449(9 36.008eV605 0.1082604E29109 37.257eV)01 0.1047026E28310 38.635364091 0.4698324E24456 36.006eV3486 0.1295834E23350 210357eV30566 0.4315287108064 37.257eV97406 0.43152871070853E320693eV9714 0.43152871065( 38.6353V97005 0.3012477E05062 36.008e2)0 0.1160647935867 20.053eV50,6 0.70677989356 32 20.053eV50,6 0.10259728949970 20.053eV403 0.232066786+8231 34.830eV306 0.11606478589268 34.830eV303 0.12885988578315 12.532eV3 343 0.75025278475561 34.830eV30063 0.27947458371746 1.271eV20781 0.39640018 8567 36.271e2200 0.7502527E0281 8 36.271e21V846 0.80533777946346 1.271eV)062 0.10.91080 E3041 19.706eV)05 0.1047026409324 2.264eV11E+8 0.8073753383007 2.264eV37 0.325252937 890 11.411e1eV 0.85403693 32954 28.6353V9088 0. -7273627748 20.077eV)0802 0.80882663551356 1.271eV90664 0.903551631797 6.006eV8.653 0.116064730 4166 11.527eV8.36 0.4698324E248599268eV)0 V3039 0.37731119 12754 - 0814eV)0 43 0.75025274707 19 - 0814eV)02 0.23206673074415 = Oopti )0837 0.4315-47569 485 = Ooptim)054 0182 -217384214 -6.777em200 0182 -21E259 32 1.271e-3042 0.108257>1549711 34.830e-40217di2ies:1697752E+01 ( 46.199eV)560 0.1294390E87.925 69.859eV)0 0.8u ( 38.09388E+01 V)0 0.1360968E+01 ( 34.115eV.1356247)0 0)0 1 ( 34.342eV)0 0.1349421E45713 36.840eV906 E 0.8073753E44404 36.840eV9029 0.4698324E382865 34.902eV)06 0.4315287136913 36.840eV702 6utnpu629472E33234 36.008eV602 5 0.3012477E30497 220459e3535 0. -7271287503 270459e30103 0.8073753E27900 11.077eV)08 0 0.10.9108E22521 70693e3303 0.12008911 965( 36.840eV)056 0.43152871072925 34.902eV9 96 0.4315287104965 270757eV)0563 0.1160647ot4245 36.008e2)0367 0.8073753E+2164 270757eV)080E 0.80737539734385 1.271eV6.4 0.116064797E+355 1.271eV6.42 -0.832086092636 6 20.053eV50 8 0.31468518954 14 20.053eV40 0.95944218807 e 34.830eV309 0 0.10.91088545015 12.532eV3 2 0.46219238524302 20.053eV3 96 0.43152878366548 19.706eVon767 0.80737538154612 34.830eV)019 0.43152878 08994 11.411eV1090 0.10.91080 6 115 12.532eV)06 0.11606477863347 19.706eV)039 0.12958344 47736 28.6353V)0287 0.80737533841658 28.6353177 50 0.10.9108355 448 20.077eV)066 0.95880573545(8 6.006eV)064 0.3773111E4s1475 11.411eV)03 0.4621923319887 6.006eV8.705 0.30124772772286 1.271eV705 4 0.10141992600257 1 .271eV700 0. -727165535 2.264eV)05 0 0.10.9108E3b41(6268eV)0 V307 0 0.27947458486322 -6.777eV)0300 0.2794745 2b2605 -6.777eV)068 0.3773-475888790 = Ooptim)060( 0. --478288814 -6.777em202 6utnpu629-21E+86934 2.264e-3.77 0.1018-21E6828b1 34.830e-4050 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont(61 (62 (6rillou i76notemratc! 0 pseudopotmeninalis not564p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 985250 -603 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 2b2824 = agrange Mult99E+02) 14899E+0or(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 197364 = agrange Mult99E+02) 14899E+0or(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat18 965 .agrange Mult99E+02) 14899E+0or(afnte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera14 ( /peforred - 10 stmepest Warnsi: Lagrange Multiplier tol nce too high:eV4.2 16007992067<9 - 0s4 e+Try usnsina smaller timeera1p.859eeeeee+Gram-Schmidt bensin /peforred, sps:: 1 s1 - err1r 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)561 0.1294390E88.011393.859eV)0 0.8u ( 38 9388E+01 V)0 0.1360968E+01 ( 34.115eV8543E+01)0 0)0 1 ( 34.342eV)0 0.1349421E465388 210357eV9 8 0. -727141666 36.006eV8.55 0.9594421E+50+19 36.008eV6073 0.1020315E33923 36.008eV604 -0.2403124130478 270757eV54505 0.3012477E+ 0953 270459e30112 0182 798E2789 36.008eV408 0.7502527E+726 36.008eV406 0.7502527E+1607 320693e3300 0 0.10.9108E16959 270757eV10826 0.8053377E+5897 320693eV)08 0. -727E03071 28.614eV)004 0.1295834E01834 270459eV)071E 0.8073753E007865 34.902eV)0 2 0.7067798994 213 20.053eV77 0.15676499937910 20.053eV77 -0.2403124952 49 8.561eV5392 0.9109430E174693 20.053eV4096 0.70677989044944 20.053eV4061 -0.2403124864 1e 34.830eV305 -0.23188618493071 34.830eV301 0.1025972834567 36.271e2207 0. -727E 160 19.706eVon263 0.2794745810497 36.271e2200 0.80737538 73 36 1.271eV)09 0.882657778 8878 36.271e21V2 0.97927744179403 20.053eV)03 0.1288598384295 19.706eV00457 0.46219233499678 20.077eV)052 -0.83208603496866 1.271eV905 0. -7273052(63 28.6353V8.30 0.1006088279034 6.006eV705 3 0.2794745232( ( 6.006eV)032 -0.7920 4121 476 11.411e 746 0.805337720820+3 11.411e 665 0.3012477E79845 20.077eV)089 0.1018736E+70563 11.411e )04 7 0.8073753E+277 4 28.6353V24797 0.2107-216294588 = Ooptim)0713 0.2107-218926038 -6.777em20,2 0182 -21E465037 1.271e-30987 0.4315-47176 b 1 34.830e-4079 0.es:1697752E+01 ( 46.199eV)562 0.1294390E88.87 965.859eV)0 0.8u )0 01731E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E492 9 270459e42162E 0.8073753E44277 36.008eV99260 0.4315287136577 36.077eV)0165 0.3012477E32403 36.008eV6002 0182 798E3240(9 36.008eV6002( 0.1286446E29513 220459e353243 0.7502527E+67<4 36.008eV4048E 0.8073753E+67<42 36.008eV4048E 0.8073753E+5248 11.077eV)0082 -0.7920 41112886 36.006eV 0 0.1082604E06002 36.840eV)084 0.8073753E+360( 320693eV)01 0.4621923E ( 70 270459eV)07 0.8073753E ( 703 270459eV)07 0.8073753E 4 140 270459eV)0750 0.10.91089672061 34.830eV67 10 0.27947459510770 20.053eV56880 0.27947459510769 20.053eV56880 0.279474587403 e 34.830eV3078 0.23206678632881 11.411eV)0491 0.23206678632880 11.411eV)0491 0.23206678294 92 34.830eV)057 0. -727E 29 8 7.937eV)012E 0.8073753E 29 86 7.937eV)012E 0.8073753E02653 20.737eV1084 0.9588057754 4 1 20.737eV01)0 0.180422244E4542 34.830eV2001 -0.83208603417185 2.264e 90299 -0.83208603417185 2.264e 90299 -0.83208603382430 2.264e 9020 0.23206673035134 2.264eV8.259 -0.8320860271E46 11.411eV703 0.37731112+726 8.561eV)018 0.23206672+726 8.561eV)018 0.232066718362109E-13 ( V)099 0.1295834E8362109E-13 ( V)099 0.1295834E605664 28.6353V40 9 -0.7920 4111238 7.937e )00 0.3773-473494930 -6.777em45951 0.4315-47114390 8.037e-)0113 0.2107-21114390 8.037e-)0113 0.2107-212039290 8.837e-5054 01es:1697752E+01 ( 46.199eV)563 0.1294390E88.956496.859eV)0 0.8u )763E+011731E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E4941(8 110459e42165 0.1082604E39291 36.077eV)09 0 0.10.9108E3b8 36.840eV70)0 0.1804222E(3600 220459e3603 5 0.3012477E(3600 220459e3603 5 0.3012477E29325 270757eV5419E 0.8073753E+64568 36.008eV4041E 0.8073753E+64564 36.008eV4041E 0.8073753E+6299 36.008eV403 0.377344811519 270757eV10346 0.8053377E+52285 1 0693eV)0630 0.10.9108E02(55 270757eV)00 0. -727E02209 36.840eV758 3 0.8073753E 4E494 36.840eV75524 0.8073753E 4E493 36.840eV75524 0.80737539605217 19.706eV68E3b 0.80737539605215 19.706eV68E3b 0.80737539588303 20.053eV6009E 0.8073753E7037 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat816658 = 03 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera14 ( /peforred - 10 stmepest Warnsi: Lagrange Multiplier tol nce too high:eV80 58954966002800 - 0s4 e+Try usnsina smaller timeera1p.859eeeeee+Gram-Schmidt bensin /peforred, sps:: 1 s1 - err1r 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)565 0.1294390E890127557.859eV)0 0.8u 2301E+011731E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E50201 27.879e400802 0.8088266E457548 210357eV9n662 0.1006088E4E8087 28.614eV8058 0.1804222E(85978 210357eV7.71 0.4698324E385978 210357eV7.71 0.4698324E338743 20.008eV6042( 0.1286446E28946 36.008eV0108( 0.1286446E26403 36.008eV40396 0.4315287126403 36.008eV40396 0.43152871233224 36.008eV3.55 0.1082604E07E075 34.902eV9 46 0.8053377E+5 898 210357eV)0787 0.8073753E+33578 360693eV)0125 0.8073753E+33578 360693eV)0125 0.80737539430261 28.274e25066 0.958805793 26 1 34.830eV50477 0.958805793 26 1 34.830eV50477 0.95880579087134 2.264e24.728 0.31468518850053 20.053eV40082 -0.7920 418850053 20.053eV40082 -0.7920 418372832 34.830eV)078 0.232066782359 6 7.937eV)041E 0.80737538 70 93 20.053eV1396 0.95880577 8371 2.264eV1018 0.95880577 8371 2.264eV1018 0.95880577 25562 34.830eV100 0.32525294230630 8.837eV1.512 -0.7920 413n7664 2.264eV6782 0.95880573556489 28.6353V906 0.97083273556489 28.6353V906 0.97083273548424 28.6353V906 6utnpu62947232365 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 9 0E44 -603 ( -04 1998E+02) 89408error(afnte)= 02E3E63 =2,b3> 0 =< Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 100610 - 33 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat10515 - 33 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)569 0.1294390E890469680.951eV)0 0.1391731E+011731E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E493184 1 0693e4216 0.7502527E403541 28.614eV801 3 0.27947451403541 28.614eV801 3 0.27947451403541 28.614eV801 3 0.2794745139448 320693eV)0946 0.8053377E394485 34.902eV)0946 0.8053377E29442 270757eV542+3 0.8073753E267758 36.008eV404 0.1082604E267758 36.008eV404 0.1082604E267758 36.008eV404 0.1082604E08185 37.257eV974 0 0.27947451065513 36.840eV809 0 0.10.91081065513 36.840eV809 0 0.10.91081065512 36.840eV809 0 0.10.91089+36071 11.411eV40 0.11606479+36071 11.411eV40 0.11606479+36070 11.411eV40 0.1160647 7 5088 34.830eV30933 0.1160647 7 5088 34.830eV30933 0.1160647 7 5087 34.830eV30933 0.1160647 360022 34.830eV)07 0.9792774 160 46 36.271e220 8 0.31468518160 46 36.271e220 8 0.31468517848232 12.532eV)03 6utnpu6294727848231 12.532eV)03 6utnpu6294727848230 12.532eV)03 6utnpu6294724E+2164 2.264eV10163 0.27947454E+2162 2.264eV10163 0.27947453667911 34.830eV)0 8 0.958805736679 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 19 906 - agrange Mult99E+02) 14899E+0or(afnte)= 0142109 =2,b3> 0 =< Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 illou i zont porin: 457 pat173494 = agrange Mult99E+02) 14899E+0or(afnte)= 0.142109E-13 ( -0420000E+02) 1489 itera14 ( /peforred - 10 stmepest Warnsi: Lagrange Multiplier tol nce too high:eV10, 6356670762122 -60968E+01 ( +Try usnsina smaller timeera1p.859eeeeee+Gram-Schmidt bensin /peforred, sps:: 1 s1 - err1r 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest Warnsi: Lagrange Multiplier tol nce too high:eV71E045567435n1224 -6.068E+01 ( +Try usnsina smaller timeera1p.859eeeeee+Gram-Schmidt bensin /peforred, sps:: 1 s1 - err1r 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)573 0.1294390E947585844.859eV)0 0.8u )0 05756E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E45350 210357eV90552 0.1567649EE9555 270757e3)09 0.8073753EE9E040 270757e3)0852 0.1567649EE4665 36.006eV)064 0.8073753E319E8 2.614eV5489 0.1295834E31143 2.614eV5468 0. -7271(9579 270757eV5426E 0.8073753E25900 38.6353640259 -0.8320860E25432 320693eV401 0.7502527E15617 2.614eV1 ,6E 0.8073753E063998 210357eV)0953 0.1082604E062098 210357eV)0901 0.8073753E+17400 270459eV)0685 0.3012477E0E1696 270459eV)0 0.4315287ult0290 8.837eV)0185 0.30124779869531 34.830eV67857 0.8826577941(944 20.053eV54614 0.279474593 23 7 20.053eV54,77 0.95880578789923 20.053eV)0919 -0.832086080258 3 20.053eV)07 4 0.1014199858255 20.077eV3 3 0.23206678341365 36.271e220698 0.31468518131(96 7.937eV)0127 0.88265777695823 28.837e27794 0.75025277565776 12.532eV0058 0.18042227482331 34.830eV01 0.9588057+496067 2.264eV)023 0.80737533313128 20.077eV)0097 0.46219233326917 19.706eV)0053 0.11606473158464 28.6353V805 0.80737533042142 28.6353V8027 0.9708327(96 5 28.6353V80 6( 0.12864462559034 28.6353V6.964 0.9035516211( 8 11.411eV 7 0 0.46219232094781 11.411eV 70 0.9594421E57 111 11.411eV4728 0. -727152 47 11.411eV47E3b 0.80737539 Mu415 = Oopti 20563 0.1160-274737523E- 2777em4512 0182 -217539959 -6.777em2005( 0. --471 66 3 20.053e-)06 0. --212234460 8.837e-60080 0.es:1697752E+01 ( 46.199eV)574 0.1294390E94767E3b5.859eV)0 0.8u )763E+015756E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E4545 37.257eV9058 0.9594421E4035n 38.6353V80190 0.10.9108E394524 28.614eV)094 0.1295834E358624 28.614eV609 0.8826577E33253 2.614eV69260 0.43152871302( 38.6353V54 50 0.10.9108E293644 270757eV542 0.7502527E+6769 36.008eV40496 0.43152871248270 2.614eV38967 0.7502527E170428 36.008eV10840 0.27947451052148 210357eV)063E 0.8073753E05161 320693eV)06 0. -727E020E1 36.077eV)0759 -0.8320860E006083 36.840eV75377 0.95880579993026 36.937eV)01 3 0.2794745n766214 2.264eV675 0.8073753947873 20.053eV 7 3 0.2794745n3720+3 11.411e25450 -0.240312489E9E78 36.271e24.325 0.80737538896322 36.271e24. 8 0.31468518526480 11.411eV)02 0.750252783373 19.706eVon687 0.80737537974763 20.053eV137 0.95880577718661 20.053eV13004 0.30124777520701 34.830eV01465 0.301247775035 8 34.830eV)0 0.3012057+461962 2.264eV20142 0.3773111E6E3338 20.077eV)08 0.75025273338205 11.411eV)008 0.2320667 E8 846 7.937eV8.65 0.3773111E0E+693 11.411eV8019 0.9708327(769039 19.706eV7053 0.8073753274478 27.706eV7046( 0.12864462320661 20.053eV)031 0.4698324E853659 19.706eV5.0 4 0.1014199180728 11.411eV4790 0.1804222E(37668 20.077eV30640 0.18042227453 28 - 0814eV)002 0.108257>89 5398E- 2777em4524 0.1018-217321631 = Ooptim)099( 0. --471 00688 20.077e-305 0 0.2794-212206506 28.6353-6000 0.es:1697752E+01 ( 46.199eV)575 0.1294390E947756905.859eV)0 0.8u 8713E+015756E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E467818 210357eV9 942 0.1567649E41(10 28.614eV80 26 0.8053377E40073 38.6353V80116 0.8053377E382265 34.902eV)0614 0.2794745135214 37.257eV687 0 0.10.9108E2933 36.008eV54195 0.3012477E29(10 270757eV54160 0.4315287128899 2.614eV540 0. -727123 62 36.840e3307 0.7502527E+0143 210357eV20693 0.1160647ot40068 210357eV)03 0.7502527E02500 220459eV758 0.4621923E (4513 36.840eV70870 0.4621923E 01634 36.840eV752 6utnpu629472n763558 28.6353V675 0.37734489722985 1.271eV6.45 0.3773111949427 20.053eV5083 0.807375394570 36.271e2 730 0.10.91089234444 20.053eV5412 0.10826049092506 28.6353V40742 0.10203158407736 28.6353Von870 0.46219238 047 7.937eV)064 0.958805777 3476 11.411e21V20 0.10060887762264 11.411eV1012 0.75025277565242 34.830e28458 0. -7277478 52 34.830e2843 0 0.46219234368005 2.264eV1088 0. -727392333 2.264eV676 0. -727(374415 11.411eV)0182 -0.7920 41325 525 28.6353V8085 0.95880573160909 34.830eV8.6 0.95880573046432 28.6353V8029 0.43152872595090 8.837eV70062 0.37731112337206 20.053eV)0360 0.43152872292022 34.830eV)023b 0.807375314 042 34.830eV40006utnpu629472n58 054 - 0814eV)0 00 0.2794745579 460 - 0814eV)0576utnpu629-21+692024 = Ooptim21733 0.1160-2767 823 = Ooptim)082 0.1018-21E223667 2.264e-3033 0. --212E2297 28.837e-50777di2ies:1697752E+01 ( 46.199eV)576 0.1294390E947842436.859eV)0 0.8u 2301E+015756E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E467168 210357eV9 924 0.8073753E++371 28.614eV8019 0.1295834E++371 28.614eV8019 0.1295834E3 7512 36.840eV80 2 0182 798E37076 320693eV)0301 0.8073753E322934 270757eV5499( 0.1286446E28712 38.6353V54025 0.8073753E28135 36.008eV408 0.3773448123 278 210357eV30614 0.2794745123 278 210357eV30614 0.27947451060749 37.257eV87865 0. -727E020035 34.902eV)07 7 0.8073753E+20035 34.902eV)07 7 0.80737539862881 34.830eV6783 0.37734489774442 19.706eV6859 0.37734489774442 19.706eV6859 0.37734489++3866 1.271e2545 0.11606479254s14 20.053eV541 0.85403699167 65 36.271e243945 0.85403699167 64 36.271e243945 0.85403698337244 20.053eVon687 0.80737538265424 28.6353V)04 0.46219237928173 20.053eV13574 0.30124777662136 12.532eV008 0 0.46219237662135 12.532eV008 0 0.46219237554306 12.532eV005 6utnpu629472426E327 2.264eV13596 0.43152874085974 2.264eV10110 0.2794745E451641 34.830eV)03 0.462192333725 8 34.830eV)0177 0.462192333725 7 34.830eV)0177 0.46219233210729 28.6353V8073b 0.80737532791588 20.077eV73596 0.43152872791588 20.077eV73596 0.43152871900820 19.706eV5.28E 0.8073753E093941 34.830eV28977 0.80737536056279E- 0814eV)064 0.37731116056269E- 0814eV)064 0.3773-475828850 = Ooptim)0586 0.3773-475828854 = Ooptim)0586 0.3773-47E098235 12.532e-)098 0.3773-4719 4 28.837e-50401 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont(7ectmoesd80notemratc! 0 pseudopotmeninalis not578ctmoesd80notemratc! 0 pseudopotmeninalis not57 (80p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 883638 = 03 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 844053 -603 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 8 0547 -603 ( -04 1998E+02) 89408error(afnte)= 0142109 =2,b3> 0 =< Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 illou i zont porin: 457 pat9 9047 -603 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) 1489 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)577 0.1294390E94792 967.859eV)0 0.8u 1E+015756E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E502012 36.840e400802 0.8088266E4E8087 28.614eV8058 0.1804222E402683 220721eV8.16( 0.1286446E38597 36.077eV)071 0.4698324E385978 210357eV7.71 0.4698324E338743 20.008eV6042( 0.1286446E28946 36.008eV5408( 0.1286446E26403 36.008eV40396 0.4315287126403 36.008eV40396 0.43152871233224 36.008eV3.55 0.1082604E07E07 320693eV9 46 0.8053377E+5 898 210357eV)0787 0.8073753E+33578 360693eV)0125 0.8073753E+33578 360693eV)0125 0.80737539430244 20.053eV5466 0.958805793 26 20.053eV50,77 0.958805793 26 20.053eV50,77 0.95880579087149 8.561eV40728 0.31468518850056 28.6353V40082 -0.7920 418850052 28.6353V40082 -0.7920 418372831 20.053eV)078 0.232066782359 4 28.6353V)041E 0.80737538 70 97 19.706eV)096 0.95880577 83722 34.830eV1018 0.95880577 8371 2.264eV1018 0.95880577 25565 12.532eV)00 0.32525294230627 2.264eV13512 -0.7920 413n76652 34.830eV3782 0.95880573556491 34.830eV)06 0.97083273556490 34.830eV)06 0.97083273548423 28.6353V906 6utnpu62947232365 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 1 6459 -633 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 10227 -633 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat186243 = agrange Mult99E+02) 14899E+0or(afnte)= 0 3343282E+000 0257> 0 o+Tr 1489 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)581 0.1294390E9)0270 8 9eV)V)0 0.1395756E+015756E+01 V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E496758 36.008e401570 0.2794745E4+371 28.614eV8019 0.1295834E++371 28.614eV8019 0.1295834E3 7512 36.840eV80 2 0182 798E37076 320693eV)0301 0.8073753E322933 280459e30199( 0.1286446E28711 36.077eV54025 0.8073753E28135 36.008eV408 0.3773448123 27 36.008eV30614 0.2794745123 278 210357eV30614 0.27947451060749 37.257eV87865 0. -727E020035 34.902eV)07 7 0.8073753E+20035 34.902eV)07 7 0.80737539862883 20.053eV6083 0.37734489774443 20.053eV6059 0.37734489774443 20.053eV6059 0.37734489++386 36.271e2 5 0.11606479254s14 20.053eV541 0.85403699167 70 11.411eV40945 0.85403699167 66 11.411eV40945 0.8540369833723 2.264eVon687 0.80737538265431 20.053eV)04 0.46219237928173 20.053eV13574 0.30124777662136 12.532eV008 0 0.46219237662136 12.532eV008 0 0.46219237554306 12.532eV005 6utnpu629472426E311 34.830eV13596 0.43152874085990 8.837eV10110 0.2794745E451640 34.830eV)03 0.462192333725 7 34.830eV)0177 0.462192333725 2 34.830eV)0177 0.46219233210732 28.6353V8073b 0.80737532791593 11.411eV73596 0.43152872791590 8.837eV70596 0.43152871900821 11.411eV 28E 0.8073753E093941 34.830eV28977 0.80737536056279E- 0814eV)064 0.37731116056278E- 0814eV)064 0.3773-475828811 -6.777e-17586 0.3773-475828824 = Ooptim)0586 0.3773-47E098233 20.053e-)098 0.3773-4719 4 7 1.271e-50401 0.es:1697752E+01 ( 46.199eV)582 0.1294390E9)0355620.951eV)0 0.139 ( 38.05756E+01 V)0 0.1360968E+01 ( 34.115eV.1356247)0 0)0 1 ( 34.342eV)0 0.1349421E467818 210357eV9 942 0.1567649E41(107 28.614eV80 26 0.8053377E400731 28.614eV80116 0.8053377E382265 34.902eV)0614 0.2794745135214 37.257eV687 0 0.10.9108E2933 36.077eV54195 0.3012477E29(103 280459e301160 0.4315287128899 2.614eV540 0. -727123 62 36.840e3307 0.7502527E+0143 210357eV20693 0.1160647ot40068 210357eV)03 0.7502527E02500 220459eV758 0.4621923E (4513 36.840eV70870 0.4621923E 01634 36.840eV752 6utnpu629472n763560 8.837eV675 0.37734489722981 34.830eV6745 0.37731119494273 11.411e25483 0.807375394570 20.053eV 730 0.10.91089234442 20.053eV5012 0.10826049092506 28.6353V40742 0.10203158407735 36.271e220870 0.46219238 047 7.937eV)064 0.958805777 3474 11.411eV1020 0.10060887762264 11.411eV1012 0.75025277565241 20.053eV8458 0. -7277478 51 20.053eV843 0 0.46219234368003 2.264eV1088 0. -7273923338 28.63531776 0. -727(374414 28.6353V90182 -0.7920 41325 524 28.6353V8085 0.95880573160909 34.830eV8.6 0.95880573046433 11.411eV8029 0.43152872595091 34.830eV70062 0.37731112337206 20.053eV)0360 0.43152872292023 20.053eV)023b 0.807375314 043 20.053eV40006utnpu629472n58 046E-6.777eV)0 00 0.2794745579 448E- 0814eV)0576utnpu629-21+692011 -6.777e-21733 0.1160-2767 821 = Ooptim)082 0.1018-21E223667 2.264e-3033 0. --212E2297 28.837e-50777di2ies:1697752E+01 ( 46.199eV)583 0.1294390E9)0441151.951eV)0 0.139 ( 38 5756E+01 V)0 0.1360968E+01 ( 34.115eV8543E+01)0 0)0 1 ( 34.342eV)0 0.1349421E4545 37.257eV9058 0.9594421E4035n1 28.614eV801 0 0.10.9108E39452 270757e3)094 0.1295834E358624 28.614eV609 0.8826577E33253 2.614eV69260 0.43152871302( 38.6353V54 50 0.10.9108E293644 270757eV542 0.7502527E+6769 36.008eV40496 0.43152871248270 2.614eV38967 0.7502527E170428 36.008eV10840 0.27947451052148 210357eV)063E 0.27947451051615 320693eV)06 0. -727E020E1 36.077eV)0759 -0.8320860E006083 36.840eV75377 0.958805799930 8 34.830eV)01 3 0.2794745n766235 1.271eV6.5 0.8073753947873 20.053eV 7 3 0.2794745n3720+3 11.411e25450 -0.240312489E9E78 36.271e24.325 0.80737538896321 11.411eV40 8 0.31468518526442 34.830eV302 0.75025278337384 20.053eVon687 0.80737537974764 11.411eV107 0.95880577718671 20.053eV13004 0.30124777520703 28.837e277465 0.301247775035 9 28.837e2774 0.3012057+461962 2.264eV20142 0.3773111E6E3340 34.830eV)08 0.75025273338205 11.411eV)008 0.2320667 E8 846 7.937eV8.65 0.3773111E0E+692 28.6353V8019 0.9708327(769040 8.837eV7053 0.80737532744784 8.837eV7046( 0.12864462320663 20.053eV)031 0.4698324E853661 11.411eV 0 4 0.1014199180728 28.837eV4790 0.1804222E(37667 34.830eV30640 0.18042227453 22 -6.777eV)002 0.108257>89 5082 = 2777em4524 0.1018-217321598 = Ooptim)099( 0. --471 0068 8.561e-)05 0 0.2794-212206505 12.532e-6000 0.es:1697752E+01 ( 46.199eV)584 0.1294390E92.30 b23.951eV)0 0.139)0 0 ( 38.0 V)0 0.1360968E+01 ( 34.115eV)0 0.1356247)0 1 ( 34.342eV)0 0.1349421E5E050 36.077e413E+3 0.9594421E4349 6 7.257eV9004 0.1295834E38594 320693eV)0714 0.27947451352775 34.902eV6981E 0.8073753E34390 220459e3605 0.8826577E309970 110757eV54646 0.8053377E29 22 2.614eV5424 0.8073753E25740 2.614eV402 0. -727E257E45 2.614eV402 0 0.10.9108E208714 210357eV2089E 0.8073753E078 38 210357e2)03 E 0.27947451056793 36.840eV807 7 0.8073753E+E54 36.077eV)0633 0.1082604E006915 34.902eV)040 0.4315287ul30520 8.837eV)0023 0.2794745n72053 11.411eV6745 0.958805796E207 11.411eV671 6utnpu629472n377340 34.830e25451 0.1295834862297 20.053eV30464 0.90355168566673 20.053eV)031E 0.80737538469150 11.411eV)0046 0.80533778442356 28.6353Von9 0.12885988159771 20.053eV)0204 0.301247776 266 12.532eV00725 0.80737537+90971 20.053e195840 0.80737537086367 2.264eV97 83 0.27947454441053 20.053eV20085 0.30124773637649 28.6353V9089( 0.1286446(3799 4 28.6353V9019 0.1006088323222b 34.830eV80795 0.30124772829644 8.837eV7070 0.9594421282 930 8.837eV70695 0.301247725500 3 20.053eV)09 0 0.2794745233167 20.053eV)034 0.807375320E503 11.411eV54 83 0.2794745E553905 28.6353V4.22 0.1082604E295 28.837eV30526 0.80533777922709E-6.777eV)01 6utnpu6294722223989 - 0814eV)0605 0.3012-4732(5590 -6.777e-2189 0.1295-21E459105 12.532e-309 0.8826-2123747 7 34.830e-60462 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont(8 586 58ectmoesd80notemratc! 0 pseudopotmeninalis not588p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 92321 = agrange Mult99E+02) 14899E+0or(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 186271 = agrange Mult99E+02) 14899E+0or(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 185440 - 33 ( -04 1999E+02) 14899E+0or(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat890150 -603 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) 1489 itera14 ( /peforred - 10 stmepest 1489 itera14 ( /peforred - 10 stmepest 1489 itera14 ( /peforred - 10 stmepest 1489 itera14 ( /peforred - 10 stmepest 1489 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)585 0.1294390E92.386254.859eV)0 0.8u )763E+01 ( 38.0 V)0 0.1360968E+01 ( 34.115eV)0 0.1356247)0 1 ( 34.342eV)0 0.1349421E5E4396 270459e410200 0.2794745E436934 270757eV93E+E 0.1295834E389394 320693eV)08 8 0.3146851136679 36.077eV)01 3 0.2794745134256 38.6353V60533 0.1082604131(523 280459e3017 0. -727E29416 36.008eV012 0. -727E26336 36.008eV4.3 0.9708327E242678 210357eV3081 0.4698324E20895 270757e32089 0.1082604E07(765 34.902eV9 0.4621923E 62172 36.840eV80903 0.1082604E003974 2.840eV7532 0.43152871000 8 2.614eV75225 0.80737539904230 12.532eV)095 0.95880579722b51 20.053eV67455 0.80737539622242 19.706eV6818 0.232066793882 28.837e25454 0.129583489E6458 36.271e24.263 0.2794745860113 2.264eV30405 0.30124778521 71 34.830eV301 0.73345848 35838 28.6353Von955 0.8073753 938715 12.532eV)0603 0.10826047633655 11.411e2577 2 0.10826047353093 28.837e277000 0.27947457110881 20.053e1953 0 0.46219234399522 34.830eV11902 0.8088266386046 2.264eV675 0.903551632359 6 7.937eV8080 0.90355163ot4099 34.830eV8.44 0.10060882949 1 34.830eV80027 0.88265772860124 8.837eV70783 0.27947452677962 2.264eV70287 0.80737532E5E19 28.837eV57854 0.90355162074280 11.411e 54640 0.10.9108E76034 11.411eV4779 0.431528711369 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 992008 = 03 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 938155 -603 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat95 893 -603 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)589 0.1294390E92.728376.859eV)0 0.8u 6543E+01 ( 38.0 V)0 0.1360968E+01 ( 34.115eV)0 0.1356247)0 1 ( 34.342eV)0 0.1349421E45713 2.614eV906 E 0.8073753E422724 270757eV8071 0.4698324E382865 34.902eV)06 0.43152871369<3 2.614eV752 6utnpu629472E33234 38.6353V602 5 0.3012477E(0 97 220459e3)0510 0.43152871287503 280459e301035 0.3012477E279007 28.614eV45800 0.10.9108E225217 19.840e3303 0.1200891E19656 2.614eV2056 0.43152871072925 34.902eV9 6 0.8053377E+4965 270757eV)0563 0.1160647ot42459 37.257eV87367 0.8073753E+21642 340693eV7080 0.95880579734381 34.830eV674 0.11606479 352 19.706eV68423 0.2794745n263616 19.706eV50 8 0.31468518954 12 28.6353V40360 0.4315287 81770 2.264eV30994 0.90355168545016 2.264eV30252 0.1567649852 30 20.053eV30 6 0.80533778366548 28.6353Von767 0.8073753815461 19.706eVon19 0.43152878008997 19.706eV)0903 0.10826047963115 12.532eV)066( 0.1286446786334 11.411eV1039 0.1006088414 743 2.264eV10287 0.80737533841659 19.706eV67450 0.10.91083550448 28.6353V9066 0.95880573545381 11.411eV9064 0.3773111E451468 28.6353V903 0.46219233198868 28.6353V8070 0.80737532772286 28.6353V)0540 0.10.91082600256 28.6353V)00 0. -72716553 1 11.411eV475 0.90355161 711 28.837eV307 0 0.27947458486298 - 0814eV)0300 0.27947456202653E- 0814eV)068 0.3773-475888814 = Ooptim)060( 0. --478288802 -6.777em20256 0.3773-47E386 35 28.6353-3077 0.1018-21E682871 28.6353-45579di2ies:1697752E+01 ( 46.199eV)590 0.1294390E92.8E3907.859eV)0 0.8u 9388E+01 ( 38.0 V)0 0.1360968E+01 ( 34.115eV)0 0.1356247)0 1 ( 34.342eV)0 0.1349421E45713 2.614eV906 E 0.8073753E422724 270757eV8071 0.4698324E382865 34.902eV)06 0.43152871369<3 2.614eV752 6utnpu629472E33234 38.6353V602 5 0.3012477E(0 97 220459e3)0510 0.43152871287504 270757eV54035 0.3012477E279007 28.614eV45800 0.10.9108E225217 19.840e3303 0.1200891E19656 2.614eV2056 0.43152871072925 34.902eV9 6 0.8053377E+4965 270757eV)0563 0.1160647ot42459 37.257eV87367 0.8073753E+21642 340693eV7080 0.95880579734385 1.271eV6.4 0.11606479 34 11.411eV67423 0.2794745n26361 20.053eV 8 0.31468518954 85 1.271eV40360 0.4315287 81771 28.837eV30994 0.90355168545016 2.264eV30252 0.1567649852 30 28.837eV30 6 0.8053377836654 7.937eV)0767 0.80737538154614 20.053eVon19 0.43152878008995 12.532eV)0903 0.10826047963115 12.532eV)066( 0.1286446786334 11.411eV1039 0.1006088414 743 2.264eV10287 0.80737533841659 19.706eV67450 0.10.91083550447 34.830eV)066 0.95880573545380 34.830eV)064 0.3773111E451467 34.830eV)03 0.46219233198869 28.6353V8070 0.80737532772285 28.6353V)0540 0.10.91082600257E28.6353V)00 0. -72716553 0 34.830eV475 0 0.10.9108E3711 28.837eV307 0 0.27947458486306 - 0814eV)0300 0.27947456202639E- 0814eV)068 0.3773-475888811 = Ooptim)060( 0. --478288792 -6.777em20256 0.3773-47E386 34 2.264e-3077 0.1018-21E682870 12.532e-40579di2ies:1697752E+01 ( 46.199eV)591 0.1294390E92.899438 9eV)V)0 0.1391731E+01 ( 38.0 V)0 0.1360968E+01 ( 34.115eV)0 0.1356247)0 1 ( 34.342eV)0 0.1349421E49800 270459e404763 0.9035516E41313 28.614eV80 50 0.10.9108E399155 320693eV80 0.1567649EE61262 340693eV)0042 0.1567649EE61262 340693eV)0042 0.1567649E2930 37.257eV)018 0. -7271(89833 280459e3010 0.1082604E262448 36.008eV40353 0.1082604E262448 36.008eV40353 0.1082604E19 5 36.008eV20, E 0.8073753E05271 2.614eV)0646 0.8053377E+50774 2.614eV)05 3 0.279474510+377 36.077eV)0314 0.279474510+377 36.077eV)0314 0.27947459845741 34.830eV677 0.46219239683351 20.053eV673 0 0.46219239683351 20.053eV673 0 0.46219239370 9 28.837e254,99 -0.832086080 6 7 28.837eV3093 0.102031580 6 77 28.837eV3093 0.10203158493531 34.830eV301 2 0.10203158281 7 2.264eVon53 0.10203158032075 12.532eV)0857 0.8826577785986 28.837e21V3 0.733458478598(7 11.411eV103 0.73345847625942 34.830e28475 0.9588057+3( (82 34.830eV1178 0.2320667 99 73 20.053eV37)6 0.3773111E477234 28.6353V90462 0.3773111E477234 28.6353V90462 0.3773111E45 06 7.937eV)0400 0.27947452930835 28.6353V)09 0.80737532930834 28.6353V)09 0.80737532 35842 34.830eV)062 0.1082604E97 9 11.411eV54385 0.3012477E140552 34.830eV)0104 0.3012477E14055 20.077eV)0104 0.30124775028674E- 0814eV)03 0.3773-473729849 -6.777em)001 0.8073-21E046323 20.053e-)0847 0.8073-21E046324 2.264e-)0847 0.8073-21E9292 7 1.271e-502 0 0.es:1697752E+01 ( 46.199eV)592 0.1294390E92.984968 9eV)V)0 0.1395756E+01 ( 38.0 V)0 0.1360968E+01 ( 34.115eV)0 0.1356247)0 1 ( 34.342eV)0 0.1349421E63661 36.077e44053 0.8073753E527448 36.008e413564 0.9035516E41(10 28.614eV80 26 0.8053377E382262 340693eV)0614 0.2794745135215 38.6353V607 0 0.10.9108E2933 36.008eV54195 0.3012477E29(103 280459e301160 0.4315287128899 2.614eV540 5 0.3012477E23 62 36.840e3307 0.7502527E+0143 210357eV20693 0.1160647ot40068 210357eV)03 0.7502527E02500 220459eV758 0.4621923E (4513 36.840eV70870 0.4621923E 01634 36.840eV752 6utnpu629472n763560 8.837eV675 0.37734489722981 34.830eV6745 0.37731119494273 11.411e25483 0.807375394570 20.053eV 730 0.10.91089234442 20.053eV5012 0.10826049092506 28.6353V40742 0.10203158407736 28.6353Von870 0.46219238 0476 28.6353Von64 0.958805777 3474 11.411eV1020 0.10060887762264 11.411eV1012 0.75025277565241 20.053eV8458 0. -7277478 52 34.830e2843 0 0.46219234368002 34.830eV1188 0. -727392333 2.264eV676 0. -727(374415 11.411eV)0182 -0.7920 41325 524 28.6353V8085 0.958805731609 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 191598 = 33 ( -04 1999E+02) 14899E+0or(afnte)= 0142109 =2,b3> 0 =< Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 illou i zont porin: 457 pat195846E-6agrange Mult99E+02) 14899E+0or(afnte)= 0 3343282E+000 0257> 0 o+Tr 1489 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)593 0.1294390E93. 70 9 9eV)V)0 0.139 ( 38.0 ( 38.0 V)0 0.1360968E+01 ( 34.115eV.1356247.1356247)0 1 ( 34.342eV)0 0.1349421E525 7 38.635341050 0.9594421E42948 28.614eV8089( 0.1286446EE9E442 340693eV)0863 0.1286446EE9E441 340693eV)0863 0.1286446EE4360 36.077eV60562 0.1006088E31E093 280459e301677 0.95880571292023 200459e30115 0.1082604E27799 36.008eV4.7 0. -7271218328 210357eV30153 0.1082604E218328 210357eV30153 0.1082604E 33140 270757eV)0685 0.3012477E033140 270757eV)0685 0.3012477E01911 2.614eV757 0.75025279760025 1.271eV6.559 -0.83208609698743 34.830eV673 0.46219239693045 1.271eV6.3 0. -7279693041 34.830eV673 0. -7279344 7 20.053eV54,29 0. -7279344 5 20.053eV54,29 0. -7278944029 8.561eV4033 0.7334584841861 7.937eV)090 0.73345848418154 7.937eV)090 0.10060887683875 11.411e257900 0.27947457683874 11.411e257900 0.27947457530667 34.830e2774 0.46219237224 9 28.837e190660 0.4621923433656 2.264eV1080 0.95944214029212 19.706e10.964 0.90355163271161 34.830eV80901 0.8073753307(787E28.6353V80362 0.37731112963141 34.830eV80063 0.12864462963141 34.830eV80063 0.12864462719054 28.6353V)039( 0.128644621735109E-13 ( V549 0 0.10.910821734959E-13 ( V549 0 0.10.9108 821289 28.6353V479 6utnpu6294728353877 -6.777eV)02 0.12885988353841 -6.777eV)02 0.1288-872792714 -6.777e-21760 0.1288-872792717 -6.777e-21760 0.1288-87135357 2.264e-)068 0.1288-8722625 28.837e-671 7di2ies:1697752E+01 ( 46.199eV)594 0.1294390E93.156030.951eV)0 0.139 ( 38 ( 38.0 V)0 0.1360968E+01 ( 34.115eV8543E+01.1356247)0 1 ( 34.342eV)0 0.1349421E5E4396 270459e410200 0.2794745E436934 270757eV93E+E 0.1295834E389393 200459e3)08 8 0.3146851136679 36.077eV)01 3 0.2794745134256 38.6353V60533 0.1082604131(522 340693eV017 0. -727E29416 36.008eV012 0. -727E263365 2.614eV403 0.9708327E24268 36.840e33081 0.4698324E20895 270757e32089 0.1082604E07(765 34.902eV9 0.4621923E 62172 36.840eV80903 0.1082604E003974 2.840eV7532 0.43152871000 8 2.614eV75225 0.80737539904232 19.706eV6895 0.95880579722b52 19.706eV68455 0.8073753962223 2.264eV6818 0.232066793882 28.837e25454 0.129583489E645 7.937eV4.263 0.27947458601137 28.837eV30405 0.3012477852127 20.053eV301 0.73345848 35935 36.271e2209 6utnpu629472 938715 12.532eV)0603 0.10826047633656 12.532eV007 2 0.10826047353094 11.411e257000 0.27947457110881 20.053e1953 0 0.46219234399525 12.532eV11902 0.8088266386046 2.264eV675 0.903551632359 6 7.937eV8080 0. -727(10410b 34.830eV8044 0.10060882949 2 28.6353V80027 0.88265772860117E28.6353V)0783 0.27947452677961 34.830eV70287 0.80737532E5E19 28.837eV57854 0.90355162074282 28.837eV57640 0.10.9108E760351 11.411eV4779 0.4315287113690 28.837eV300 0 0.10.91087833780E-6.777eV)01 0.750252767946 3 - 2814eV)0185 0.3012-473144031 -6.777e-21856 0.3773-47E43 523 20.053e-3089 0.1082-2123466 3 20.053e-60385 0.es:1697752E+01 ( 46.199eV)595 0.1294390E94001 602.951eV)0 0.139)0 0 ( 38 V)0 0.1360968E+01 ( 34.115eV)0 08543E+01)0 1 ( 34.342eV)0 0.1349421E58236 36.008e430059 -0.8320860E506616 270459e45399 0.1295834E363513 36.840eV)0103 0.1082604E356118 210357eV689 0.7502527E34088 38.6353V60487 0.8073753E300243 200459e301382 0.1567649E294642 340693eV0122( 0.1286446E2820+3 11.614eV45885 0.3012477E264002 11.614eV45396 0.43152871248684 28.840e330970 0.4621923E 6386 36.840eV8095 0.43152871044971 20.840eV80435 0.3012477E019440 270459eV)07 E 0.27947451014558 270459eV)06 8 0.3146851100270 220459eV75285 0.30124779952759 19.706eV)00 0.85403699769215 1.271eV6.58 0.23206678823699 8.561eV4001E 0.80737538577481 20.053eV303 E 0.27947458542127 20.053eV30240 0.10.9108846230b 34.830eV)0027 0.882657782 2791 22.271e2203 0. -727821050 19.706eVon342 0.10203157909797 19.706eV)0520 0.10.91086977119 34.830e18.986 0.750252767527 1 34.830e18.3 5 0.30124774275725 12.532eV11635 0.30124773865391 22.271eV6750 0.18042223707670 12.532eV37) 0.11606473E50386 7.937eV805 0.12885983034586 7.937eV8025 0.10826042512964 20.053eV)083 0.37734482439522 34.830eV)063 0.37734482235990 8.837eV6008 0.232066719 951 11.411eV58414 0.10.9108E738110 34.830eV47730 0.46219239604311 -6.777eV)0 1 0.12885986694980 - 0814eV)08 0.32525294220055 - 0814eV)0140 0.27947451E54 59 - 0814eV)0314 0.2794-21E53 253 20.053e-40180 0.2794-212459260 8.837e-60692 0.es:1697752E+01 ( 46.199eV)596 0.1294390E940101133.951eV)0 0.139)763E+01 ( 38 V)0 0.1360968E+01 ( 34.115eV)0 08543E+01)0 1 ( 34.342eV)0 0.1349421E635113 36.840e440494 0.9035516E49179 270459e4045 0 0.10.9108E361858 210357eV7.058 0.10.9108E361857 210357eV7.058 0.10.9108E357 92 11.614eV68953 0.1082604E304414 280693eV01495 0.3012477E29450 36.008eV54226 0.8053377E254264 280693eV44131 0.8053377E254264 280693eV44131 0.8053377E253 5 36.008eV4.103 0.1082604E064054 2.614eV)0955 0.8073753E064054 2.614eV)0955 0.8073753E003557 210357eV753 8 0.3146851100236 220459eV752 0. -7279939911 22.271e2)0048 0. -7279939911 22.271e2)0048 0. -7279835143 34.830eV67763 0.90355168852 34 11.411e247) 0.11606478852 33 11.411e247) 0.1160647853 97 28.837eV3023 0.11606478530836 28.6353V30214 0.10.910883E5202 34.830eV)0627 0.88265777916995 12.532eV)0543 0.88265777916994 12.532eV)0543 0.88265777079 7 1.271eV97 64 0.90355166844567 2.264eV80625 0.3012477428967 20.053eV116 0.128859839758 0 o+Tr 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)597 0.1294390E940186663.951eV)0 0.1398713E+01 ( 38 V)0 0.1360968E+01 ( 34.115eV)0 08543E+01)0 1 ( 34.342eV)0 0.1349421E567958 36.008e4)0667 0.8073753E436934 270757eV93E+E 0.1295834E389394 320693eV)08 8 0.3146851136679 36.077eV)01 3 0.2794745134256 38.6353V60533 0.1082604131(522 340693eV017 0. -727E29416 36.008eV012 0. -727E26336 36.008eV4.3 0.9708327E242678 210357eV3081 0.4698324E20895 270757e32089 0.1082604E07(765 34.902eV9 0.4621923E 62172 36.840eV80903 0.1082604E003974 2.840eV7532 0.43152871000 8 2.614eV75225 0.8073753990422 2.264eV6895 0.95880579722b4 11.411eV67455 0.80737539622238 11.411eV6718 0.23206679388230 12.532eV5454 0.129583489E6456 28.6353V40263 0.27947458601142 34.830eV30405 0.30124778521 71 34.830eV301 0.73345848 35838 28.6353Von955 0.8073753 938716 28.6353V)0603 0.10826047633657 34.830e2777 2 0.10826047353095 11.411e257000 0.27947457110882 19.706e1953 0 0.46219234399522 34.830eV11902 0.80882663860471 22.271eV675 0.903551632359 b 34.830eV8080 0.90355163ot410b 34.830eV8044 0.10060882949 8 28.6353V80027 0.88265772860124 8.837eV70783 0.27947452677963 11.411eV73287 0.80737532E5E19 28.837eV57854 0.9035516207427 2.264e 54640 0.10.9108E760345 28.6353V4.79 0.431528711369< 20.077eV)00 0 0.10.91087833786E-6.777eV)01 0.75025276794556E-62814eV)0185 0.3012-473144063 -6.777e-21856 0.3773-47E43 523 20.053e-3089 0.1082-2123466 2 28.6353-60385 0.es:1697752E+01 ( 46.199eV)598 0.1294390E940272194.859eV)0 0.8u 2301E+01 ( 38 V)0 0.1360968E+01 ( 34.115eV)0 08543E+01)0 1 ( 34.342eV)0 0.1349421E53723 20459e410831 0.8053377E4035n1 28.614eV801 0 0.10.9108E394523 36.840eV)094 0.1295834E358624 28.614eV609 0.8826577E33253 38.6353V60260 0.43152871302( 2.614eV54 50 0.10.9108E293644 270757eV542 0.7502527E+6769 36.008eV4.496 0.4315287124826 36.008eV38967 0.7502527E170428 36.008eV10840 0.27947451052148 210357eV)063E 0.27947451051616 210357eV)06 0. -727E020E1 36.077eV)0759 -0.8320860E006083 36.840eV75377 0.95880579993026 28.6353V)01 3 0.2794745n76621 11.411eV675 0.80737539478734 20.053eV547 3 0.2794745n3720+2 20.053eV5050 -0.240312489E9E99 8.561eV40325 0.80737538896336 28.6353V402 8 0.31468518526481 20.053eV302 0.75025278337354 7.937eV)0687 0.80737537974766 28.6353V)07 0.95880577718664 11.411eV10004 0.30124777520704 11.411e257465 0.30124777503589 5 33 = 2777em4524 0.1018-217321628 = Ooptim)099( 0. --471 00687 2.264e-305 0 0.2794-212206506 28.6353-6000 0.es:1697752E+01 ( 46.199eV)599 0.1294390E940357725.859eV)0 0.8u 1E+01 ( 38 V)0 0.1360968E+01 ( 34.115eV)0 08543E+01)0 1 ( 34.342eV)0 0.1349421E4911 280459e404658 0.10.9108E39291 36.077eV)09 0 0.10.9108E378761 340693eV)050 0.1804222E(3600 220459e3603 5 0.3012477E(3600 220459e3603 5 0.3012477E293 51 20.008eV54191 0.8053377E2645 2.614eV40411 0.8053377E2645 0 2.614eV40411 0.8053377E262990 2.614eV403 0.37734481E5E920 2.614eV11)06 0.8053377E+52285 280357eV)0634 0.2794745102(552 36.840eV800 0. -727E022092 11.614eV70813 0.1082604E011493 36.840eV75520 0.10.9108E011493 36.840eV75520 0.10.91089605216 28.6353V6013b 0.80737539605210 28.6353V6013b 0.80737539588303 34.830eV67091 0.80533778703717 20.053eV3068 0.23206678703713 20.053eV3068 0.2320667865970 2.264eV30564 0.9035516829250b 34.830eV20565 0.807375380 526 36.271e21083 0.377344880 2634 36.271e210831 0.377344880 2631 36.271e210831 0.37734487562315 11.411e2575 0.9708327439317 2.264eV10955 0.8073753343 196 7.937eV)03 0.1200891343 194 7.937eV)03 0.12008913401786 7.937eV)0257 0.88265773332150 11.411eV)0067 0.7502527255017 20.053eV)09 0 0.27947452550164 20.053eV)09 0 0.27947452399853 20.053eV)0530 0.43152871933 42 E-13 ( V5426 0.9588057155E971 11.411eV47223 0.2794745155E967 11.411eV47223 0.27947458419955 -6.777eV)0291 0.8053-11E476752 -6.777e-21946 0.3773-47E119E73 20.053e-30045 0.3773-47E119E75 20.053e-30045 0.3773-4720E1716 28.6353-5047 0.es:1697752E+01 ( 46.199eV)600 0.1294390E940443 55.859eV)0 0.8u 6543E+01 ( 38 V)0 0.1360968E+01 ( 34.115eV)0 08543E+01)0 1 ( 34.342eV)0 0.1349421E46538 28.614eV)08 0. -7271416665 320693eV8055 0.4315287135101 36.077eV6073 0.1020315E(3923 38.6353V60443 0.1082604E304782 28.008eV545 0.90355161+90953 200459e30112( 0.1286446E2 893 36.008eV408 0.7502527E+7269 36.008eV4.6 0.7502527E+1617 220459e3)00 0 0.10.91081169592 11.614eV)08 6 0.8053377E+5897 220459eV808 0. -727E030718 210357eV)004 0.1295834E018344 2.840eV75711 0.8053377E007865 34.902eV)042 0. -7279949209 19.706eV)00 0.1288598993798926016 -6.777em20,29 0. --21E465035 28.6353-3098 0.1295-2117 3 2.264e-4.799di2iesesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont601 602 60rillou i76notemratc! 0 pseudopotmeninalis not604p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 950025 -603 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 106780 - 33 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 936596 -603 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat101320 - 33 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) 1489 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)601 0.1294390E940528786.859eV)0 0.8u 9388E+01 ( 38 V)0 0.1360968E+01 ( 34.115eV)0 08543E+01)0 1 ( 34.342eV)0 0.1349421E46538 28.614eV)08 0. -7271451797 19.614eV)050 0. -7271416665 320693eV8055 0.4315287135101 36.077eV6073 0.1020315E(04781 20.008eV545 0.90355161+90953 200459e30112( 0.1286446E2 893 36.008eV408 0.7502527E+7269 36.008eV4.6 0.7502527E+1617 220459e3)00 0 0.10.91081169592 11.614eV)08 6 0.8053377E+5897 220459eV808 0. -727E030717E210357eV)004 0.1295834E018344 2.840eV75711 0.8053377E007865 34.902eV)042 0. -7279949209 19.706eV)00 0.128859899379<7E34.830e2)004 0.1288598952 849 19.706eV54927 0.88265779E74695 1.271eV4096 0. -7279044945 1.271eV40 1 0.12885988647623 20.053eV30532 0.1020315849 E8b 34.830eV)011E 0.80737538E4567 2.264eVon710 0.73345848E8 61 20.053eV20263 0.27947458E+497 2.264eVon055 0.80737538073 36 28.6353V)09 0.88265777808 81 36.271e210249 0.97083274179 02 34.830eV113 0.12885983842(55 22.271eV67457 0.88265773499677 34.830eV)0523 0.27947453496868 28.6353V905 0. -7273052662 28.6353V803 7 0.7502527279033 2.264eV705 3 0.27947452323012 34.830eV)0321 0.80737532E11473 20.053eV54706 0.80533772 8200 11.411eV58665 0.80737531798453 20.053eV408 0 0.10.9108E270573 20.053eV37457 0.8826577E02775 2.264eV)079 0.1295-216294567 = Ooptim)071 0.128857>8926022 -6.777em20,29 0. --21E465036 28.6353-3098 0.1295-2117 3 2.264e-4.799di2ies:1697752E+01 ( 46.199eV)602 0.1294390E940614317.859eV)0 0.8u 1731E+01 ( 38 V)0 0.1360968E+01 ( 34.115eV)0 08543E+01)0 1 ( 34.342eV)0 0.1349421E4911 280459e404658 0.10.9108E39291 36.077eV)09 0 0.10.9108E378761 340693eV)050 0.1804222E(3600 220459e3603 5 0.3012477E(3600 220459e3603 5 0.3012477E293 51 20.008eV54191 0.8053377E2645 2.614eV40411 0.8053377E2645 2.614eV40411 0.8053377E26298 36.008eV403 0.37734481E5E920 2.614eV11)06 0.8053377E+52285 280357eV)0634 0.2794745102(552 36.840eV800 0. -727E02209 2.614eV75813 0.1082604E011493 36.840eV75520 0.10.9108E011493 36.840eV75520 0.10.9108960521 11.411eV6713b 0.80737539605215 11.411eV6713b 0.80737539588302 19.706eV68091 0.80533778703713 20.053eV3068 0.23206678703710 20.053eV3068 0.2320667865970 28.837eV30564 0.903551682924959E-13 ( V20565 0.807375380 5273 11.411e21083 0.377344880 2634 36.271e210831 0.377344880 2630 36.271e210831 0.3773448756231 2.264eV575 0.9708327439317 28.837e110955 0.8073753343 196 7.937eV)03 0.1200891343 196 7.937eV)03 0.12008913401788 28.6353V90257 0.8826577333214 2.264eV)0067 0.7502527255017 20.053eV)09 0 0.27947452550168 20.053eV)09 0 0.27947452399854 20.053eV)0530 0.43152871933 36 28.6353V5426 0.9588057155E968 20.053eV47223 0.2794745155E967 11.411eV47223 0.27947458419988 -6.777eV)0291 0.8053-11E476758 -6.777e-21946 0.3773-47E119E74 2.264e-30045 0.3773-47E119E75 20.053e-30045 0.3773-4720E1716 28.6353-5047 0.es:1697752E+01 ( 46.199eV)603 0.1294390E940699847.859eV)0 0.8u 5756E+01 ( 38 V)0 0.1360968E+01 ( 34.115eV)0 08543E+01)0 1 ( 34.342eV)0 0.1349421E53723 20459e410831 0.8053377E4035n1 28.614eV801 0 0.10.9108E394523 36.840eV)094 0.1295834E358624 28.614eV609 0.8826577E332531 28.614eV60260 0.43152871302( 0 2.614eV54 50 0.10.9108E293644 270757eV542 0.7502527E+6769 36.008eV4.496 0.431528712482 0 2.614eV38967 0.7502527E170428 36.008eV10840 0.27947451052148 210357eV)063E 0.27947451051614 2.614eV)06 0. -727E020E1 36.077eV)0759 -0.8320860E006083 36.840eV75377 0.95880579993036 28.6353V)01 3 0.2794745n766221 34.830eV675 0.80737539478734 20.053eV547 3 0.2794745n3720+4 20.053eV5450 -0.240312489E9E7 28.837eV40325 0.8073753889631 2.264eV402 8 0.3146851852647 2.264eV302 0.7502527833735b 34.830eV20687 0.8073753797476 2.264eV177 0.95880577718666 28.6353V)0004 0.30124777520703 20.053eV84465 0.3012477750350 2.264eV574 0.3012057+461963 2.264eV20142 0.3773111E6E3337 34.830eV)08 0.75025273338206 7.937eV)008 0.2320667 E8 845 28.6353V8065 0.3773111E0E+694 28.6353V8019 0.9708327(769037E28.6353V)053 0.80737532744785 28.6353V)046( 0.12864462320663 20.053eV)031 0.4698324E853663 20.053eV540 4 0.10141991807281 11.411eV4790 0.1804222E(37667E28.6353V30640 0.18042227453 76 -6.777eV)002 0.108257>89 4792 -62777em4524 0.1018-217321618 = Ooptim)099( 0. --471 00685 20.053e-305 0 0.2794-212206501 34.830e-6000 0.es:1697752E+01 ( 46.199eV)604 0.1294390E940785378.859eV)0 0.8u ( 38.0 ( 38 V)0 0.1360968E+01 ( 34.115eV.13562478543E+01)0 1 ( 34.342eV)0 0.1349421E567958 36.008e4)0667 0.8073753E5E4396 270459e410200 0.2794745E389393 200459e3)08 8 0.31468511366798 210357eV7.1 3 0.27947451342561 28.614eV60533 0.1082604131(522 340693eV017 0. -727E29416 36.008eV012 0. -727E26336 36.008eV4.3 0.9708327E242678 210357eV3081 0.4698324E20895 270757e32089 0.1082604E07(765 34.902eV9 0.4621923E 62171 20.840eV80903 0.1082604E003974 2.840eV7532 0.43152871000 80 270459eV)0225 0.80737539904230 28.6353V6095 0.95880579722b52 19.706eV68455 0.80737539622240 28.6353V6018 0.232066793882 9 19.706eV5454 0.129583489E645 7.937eV4.263 0.27947458601136 28.6353V30405 0.30124778521 7 34.830eV301 0.73345848 35843 34.830eVon955 0.8073753 938716 28.6353V)0603 0.10826047633656 12.532eV007 2 0.10826047353096 12.532eV00000 0.279474571108809E-13 ( 1903 0 0.46219234399522 34.830eV11902 0.80882663860462 2.264eV675 0.903551632359 8 28.6353V8080 0. -727(104109 28.6353V8044 0.10060882949 1 34.830eV80027 0.88265772860122 28.6353V70783 0.27947452677962 28.6353V70287 0.80737532E5E19 2.264e 54854 0.903551620742809E-13 ( V54640 0.10.9108E760349 28.6353V4779 0.431528711369<0 20.077eV)00 0 0.10.91087833805E-6.777eV)01 0.75025276794264 -62814eV)0185 0.3012-473144051 -6.777e-21856 0.3773-47E43 523 20.053e-3089 0.1082-2123466 3 20.053e-60385 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont60 606 60ectmoesd80notemratc! 0 pseudopotmeninalis not608p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 96 30 -603 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 3 3808 = 33 ( -04 1968E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 382040 - 33 ( -04 1968E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat3 833 = agrange Mult68E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)605 0.1294390E940870 ( .859eV)0 0.8u ( 38 ( 38 V)0 0.1360968E+01 ( 34.115eV8543E+018543E+01)0 1 ( 34.342eV)0 0.1349421E580068 210357e4)0996 0.4315287149179 270459e4045 0 0.10.9108E361857 210357eV7.058 0.10.9108E361857 210357eV7.058 0.10.9108E357 91 28.614eV60953 0.1082604E304414 280693eV01495 0.3012477E29450 36.008eV54226 0.8053377E254264 280693eV44131 0.8053377E254264 280693eV44131 0.8053377E253 5 36.008eV4.103 0.1082604E064054 2.614eV)0955 0.8073753E064053 2.614eV)0955 0.8073753E003555 34.902eV)03 8 0.3146851100236 36.077eV)02 0. -7279939913 34.830eV)0048 0. -7279939911 22.271e2)0048 0. -7279835136 28.6353V60763 0.90355168852 36 28.6353V40) 0.11606478852 35 28.6353V40) 0.1160647853 940 20.053eV3023 0.11606478530881 20.053eV30214 0.10.910883E5203 34.830eVon627 0.88265777916995 12.532eV)0543 0.88265777916994 12.532eV)0543 0.88265777079 7 1.271eV97 64 0.90355166844566 28.6353V80625 0.30124774289673 2.264eV106 0.1288598397580 28.837e1eV810 0.2794745E456247 34.830eV)040 0.90355163o54129 28.6353V80583 0.27947453046581 34.830eV8029 0.4315287249E9E6 8.837eV60786 0.7502527249E9E5 8.837eV60786 0.75025272400734 20.053eV)0533 0.10826041837725 12.532eV 0+E 0.1295834E837724 12.532eV 0+E 0.12958349035110E-6.777eV)0459 -0.83208609035 45E-6.777eV)0459 -0.8320860E116E35 - 0814eV)0304 0.3012477E116057 - 0814eV)0304 0.3012-21E5125<1 28.6353-45116utnpu629-21+431055 20.053e-60615 0.es:1697752E+01 ( 46.199eV)606 0.1294390E960083515.859eV)0 0.8u )0 0)0 0455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E646861 28.614e440814 0.10.9108E62734 38.6353440283 0.27947451348 5 20.077eV60703 0.1082604E3225 2.614eV54990 0.43152871306351 20.008eV54548 0.43152871306351 20.008eV54548 0.43152871306351 20.008eV54548 0.43152871306351 20.008eV54548 0.4315287127120 36.008eV405 0.4621923E25 46 36.008eV40038 0. -7279811395 11.411eV67698 0. -7279811394 11.411eV67698 0. -7279811392 11.411eV67698 0. -7279811377 11.411eV67698 0. -72796 7 1 28.837eV64224 0. -72796 7 14 28.837eV64224 0. -7279185487 28.6353V40995 0.3012477911 55 2.264eV407 0 0.10.9108911 545 1.271eV407 0 0.10.91088875240 28.6353V41E51 0.10.91088875238 28.6353V41E51 0.10.91088875232 28.6353V41E51 0.10.91088875223 20.053eV41E51 0.10.91088628996 28.6353V30481 0.10.91086763006 28.6353V80403 0.10826046683465 28.6353V80187 0.80737533635251 11.411eV958 0.46219233635248 28.6353V908 0.46219233630213 34.830eV908 0.97083273352280 11.411eV)012 0.75025273352272 11.411eV)012 0.75025273E+7251 34.830eV80510 0.43152871934982 E-13 ( V54265 0.4315287193497 2.264e 54265 0.43152871934974 2.264e 54265 0.43152871934972 E-13 ( V54265 0.4315287617 801 -6.777eV)0681 0.4315287617 801 -6.777eV)0681 0.4315287617 787E-6.777eV)0681 0.4315287617 780E-6.777eV)0681 0.4315-21E925653 20.053e-57240 0.2794-212233448 28.6353-600 0.es:1697752E+01 ( 46.199eV)607 0.1294390E960169046.859eV)0 0.8u )763E+01)0 0455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E59729 36.077e434465 0.3012477E54 30 200357e4)0159 -0.8320860EE45324 28.614eV606 8 0.31468511344667E28.614eV60591 0.8053377E34 527E28.614eV604 0.9708327E3206 5 20.077eV57938 0.43152871275748 36.008eV4071 0.4698324E262888 36.008eV4.365 0.3012477E257424 280693eV44217 0.95880571255257 210357eV4115 0.1082604E016965 34.902eV)06 0.12885989932566 28.63532)002 0.10826049789492 11.411eV6763 0.116064796 7635 11.411eV67226 0.8053377958867 20.053eV6809 0.46219239538138 28.6353V50955 0.80737539 64253 20.053eV 10 0.4315287926078b 34.830eV542 0 0.4315287910811 2.264eV40785 0.30124779037130 28.6353V41591 0.8053377 837263 20.053eV41048 0. -727882 94 11.411eV40000 0.27947458713816 2.264eV307 2 0.10203158464562 34.830eV30033 0.10826046884207 34.830eV80733 0.10826046805574 2.264e180510 0.2794745E87750b 34.830eV6755 0.95880573550288 28.6353V9066 0.95880573480 91 11.411eV95402 0.80882663346201 11.411eV9510 0. -727(27 19 11.411eV8090 0.43152872961268 28.6353V8005 0.10826042294284 20.053eV)0243 0.88265772213596 8.837eV60020 0.10.9108E798489 28.6353V478 0 0.10.9108E701097 11.411eV47629 0. -7279096278 -6.777eV)04 0.80737538021062 -6.777eV)0183 0.279474537E (40E-6.777eV)0010 0.43152872563026 -6.777e 08697 0.4315-21E89815 2.264e-01165 0.3773-472205492 28.6353-600+E 0.es:1697752E+01 ( 46.199eV)608 0.1294390E960254576.859eV)0 0.8u 8713E+01)0 0455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E53 38 270459e410807 0.8073753E482306 270459e45333 0.1020315E(68823 210357eV7.248 0.43152871358515 20.077eV60967 0.7502527E332233 20.077eV60252 0.156764913E503 37.257eV)078 0.23206671285732 11.614eV45987 0.8073753E264524 280693eV44410 0.43152871220220 280693eV302 0.23206671204265 320693eV2V.13 0.1082604E05026 220459eV80570 0.4621923E 08865 34.902eV)0453 0.1082604E 05352 11.614eV7035b 0.8073753964014 28.837eV642 0.7502527960215 2.264eV6112( 0.1286446947ot40 34.830eV547 2 0.10826049401468 28.6353V50583 0.279474592( 027 20.053eV53277 0.43152879101954 11.411eV407 0.37734488938103 20.053eV4132 0.75025278840229 8.561eV400 6utnpu6294728789455 20.053eV3090 0.1804222861 45 2.264eV30440 0.2794745811 863 34.830eVon095 0.3012477720850 2.264e1906 0. -7277135992 28.63531904 0.3012057+064151 34.830e110059 -0.832086036 3064 20.053eV90903 0.27947453330483 34.830eV90063 0.128644630 8131 34.830eV8032 0.75025273033695 28.6353V8025 0.80737532714921 34.830eV703 0.7334584269E7 1 34.830eV70325 0.301247726074 8 28.6353V7n095 0.3012477E7 28809E-13 ( V47852 0.15676491615216 28.6353 45395 0.3012477E14245 7.937eV)010 0.11606479652140E-6.777eV)0627 0.88265775417515 -62814eV)0147 0.8073-21E419264 -6.777e-21386 0.3773-47E815 5 7.937e-4594( 0. --472121950 8.837e-5077 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont60 610 611 612p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 378563 = agrange Mult68E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 791E35 - 03 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 72E146 -603 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 patult695 - 03 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)609 0.1294390E960340107.859eV)0 0.8u 2301E+01)0 0455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E482053 2.614e45332( 0.1286446E4 33 270459e40414 0.1020315E(67753 210357eV7.219 -0.8320860EE54254 28.614eV6085 0.9588057E31E332 340693eV01683 0.27947451305491 20.008eV54525 0.3012477E29297 28.008eV5418 0.2320667126868 36.008eV40523 0.279474514 1234 270757eV)0633 0.10826041E59735 320693eV1755 0.1082604E058430 270757eV)08 0.7502527E040533 2.614eV)031 0.4698324E025105 34.902eV)089 0.12958349.13352 19.706eV6858 0.12958349.61493 36.706eV68563 0.12864469650831 34.830eV6726 0.95880579375723 20.053eV 513 0.2794745n363346 20.053eV 470 0.46219239104765 1.271eV407 0. -7278846643 20.053eV410 0.12885988752280 11.411e2308 0. -7278582041 34.830eV30353 0.1082604837120 36.830eVon770 0.46219237882663 20.053e210450 0.1804222765617 20.053e2538E4 0.18042227604313 20.053eV84693 0.11606474175641 34.830e110363 0.1286446376962b 34.830e10025 0.10826043E30404 28.6353V8050 0.18042223051492 28.6353V803 0.2320667 041313 20.053eV8028 0.23206672779595 28.6353V)0564 0.90355162712853 20.053eV71382 0.15676492400124 8.837eV)053E 0.1295834E858063 20.053eV540 6utnpu6294721650911 11.411eV474 0.46219231355541 34.830eV30689 -0.8320860E13 48 28.6353V)00 0 0.2794-2129 45 5 -6.777e-21800 0.2794-215401755 -6.777e-10470 0.2794-211679793 36.706e-45571 0.4315-21E983274 2.264e-58397 0.es:1697752E+01 ( 46.199eV)610 0.1294390E960425638.859eV)0 0.8u 1E+01)0 0455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E45E011 320693eV9048 0.23206671450177 19.614eV)0462 0.1006088E337072 11.614eV6838 0.23206671326543 20.077eV6009 0.1295834E291605 28.008eV5414 0.1295834E291054 2.614eV541 0.7502527E+8E582 36.008eV4087 0.232066712625 7 36.008eV4.3 5 0.3012477E21427 220459e3)0042 0.37731111E59985 320693eV17565 0.3012477E03757 36.840eV80234 0.27947451035962 36.840eV80190 0.43152871026505 34.902eV)0933 0.1082604E 06752 11.614eV70395 0.301247799 4014 28.837eV71E41 0.12958349.87533 36.706eV68633 0.10826049683951 34.830eV67352 0.15676499268885 20.053eV5322 0.75025279E53753 20.053eV41900 0.27947458721210 11.411e230732 0.10203158458953 20.053eV)000 0.18042228333042 34.830eV)06 0. -727818 326 28.6353V)02 1 0.8053377 140826 28.6353V)0152 0.15676498136 3 36.830eVonE41 0.1295834778 97 28.837eV1019 0.97083274189461 34.830e11040 0.43152873842 9 28.837e167457 0.88265773482250 11.411eV)04 0. -7273480555 20.053eV)04 1 0.807375327 3231 34.830eV70465 0.30124772485355 8.837eV60763 0.12864462397745 8.837eV60525 0.30124772106391 22.271eV54732 0.102031520+3868 28.6353V50453 0.1082604E775078 20.053eV47830 0.43152871578 5 20.053eV47296 0.4315287133809 2.264e 30641 0.4315-216461406 -6.777e-1075 0.1082-219149200E-6.777em20,90 0.2794-21149127 20.053e-4005 0.1082-211790833 36.706e-458 0.es:1697752E+01 ( 46.199eV)611 0.1294390E9605E1168.859eV)0 0.8u 6543E+01)0 0455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E440277 19.614eV)0 0.4621923E4 1960 280693eV8469 0.23206671302931 20.008eV544 5 0.3012477E288953 200459e30107 0.2320667128895 270757e30107 0.23206671270351 20.008eV455 0.37734481263901 20.008eV453 3 0.279474512 3233 200459e337830 0.431528712 3233 200459e337830 0.43152871199307 19.614eV21635 0.3012477E037450 270757eV)023E 0.27947451022418 210357eV708 0.3252529E01650b 34.902eV)066 0.9588057101650b 34.902eV)066 0.95880571001051 34.902eV)0240 0.18042229776273 11.411e260603 0.1082604977625 2.264eV61603 0.10826049352412 34.830eV 449 0. -727906 17 28.6353V4067 0.23206678668410 11.411e2305 0.7334584866840 2.264eV305 0.7334584850882 28.837eV30154 0.90355168E58943 34.830eVon2 0.75025278E05822 34.830eV)0057 0.88265778E0581 20.053eV20057 0.88265777867046 28.6353V)0407 0.80737534080530 28.63531101 0.2320667 8 8 94 11.411e167445 0.2320667 8 8 93 11.411e167445 0.2320667 72405 28.837e167134 0.2794745245 7609E-13 ( V64688 0.27947452207192 34.830eV)000 0. -7272207190 34.830eV)000 0. -727209 489 28.6353V5071 0.12880571965629 28.6353V50340 0.27947451825298 20.053eV47967 0.7502527E825298 20.053eV47967 0.7502527E567505 20.053eV47265 0.3773-479688421E-6.777em20636 0.3773-47E252946 28.6353-30409 0.3773-47E252947 28.6353-30409 0.3773-47E54630 2.264e-402 8 0.es:1697752E+01 ( 46.199eV)612 0.1294390E96059669 .859eV)0 0.8u 9388E+01)0 0455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E442371 320693eV90249 0.9708327E440277 19.614eV)0 0.4621923E302930 2.614eV54 55 0.3012477E288953 200459e30107 0.23206671288953 200459e30107 0.23206671270350 2.614eV405 0.37734481263901 20.008eV453 3 0.279474512 3235 320693eV37830 0.431528712 3233 200459e337830 0.43152871199307 19.614eV21635 0.3012477E037450 270757eV)023E 0.2794745102242b 34.902eV)08 0.3252529E01650b 34.902eV)066 0.9588057101650b 34.902eV)066 0.95880571001051 34.902eV)0240 0.1804222977625 2.264eV61603 0.1082604977625 2.264eV61603 0.10826049352412 34.830eV 449 0. -727906 17 28.6353V4067 0.2320667866840 2.264eV305 0.73345848668408 2.264eV305 0.7334584850882 2.264eV30154 0.90355168E5895b 34.830eV202 0.75025278E0581 20.053eV20057 0.88265778E05814 20.053eV20057 0.88265777867046 28.6353V)0407 0.80737534080534 11.411e1101 0.2320667 8 8 95 22.271eV67445 0.2320667 8 8 94 11.411e167445 0.2320667 724055 22.271eV67134 0.2794745245 7609E-13 ( V64688 0.27947452207192 34.830eV)000 0. -7272207191 34.830eV)000 0. -727209 486 28.6353V5471 0.128805719656 b 34.830eV50340 0.27947451825298 20.053eV47967 0.7502527E825298 20.053eV47967 0.7502527E567508 20.053eV47265 0.3773-479688424E-6.777em20636 0.3773-47E252946 28.6353-30409 0.3773-47E252947 28.6353-30409 0.3773-47E54631 20.053e-402 8 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont61rillou i76notemratc! 0 pseudopotmeninalis not614illou i76notemratc! 0 pseudopotmeninalis not61 616p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 07852 -633 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 104065 -633 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= E11635 -633 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat104678 = 33 ( -04 1998E+02) 89408error(afnte)= 0213163 =133 ( -0420000E+02) 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)613 0.1294390E96068 30.859eV)0 0.8u 1731E+01)0 0455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E45E011 320693eV9048 0.23206671450177 19.614eV)0462 0.1006088E337072 11.614eV6838 0.23206671326543 20.077eV6009 0.1295834E291605 28.008eV5414 0.1295834E291053 200459e3011 0.7502527E+8E582 36.008eV4087 0.232066712625 8 36.008eV4.3 5 0.3012477E21427 220459e3)0042 0.37731111E59985 320693eV17565 0.3012477E037601 20.008eV)0235 0.3012477E035940 270757eV)0190 0.43152871026505 34.902eV)0933 0.1082604E 06752 11.614eV70395 0.301247799 4017E34.830e2)0E41 0.12958349.87535 11.411eV67633 0.10826049683950 28.6353V60352 0.15676499268891 34.830eV5322 0.75025279E537609E-13 ( V41900 0.2794745872120 2.264eV30732 0.10203158458951 20.053eV3000 0.18042228332976 28.6353V)06 0.8073753818 326 28.6353V)02 1 0.8053377 140828 28.6353Von152 0.15676498136 959E-13 ( V20E41 0.1295834778 972 34.830eV1019 0.97083274189462 34.830eV1140 0.43152873842801 11.411e167457 0.88265773482252 11.411eV)04 0. -7273480555 20.053eV)04 1 0.807375327 3231 34.830eV70465 0.30124772485355 8.837eV60763 0.12864462397745 8.837eV60525 0.30124772106389 28.6353V50732 0.102031520+3869 28.6353V50453 0.1082604E775082 E-13 ( V47830 0.43152871578 5 20.053eV47296 0.43152871338095 20.053eV30641 0.4315-216461397 -6.777e-1075 0.1082-219149201E-6.777em20,90 0.2794-21149127 20.053e-4005 0.1082-211790835 20.053e-408 0.es:1697752E+01 ( 46.199eV)614 0.1294390E96076 760.859eV)0 0.8u 5756E+01)0 0455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E48205 270459e40432( 0.1286446E4 335 270459e40414 0.1020315E(67753 210357eV7.219 -0.8320860EE54254 28.614eV6085 0.9588057E31E332 340693eV01683 0.27947451305492 28.008eV54525 0.3012477E29297 36.008eV0118 0.2320667126868 36.008eV40523 0.279474514 1234 270757eV)0633 0.10826041E5973 220459e31755 0.1082604E058430 270757eV)08 0.7502527E04053 220459eV8031 0.4698324E025103 36.840eV7589 0.12958349.13360 28.6353V6058 0.12958349.6149 28.837eV64563 0.12864469650832 19.706eV6826 0.95880579375724 20.053eV54513 0.2794745n363344 20.053eV54470 0.46219239104755 1.271eV407 5 0.80737538846635 28.6353V40) 0.12885988752281 20.053eV308 0. -727858203 2.264eV30353 0.10826048371193 34.830eVon770 0.4621923788264 11.411eV10450 0.1804222765614 11.411eV538E4 0.18042227604299 8.561eV84693 0.11606474175638 28.6353110363 0.12864463769614 11.411e16725 0.10826043E30394 28.6353V8050 0.18042223051481 34.830eV803 0.2320667 041306 7.937eV8028 0.23206672779591 34.830eV70564 0.90355162712851 34.830eV703 2 0.15676492400131 34.830eV)053E 0.1295834E858061 22.271eV540 6utnpu6294721650904 28.6353V474 0.46219231355538 28.6353V)0689 -0.8320860E13 48 28.6353V)00 0 0.2794-2129 4533 -6.777e-21800 0.2794-215401745 -6.777e-10470 0.2794-211679792 28.6353-45571 0.4315-21E983272 28.6353-58397 0.es:1697752E+01 ( 46.199eV)615 0.1294390E960853291.859eV)0 0.8u ( 38.0)0 0455V)0 0.1360968E+01 ( 34.115eV.1356247)0 04281 ( 34.342eV)0 0.1349421E550656 120357e4)0196 0.43152871526 56 120357e41752( 0.1286446E(68823 210357eV7.248 0.43152871358515 20.077eV60967 0.7502527E332233 20.077eV60252 0.156764913E503 37.257eV)078 0.23206671285731 20.008eV45987 0.8073753E264524 280693eV44410 0.43152871220220 280693eV302 0.23206671204265 320693eV2V.13 0.1082604E050265 280357eV)0570 0.4621923E 08865 34.902eV)0453 0.1082604E 05352 11.614eV7035b 0.80737539640147 11.411eV672 0.7502527960215 2.264eV6112( 0.1286446947ot40 34.830eV547 2 0.10826049401467 20.053eV53583 0.279474592( 025 20.053eV53277 0.43152879101952 28.6353V417 0.37734488938103 20.053eV4132 0.75025278840229 8.561eV400 6utnpu6294728789458 2.264eV3090 0.1804222861 460 11.411e230440 0.2794745811 863 34.830eVon095 0.3012477720850 2.264e1906 0. -7277135991 2.264e1904 0.3012057+064152 34.830eV11059 -0.832086036 3063 34.830eV90903 0.27947453330483 34.830eV90063 0.128644630 8132 28.6353V8032 0.75025273033696 7.937eV8025 0.80737532714922 28.6353V703 0.7334584269E7 3 20.053eV71325 0.301247726074 2.264eV70095 0.3012477E7 2878 20.053eV4785 0.9588057E615216 28.6353 45395 0.3012477E142458 28.6353V)010 0.11606479652154E-6.777eV)0627 0.88265775417644 -62814eV)0147 0.8073-21E419220 -6.777e-21386 0.3773-47E815 55 20.053e-4094( 0. --472121949 28.6353-5077 0.es:1697752E+01 ( 46.199eV)616 0.1294390E96093882 .859eV)0 0.8u ( 38 )0 0455V)0 0.1360968E+01 ( 34.115eV8543E+01)0 04281 ( 34.342eV)0 0.1349421E60103 220459e430567 0.7502527E588115 220459e43021 0.4698324EE45323 20.077eV606 8 0.31468511344667E28.614eV60591 0.8053377E34 527E28.614eV604 0.9708327E3206 5 20.077eV57938 0.43152871275748 36.008eV4071 0.4698324E262887 36.008eV4.365 0.3012477E257424 280693eV44217 0.95880571255256 36.008eV4015 0.1082604E016965 34.902eV)06 0.12885989932563 34.830eV)002 0.10826049789492 11.411eV6763 0.116064796 7634 28.837eV64226 0.8053377958867 20.053eV6809 0.46219239538139 19.706eV54955 0.80737539 64253 20.053eV 10 0.43152879260770 34.830eV542 0 0.43152879108118 28.6353V41785 0.30124779037138 28.6353V41591 0.8053377 837261 28.6353V41048 0. -727882 95 28.6353V40)00 0.27947458713817 20.053eV307 2 0.10203158464561 20.053eV30033 0.1082604688421 20.053eV80733 0.10826046805574 2.264e180510 0.2794745E877501 11.411e16755 0.9588057355028 2.264eV)066 0.95880573480 91 11.411eV95402 0.80882663346203 34.830eV9010 0. -727(27 198 28.6353V8090 0.43152872961269 28.6353V8005 0.10826042294278 20.053eV)0243 0.88265772213596 8.837eV60020 0.10.9108E798486 28.6353 458 0 0.10.9108E701098 20.053eV47629 0. -7279096284 -6.777eV)04 0.80737538021143 -6.777eV)0183 0.279474537E (46E-6.777eV)0010 0.43152872563087 -6.777e 08697 0.4315-21E898158 28.6353-01165 0.3773-472205491 28.6353-600+E 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont61ectmoesd80notemratc! 0 pseudopotmeninalis not618ctmoesd80notemratc! 0 pseudopotmeninalis not61 620p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 98128 = 33 ( -04 198 2802) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 196962 -633 ( -04 198 2802) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 20353 -633 ( -04 198 2802) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat196095 -633 ( -04 198 2802) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)617 0.1294390E97.798394.859eV)0 0.8u )0 0)763E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E60103 220459e430567 0.7502527E59730b 34.902e434465 0.3012477EE45323 20.077eV606 8 0.31468511344667E28.614eV60591 0.8053377E34 528E28.614eV604 0.9708327E3206 5 20.077eV57938 0.43152871275748 36.008eV4071 0.4698324E262888 36.008eV4.365 0.3012477E257425E280693eV44217 0.95880571255256 36.008eV4015 0.1082604E016965 34.902eV)06 0.12885989932565 28.6353V)002 0.10826049789492 11.411eV6763 0.116064796 7635 11.411eV67226 0.8053377958867 20.053eV6809 0.46219239538139 19.706eV54955 0.80737539 64252 34.830eV 10 0.43152879260778 28.6353V502 0 0.43152879108118 28.6353V41785 0.30124779037129 8.561eV40591 0.8053377 837262 28.6353V41048 0. -727882 95 28.6353V40)00 0.27947458713817 20.053eV307 2 0.10203158464561 20.053eV30033 0.1082604688420 28.837e180733 0.10826046805574 2.264e180510 0.2794745E877499 8.561eV6755 0.95880573550288 28.6353V9066 0.95880573480 92 11.411eV)04 2 0.80882663346203 34.830eV9010 0. -727(27 198 28.6353V8090 0.4315287296126 11.411eV8005 0.10826042294284 20.053eV)0243 0.88265772213597E 8.837eV60020 0.10.9108E798489 28.6353V478 0 0.10.9108E701098 20.053eV47629 0. -7279096270 -6.777eV)04 0.80737538021075 -6.777eV)0183 0.279474537E (35 - 0814eV)0010 0.43152872563033 -6.777e 08697 0.4315-21E89815 2.264e-01165 0.3773-472205492 28.6353-600+E 0.es:1697752E+01 ( 46.199eV)618 0.1294390E97. 83925.859eV)0 0.8u )763E+01)763E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E58566 36.077e434140 0.27947451576 72 11.614e4)090 0. -727135655 36.077eV60914 0.10.9108E35655 36.077eV60914 0.10.9108E340777E28.614eV60485 0.3012477EE18620 280693eV57882 0.23206671280554 280693eV4484 0.1020315E259994 280693eV4428 0.1020315E238622 28.008eV307 0.90355161+38622 28.008eV307 0.90355161019495 34.902eV)0742 0.90355161019494 34.902eV)0742 0.90355169713827 11.411eV67433 0.10826049713822 11.411eV67433 0.10826049538693 20.053eV 956 0.80533779537592 20.053eV 953 0.2794745n340390 34.830eV54417 0.43152879121097 11.411eV40820 0.43152879121096 11.411eV40820 0.431528790E8799 8.561eV4059 0. -7279028 74 11.411eV405 0.37734488806005 20.053eV30963 0.9035516845 720 11.411e23001 0.4698324845 719 11.411e23001 0.4698324698446 2.264e19000 0. -727690299 20.053eV8078 0.2320667 886249 8.561eV675 0.80737533665051 11.411eV959 0.1288598345165 2.264eV)03 3 0.27947453 88163 34.830eV90220 0.43152873110 19 28.6353V80464 0.9035516277 196 28.6353 705 0 0.2794 462391827 11.411eV)0500 0.2794 462391826 11.411eV)0500 0.2794 461795990 34.830eV48887 0.2794 461795990 34.830eV48887 0.2794 468495741 -6.777eV)03 2 0.10203158495726 -6.777eV)03 2 0.10203152031548 -6.777e 08553 0.27947452031539 -6.777e 08553 0.2794-21E870707 34.830e-01090 0.2794-21217 17 28.6353-54926 0.es:1697752E+01 ( 46.199eV)619 0.1294390E97.969455.859eV)0 0.8u 8713E+01)763E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E539127 11.614e417882 0.2320667148520b 34.902e4 -045 0.3012477EE76 3 220459e370463 0.2794745136 585 320693eV74269 0.9708327E32930 220459e360173 0.27947451312713 200459e301721 0.8073753E291216 280459e3011 0.1020315E27 195E280693eV44572 0.23206671206 36.077eV2083 0.37734481194950 36.077eV20517 0.95880571 19104 2.614eV)0548 0.43152871025601 34.902eV)09 8 0.31468511006 85 34.902eV)037 0.12958349.66937 11.411eV6757 0.1295834956109 28.837eV64017 0.4315287954E582 36.053eV 964 0.90355169287801 34.830eV53274 0.90355169220333 20.053eV 090 0.43152879047745 8.837eV40620 0.4315287902465 2.264eV4055 0.10826048863745 8.837eV40120 0.4315287 839713 20.053eV400 4 0.90355168423598 28.6353Von92 0.75025278128477 11.411eV28119 0.75025277262033 20.053e19076 0.9588057717 78 2.264e190532 0.10203154030949 8.561eV67969 -0.832086036E4911 34.830eV9083b 0.80737533552207 34.830eV9066 0. -727(258249 28.6353V8086 0. -7272768877 34.830eV)053 0.80737532759977 34.830eV)0510 0.43152872681438 28.6353V7129 0.43152872455525 8.837eV60682 0.2320667196 39 2.264e 54345 0.23206671844090 34.830eV5000 0.1804222947o452 -6.777eV)057 0.12958348058145 -6.777eV)01 3 0.2794745n250255 -633 ( 0)25 0.3773-4714206 6 -6.777e-2138 0.1295-21178867 20.053e-4086 0.1295-212094143 34.830e-54698 0.es:1697752E+01 ( 46.199eV)620 0.1294390E980051986.859eV)0 0.8u 2301E+01)763E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E48581b 34.902e4 -031 0.8053377E435903 200459e390) 0.1288598E378138 280693eV745+E 0.1295834E365498 210357eV7.157 0.7502527E312631 20.008eV54719 -0.8320860EE0347 37.257eV)0413 0.1082604E29 41 36.008eV013 0.90355161+76 91 20.008eV45740 0.10.9108E195964 270757eV)0540 0.10.9108E16195 270757e31.619 -0.8320860E052314 2.614eV)0635 0.3012477E04329 220459eV80390 0.43152871026024 34.902eV)0920 0.43152879889734 28.837eV649 2 0.10203159873177 11.411eV6786 0. -7279589523 11.411e260095 0.30124779433648 28.6353V50670 0.43152879225171 34.830eV53103 0.10826049017825 8.837eV405 0 0.2794 46887655 2.264eV40155 0.80737538699919 11.411e23067 0.23206678587046 28.6353V3036 0.1295834831939 2.264eV)063 0.377344878 8658 2.264eV1.4 0 0.10.91087660953 20.053eV8484 0.12958347587832 19.706eV2164 0.97083274153719 11.411e110303 0.27947453759009 8.561eV67229 0. -7273E18551 11.411eV95030 0.43152873156839 28.6353V80590 0.43152873084491 34.830eV803 3 0.279474530E8793 20.053eV8026( 0.12864462418425 8.837eV60581 0.43152872134260 34.830eV508 8 0.31468512122277 34.830eV507 5 0.80737531953010 34.830eV50314 0.10.9108E 85882 E-13 ( Von955 0.80737538748263 -6.777eV)0381 0.4315-2129611 5 -6.777e-21806 0.3773-475240275 -6.777e-10426 0.3773-47E652877 34.830e-474 0.1082-211955746 28.6353-5032 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont621 622 62rillou i76notemratc! 0 pseudopotmeninalis not624p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 78 8 -603 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 816725 -603 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 86 370 -603 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat105905 -633 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)621 0.1294390E980140517.859eV)0 0.8u 1E+01)763E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E451798 210357eV9050 0. -7271448937 19.614eV)0428 0.43152871350020 280693eV6.73 0.1020315E(39230 280693eV6.44 0.1288598E304781 20.008eV545 0.90355161+90953 200459e30112( 0.12864461+78939 280693eV448 0.7502527E272698 36.008eV4.6 0.7502527E+1617 28.008eV300 0 0.10.9108E16959 270757e31.826 0.8053377E05897 220459eV808 0. -7271030718 210357eV8004 0.1295834E00 344 20.902eV)071 0.9588057100786 220459eV70426 0.3773604994920 2.264eV70) 0.12885989937913 34.830eV)0043 0.108260495+7849 28.6353V 927 0.4315287917468 2.264eV4096 0. -7279044945 8.837eV40603 0.27947458647622 11.411eV30532 0.10203158493171 34.830eV3011 0.95880578E45680 11.411e220 0.7502527818 16 28.6353V)0263 0.903551681 197 2.264eV)0055 0.80737538) 640 34.830eV11900 0.180422278 88 3 20.053eV11249 0.97083274179 03 34.830e1103 0.12885983842954 11.411e167457 0.88265773499677 34.830eV90523 0.27947453496867 34.830eV905 0. -7273 2664 28.6353V80307 0.80737532790337 34.830eV)05 3 0.27947452323021 8.837eV60321 0.43152872111474 2.264e 5474 0.10203152084204 2.264e 54665 0.3012477E798454 28.6353V478 0 0.10.9108E270563 34.830e 37457 0.88265771027758 28.6353V20 97 0.4315-216294572 -6.777e-1071 0.1288-218926023 -6.777e-20429 0.3773-47E465035 20.053e-35987 0.8073-21176374 20.053e-407 0 0.es:1697752E+01 ( 46.199eV)622 0.1294390E980226047.859eV)0 0.8u 6543E+01)763E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E440427 19.614eV)0196 0.4315287143968 36.008eV91176 0.7502527E315901 20.008eV508 8 0.3146851E30193 28.008eV54428 0.43152871301936 28.008eV54428 0.43152871275964 280693eV44721 0.8073753E271963 280693eV4461 0.7502527E+45887 36.008eV3790E 0.7502527E+45886 36.008eV3790E 0.7502527E+06360 36.077eV20827 0.8826577105646 36.077eV84748 0.31468511035811 20.008eV)018 0. -727103E872 36.840eV80133 0.1082604E 3E872 36.840eV80133 0.108260497 3152 19.706eV68567 0.43152879587716 28.6353V6 090 0.43152879587715 28.6353V6 090 0.43152879+06045 20.053eV53051 0.10.91088ult657 11.411eV40490 0.43152878609492 11.411eV34428 0.43152878609491 11.411eV34428 0.43152878468 43 34.830eV)004 0.80737538168 66 28.6353V)0220 0.27947458115870 2.264eV)0085 0.27947458115869 2.264eV)0085 0.27947457 487 28.837eV10456 0.8053377407939 28.837e1101 0.95880573844843 34.830e167462 0.10060883844842 34.830e167462 0.10060883735452 34.830e167165 0.3012477278 17 28.6353V)0586 0.7502527254E319 28.6353V649 5 0.7502527254E318 28.6353V649 5 0.75025272310531 34.830eV)0287 0.2794 46177297 20.053eV47825 0.3012477E500563 34.830e 40) 3 0.3012477E500562 34.830e 40) 3 0.3012477E2 0343 34.830e 37375 0.3773-479463612 -6.777e-20575 0.3773-471227801 34.830e-35341 0.4315-211227803 34.830e-35341 0.4315-211520b11 34.830e-45136 0.es:1697752E+01 ( 46.199eV)623 0.1294390E980311578.859eV)0 0.8u 9388E+01)763E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E440427 19.614eV)0196 0.4315287143968 36.008eV91176 0.7502527E315902 28.008eV548 8 0.3146851E30193 28.008eV54428 0.4315287130193 28.008eV54428 0.43152871275949 280693eV44721 0.8073753E271977 36.008eV4.603 0.2794745E+45886 36.008eV3790E 0.7502527E+45886 36.008eV3790E 0.7502527E+06360 36.077eV20827 0.88265771056468 210357eV80748 0.31468511035812 36.840eV8018 0. -727103E872 36.840eV80133 0.1082604E 3E872 36.840eV80133 0.108260497 3152 19.706eV68567 0.43152879587715 28.6353V6 090 0.43152879587714 28.6353V6 090 0.43152879+06049 28.6353V 051 0.10.91088ult654 11.411eV404 0.11606478609492 11.411eV34428 0.43152878609492 11.411eV34428 0.43152878468 41 20.053eV3004 0.80737538168 659E-13 ( V20220 0.27947458115872 34.830eV)0085 0.27947458115869 2.264eV)0085 0.27947457 487 11.411eV10456 0.80533774079399 11.411e1101 0.95880573844843 34.830e167462 0.10060883844843 34.830e167462 0.10060883735451 11.411e167165 0.3012477278 16 28.6353 70586 0.7502527254E318 28.6353V649 5 0.7502527254E318 28.6353V649 5 0.750252723105309E-13 ( V64287 0.2794 461772976 28.6353 45825 0.3012477E500564 28.6353V47) 3 0.3012477E500563 34.830e 40) 3 0.3012477E2 0345 20.053eV30375 0.3773-479463608 -6.777e-20575 0.3773-471227801 34.830e-35341 0.4315-211227805 34.830e-35341 0.4315-211520b13 36.706e-45136 0.es:1697752E+01 ( 46.199eV)624 0.1294390E98039 .859eV)0 0.8u 1731E+01)763E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E465388 210357eV9087 0. -7271448937 19.614eV)0428 0.4315287135001 36.008eV6.73 0.1020315E(39230 280693eV6.44 0.1288598E304781 20.008eV545 0.90355161+90953 200459e30112( 0.12864461+78939 280693eV448 0.7502527E272698 36.008eV4.6 0.7502527E+1617 28.008eV300 0 0.10.9108E16959 270757e31.826 0.8053377E058975 280357eV)08 0. -7271030718 210357eV8004 0.1295834E00 344 20.902eV)071 0.9588057100786 220459eV70426 0.37736049949224 20.053eV70) 0.12885989937911 20.053eV70)43 0.108260495+7850 34.830eV54927 0.43152879174693 20.053eV4096 0. -7279044945 8.837eV40603 0.27947458647610 11.411e230532 0.10203158493163 34.830eV)011 0.95880578E45651 20.053eV20 0.7502527818 27 11.411eV28264 0.90355168E05006 28.6353V)0055 0.80737538) 650 34.830eV11900 0.180422278 887 28.837eV10249 0.97083274179 03 34.830e1103 0.12885983842955 22.271eV67457 0.88265773499678 28.6353V90523 0.27947453496868 28.6353V905 0. -7273 2664 28.6353V80307 0.80737532790338 28.6353V715 3 0.27947452323019 28.6353V64321 0.43152872111475 20.053eV5474 0.10203152084205 20.053eV54665 0.3012477E798452 E-13 ( V478 0 0.10.9108E270566 28.6353 37457 0.88265771027757 28.6353V20 97 0.4315-216294551 -6.777e-1071 0.1288-218926029 -6.777e-20429 0.3773-47E465034 2.264e-35987 0.8073-211763739 28.6353-407 0 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont62 626 62ectmoesd80notemratc! 0 pseudopotmeninalis not628p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 09055 -633 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 10822 -633 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= E06231 -633 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat188630 -633 ( -04 198 2802) 89408error(afnte)= 0213163 =133 ( -0420000E+02) 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)625 0.1294390E98048263 .859eV)0 0.8u 5756E+01)763E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E48581b 34.902e4 -031 0.8053377E475 270459e404142 0.15676491378138 280693eV745+E 0.1295834E365498 210357eV7.157 0.7502527E312630 280693eV57719 -0.8320860EE0347 37.257eV)0413 0.1082604E29 41 36.008eV013 0.90355161+76 8 36.008eV4074 0.1288598E195964 270757eV)0540 0.10.9108E16195 270757e31.619 -0.8320860E052314 2.614eV)0635 0.3012477E043295 280357eV)0390 0.43152871026023 36.840eV75920 0.43152879889736 28.6353V6 9 2 0.10203159873260 28.6353V60867 0.43152879589523 11.411e260095 0.30124779433648 28.6353V50670 0.43152879225172 36.053eV 103 0.10826049017826 11.411eV405 0 0.2794 4688765609E-13 ( V41155 0.80737538699920 11.411e23067 0.23206678587046 28.6353V3036 0.12958348319400 2.264eV)063 0.377344878 8658 2.264eV1.4 0 0.10.91087660954 20.053eV8484 0.12958347587832 19.706eV2164 0.97083274153719 11.411e110303 0.27947453759009 8.561eV67229 0. -7273E18552 11.411eV)0030 0.43152873156839 28.6353V80590 0.43152873084491 34.830eV803 3 0.279474530E8793 20.053eV8026( 0.12864462418425 8.837eV60581 0.43152872134260 34.830eV508 8 0.31468512122276 28.6353V547 5 0.807375319530 2.264eV50314 0.10.9108E 85882 E-13 ( Von955 0.80737538748274 -6.777eV)0381 0.4315-2129611 7 -6.777e-21806 0.3773-475240274 -6.777e-10426 0.3773-47E652877 34.830e-474 0.1082-211955746 28.6353-5032 0.es:1697752E+01 ( 46.199eV)626 0.1294390E980568170.859eV)0 0.8u ( 38.0)763E+01455V)0 0.1360968E+01 ( 34.115eV.1356247)0 04281 ( 34.342eV)0 0.1349421E539127 11.614e417882 0.23206671525560 36.077e417503 0.2794745EE76 35 320693eV74463 0.2794745136 585 320693eV74269 0.9708327E32930 220459e360173 0.27947451312712 28.008eV54721 0.8073753E291216 280459e3011 0.1020315E27 196 36.008eV40572 0.23206671206 70 36.077eV2083 0.37734481194950 36.077eV2051 0. -7271019104 2.614eV)0548 0.43152871025601 34.902eV)09 8 0.31468511006 85 34.902eV)037 0.12958349.66936 28.6353V6 57 0.12958349561087 11.411eV67017 0.4315287954E581 34.830eV53964 0.90355169287801 34.830eV53274 0.90355169220334 20.053eV54090 0.43152879047744 11.411eV40620 0.43152879024661 28.6353V4155 0.10826048863747 11.411eV40120 0.4315287 8397209E-13 ( V410 4 0.90355168423601 20.053eV2092 0.75025278128477 11.411eV28119 0.75025277262034 11.411e19076 0.9588057717 79 20.053eV90532 0.10203154030951 11.411e167969 -0.832086036E4914 28.6353V9083b 0.80737533552207 34.830eV9066 0. -727(258249 28.6353V8086 0. -7272768878 28.6353V7153 0.80737532759968 28.6353V71510 0.43152872681414 28.6353V7129 0.43152872455527 11.411eV)0682 0.2320667196 398 28.6353V50345 0.23206671844091 22.271eV5400 0.1804222947o442 -6.777eV)057 0.12958348058166 -6.777eV)01 3 0.2794745n255 03 -633 ( 0)25 0.3773-471420663 -6.777e-2138 0.1295-211788673 36.706e-4586 0.1295-212094142 28.6353-58698 0.es:1697752E+01 ( 46.199eV)627 0.1294390E980653701.859eV)0 0.8u ( 38 )763E+01455V)0 0.1360968E+01 ( 34.115eV8543E+01)0 04281 ( 34.342eV)0 0.1349421E576 72 11.614e4)0907 0.7502527E576 72 11.614e4)090 0. -727135655 36.077eV60914 0.10.9108E35655 36.077eV60914 0.10.9108E340777E28.614eV60485 0.3012477EE18620 280693eV57882 0.23206671280554 280693eV4484 0.1020315E259994 280693eV4428 0.1020315E238622 28.008eV307 0.90355161+38622 28.008eV307 0.90355161019495 34.902eV)0742 0.90355161019495 34.902eV)0742 0.90355169713820 28.6353V60433 0.10826049713812 28.6353V60433 0.10826049538263 34.830eV53955 0.80737539538022 34.830eV53954 0.90355169340389 28.6353V 417 0.43152879121096 11.411eV40820 0.43152879121096 11.411eV40820 0.431528790E877 28.837eV4059 0. -7279028704 11.411eV40560 0.2794 468806002 11.411eV34963 0.9035516845 721 34.830eV3001 0.4698324845 722 11.411eV3001 0.4698324698446 2.264e19000 0. -7276902994 2.264e18078 0.2320667 88624 28.837e1675 0.80737533665043 34.830e 959 0.12885983451655 20.053eV)03 3 0.27947453 88161 11.411eV95220 0.43152873110 29 28.6353V80465 0.30124772 70503 34.830eV705 0 0.2794 462391826 11.411eV)0500 0.2794 462391816 11.411eV)0500 0.2794 461795998 20.053eV47887 0.2794 461795992 20.053eV47887 0.2794 468495753 -6.777eV)03 2 0.10203158495716 -6.777eV)03 2 0.10203152031 17 -6.777e 08553 0.27947452031559 -6.777e 08553 0.2794-21E870705 34.830e-01090 0.2794-21217 16 28.6353-50926 0.es:1697752E+01 ( 46.199eV)628 0.1294390E9905 3273.859eV)0 0.8u )0 08713E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E550656 120357e4)0196 0.43152871526 56 120357e41752( 0.1286446E(68823 210357eV7.248 0.43152871358515 20.077eV60967 0.7502527E332233 20.077eV60252 0.156764913E503 37.257eV)078 0.23206671285731 20.008eV45987 0.8073753E264524 280693eV44410 0.43152871220220 280693eV302 0.23206671204265 320693eV2V.13 0.1082604E05026 220459eV80570 0.4621923E 08865 34.902eV)0453 0.1082604E 05352 11.614eV7035b 0.80737539640147 11.411eV672 0.7502527960215 2.264eV6112( 0.1286446947ot40 34.830eV547 2 0.10826049401468 28.6353V50583 0.279474592( 025 20.053eV53277 0.43152879101952 28.6353V417 0.37734488938103 20.053eV4132 0.7502527884022 28.837eV400 6utnpu6294728789455 20.053eV3090 0.1804222861 460 11.411e230440 0.2794745811 863 34.830eVon095 0.3012477720850 2.264e1906 0. -7277135991 2.264e1904 0.3012057+064150 28.6353110059 -0.832086036 3065 20.053eV)0903 0.27947453330483 34.830eV90063 0.128644630 8131 34.830eV8032 0.75025273033696 7.937eV8025 0.80737532714920 34.830eV703 0.7334584269E7 0 34.830eV70325 0.301247726074 2.264eV70095 0.3012477E7 28 0 34.830eV47852 0.15676491615216 28.6353 45395 0.3012477E142457 11.411eV)010 0.11606479652150 -6.777eV)0627 0.88265775417470 -62814eV)0147 0.8073-21E419260 -6.777e-21386 0.3773-47E815 57 34.830e-4794( 0. --472121950 28.6353-5077 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont62 630 631 632p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 201 41 -633 ( -04 198 2802) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 196634 -633 ( -04 198 2802) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 200779 -633 ( -04 198 2802) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat891591 -603 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)629 0.1294390E990598 04.859eV)0 0.8u )763E+018713E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E544653 120357e4)0032 0.23206671525560 36.077e417503 0.2794745EE76 35 320693eV74463 0.2794745136 585 320693eV74269 0.9708327E32930 220459e360173 0.27947451312713 200459e301721 0.8073753E29121 37.257eV)01 0.1020315E27 195E280693eV44572 0.23206671206 36.077eV2083 0.37734481194950 36.077eV20517 0.95880571 19104 2.614eV)0548 0.43152871025601 34.902eV)09 8 0.31468511006 85 34.902eV)037 0.12958349.66937 11.411eV6757 0.1295834956109 28.837eV64017 0.4315287954E583 34.830eV53964 0.90355169287802 34.830eV 74 0.90355169220334 20.053eV54090 0.43152879047746 11.411eV40620 0.4315287902465 2.264eV4055 0.10826048863746 11.411eV40120 0.4315287 839714 11.411eV400 4 0.90355168423598 28.6353Von92 0.75025278128477 11.411eV28119 0.75025277262033 20.053e19076 0.9588057717 78 2.264e190532 0.1020315403094 28.837e167969 -0.832086036E4912 11.411eV)083b 0.80737533552207 34.830eV9066 0. -727(258248 28.6353V8086 0. -7272768877 34.830eV)053 0.80737532759976 28.6353 70510 0.4315287268143 2.264eV7029 0.43152872455525 8.837eV60682 0.2320667196 398 28.6353V50345 0.23206671844090 34.830eV5000 0.1804222947o437 -6.777eV)057 0.12958348058161 -6.777eV)01 3 0.2794745n249380 -633 ( 0)25 0.3773-471420690 -6.777e-2138 0.1295-21178867 20.053e-4086 0.1295-212094143 34.830e-54698 0.es:1697752E+01 ( 46.199eV)630 0.1294390E990684334.859eV)0 0.8u 8713E+018713E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E520895E280693e41738 0.1020315E482114E280693e4273E1 0.27947451388894 280693eV7.794 0.27947451388894 280693eV7.794 0.27947451322454 280693eV5398 0.1020315E30 603 200459e3015 5 0.3012477E302295 20.077eV57438 0.43152871284788 36.008eV4.96 0.958805711836 37.257eV2 10 0.431528711836 6 37.257eV2 10 0.43152871043499 80357eV)0395 0.3012477E043499 80357eV)0395 0.3012477E0)7695 34.902eV)0462 0.1006088E0)7694 34.902eV)0462 0.10060889797854 28.6353V6 662 0.10060889350610 11.411e257445 0.23206679287519 28.6353V 2 0.12885989267840 34.830eV54219 -0.83208608916804 11.411eV40264 0.90355168916804 11.411eV40264 0.90355168837146 11.411eV4004 0.12958348829 15 8.837eV40027 0.88265778E50016 28.6353V)0177 0.88265778E50016 28.6353V)0177 0.882657774264 6 28.6353V21209 0.88265777321221 2.264e19092 0.75025273990269 8.561eV6785 0.10826043746702 34.830e167195 0.301247735552109E-13 ( V90674 0.90355163490762 11.411eV)0490 0.2794 46291E29 2.264eV7092 0.7502527291E295 2.264eV7092 0.75025272E87952 11.411eV674 0.1082 77221 16 28.6353 640E4 0.1804222221 16 28.6353 640E4 0.18042222089320 34.830eV50685 0.30124776674 17 -6.777eV108 0. -7276674 81 -6.777eV108 0. --211737312 -6.777e- 0473 0. --211737319 -6.777e- 0473 0. --211707218 28.6353-41646 0.1295-21201103 22.830e-544 2 0.es:1697752E+01 ( 46.199eV)631 0.1294390E990 865.859eV)0 0.8u 2301E+018713E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E49994b 34.902e4 -8 0. -7271496518 210357e427723 0.27947451446541 320693eV90363 0.27947451388695 320693eV74789 0.9708327E325527E28.614eV60013 0.1082604E302148 36.008eV5743 0.23206671298010 280693eV57321 0.8073753E294435 20.077eV57220 0.10.9108E1956 36.077eV205 0.1020315E17749 37.257eV2 042 0.37731111 5284 37.257eV)0650 0.43152871044033 20.077eV)0410 0.43152871011830 270757eV)0534 0.10.9108E 10281 34.902eV)049 0.9588057100330 220459eV)0302 0.10060889765653 11.411e260574 0.90355169272962 34.830eV 33 0.10826048949171 34.830eV40352 0.156764989183209E-13 ( V412 0.37734488869421 34.830eV3099 0.11606478662396 28.6353V30572 0.23206678592840 11.411e2303 2 0.15676498167623 34.830eVon225 0.30124777944141 34.830eV1.617 0.882657777001 0 11.411e20 953 0.27947457589693 20.053eV00653 0.10203154091565 28.6353110134 0.10.91083724149 8.561eV67134 0.10.91083653913 34.830e 95943 0.27947453379062 11.411eV)0195 0.301247732E8762 11.411eV)08 3 0.279474531n2440 11.411eV)0687 0.80737532529 47 11.411eV)088 0.23206672416090 34.830eV675 0.807375320)7586 28.6353V544 0.37734481720325 8.837eV41681 0.43152877023825 - 0814eV)091 0.9588057547o201E-6.777eV)04 0.1160-213228 08 -6.777e-2187 0.1160-21485 6 -6.777e-10320 0.2794-211572583 34.830e-4127 0.1160-211873523 11.411e-01098 0.es:1697752E+01 ( 46.199eV)632 0.1294390E990855396.859eV)0 0.8u 1E+018713E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E464963 280693eV95864 0.27947451444042 280693eV95295 0.3012477E382865 34.902eV74633 0.1082604E369131 20.008eV77256 0.1082604E332E4b 34.902eV60255 0.3012477E30497 220459e301510 0.43152871287503 200459e301035 0.3012477E279007 36.008eV4.8 0.2320667122521 37.257eV35340 0.43152871196561 20.077eV20560 0.43152871072925E280693e2)0196 0.43152871049651 2.614eV)0563 0.27947451042459 80357eV)0367 0.7502527E021642 11.614eV708+E 0.12958349734384 28.6353V6 4 0.11606479 354 28.6353V6 42 0.12885989263612 34.830eV 0 0.37734488951991 34.830eV40360 0.4315287 81 9 2.264eV3099 0.23206678545021 8.837eV30252 0.15676498524301 34.830eV30196 0.43152878366549 28.6353V20 7 0.88265778E54612 34.830eV)01 0 0.4315287 049005 20.053eV1790E 0.75025277963115 20.053eV17669 -0.8320860786334 11.411eV1039 0.43152874147744 11.411e110287 0.2794 46384165 2.264eV67454 0.10.91083552448 28.6353V9066 0.958805735453809E-13 ( V90648 0.43152873451467 34.830eV9039 0.462192331n8869 28.6353V807 0.90355162 72286 28.6353 70540 0.10.91082600258 28.6353V7107 0. -7271655361 11.411eV445 0.90355161374126 11.411eV3773 0.11606478486322 -6.777eV)0309 0.88265776202632E-6.777eV)068 0.1082-215888826 -6.777e-1060( 0. --47 28 819 -6.777e-20256 0.1082-77E386935 34.830e-35774 0.9035-47E6 287 20.053e-40570 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont63rillou i76notemratc! 0 pseudopotmeninalis not634illou i76notemratc! 0 pseudopotmeninalis not63 636p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 899529 -603 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 920731 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 969887 -603 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat109452 -633 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)633 0.1294390E990940926.859eV)0 0.8u 6543E+018713E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E438083 280693eV95133 0.1082604E434990 280693eV95048 0.43152871351196 34.902eV607 0.37734481335663 20.077eV60346 0.37734481335663 20.077eV60346 0.3773448130960 220459e3016 0.1020315E277782 280693eV4V.13 0.1082604E255756 36.008eV40171 0.1082604E255756 36.008eV40171 0.1082604E227450 36.077eV3540 0.958805710 9 9 80357eV90307 0.80737531059570 36.077eV)0833 0.1082604E 59014 2.614eV)0817 0.80737531059014 2.614eV)0817 0.8073753938 370 28.6353V50542 0.90355169274205 20.053eV 31 0.90355169274203 20.053eV 31 0.903551689 3182 28.6353V41281 0.43152878828616 11.411eV40024 0.90355168477967 20.053eV30013 0.10826048477966 20.053eV30013 0.1082604837219 2.264eV)07 2 0.15676498194916 28.6353V)030 0.4315287813893 2.264eV)014 0.12958348138938 2.264eV)014 0.12958347936991 34.830eV1.59 0.3012057+074368 28.6353110087 0.2794 46386321 2.264eV675 2 0.10203153863218 2.264eV675 2 0.102031537 69 20.053eV00255 0.30124773224915 20.053eV8077 0. -7272997369 28.6353V8015 0. -7272997369 28.6353V8015 0. -7272793938 28.6353V7160E 0.7502527E337 50 28.6353V37640 0.43152871065677 28.6353V2090 0.43152871065676 28.6353V2090 0.43152878081260 -6.777eV)01 0.1160-218820607 -6.777e-20400 0.2794-2111 4118 28.6353-34141 0.2794-2111 4118 28.6353-34141 0.2794-211441615 28.6353-3492 0.es:1697752E+01 ( 46.199eV)634 0.129439010 0)26457.859eV)0 0.8u 9388E+018713E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E438084 280693eV95133 0.1082604E438083 280693eV95133 0.1082604E351196 34.902eV607 0.37734481335664E20.077eV60346 0.37734481335663 20.077eV60346 0.3773448130960 220459e3016 0.1020315E277782 280693eV4V.13 0.1082604E255756 36.008eV40171 0.1082604E255756 36.008eV40171 0.1082604E227450 36.077eV3540 0.958805710 9 37.257eV90307 0.80737531059571 2.614eV)0833 0.1082604E 59015 280357eV)08 7 0.80737531059014 2.614eV)0817 0.8073753938 372 34.830eV 542 0.90355169274204 20.053eV54 31 0.90355169274203 20.053eV 31 0.903551689 317 28.837eV40281 0.431528788286209E-13 ( V41024 0.90355168477967 20.053eV30013 0.10826048477966 20.053eV30013 0.10826048372200 2.264eV)07 2 0.15676498194914E28.6353V)030 0.43152878138936 28.6353V)014 0.12958348138918 2.264eV)014 0.12958347937010 34.830eV1.59 0.3012057+074367 20.053e110087 0.2794 463863217 20.053e1675 2 0.10203153863217 20.053e1675 2 0.102031537 691 11.411e167255 0.30124773224916 7.937eV8077 0. -7272997370 11.411eV)015 0. -7272997368 11.411eV)015 0. -7272793936 28.6353 7060E 0.7502527E337 51 11.411eV37640 0.431528710656809E-13 ( V2090 0.431528710656749E-13 ( V2090 0.43152878081299 -6.777eV)01 0.1160-218820642 -6.777e-20400 0.2794-2111 4115 28.6353-34141 0.2794-2111 4118 28.6353-34141 0.2794-211441616E28.6353-3492 0.es:1697752E+01 ( 46.199eV)635 0.129439010 0111 88.859eV)0 0.8u 1731E+018713E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E61 895E280693e440) 0.43152871464957 19.614eV)0864 0.27947451422727E28.614eV8071 0.4698324E382865 34.902eV74633 0.1082604E369130 34.902eV74256 0.1082604E30497 220459e301510 0.43152871287503 200459e301035 0.3012477E279007 36.008eV4.8 0.2320667122521 37.257eV35340 0.43152871196561 20.077eV20560 0.43152871072925E280693e2)0196 0.43152871049652 36.840eV80563 0.27947451042459 80357eV)0367 0.7502527E021642 11.614eV708+E 0.12958349734384 28.6353V6 4 0.11606479 350 28.6353V6042 0.12885989263616 28.6353V 0 0.37734488951993 20.053eV41360 0.4315287 81 70 28.837eV3099 0.23206678545015 20.053eV30252 0.15676498524302 11.411eV30196 0.43152878366547 11.411eV28 7 0.88265778E54612 34.830eV)01 0 0.4315287 048991 34.830eV1.90E 0.75025277963115 20.053eV17669 -0.83208607863346 20.053eV1739 0.43152874147743 34.830e110287 0.2794 463841658 2.264eV67454 0.10.91083552447 34.830eV9066 0.9588057354537 2.264eV90648 0.43152873451467 34.830eV9039 0.462192331n8869 28.6353V807 0.90355162 72285 2.264eV70540 0.10.91082600256 28.6353 7007 0. -727165535 2.264eV445 4 0.27947451374126 11.411eV3773 0.11606478486322 -6.777eV)0309 0.88265776202629 -6.777eV)068 0.1082-215888851 -6.777e-1060( 0. --47 28 834 -6.777e-20256 0.1082-77E386937 34.830e-35774 0.9035-47E6 2872 28.6353-40570 0.es:1697752E+01 ( 46.199eV)636 0.129439010 0197518.859eV)0 0.8u 5756E+018713E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E496518 210357e427723 0.27947451446543 280693eV95363 0.27947451398429E28.614eV800 4 0.90355161388691 20.008eV77789 0.9708327E325527E28.614eV60013 0.1082604E302148 36.008eV5743 0.23206671298010 280693eV57321 0.8073753E294434 280693eV53220 0.10.9108E195671 20.077eV205 0.1020315E17749 37.257eV2 042 0.37731111 5284 37.257eV)0650 0.43152871044033 20.077eV)0410 0.43152871011830 270757eV)0534 0.10.9108E 10281 34.902eV)049 0.9588057100330 220459eV)0302 0.10060889765653 11.411e260574 0.90355169272962 34.830eV 33 0.37734488949171 34.830eV40352 0.15676498918321 34.830eV402 0.37734488869425 20.053eV3099 0.11606478662397 20.053eV30572 0.23206678592840 11.411e2303 2 0.15676498167623 34.830eVon225 0.30124777944141 34.830eV1.617 0.882657777001 1 34.830eV0 953 0.27947457589694 20.053eV84653 0.10203154091565 28.6353110134 0.10.91083724149 8.561eV67134 0.10.91083653914 28.6353V90943 0.27947453379063 34.830e 95195 0.301247732E8762 11.411eV)08 3 0.279474531n2440 11.411eV)0687 0.80737532529 46 28.6353 6488 0.2320667241608 2.264eV675 0.807375320)7586 28.6353V544 0.37734481720325 8.837eV41681 0.43152877023835 - 0814eV)091 0.9588057547o216 -6.777eV)04 0.1160-213228 12 -6.777e- 087 0.1160-21485 7 -6.777e-10320 0.2794-211572583 34.830e-4127 0.1160-211873523 11.411e-01098 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont63ectmoesd80notemratc! 0 pseudopotmeninalis not638ctmoesd80notemratc! 0 pseudopotmeninalis not63 640p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 01811 -633 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 100E36 -633 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= E84257 -633 ( -04 198 2802) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat195437 -633 ( -04 198 2802) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) 8940 itera14 ( /peforred - 10 stmepest Warnsi: Lagrange Multiplier tol nce too high 359834756450790 968E+01 ( +Try usnsina smaller timeera1p68E+01 ( +Gram-Schmidt bensin /pef-14 ( /pe:: 1 s1 - err1) 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)637 0.129439010 0283049.859eV)0 0.8u ( 38.08713E+01455V)0 0.1360968E+01 ( 34.115eV.1356247)0 04281 ( 34.342eV)0 0.1349421E536923 210357e41782 0.7502527E482113 210357e4273E1 0.27947451388894 280693eV7.794 0.27947451388894 280693eV7.794 0.27947451322458 36.008eV5798 0.1020315E30 598 36.008eV575 5 0.3012477E302296 28.008eV54438 0.43152871284788 36.008eV4.96 0.958805711836 37.257eV2 10 0.431528711836 37.257eV2 10 0.43152871043499 80357eV)0395 0.3012477E043499 80357eV)0395 0.3012477E0)7694 34.902eV)0462 0.1006088E0)7694 34.902eV)0462 0.1006088979785 2.264eV61662 0.10060889350662 34.830eV 445 0.23206679287414 28.6353V 2 0.12885989267849 28.6353V 219 -0.83208608916804 11.411eV40264 0.90355168916803 11.411eV40264 0.90355168837147 11.411eV4004 0.12958348829 14 11.411eV40027 0.88265778E50016 28.6353V)0177 0.88265778E50016 28.6353V)0177 0.882657774264 7 11.411eV21209 0.88265777321222 34.830e19092 0.75025273990268 2.264eV6785 0.10826043746703 34.830e167195 0.301247735552109E-13 ( V90674 0.90355163490761 11.411eV95490 0.2794 46291E29 2.264eV7092 0.7502527291E296 2.264eV7092 0.75025272E87952 11.411eV674 0.1082 77221 15 8.837eV600E4 0.1804222221 15 8.837eV600E4 0.18042222089319 28.6353V50685 0.301247766720)7 -6.777eV108 0. -7276674 96 -6.777eV108 0. --211737316 -6.777e- 0473 0. --211737323 -6.777e- 0473 0. --211707217 34.830e-47646 0.1295-21201103 22.830e-544 2 0.es:1697752E+01 ( 46.199eV)638 0.129439010 0368580.859eV)0 0.8u ( 38 8713E+01455V)0 0.1360968E+01 ( 34.115eV8543E+01)0 04281 ( 34.342eV)0 0.1349421E539129E28.614e417882 0.23206671525560 36.077e417503 0.2794745EE76 35 320693eV74463 0.2794745136 585 320693eV74269 0.9708327E32930 220459e360173 0.27947451312714 280693eV53721 0.8073753E291216 280459e3011 0.1020315E27 195E280693eV44572 0.23206671206 36.077eV2083 0.37734481194950 36.077eV20517 0.95880571 19104 2.614eV)0548 0.43152871025601 34.902eV)09 8 0.31468511006 85 34.902eV)037 0.12958349.66912 11.411eV6757 0.1295834956109 28.837eV64017 0.4315287954E580 34.830eV54964 0.90355169287797 20.053eV 74 0.90355169220333 20.053eV 090 0.43152879047753 11.411eV40620 0.4315287902465 28.837eV4055 0.10826048863747 11.411eV40120 0.4315287 839711 34.830eV400 4 0.9035516842359 2.264eV)092 0.75025278128478 2.264eV)0119 0.75025277262035 28.635319076 0.9588057717 791 2.264e190532 0.10203154030942 34.830e167969 -0.832086036E4914 28.6353V9083b 0.80737533552215 8.837eV9066 0. -727(258248 28.6353V8086 0. -72727688 0 34.830eV7053 0.80737532759976 28.6353 70510 0.4315287268143 2.264eV7029 0.43152872455527 11.411eV)0682 0.2320667196 393 34.830e 50345 0.23206671844090 34.830eV5000 0.1804222947o525 - 0814eV)057 0.12958348058185E-6.777eV)01 3 0.2794745n250622 -633 ( 0)25 0.3773-471420671E-6.777e-2138 0.1295-211788673 36.706e-4586 0.1295-212094142 28.6353-58698 0.es:1697752E+01 ( 46.199eV)639 0.12943901012228E52.859eV)0 0.8u )0 02301E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E482053 210357e42732( 0.1286446E475334 280693e40414 0.1020315E367753 110693eV74219 -0.8320860EE54254E20.077eV60851 0.2794745131E332 280459e3016 3 0.3012477E30 492 280459e301525 0.3012477E29297 20459e30118 0.2320667126868 36.008eV40523 0.27947451199234 270757eV)0633 0.1082604E159736 280757eV1055 0.1082604E058430 36.077eV)08 0.7502527E040535 80357eV)031 0.4698324E)25193 36.840eV7589 0.12958349.70360 28.6353V6058 0.12958349.61496 28.6353V60563 0.27947459650832 19.706eV6726E 0.12958349375723 20.053eV 503 0.27947459363344 28.6353V 470 0.462192391047659E-13 ( V4077 0. -72788466359E-13 ( V40) 0.12885988752283 34.830eV308 0. -727858203 2.264eV30353 0.102031583711 1 34.830eV2V.19 -0.83208607882646 20.053eV17450 0.43152877656137 11.411eV218E4 0.1804222760429 2.264eV27693 0.10203154175636 20.053e110363 0.12864463 6209E-13 ( 16725 0.10826043EE0394 20.053eV8050 0.180422230 1478 2.264eV80304 0.90355163044306 7.937eV8028 0.2320667277959 27.6353 7056 0.23206672712850 34.830eV703 0.75025272400123 20.053eV675E1 0.27947451858060 34.830eV500 6utnpu6294721650910 34.830e 474 2 0.15676491355536 34.830e 316 9 -0.8320860E138847 34.830eV300 0.1160-2129 4601E-6.777e-2180 0.1160-215401757 -6.777e-10413 0.1082-47E679794 20.053e-40571 0.2794-2119832749E-13 ( -5039 0.es:1697752E+01 ( 46.199eV)640 0.129439010123E(683.859eV)0 0.8u )763E+012301E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E670831 20.008e4544 6 0.43152871502215 80693e40487 0.37734481378138 280693eV745+E 0.1295834E365498 210357eV7.157 0.7502527E312630 280693eV57719 -0.8320860EE0347 37.257eV)0413 0.1082604E29 41 36.008eV013 0.90355161+76 91 20.008eV45740 0.10.9108E195964 270757eV)0540 0.10.9108E16195 270757e31.619 -0.8320860E052314 2.614eV)0635 0.3012477E04329 220459eV80390 0.43152871026025 34.902eV)0920 0.43152879889733 11.411e2609 2 0.10203159873176 28.6353V6086 0. -7279589522 19.706eV67095 0.30124779433647 20.053eV 670 0.43152879225170 34.830eV54103 0.108260490178259E-13 ( V405 0 0.2794 4688765609E-13 ( V41155 0.80737538699920 11.411e23067 0.23206678587045 20.053eV3036 0.12958348319400 2.264eV)063 0.377344878 865 11.411eV104 0 0.10.91087660953 20.053eV0084 0.12958347587832 19.706eV2164 0.97083274153718 28.6353110303 0.279474537590109E-13 ( 167229 0. -7273E18552 11.411eV)0030 0.43152873156838 2.264eV80590 0.43152873084492 11.411eV)03 3 0.279474530E8792 11.411eV)026( 0.12864462418425 8.837eV60581 0.43152872134260 34.830eV508 8 0.31468512122276 28.6353V547 5 0.80737531953010 34.830eV50314 0.10.9108E 858809E-13 ( V20955 0.80737538748276 -6.777eV)0381 0.4315-212961200 -6.777e-21806 0.3773-475240271 -6.777e-10426 0.3773-47E652877 34.830e-474 0.1082-211955746 28.6353-5032 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont641 642 64rillou i76notemratc! 0 pseudopotmeninalis not644p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 87975 -633 ( -04 198 2802) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 186831 -633 ( -04 198 2802) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 846860 -603 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat861388 -603 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)641 0.12943901012399213.859eV)0 0.8u 8713E+012301E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E585811 20.008e437152 0.1286446E477857 19.614e451215 0.3012477E398430 36.077eV800 4 0.90355161388691 20.008eV7778 0.37734481325527E28.614eV60013 0.1082604E30214 36.008eV0143 0.23206671298011 20.008eV54321 0.8073753E294435 20.077eV57220 0.10.9108E1956 36.077eV205 0.1020315E17749 37.257eV2 042 0.37731111 5284 37.257eV)0650 0.43152871044033 20.077eV)0410 0.43152871011830 270757eV)0534 0.10.9108E 10281 34.902eV)049 0.9588057100330 220459eV)0302 0.10060889765653 11.411e260574 0.90355169272962 34.830eV 33 0.377344889491709E-13 ( V41352 0.15676498918321 34.830eV402 0.37734488869426 20.053eV3099 0.11606478662397 20.053eV30572 0.2320667859283 2.264eV303 2 0.15676498167624E28.6353V)0225 0.30124777944143 11.411e21.617 0.882657777001 0 11.411e20 953 0.27947457589694 20.053eV84653 0.10203154091564 11.411e110134 0.10.910837241509E-13 ( 167134 0.10.91083653914 28.6353V90943 0.27947453379061 11.411eV95195 0.301247732E8761 34.830eV808 3 0.279474531n2441 34.830eV80687 0.80737532529 46 28.6353 6488 0.23206672416090 34.830eV675 0.807375320)7586 28.6353V544 0.37734481720325 8.837eV41681 0.43152877023814 - 0814eV)091 0.9588057547o217 -6.777eV)04 0.1160-213228 15 -6.777e- 087 0.1160-21485 0 -6.777e-10320 0.2794-211572583 34.830e-4127 0.1160-211873523 11.411e-01098 0.es:1697752E+01 ( 46.199eV)642 0.12943901012484 44.859eV)0 0.8u 2301E+012301E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E485870 36.077e4 -033 0.27947451454934 270757eV90591 0.8053377E407256 36.008eV)0294 0.27947451407255 36.008eV)0294 0.27947451345968 28.614eV6062 0.1020315E32508 220459e36005 0.1082604E2n2494 280693eV53171 0.1082604E291443 200459e301142 0.15676491208754 270757eV)0892 0.15676491208754 270757eV)0892 0.15676491062012 36.840eV80899 0.15676491062011 36.840eV80899 0.1567649104E175 80357eV)0332 0.23206671013163 270757eV)0570 0.43152879 72130 28.6353V60592 0.43152879 72130 28.6353V60592 0.4315287898 3009E-13 ( V41440 0.4315287 897602 28.6353V412 2 0.10203158677660 11.411e2306 3 0.27947458677659 11.411e2306 3 0.279474586E1731 8.837eV3043 0.23206678564150 28.6353V30304 0.90355168011665 20.053eV178+E 0.12958348011664 20.053eV178+E 0.12958347817889 20.053eV17 74 0.90355167688402 19.706eV21921 0.80737534035116 28.63531679 0.43152873857204 11.411eV67496 0.43152873668804 11.411eV909 3 0.30124773641613 34.830e 95909 0. -7273E90330 34.830e 9522 0.10203153E90329 34.830e 9522 0.1020315284909 2.264eV70753 0.2794745284909 2.264eV70753 0.27947451613t40 34.830e 45389 0.9708327E328945 34.830e 316 0. -7274035932E-6.777eV)009 0.3012057+035916 -6.777eV)00 0.1082-214 3668 -6.777e-10275 0.1082-214 3676 -6.777e-10275 0.1082-2114403809E-13 ( -34920 0.2794-211737531 8.837e-41728 0.es:1697752E+01 ( 46.199eV)643 0.12943901012570275.859eV)0 0.8u 1E+012301E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E46879 37.257eV959 0.3773448146704 37.257eV95921 0.8073753E4E3828 36.008eV)0473 0.27947451399015 280357eV80069 0.9708327E36401 37.257eV75E17 0.27947451344929E28.614eV6.59 0.3012057E29109 37.257eV)0133 0.1082604E283100 36.077eV4091 0.90355161+44565 34.902eV30867 0.43152871 33503 200459e3305 6 0.4315287108064 37.257eV97+06 0.43152871070853 110693e2)0140 0.43152871065890 280693e290005 0.3012477E050628 36.008eV)05 0.1160647935867 20.053e2544 6 0.43152879356532 34.830eV 461 0.903551689499709E-13 ( V41354 0.90355168698234 20.053eV37669 -0.83208608589268 2.264eV303 0.12885988578315 20.053eV30343 0.279474584 5564 11.411eV30063 0.10203158371745 20.053eV)07 E 0.1295834808567 2.264eV)0002 0.1006088802818 11.411eV1084 0.10203157946348 28.635321.623 0.27947457913041 34.830eV1.533 0.1020315409324 28.837e11013 0.180422238300809E-13 ( 16742 0.75025273 78 07 34.830e1 0283 0.30124773632953 34.830e 95886 0.43152873627748 28.6353V90872 0.2320667355E356 28.6353V9066 0.23206673179750 11.411eV)0653 0.27947453074167 11.411eV)036 0.90355161+4859 2.264e 3139 0.301205797o2750 -6.777eV)0643 0.27947454717 11E-6.777eV)028 0.23206673074414 - 0814eV0083b 0.8073-47569E485 -6.777e-1054 0.1160-217384211E-6.777e-)000 0.1160-211259632 34.830e-3442 0.1082-21154 711 34.830e-4121 0.es:1697752E+01 ( 46.199eV)644 0.12943901012655805.859eV)0 0.8u 6543E+012301E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E43705 270757e399104 0.8073753E426512 28.008eV808 0.37734481400157 19.614eV87101 0.279474513792 36.077eV70532 0.102031513792 36.077eV70532 0.10203151358628 28.614eV60913 0.1082604E289410 280693eV57087 0.8073753E274296 36.008eV40676 0.8073753E274296 36.008eV40676 0.8073753E258927 36.008eV4.257 0.7502527E087598 210357e290595 0.3012477E07823 37.257eV9034 0.958805710 78 9 80357eV9033 0.958805710 78 9 80357eV9033 0.9588057902118 28.837eV4054 0.97083278945387 11.411eV40342 0.97083278945385 11.411eV40342 0.97083278654155 20.053eV30540 0.279474586 338 2.264eV30446 0.431528783673 1 34.830eV2V.69 -0.83208608367389 34.830eV2V.69 -0.83208608267103 20.053eV27496 0.43152878222197 20.053eV24374 0.15676498149363 20.053eV2417 0. -7278149359 20.053eV2417 0. -7278013425 20.053eV178+ 0. -727406E164 11.411e110051 0.27947453887892 34.830e1675 0.43152873887892 34.830e1675 0.43152873818935 34.830e10039 0.462192336E0872 11.411eV)082 0.10203153415052 11.411eV)02 3 0.27947453415051 11.411eV)02 3 0.27947453254 88 28.6353V8085b 0.80737539280 9 - 0814eV)0525 0.30124776628 47 -6.777eV10804 0.80737536628 44 -6.777eV10804 0.80737534+48 0 -6.777eV10156 0.1082-777905349 -6.777e-20151 0.2794-21103719 2.264e-2082 0.7502-21103719 2.264e-2082 0.7502-2113E(685 28.6353-345 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont64 646 64ectmoesd80notemratc! 0 pseudopotmeninalis not648p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 822094 -603 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 834 1 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 103329 -633 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat101522 -633 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) 8940 itera14 ( /peforred - 10 stmepest Warnsi: Lagrange Multiplier tol nce too high 17299921133507473 -60s4 +Try usnsina smaller timeera1p68E+01 ( +Gram-Schmidt bensin /pef-14 ( /pe:: 1 s1 - err1) 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)645 0.12943901012741336.859eV)0 0.8u 9388E+012301E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E426512 28.008eV808 0.37734481424196 34.902eV8.7 5 0.3012477E400156 34.902eV8.10 0.43152871379270 36.077eV70532 0.102031513792 36.077eV70532 0.10203151358632 280459e360911 0.1082604E289410 280693eV57087 0.8073753E274296 36.008eV40676 0.8073753E274296 36.008eV40676 0.8073753E258928 36.008eV4.257 0.7502527E08759 37.257eV90595 0.3012477E078240 280693e29034 0.958805710 78 9 80357eV9033 0.958805710 78 9 80357eV9033 0.958805790211859E-13 ( V4054 0.970832789453909E-13 ( V41342 0.970832789453869E-13 ( V41342 0.97083278654550 28.6353V30550 0.431528786 339 11.411e230446 0.431528783673 6 28.6353V)0.69 -0.83208608367394 28.6353V)0.69 -0.83208608266561 20.053eV27495 0.80737538222150 28.6353V24374 0.15676498149361 20.053eV2717 0. -7278149360 20.053eV2717 0. -7278013425 20.053eV178+ 0. -727406E164 11.411e110051 0.27947453887893 34.830e1675 0.43152873887892 34.830e1675 0.43152873818935 34.830e10039 0.462192336E0873 34.830e 9582 0.10203153415052 11.411eV)02 3 0.27947453415051 11.411eV)02 3 0.27947453254 88 28.6353V8085b 0.80737539280 4 - 0814eV)0525 0.30124776628 53 -6.777eV10804 0.80737536628 38 -6.777eV10804 0.80737534+48 8 -6.777eV10156 0.1082-777905352 -6.777e-20151 0.2794-21103719 2.264e-2082 0.7502-21103719 2.264e-2082 0.7502-2113E(685 28.6353-345 0.es:1697752E+01 ( 46.199eV)646 0.12943901012826867.859eV)0 0.8u 1731E+012301E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E468798 36.008eV959 0.37734481432 91 20.008eV8.989 0.9708327E4E3828 36.008eV)0473 0.27947451399016 34.902eV8.069 0.9708327E36401 37.257eV75E17 0.27947451344929E28.614eV6.59 0.3012057E29109 37.257eV)0133 0.1082604E283100 36.077eV4091 0.90355161+44565 34.902eV30867 0.43152871 33503 200459e3305 6 0.4315287108064 37.257eV97+06 0.43152871070853 110693e2)0140 0.43152871065890 280693e290005 0.3012477E050628 36.008eV)05 0.1160647935867 20.053e2544 6 0.43152879356532 34.830eV 461 0.90355168949969 28.6353V41354 0.90355168698234 20.053eV37669 -0.83208608589268 2.264eV303 0.12885988578316 20.053eV30343 0.279474584 5565 20.053eV30063 0.10203158371745 20.053eV)07 E 0.1295834808567 2.264eV)0002 0.10060888028188 28.635321.84 0.10203157946346 20.053eV17623 0.27947457913041 34.830eV1.533 0.1020315409324 28.837e11013 0.180422238300809E-13 ( 16742 0.75025273 78 07 34.830e1 0283 0.30124773632953 34.830e 95886 0.43152873627749 34.830e 95872 0.2320667355E356 28.6353V9066 0.23206673179749 34.830e )0653 0.27947453074166 7.937eV8036 0.90355161+4859 2.264e 3139 0.301205797o2745 -6.777eV)0643 0.27947454717 19E-6.777eV)028 0.23206673074426 -6.777e 0083b 0.8073-47569E491 -6.777e-1054 0.1160-217384213E-6.777e-)000 0.1160-211259632 34.830e-3442 0.1082-21154 711 34.830e-4121 0.es:1697752E+01 ( 46.199eV)647 0.12943901012912397.859eV)0 0.8u 5756E+012301E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E485870 36.077e4 -033 0.27947451485870 36.077e4 -033 0.27947451407256 36.008eV)0294 0.27947451407255 36.008eV)0294 0.27947451345968 28.614eV6062 0.1020315E32508 220459e36005 0.1082604E2n2494 280693eV53171 0.1082604E291443 200459e301142 0.15676491208754 270757eV)0892 0.15676491208753 270757eV)0892 0.15676491062012 36.840eV80899 0.15676491062012 36.840eV80899 0.1567649104E175 80357eV)0332 0.23206671013163 270757eV)0570 0.43152879 72129 34.830eV60592 0.43152879 72129 34.830eV60592 0.4315287898 29 2.264eV41440 0.4315287 897602 28.6353V412 2 0.10203158677659 11.411e2306 3 0.27947458677659 11.411e2306 3 0.279474586E1728 2.264eV3043 0.23206678564150 28.6353V30304 0.90355168011663 11.411e21.8+E 0.12958348011662 11.411e21.8+E 0.12958347817889 20.053eV17 74 0.90355167688402 19.706eV21921 0.80737534035115 34.830e1009 0.43152873857204 11.411eV67496 0.43152873668803 34.830e 959 3 0.30124773641614 11.411eV90909 0. -7273E90330 34.830e 9522 0.10203153E90329 34.830e 9522 0.10203152849096 28.6353 70753 0.27947452849095 28.6353 70753 0.27947451613t39 11.411e 45389 0.9708327E328945 34.830e 316 0. -72740359 0 -6.777eV1009 0.3012057+035927 -6.777eV)00 0.1082-214 3674 -6.777e-10275 0.1082-214 3681 -6.777e-10275 0.1082-2114403809E-13 ( -34920 0.2794-211737531 8.837e-41728 0.es:1697752E+01 ( 46.199eV)648 0.12943901012997928.859eV)0 0.8u ( 38.02301E+01455V)0 0.1360968E+01 ( 34.115eV.1356247)0 04281 ( 34.342eV)0 0.1349421E49994b 34.902e4 -8 0. -7271496518 210357e427723 0.27947451398430 36.077eV800 4 0.90355161388691 20.008eV77789 0.9708327E325527E28.614eV60013 0.1082604E302148 36.008eV5743 0.23206671298010 280693eV57321 0.8073753E294435 20.077eV57220 0.10.9108E1956 36.077eV205 0.1020315E17749 37.257eV2 042 0.37731111 5284 37.257eV)0650 0.43152871044033 20.077eV)0410 0.23206671011830 270757eV)0534 0.10.9108E 10281 34.902eV)049 0.9588057100330 220459eV)0302 0.10060889765653 11.411e260574 0.90355169272962 34.830eV 33 0.377344889491709E-13 ( V41352 0.15676498918321 34.830eV402 0.37734488869425 20.053eV3099 0.11606478662397 20.053eV30572 0.23206678592840 11.411e2303 2 0.15676498167623 34.830eVon225 0.30124777944143 11.411e21.617 0.882657777001 1 34.830eV0 953 0.27947457589694 20.053eV84653 0.10203154091564 11.411e110134 0.10.910837241509E-13 ( 167134 0.10.91083653914 28.6353V90943 0.27947453379062 11.411eV)0195 0.301247732E8761 34.830eV808 3 0.279474531n2442 11.411eV)0687 0.80737532529 45 8.837eV6088 0.23206672416090 34.830eV675 0.807375320)7586 28.6353V544 0.37734481720324 28.6353V41681 0.43152877023824 - 0814eV)091 0.9588057547o228 -6.777eV104 0.1160-213228 19 -6.777e- 087 0.1160-21485 3E-6.777e-10320 0.2794-211572583 34.830e-4127 0.1160-211873523 11.411e-01098 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont64 650 651 652p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 05001 -633 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 197219 -633 ( -04 198 2802) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= E87777 -633 ( -04 198 2802) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat181016 -633 ( -04 198 2802) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)649 0.1294390102 083459.859eV)0 0.8u ( 38 2301E+01455V)0 0.1360968E+01 ( 34.115eV8543E+01)0 04281 ( 34.342eV)0 0.1349421E502215 80693e40487 0.37734481435905 20.077eV90) 0.12885981378138 280693eV745+E 0.1295834E365498 210357eV7.157 0.7502527E312630 280693eV57719 -0.8320860EE0347 37.257eV)0413 0.1082604E29 41 36.008eV013 0.90355161+76 91 20.008eV45740 0.10.9108E195964 270757eV)0540 0.10.9108E16195 270757e31.619 -0.8320860E052314 2.614eV)0635 0.3012477E04329 220459eV80390 0.43152871026025 34.902eV)0920 0.43152879889733 11.411e2609 2 0.10203159873177 11.411e26086 0. -7279589522 19.706eV67095 0.30124779433648 2.264eV 670 0.43152879225170 34.830eV54103 0.108260490178259E-13 ( V405 0 0.2794 4688765609E-13 ( V41155 0.80737538699920 11.411e23067 0.23206678587045 20.053eV3036 0.12958348319400 2.264eV)063 0.377344878 8658 28.635321.4 0 0.10.91087660954 20.053eV8484 0.12958347587833 20.053eV0064 0.97083274153718 28.6353110303 0.279474537590109E-13 ( 167229 0. -7273E18553 34.830e 95030 0.43152873156838 2.264eV80590 0.43152873084492 11.411eV)03 3 0.279474530E8793 11.411eV)026( 0.12864462418425 8.837eV60581 0.4315287213425 2.264eV508 8 0.31468512122276 28.6353V547 5 0.8073753195300 2.264eV50314 0.10.9108E 85881 34.830eV20955 0.80737538748286 -6.777eV)0381 0.4315-212961201E-6.777e-21806 0.3773-475240271 -6.777e-10426 0.3773-47E652877 34.830e-474 0.1082-211955746 28.6353-5032 0.es:1697752E+01 ( 46.199eV)650 0.1294390102 943031.859eV)0 0.8u )0 0 1E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E465900 280693eV95889 0.9708327E451010 280693eV92484 -0.8320860EE37072E28.614eV60384 -0.8320860EE26541E28.614eV60097 0.43152871 91605 20.077eV5714 0.1295834E291053 200459e301132 0.2320667128E583 280693eV43874 0.23206671262507 36.008eV4.3 5 0.3012477E2E4 80 36.077eV35042 0.37731111151985 20.077eV1.56 0.90355161037602 280459eV80235 0.3012477E0359 0 280459eV80190 0.43152871026505 34.902eV)0933 0.1082604E 06752 36.840eV70395 0.301247799 4015 20.053eV74141 0.27940889787535 20.053eV60633 0.10826049683949 34.830eV60352 0.156764992688 1 34.830eV57222 0.15676499153761 34.830eV40909 0. -7278721211 8.837eV30732 0.23206678458955 20.053eV300 0.37734488333t39 11.411eV)067 0. -727818432 34.830eVon271 0.108260481408259E-13 ( V27152 0.12864468E36434 28.6353V)0141 0.2794088 78 972 11.411e21.19 0.3012057+189459 8.561eV10400 0.2794 46384 801 11.411e167457 0.75025273482249 34.830e 9547 0.10203153480555 20.053e 95471 0.43152872743232 34.830e 7446 0.80737532485356 28.6353V607 3 0.27947452397 45 8.837eV60525 0.3012477 1 6388 28.6353V50732 0.23206674203867 11.411eV)0453 0.279474517 5082 28.6353 43833 0.1082604E578794 28.6353V41296 0.43152871338094 28.6353V37641 0.4315-216461418 -6.777e-1075 0.1082-219E49202 -6.777e-20490 0.2794-21149 272 28.6353-4005 0.1082-211790836 28.6353-4087 0.es:1697752E+01 ( 46.199eV)651 0.12943901030028562.859eV)0 0.8u )763E+01 1E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E448936 280693eV9242 0.37734481416666 36.008eV)0550 0.43152871350019E28.614eV6.736 0.43152871339230 280693eV6.44 0.12885981304782 280693eV545+5 0.3012477E290953 200459e30112( 0.1286446E27893 20693eV438 0.7502527E272698 36.008eV4.632 0.2320667121617 220459e3300 0 0.10.9108E16959 27.077eV1.82 0.1020315E05897 220459eV)081 0.1020315E030718 36.008eV)004 0.1295834 018344 28.840eV7071 0.9588057100786 220459eV)042 0.10203159949210 34.830eV70) 0.12885989937910 34.830eV70)4 0.12885989527849 28.6353V 927 0.88265779174692 28.6353V4196 0. -72790449459E-13 ( V406 3 0.27947458647 20 11.411e230532 0.23206678493175 20.053eV3011 0.95880578345677 28.6353V)0710 0.23206678181615 28.6353Von263 0.102031581 1978 2.264eV)0055 0.80737538) 636 20.053eV1.970 0.431528778 8877 34.830eV17 40 0.27947454179401 11.411e1103 0.1288598384 955 20.053e167457 0.75025273499676 28.6353V90523 0.27947453496868 28.6353V9051 0.10203153 2664 20.053eV80307 0.80737532790339 34.830e 74593 0.27947452323020 34.830eV67321 0.807375321114 7 11.411eV5074 0.10203152082204 20.053eV5066 0.90355161798450 11.411eV48894 0.7502527E270561 20.053eV37457 0.7502527E027 55 8.837eV)079b 0.8073-476294592 -6.777e-107 3 0.2794-218926035 - 0814e-2042 0.1160-21146 037 34.830e-3598 0.1295-211763741 8.837e-41790 0.es:1697752E+01 ( 46.199eV)652 0.12943901030114092.859eV)0 0.8u 8713E+01 1E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E464963 280693eV95864 0.27947451457130 34.902eV9.651 0.27947451382865 34.902eV74633 0.1082604E369130 34.902eV74256 0.1082604E332339E28.614eV6.2 5 0.3012477E301978 20693eV54511 0.1082604E28 504 280693eV53035 0.3012477E279005E280693eV448 0.2320667122521 37.257eV35340 0.4315287119656 27.077eV20560 0.43152871072925E280693e2)0196 0.43152871049652 36.840eV80563 0.27947451042459 80357eV)0367 0.7502527E021642 11.614eV708+E 0.12958349734385 20.053eV604 0.11606479 344 28.6353V6042 0.12885989263617 20.053eV 0 0.37734488951993 20.053eV41360 0.4315287 81 704 20.053eV3799 0.23206678545017 20.053eV30252 0.15676498524292 28.6353V30196 0.43152878366554 28.6353V)0.67 0.88265778E54616 28.6353V)01 0 0.4315287 049008 28.635321.90E 0.75025277963116 20.053eV17669 -0.83208607863345 20.053eV1739 0.43152874147732 34.830e110287 0.2794 463841666 7.937eV67454 0.10.91083552443 34.830e 9566 0.95880573545364 28.6353V90648 0.43152873451469 34.830e 9539 0.462192331n8871 34.830eV807 0.90355162 72301 11.411eV70540 0.10.91082600259 34.830e 7407 0. -7271655360 11.411eV485 4 0.27947451374127 34.830eV3073 0.11606478486336 -6.777eV)0309 0.88265776202662E-6.777eV)068 0.1082-215888836 -6.777e-1060( 0. --47 28 824 -6.777e-20256 0.1082-77E3869349E-13 ( -35774 0.9035-47E6 28709E-13 ( -40570 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont65rillou i76notemratc! 0 pseudopotmeninalis not654illou i76notemratc! 0 pseudopotmeninalis not65 656p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 72230 -633 ( -04 198 2802) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 838264 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 85267 -603 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat862345 -603 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)653 0.12943901030199623.859eV)0 0.8u 2301E+01 1E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E467 19 34.902eV9.921 0.8073753E4478 9 80357eV9240 0.431528714E3827 19.614eV87473 0.27947451399016 34.902eV8.069 0.9708327E36401 37.257eV75E17 0.27947451344929E28.614eV6.59 0.3012057E29109 37.257eV)0133 0.1082604E283100 36.077eV4091 0.90355161+44565 34.902eV30867 0.43152871 33503 200459e3305 6 0.4315287108064 37.257eV97+06 0.43152871070853 110693e2)0140 0.43152871065890 280693e290005 0.3012477E050629 80357eV)05 0.1160647935867 20.053e2544 6 0.43152879356533 20.053e2544 1 0.90355168949969 28.6353V41354 0.90355168698234 20.053eV37669 -0.83208608589271 8.837eV303 0.12885988578316 20.053eV30343 0.279474584 5566 20.053eV30063 0.10203158371745 20.053eV)07 E 0.12958348085681 20.053eV27002 0.1006088802818 11.411eV1084 0.10203157946346 20.053eV17623 0.27947457913041 34.830eV1.533 0.10203154093247 34.830e11013 0.18042223830081 11.411e16742 0.75025273 78 08 2.264eV67283 0.30124773632952 11.411eV)0886 0.43152873627750 11.411eV95872 0.2320667355E354 28.6353V9066 0.23206673179750 11.411eV)0653 0.27947453074167 11.411eV)036 0.90355161+486109E-13 ( V3139 0.301205797o2752 -6.777eV)0643 0.27947454717 01E-6.777eV)028 0.23206673074431 -6.777e 0083b 0.8073-47569E492 -6.777e-1054 0.1160-217384204E-6.777e-)000 0.1160-211259632 34.830e-3442 0.1082-21154 711 34.830e-4121 0.es:1697752E+01 ( 46.199eV)654 0.12943901030285154.859eV)0 0.8u 1E+01 1E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E472938 210357e427081 0.8073753E472936 210357e427081 0.8073753E413367 19.614eV8746 0.431528714E3367 19.614eV8746 0.431528713 0803 200459e37084 0.10203151385755 34.902eV7470( 0.1286446E2n8816 280459e301343 0.2794745E29095 37.257eV)012( 0.1286446E270715E280693eV4457 0.37734481270715E280693eV4457 0.3773448108519 37.257eV90533 0.1082604E085192 37.257eV90533 0.1082604E081455E280693e2)042 0.37734481074258 36.008e2)0232 0.43152878982451 34.830eV4044 0.12885988982450 34.830eV4044 0.128859886994b3 34.830eV30672 0.23206678530073 34.830eV302 2 0.10203158479737 20.053eV300 5 0.80737538479736 20.053eV300 5 0.80737538462708 2.264eV3002 0.37734488315 48 2.264eV)0627 0.88265778082721 34.830eV1.99 0.23206678043578 28.635321.88 0.37734488043574 28.635321.88 0.37734487974918 28.635321.701 0.80737534037245 20.053e16798 0.10203153956362 34.830e16776 0. -727(807176 7.937eV67360 0.43152873792222 34.830e12331n 0.43152873750176 7.937eV67205 0.30124773750176 7.937eV67205 0.30124773477836 28.6353V9046 0.23206673477833 28.6353V9046 0.23206678808527 -6.777eV2739 0.43152876E31288 -6.777eV106 0.37734482047386 -6.777e 00557 0.75025272047288 -6.777eV00557 0.7502-476685967 -6.777e-10819 0.7502-476686056 -6.777e-10819 0.7502-471089394 20.053e-24964 0.9035-77E367276 7.937e-35721 0.es:1697752E+01 ( 46.199eV)655 0.12943901030370684.859eV)0 0.8u 6543E+01 1E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E448654 270757eV)042 0.4315287142E76 19.614eV87743 0.2794745E417138 280693eV80563 0.27947451414551 20.008eV8.4 2 0.15676491410109 20.008eV8.371 0.15676491410109 20.008eV8.371 0.15676491305675 20.077eV5752( 0.1286446E297864 280693eV53317 0.1286446E297864 280693eV53317 0.1286446E292E71 20.008eV54167 0.7502527E090980 280693e290687 0.8073753E087814 2.614eV906+E 0.1295834E087814 2.614eV906+E 0.1295834E087651 20.008eV90597 0.882657787o2387 11.411eV3570 0.37734488661558 2.264eV30569 0.37734488661551 2.264eV30569 0.37734488478 71 8.837eV30) 0.12885988418178 2.264eV)090 0.12958348328061 20.053eV27662 0.12958348328060 20.053eV27662 0.12958348224213E20.053eV27319 -0.8320860819852 34.830eVon310 0.23206678134886 28.6353V)0136 0.23206678134886 28.6353V)0136 0.23206678096729 11.411eV)0032 0.102031540357309E-13 ( 1679 2 0.1567649391232 34.830e107646 0.1295649391232 34.830e107646 0.12956493886234 34.830e1075 0.80737533878842 34.830e167555 0.301247737+0656 7.937eV67179 0.301247737+0655 7.937eV67179 0.30124773644903 34.830e 959 0.37734485654541E-6.777eV)05 0 0.2794 4632308 9 -6.777e 00870 0.2794 4632308 6 -6.777e 00870 0.2794 461536122 -6.777e 0041 0.1082-217192070 -6.777e-10957 0.7502-478927259 - 0814e-2042 0.1160-218927260 - 0814e-2042 0.1160-21114247 20.053e-35100 0.es:1697752E+01 ( 46.199eV)656 0.12943901030456215.859eV)0 0.8u 9388E+01 1E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E448653 280693eV9542 0.4315287142E773E19.614eV87743 0.2794745E417134E280693eV80562 0.15676491414550 28.008eV8.4 2 0.15676491410109 20.008eV8.371 0.15676491410109 20.008eV8.371 0.15676491305675 20.077eV5752( 0.1286446E297864 280693eV53317 0.1286446E297864 280693eV53317 0.1286446E292E71 20.008eV54167 0.7502527E090980 280693e290687 0.8073753E087814 2.614eV906+E 0.1295834E087814 2.614eV906+E 0.1295834E087650 280693e290597 0.882657787o2387 11.411eV3570 0.37734488661551 2.264eV30569 0.37734488661550 2.264eV30569 0.37734488478 70 2.264eV30) 0.12885988418174 28.6353V)090 0.12958348328061 20.053eV27662 0.12958348328060 20.053eV27662 0.12958348224214 28.6353V)0319 -0.83208608198528 2.264eV)0310 0.2320667813488 34.830eVon136 0.23206678134886 28.6353V)0136 0.23206678096728 2.264eV)0032 0.102031540357309E-13 ( 1679 2 0.15676493912328 2.264eV67646 0.1295649391232 34.830e107646 0.12956493886235 7.937eV675 0.80737533878842 34.830e167555 0.301247737+0656 7.937eV67179 0.301247737+0655 7.937eV67179 0.30124773644903 34.830e 959 0.37734485654537E-6.777eV)05 0 0.2794 463230909 -6.777e 00870 0.2794 463230889 -6.777e 00870 0.2794 461536134 -6.777e 0041 0.1082-217192075 -6.777e-10957 0.7502-478927254 - 0814e-2042 0.1160-218927261 - 0814e-2042 0.1160-21114247 20.053e-35100 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont65ectmoesd80notemratc! 0 pseudopotmeninalis not658ctmoesd80notemratc! 0 pseudopotmeninalis not65 660p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 877888 -603 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 899467 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 968747 -603 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat988500 -603 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)657 0.12943901030541746.859eV)0 0.8u 1731E+01 1E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E47294b 34.902e4 -081 0.8073753E450053 280693eV9545 0.37734481413368 280693eV8046 0.431528714E3368 280693eV8046 0.431528713 0803 200459e37084 0.10203151385754 200459e37070( 0.1286446E2n8816 280459e301343 0.2794745E29095 37.257eV)012( 0.1286446E270716 36.008eV4057 0.37734481270716 36.008eV4057 0.3773448108519 37.257eV90533 0.1082604E08519 37.257eV90533 0.1082604E08E449 80357eV9042 0.37734481074258 36.008e2)0232 0.43152878982451 34.830eV4044 0.12885988982451 34.830eV4044 0.128859886993869E-13 ( V30672 0.23206678530077 20.053eV302 2 0.10203158479737 20.053eV300 5 0.80737538479736 20.053eV300 5 0.80737538462710 2.264eV30)2 0.37734488315 4 34.830eVon627 0.88265778082723 11.411e21.99 0.23206678043579 20.053eV1788 0.37734488043577 20.053eV1788 0.37734487974924 28.635321.701 0.80737534037241 11.411e16798 0.10203153956368 2.264eV6776 0. -727(807186 7.937eV67360 0.43152873792213E20.053e12331n 0.43152873750174 34.830e107205 0.30124773750151 34.830e107205 0.30124773477858 28.6353V9046 0.23206673477836 28.6353V9046 0.23206678808514 -6.777eV2739 0.43152876E31279 -6.777eV106 0.37734482047376 -6.777e 00557 0.75025272047360 - 0814e 00557 0.7502-476686037 -6.777e-10819 0.7502-476686050 -6.777e-10819 0.7502-471089394 20.053e-24964 0.9035-77E367277 34.830e-35721 0.es:1697752E+01 ( 46.199eV)658 0.12943901030627276.859eV)0 0.8u 5756E+01 1E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E4478 8 280693eV9540 0.43152871432 92 28.008eV80989 0.9708327E4E3828 36.008eV)0473 0.27947451399015 280357eV80069 0.9708327E36401 37.257eV75E17 0.27947451344929E28.614eV6.59 0.3012057E29109 37.257eV)0133 0.1082604E283100 36.077eV4091 0.90355161+44565 34.902eV30867 0.43152871 33503 200459e3305 6 0.4315287108064 37.257eV97+06 0.43152871070853 110693e2)0140 0.43152871065890 280693e290005 0.3012477E050628 36.008eV)05 0.1160647935867 20.053e2544 6 0.43152879356533 20.053e2544 1 0.903551689499709E-13 ( V41354 0.90355168698234 20.053eV37669 -0.83208608589268 2.264eV303 0.12885988578316 20.053eV30343 0.279474584 5565 20.053eV30063 0.10203158371745 20.053eV)07 E 0.12958348085680 20.053eV27002 0.10060888028188 28.635321.84 0.10203157946345 20.053eV17623 0.27947457913041 34.830eV1.533 0.10203154093247 34.830e11013 0.18042223830081 11.411e16742 0.75025273 78 08 2.264eV67283 0.30124773632952 11.411eV)0886 0.43152873627750 11.411eV95872 0.2320667355E355 20.053e 9566 0.23206673179749 34.830e )0653 0.27947453074166 7.937eV8036 0.90355161+4859 2.264e 3139 0.301205797o2746 -6.777eV)0643 0.27947454717 09E-6.777eV)028 0.23206673074439 -6.777e 0083b 0.8073-47569E496 -6.777e-1054 0.1160-217384209 - 0814e-2000 0.1160-211259632 34.830e-3442 0.1082-21154 711 34.830e-4121 0.es:1697752E+01 ( 46.199eV)659 0.129439010307o2807.859eV)0 0.8u ( 38.0 1E+01455V)0 0.1360968E+01 ( 34.115eV.1356247)0 04281 ( 34.342eV)0 0.1349421E464963 280693eV95864 0.27947451422724E280693eV80715 0.3012477E382864 200459e370633 0.1082604E369131 20.008eV77256 0.1082604E33234b 34.902eV6.2 5 0.3012477E301976 280459e301510 0.2320667128 503 200459e301035 0.3012477E279007 36.008eV4.8 0.2320667122521 37.257eV35340 0.43152871196561 20.008eV20560 0.43152871072925E280693e2)0196 0.43152871049652 36.840eV80563 0.27947451042459 80357eV)0367 0.7502527E021642 11.614eV708+E 0.12958349734384 28.6353V604 0.11606479 350 2.264eV6042 0.1288598926361 20.053e254 0 0.37734488951992 28.6353V41360 0.4315287 81 709 11.411e23099 0.23206678545016 20.053eV30252 0.15676498524302 28.6353V30196 0.43152878366546 28.6353V)0.67 0.88265778E54613 20.053eV241 0 0.4315287 048994 11.411e21.90E 0.75025277963115 20.053eV17669 -0.83208607863345 20.053eV1739 0.43152874147742 34.830e110287 0.2794 463841659 8.561eV67454 0.10.91083552446 28.6353V9066 0.95880573545381 34.830eV90648 0.43152873451468 28.6353V9039 0.462192331n8868 28.6353V807 0.90355162 72285 20.053eV70540 0.10.9108260025 2.264eV7007 0. -7271655359 34.830e 485 4 0.27947451374126 28.6353V3073 0.11606478486313E-6.777eV)0309 0.882657762026 0 -6.777eV1068 0.1082-215888854 -6.777e-1060( 0. --47 28 831 - 0814e-20256 0.1082-77E386937 34.830e-35774 0.9035-47E6 2872 28.6353-40570 0.es:1697752E+01 ( 46.199eV)660 0.12943901030798338.859eV)0 0.8u ( 38 1E+01455V)0 0.1360968E+01 ( 34.115eV8543E+01)0 04281 ( 34.342eV)0 0.1349421E45179 37.257eV95506 0.43152871416665 280357eV80550 0.4315287135002b 34.902eV6.736 0.43152871339230 280693eV6.44 0.12885981304781 20.008eV545+5 0.3012477E290953 200459e30112( 0.1286446E27893 20693eV438 0.7502527E272698 36.008eV4.632 0.2320667121617 220459e3300 0 0.10.9108E16959 27.077eV1.82 0.1020315E05897 220459eV)081 0.1020315E030718 36.008eV)004 0.1295834 018343 270757eV)071 0.95880571007867 270757eV)042 0.10203159949212 28.6353V70) 0.12885989937911 28.6353V70)4 0.12885989527849 28.6353V 927 0.88265779174694 11.411e24196 0. -7279044944 11.411e2416 3 0.27947458647 21 2.264eV30532 0.23206678493177 20.053eV3011 0.95880578345677 28.6353V)0710 0.23206678181614 28.6353V)0263 0.102031581 1981 20.053eV27055 0.80737538) 637 20.053eV17970 0.431528778 8879 20.053eV17 40 0.27947454179401 11.411e1103 0.1288598384 956 7.937eV67457 0.75025273499676 28.6353V90523 0.27947453496868 28.6353V9051 0.10203153 2662 11.411eV)0307 0.80737532790340 34.830e 74593 0.27947452323015 20.053eV67321 0.807375321114 7 11.411eV5074 0.1020315208220 2.264eV5066 0.90355161798450 11.411eV48894 0.7502527E270567 34.830eV30457 0.7502527E027 56 28.6353V)079b 0.8073-476294587 -6.777e-107 3 0.2794-218926016 -6.777e-2042 0.1160-21146 036 7.937e-3598 0.1295-2117637409E-13 ( -40790 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont661 662 66rillou i76notemratc! 0 pseudopotmeninalis not664p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 84 97 -633 ( -04 198 2802) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 180511 -633 ( -04 198 2802) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= E7 511 -633 ( -04 198 2802) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat162353 -633 ( -04 198 2802) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)661 0.12943901041657910.859eV)0 0.8u )0 06543E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E44027 37.257eV951 2 0.15676491421919 20.008eV8.69 0.1288598130 975 20.077eV57456 0.1082604E28 953 200459e301074 0.2320667128 953 200459e301074 0.2320667127035 270757e3405 0.37734481263901 20.008eV453 3 0.27947451243233 200459e330833 0.1082604E243233 200459e330833 0.1082604E199307 36.008eV20635 0.3012477E037451 20.008eV8023 0.95880571022420 270757eV)082 0.75025271016500 270757eV)066 0.95880571016500 270757eV)066 0.95880571001051 20.008eV77 40 0.43152879 76259 34.830eV60603 0.10826049 76258 34.830eV60603 0.1082604935 412 28.6353V57440 0.27947459067618 28.635324067 0.23206678668410 2.264eV30588 0.23206678668410 2.264eV30588 0.232066785 8827 20.053eV30154 0.90355168158950 20.053eV27202 0.10060888E05815 28.6353Von057 0.10060888E05815 28.6353Von057 0.10060887867045 20.053eV17407 0.80737534080532 34.830e1101 4 0.27947453838394 20.053eV67445 0.27947453838394 20.053eV67445 0.279474537 4056 7.937eV67134 0.10.91082457760 11.411eV6068 0.108210822071 1 34.830eV60006 0.431528722071 1 34.830eV60006 0.43152872099486 28.6353V547 3 0.279474519656 2.264eV50340 0.27947451825296 28.6353V41967 0.27947451825296 28.6353V41967 0.27947451567504 20.053eV402 5 0.1082-219688430 - 0814e-20636 0.1082-77E252948 2.264e-3440 0.1160-211252948 2.264e-3440 0.1160-211546311 34.830e-41208 0.es:1697752E+01 ( 46.199eV)662 0.12943901041743441.859eV)0 0.8u )763E+016543E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E44042 37.257eV951 6 0.43152871439689 80357eV9217 0. -7271315903 200459e3018 8 0.31468511301938 210357eV57428 0.31468511301937 210357eV57428 0.31468511275963 280693eV45721 0.3146851127196 270757e340612 0.2320667124588 37.257eV3590E 0.75025271245886 37.257eV3590E 0.75025271206361 20.008eV20827 0.7502527E056469 80357eV)074 0.37734481035811 20.008eV8018 0.1020315E033872 36.840eV80133 0.1082604E033872 36.840eV80133 0.10826049763151 34.830e260567 0.27947459587714 28.6353V600 0 0.43152879587714 28.6353V600 0 0.43152879206049 28.6353V 051 0.27947458 19654 11.411e2414 0.11606478609492 28.6353V30428 0.31468518609491 28.6353V30428 0.31468518468944 20.053eV37045 0.27947458168962 34.830eV27229 0. -72781158709E-13 ( Von085 0. -72781158709E-13 ( Von085 0. -7277884876 28.6353V17456 0.10826044079397 20.053e1101 1 0.27947453844843E20.053e123462 0.12958343844843E20.053e123462 0.12958343735449 8.561eV6716 0.8073753278761 2.264eV7058 0.1020315254131 2.264eV6091 0.90355162541318 2.264eV6091 0.90355162310531 34.830eV60287 0.2794 46E7 2976 28.6353V41825 0.30124771500561 20.053eV4 083 0.30124771500561 20.053eV4 083 0.30124771 40342 11.411eV303 5 0.1082-219463629 - 0814e-20575 0.1082-211227806 7.937e-35341 0.4315-211227806 7.937e-35341 0.4315-21152204 20.053e-40136 0.es:1697752E+01 ( 46.199eV)663 0.12943901041828 71.859eV)0 0.8u 8713E+016543E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E438 83 280693eV95133 0.1082604E434990 34.902eV9.04 0.37734481351196 36.008eV607 0.37734481335663 280693eV65346 0.37734481335663 280693eV65346 0.37734481309606 280459e301636 0.4315287127 782 280693eV45771 0.1082604E255756 36.008eV40171 0.1082604E255756 36.008eV40171 0.1082604E227450 36.077eV354+E 0.1295834E0769 9 80357eV90307 0.7502527E059571 20.008eV80833 0.1082604E059014 2.614eV)0817 0.7502527E059014 2.614eV)0817 0.75025279386371 8.837eV5.542 0.37731119272002 28.6353V5723 0.95880579272000 28.6353V5723 0.95880578923 73 34.830eV412 E 0.129583488286209E-13 ( V41020 0.10.91088477968 2.264eV30013 0.10826048477967 2.264eV30013 0.1082604837 201 20.053eV277 2 0.15676498194916 28.6353V)0300 0.2320667813893 2.053eV24147 0.23206678138938 2.053eV24147 0.23206677936986 28.6353V1759 0.3012057+074363 11.411e110087 0.2794 463863219 8.561eV67512 0.2794 463863217 8.561eV67512 0.2794 463768689 8.561eV672 5 0.30124773224921 2.264eV8077 0. -7272997371 2.264eV8015 0. -7272997369 2.264eV8015 0. -7272793938 2.264eV70603 0.1082604EE37650 11.411eV37640 0.43152871065678 2.264eV20900 0.43152871065678 2.264eV20900 0.43152878 81309E-6.777eV)019 0.1160-218820658 -6.777e-20400 0.4315-211154119 8.561e-35141 0.4315-211154119 8.561e-35141 0.4315-211441615 28.6353-3492 0.es:1697752E+01 ( 46.199eV)664 0.129439010419E4502.859eV)0 0.8u 2301E+014551E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E437050 34.902eV9.1 4 0.27947451424198 36.008eV)07 5 0.3012477E40015 37.257eV801 1 0.279474513792 36.077eV70532 0.232066713792 36.077eV70532 0.23206671358633 280693eV65971 0.1082604E289411 20.008eV54087 0.2794 46o27429 220459e340676 0.2794 46o27429 220459e340676 0.2794 46o258928 36.008eV4.257 0.7502527E087598 36.008e2)0595 0.3012477E07 241E28.614eV9034E 0.1295834E0778 9 80357eV9033E 0.1295834E0778 9 80357eV9033E 0.12958349021188 28.635324.54 0.37734488945387 28.635324.342 0.37734488945387 28.635324.342 0.37734488654553 11.411e230550 0.43152878616337 2.264eV30446 0.43152878367393 20.053eV24769 -0.83208608367392 20.053eV24769 -0.83208608266561 20.053eV27495 0.30124778222151 20.053eV2737 0.23206678149362 34.830eV2717 0. -7278149361 34.830eV2717 0. -7278013425 28.6353V17806 0.10826044061163 11.411e110051 0.27947453887893 8.561eV675 0.43152873887893 8.561eV675 0.43152873818934 34.830e10739 0.462192336E0873 34.830e 9582 0.10203153415051 34.830eV902 3 0.27947453415050 34.830eV902 3 0.27947453254888 28.6353V80857 0.75025279280768E-6.777eV)0525 0.30124776628444 - 0814eV)08 0.23206676628436 -6.777eV)08 0.23206674+48651E-6.777eV)0156 0.1082-777905355 - 0814e-20151 0.4315-21103719 2.264e-2082 0.7502-21103719 2.264e-2082 0.7502-211313685 28.6353-34575 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont66 666 66ectmoesd80notemratc! 0 pseudopotmeninalis not668p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 909255 -603 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 869066 -603 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 882075 -603 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat929024 -603 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)665 0.12943901050.14233.859eV)0 0.8u 1E+014551E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E450152 280693eV944 1 0.9035516E448653 280693eV9542 0.4315287142E773E19.614eV87743 0.2794745E414548 36.008eV)04 2 0.15676491410110 280693eV8.371 0.15676491410109 20.008eV8.371 0.15676491305674 280693eV5352( 0.1286446E297864 280693eV53317 0.1286446E297863 280693eV53317 0.1286446E292E71 20.008eV54167 0.7502527E090980 280693e290687 0.8073753E087814 2.614eV906+E 0.1295834E087814 2.614eV906+E 0.1295834E087651 20.008eV90597 0.882657787o2386 20.053eV3070 0.37734488661552 28.6353V30569 0.37734488661551 2.264eV30569 0.37734488478 64 20.053eV370 0.12885988418174 28.6353V)090 0.12958348328062 34.830eV27662 0.12958348328062 34.830eV27662 0.12958348224223 34.830eVon319 -0.8320860819852 34.830eVon310 0.232066781348909E-13 ( Von136 0.232066781348899E-13 ( Von136 0.23206678096728 2.264eV)0032 0.10203154035728 2.264eV679 2 0.15676493912326 7.937eV67646 0.12956493912317 8.561eV67646 0.12956493886237 8.561eV675 0.80737533878842 34.830e167555 0.301247737+0668 2.264eV67179 0.301247737+0656 7.937eV67179 0.30124773644903 34.830e 959 0.37734485654547E-6.777eV)05 0 0.2794 463230924 -6.777e 00870 0.2794 4632308 9 -6.777e 00870 0.2794 461536159 -6.777e 0041 0.1082-217192071 -6.777e-10957 0.7502-478927246 -6.777e-2042 0.1160-218927248 -6.777e-2042 0.1160-211142472 34.830e-34100 0.es:1697752E+01 ( 46.199eV)666 0.12943901050.85563.859eV)0 0.8u 4551E+014551E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E478 98 210357e427246 0.37734481473807 36.008e427E05 0.37734481463105 280693eV95813 0.2794745E412489 20.008eV8.436 0.43152871412488 20.008eV8.436 0.43152871412488 20.008eV8.436 0.43152871318981 20.008eV548 2 0.1567649131606 270757e354812 0.1567649131606 270757e354812 0.1567649131606 270757e354812 0.156764910911 9 80357eV9069 0.128859810911 9 80357eV9069 0.128859810911 9 80357eV9069 0.12885981090515E280693e2)06 5 0.80737538505875 20.053eV30146 0.43152878505875 20.053eV30146 0.43152878505875 20.053eV30146 0.43152878432 88 2.264eV)0947 0.23206678271119 8.561eV)0507 0.23206678271119 8.561eV)0507 0.23206678271119 8.561eV)0507 0.23206678196154 28.6353V)0303 0.23206678196153 28.6353V)0303 0.2320667816E243 28.6353V)0 0 0.3773448816E242 28.6353V)0 0 0.3773448816E242 28.6353V)0 0 0.37734483994548 36.937eV67813 0.10826043994547 36.937eV67813 0.10826043940246 7.937eV6772 0.75025273940245 7.937eV6772 0.75025273940245 7.937eV6772 0.75025273908433 8.561eV67635 0.30124773908433 8.561eV67635 0.30124773908433 8.561eV67635 0.30124772724521 -6.777e 0074E 0.1295834E0E1611 -6.777e 002 5 0.807375310E1608 -6.777e 002 5 0.807375310E15 6 -6.777e 00275 0.1082-217695169 - 0814e-20094 0.1082-217695175 - 0814e-20094 0.1082-217695178 - 0814e-20094 0.1082-219444865 - 0814e-20570 0.es:1697752E+01 ( 46.199eV)667 0.129439010501 94.859eV)0 0.8u 9388E+014551E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E478 98 210357e427246 0.37734481463105 280693eV95813 0.2794745E418113E19.614eV87589 0.9708327E4E2488 20.008eV8.436 0.43152871412488 20.008eV8.436 0.43152871412488 20.008eV8.436 0.43152871318981 20.008eV548 2 0.1567649131606 270757e354812 0.1567649131606 270757e354812 0.1567649131606 270757e354812 0.156764910911 9 80357eV9069 0.128859810911 9 80357eV9069 0.128859810911 9 80357eV9069 0.12885981090515E280693e2)06 5 0.80737538505876 20.053eV30146 0.43152878505876 20.053eV30146 0.43152878505875 20.053eV30146 0.43152878432 8 34.830eVon947 0.23206678271119 8.561eV)0507 0.23206678271119 8.561eV)0507 0.23206678271118 8.561eV)0507 0.23206678196154 28.6353V)0303 0.23206678196154 28.6353V)0303 0.2320667816E243 28.6353V)0 0 0.3773448816E242 28.6353V)0 0 0.3773448816E242 28.6353V)0 0 0.37734483994549 8.561eV67813 0.10826043994547 36.937eV67813 0.10826043940247 7.937eV6772 0.75025273940246 7.937eV6772 0.75025273940246 7.937eV6772 0.75025273908432 8.561eV67635 0.30124773908432 8.561eV67635 0.30124773908432 8.561eV67635 0.30124772724514 -6.777e 0074E 0.1295834E0E1619 -6.777e 002 5 0.807375310E1607 -6.777e 002 5 0.807375310E15 7 -6.777e 002 5 0.8073-217695170 - 0814e-20094 0.1082-217695176 - 0814e-20094 0.1082-217695182 - 0814e-20094 0.1082-219444861 - 0814e-20570 0.es:1697752E+01 ( 46.199eV)668 0.12943901050256625.859eV)0 0.8u 1731E+014551E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E450152 280693eV944 1 0.9035516E448653 280693eV9542 0.43152871417134E280693eV80562 0.15676491414548 36.008eV)04 2 0.15676491410109 20.008eV8.371 0.15676491410109 20.008eV8.371 0.15676491305675 20.077eV5752( 0.1286446E297864 280693eV53317 0.1286446E297864 280693eV53317 0.1286446E292E71 20.008eV54167 0.7502527E090980 280693e290687 0.8073753E087814 2.614eV906+E 0.1295834E087814 2.614eV906+E 0.1295834E087650 280693e290597 0.882657787o2384 20.053eV3770 0.37734488661551 2.264eV30569 0.37734488661545 2.264eV30569 0.37734488478 74 20.053eV370 0.12885988418174 28.6353V)090 0.12958348328061 20.053eV27662 0.12958348328057 20.053eV27662 0.12958348224214 28.6353V)0319 -0.83208608198528 2.264eV)0310 0.232066781348999E-13 ( Von136 0.232066781348929E-13 ( Von136 0.23206678096727 20.053eV27032 0.102031540357309E-13 ( 1679 2 0.15676493912308 2.264eV67646 0.12956493912307 8.561eV67646 0.12956493886236 7.937eV675 0.80737533878842 34.830e167555 0.301247737+0677 8.561eV67179 0.301247737+0675 8.561eV67179 0.30124773644904 28.6353V909 0.37734485654551E-6.777eV)05 0 0.2794 463230916 -6.777e 00870 0.2794 463230816 -6.777e 00870 0.2794 461536162 -6.777e 0041 0.1082-217192074 -6.777e-10957 0.7502-478927156 -6.777e-2042 0.1160-218927254 - 0814e-2042 0.1160-2111424749E-13 ( -35100 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont66 670 671 672p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 857391 -603 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 922973 -603 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 836209 - 03 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat180844 -633 ( -04 198 2802) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)669 0.12943901050342155.859eV)0 0.8u 5756E+014551E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 04281 ( 34.342eV)0 0.1349421E437052 280693eV941 4 0.27947451426511 20.008eV)081 0.3773448140015 37.257eV801 1 0.279474513792 36.077eV70532 0.232066713792 36.077eV70532 0.23206671358634 280693eV65971 0.1082604E289409 20.008eV54087 0.2794 46o27429 220459e340676 0.2794 46o27429 220459e340676 0.2794 46o258928 36.008eV4.257 0.7502527E08759 37.257eV90595 0.3012477E07 241E28.614eV9034E 0.1295834E0778 9 80357eV9033E 0.1295834E0778 8 80357eV9033E 0.129583490211909E-13 ( V4154 0.37734488945391 28.6353V4.342 0.37734488945389 28.6353V4.342 0.37734488654553 11.411e230550 0.43152878616336 20.053eV30446 0.43152878367392 20.053eV24769 -0.83208608367392 20.053eV24769 -0.83208608266557 20.053eV27495 0.301247782221509E-13 ( Von37 0.232066781493609E-13 ( Von17 0. -72781493599E-13 ( Von17 0. -7278013424 28.635321.806 0.10826044061163 11.411e110051 0.27947453887893 8.561eV675 0.43152873887893 8.561eV675 0.43152873818935 8.561eV6739 0.462192336E0874 28.6353V9082 0.10203153415051 34.830eV902 3 0.27947453415051 34.830eV902 3 0.27947453254888 28.6353V80857 0.75025279280763E-6.777eV)0525 0.30124776628446 -6.777eV)08 0.23206676628439 -6.777eV)08 0.23206674+48660 -6.777eV10156 0.1082-777905356 -6.777e-20151 0.4315-21103719 2.264e-2082 0.7502-21103719 2.264e-2082 0.7502-211313685 28.6353-34575 0.es:1697752E+01 ( 46.199eV)670 0.12943901050427686.859eV)0 0.8u ( 38.04551E+01455V)0 0.1360968E+01 ( 34.115eV.1356247)0 04281 ( 34.342eV)0 0.1349421E438 83 280693eV95133 0.1082604E423264E280693eV8072( 0.1286446E351196 36.008eV607 0.37734481335663 280693eV65346 0.37734481335663 280693eV65346 0.37734481309606 280459e301636 0.4315287127 780 36.077eV40773 0.1082604E255756 36.008eV40171 0.1082604E255755 36.008eV40171 0.1082604E227454E280693eV354+E 0.1295834E0769 9 80357eV90307 0.7502527E059571 20.008eV80833 0.1082604E059014 2.614eV)0817 0.7502527E059013 2.614eV)0817 0.75025279386371 8.837eV5.542 0.37731119272003 20.053e25423 0.95880579272003 20.053e25423 0.95880578923 79 28.6353V4.2 E 0.12958348828618 28.6353240020 0.10.91088477967 2.264eV30013 0.10826048477967 2.264eV30013 0.1082604837 1999E-13 ( Von7 2 0.15676498194913 28.6353V)0300 0.2320667813893 2.053eV24147 0.23206678138938 2.053eV24147 0.23206677936986 28.6353V1759 0.3012057+074366 7.937eV10087 0.2794 463863219 8.561eV67512 0.2794 463863219 8.561eV67512 0.2794 463768689 8.561eV672 5 0.30124773224918 28.6353V8077 0. -7272997369 2.264eV8015 0. -7272997368 2.264eV8015 0. -7272793939 2.264eV70603 0.1082604EE37649 34.830e 37640 0.4315287106567 2.264eV20900 0.4315287106567 2.264eV20900 0.43152878 81309E-6.777eV)019 0.1160-218820654 - 0814e-20400 0.4315-211154119 8.561e-35141 0.4315-2111541209E-13 ( -35141 0.4315-211441616 7.937e-3592 0.es:1697752E+01 ( 46.199eV)671 0.12943901050513217.859eV)0 0.8u ( 38 4551E+01455V)0 0.1360968E+01 ( 34.115eV8543E+01)0 04281 ( 34.342eV)0 0.1349421E44042 37.257eV951 6 0.43152871422316 34.902eV8.7 4 0.27947451315904 280693eV538 8 0.31468511301938 210357eV57428 0.31468511301938 210357eV57428 0.31468511275963 280693eV45721 0.3146851127196 270757e340612 0.2320667124588 37.257eV3590E 0.75025271245886 37.257eV3590E 0.75025271206359 80357eV20827 0.7502527E056470 280693e2)074 0.37734481035811 20.008eV8018 0.1020315E033872 36.840eV80133 0.1082604E033871 36.840eV80133 0.10826049763152 20.053eV60567 0.27947459587714 28.6353V600 0 0.43152879587714 28.6353V600 0 0.43152879206050 28.6353V57051 0.27947458 19653 34.830eV414 0.11606478609490 2.264eV30428 0.31468518609490 2.264eV30428 0.31468518468942 28.6353V30045 0.27947458168965 28.6353Von229 0. -7278115874 28.6353V)0085 0. -7278115874 28.6353V)0085 0. -7277884875 20.053eV17456 0.10826044079397 20.053e1101 1 0.27947453844841 11.411e167462 0.12958343844840 11.411e167462 0.12958343735450 11.411e16716 0.80737532787618 2.264eV7058 0.10203152541322 34.830eV6091 0.90355162541321 34.830eV6091 0.90355162310532 34.830eV60287 0.2794 46E7 2976 28.6353V41825 0.30124771500563 28.6353V41083 0.30124771500562 28.6353V41083 0.30124771 40343 28.6353V303 5 0.1082-219463623 - 0814e-20575 0.1082-211227805 28.6353-34341 0.4315-211227805 28.6353-34341 0.4315-2115220449E-13 ( -40136 0.es:1697752E+01 ( 46.199eV)672 0.1294390106537 789.859eV)0 0.8u )0 09388E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E44027 37.257eV951 2 0.15676491421959 20.008eV8.694 0.7502527E30 930 280693eV57455 0.3012477E28 953 200459e301074 0.2320667128 952 200459e301074 0.2320667127035 270757e3405 0.3773448126390 270757e3403 3 0.27947451243233 200459e330833 0.1082604E243233 200459e330833 0.1082604E199308 210357eV20635 0.3012477E037450 280693e2)023 0.95880571022420 270757eV)082 0.75025271016500 270757eV)066 0.95880571016500 270757eV)066 0.95880571001051 20.008eV77 40 0.43152879 762609E-13 ( V60603 0.10826049 76259 34.830eV60603 0.1082604935 412 28.6353V57440 0.27947459067619 28.6353V4.67 0.23206678668409 11.411e230588 0.23206678668409 11.411e230588 0.232066785 8829 11.411e230154 0.90355168158952 28.6353V)0 02 0.10060888E05814 28.6353V)0057 0.10060888E05814 28.6353V)0057 0.10060887867046 28.6353V17407 0.80737534080534 34.830e1101 4 0.27947453838392 34.830e167445 0.27947453838392 34.830e167445 0.279474537 4058 2.264eV67134 0.10.91082457760 11.411eV6068 0.108210822071 1 34.830eV60006 0.431528722071 1 34.830eV60006 0.43152872099485 20.053eV547 3 0.279474519656 8 20.053eV54340 0.27947451825298 20.053eV41967 0.27947451825298 20.053eV41967 0.27947451567503 28.6353V412 5 0.1082-219688428 - 0814e-20636 0.1082-77E252948 2.264e-3440 0.1160-211252948 2.264e-3440 0.1160-211546311 34.830e-41208 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont67rillou i76notemratc! 0 pseudopotmeninalis not674illou i76notemratc! 0 pseudopotmeninalis not67 676p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 75856 -633 ( -04 198 2802) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 180221 -633 ( -04 198 2802) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 171209 - 33 ( -04 198 2802) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat909185 -603 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)673 0.12943901065458320.859eV)0 0.8u )763E+019388E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E439689 80357eV9217 0. -7271422316 34.902eV8.7 4 0.27947451315903 200459e3018 8 0.31468511301938 210357eV57428 0.31468511301938 210357eV57428 0.31468511275963 280693eV45721 0.3146851127196 270757e340612 0.2320667124588 37.257eV3590E 0.75025271245886 37.257eV3590E 0.75025271206360 280693eV20827 0.7502527E056469 80357eV)074 0.37734481035811 20.008eV8018 0.1020315E033872 36.840eV80133 0.1082604E033872 36.840eV80133 0.10826049763151 34.830e260567 0.27947459587715 34.830e2600 0 0.43152879587714 28.6353V600 0 0.43152879206049 28.6353V 051 0.27947458 19655 34.830e24.4 0 0.4315287 609492 28.6353V30428 0.31468518609492 28.6353V30428 0.31468518468943 11.411e230045 0.27947458168963 28.6353V)0 29 0. -72781158709E-13 ( Von085 0. -72781158699E-13 ( Von085 0. -7277884877 20.053eV17456 0.10826044079399 8.561eV101 1 0.27947453844841 11.411e167462 0.12958343844841 11.411e167462 0.12958343735451 11.411e16716 0.8073753278761 2.264eV7058 0.1020315254131 2.264eV6091 0.90355162541318 2.264eV6091 0.90355162310530 11.411eV60287 0.2794 46E7 2974 20.053eV40825 0.30124771500562 28.6353V41083 0.30124771500562 28.6353V41083 0.30124771 40342 11.411eV303 5 0.1082-219463627 - 0814e-20575 0.1082-211227806 7.937e-35341 0.4315-211227806 7.937e-35341 0.4315-21152204 20.053e-40136 0.es:1697752E+01 ( 46.199eV)674 0.1294390106533485 .859eV)0 0.8u 8713E+019388E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E438084 80357eV92133 0.1082604E438084 80357eV92133 0.1082604E351194 280693eV657 0.37734481335665 280693eV65346 0.37734481335663 280693eV65346 0.37734481309606 280459e301636 0.4315287127 782 280693eV45773 0.1082604E255756 36.008eV40171 0.1082604E255755 36.008eV40171 0.1082604E227451 20.008eV354+E 0.1295834E0769 8 80357eV90307 0.7502527E059571 20.008eV80833 0.1082604E059015 20.008eV80817 0.7502527E059014 2.614eV)0817 0.75025279386361 8.837eV5.542 0.37731119272012 28.6353V5723 0.95880579272001 28.6353V5723 0.95880578923 77 28.635324.2 E 0.12958348828611 28.6353V4.020 0.10.91088477976 20.053eV30013 0.10826048477967 2.264eV30013 0.1082604837 2009E-13 ( Von7 2 0.15676498194914 28.6353V)0300 0.23206678138941 20.053eV27147 0.2320667813893 2.053eV24147 0.23206677936987 20.053eV1759 0.3012057+0743709E-13 ( V10087 0.2794 463863206 7.937eV67512 0.2794 463863205 7.937eV67512 0.2794 463768692 34.830e1672 5 0.30124773224916 7.937eV8077 0. -7272997382 11.411eV)015 0. -7272997380 20.053eV8015 0. -7272793936 7.937eV70603 0.1082604EE37650 11.411eV37640 0.4315287106567 2.264eV20900 0.43152871065678 2.264eV20900 0.43152878 81296E-6.777eV)019 0.1160-218820644 - 0814e-20400 0.4315-211154118 2.264e-34141 0.4315-2111541209E-13 ( -35141 0.4315-211441616 7.937e-3592 0.es:1697752E+01 ( 46.199eV)675 0.12943901065629381.859eV)0 0.8u 2301E+019388E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E437051 20.008eV941 4 0.27947451437050 34.902eV9.1 4 0.2794745140015 37.257eV801 1 0.27947451379270 280693eV70532 0.232066713792 8 280693eV70532 0.23206671358633 280693eV65971 0.1082604E289409 20.008eV54087 0.2794 46o274297 36.008eV4.676 0.2794 46o27429 220459e340676 0.2794 46o25892 20693eV43257 0.7502527E087598 36.008e2)0595 0.3012477E07 241E28.614eV9034E 0.1295834E0778 9 80357eV9033E 0.1295834E0778 9 80357eV9033E 0.12958349021187 28.635324.54 0.37734488945387 28.635324.342 0.37734488945387 28.635324.342 0.37734488654553 11.411e230550 0.43152878616338 2.264eV30446 0.43152878367393 20.053eV24769 -0.83208608367391 20.053eV24769 -0.83208608266558 2.053eV24495 0.30124778222151 20.053eV2737 0.232066781493599E-13 ( Von17 0. -72781493589E-13 ( Von17 0. -7278013426 28.6353V17806 0.10826044061165 7.937eV10051 0.27947453887892 34.830e1675 0.43152873887891 34.830e1675 0.43152873818936 7.937eV6739 0.462192336E0873 34.830e 9582 0.10203153415052 11.411eV)02 3 0.27947453415051 34.830eV902 3 0.2794745325488 2.264eV80857 0.75025279280755 - 0814eV)0525 0.30124776628453 -6.777eV)08 0.23206676628447E-6.777eV)08 0.23206674+48648 -6.777eV10156 0.1082-777905353 -6.777e-20151 0.4315-21103719 2.264e-2082 0.7502-2110372009E-13 ( -2082 0.7502-211313685 28.6353-34575 0.es:1697752E+01 ( 46.199eV)676 0.12943901065714912.859eV)0 0.8u 1E+019388E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E450152 280693eV944 1 0.9035516E448653 280693eV9542 0.4315287142E773E19.614eV87743 0.2794745E414548 36.008eV)04 2 0.15676491410110 280693eV8.371 0.15676491410109 20.008eV8.371 0.15676491305674 280693eV5352( 0.1286446E297864 280693eV53317 0.1286446E297863 280693eV53317 0.1286446E292E71 20.008eV54167 0.7502527E090980 280693e290687 0.8073753E087814 2.614eV906+E 0.1295834E087814 2.614eV906+E 0.1295834E087650 280693e290597 0.882657787o2388 2.264eV3070 0.37734488661551 2.264eV30569 0.37734488661551 2.264eV30569 0.37734488478 61 2.264eV300 0.12885988418174 28.6353V)090 0.12958348328062 34.830eV27662 0.12958348328061 20.053eV27662 0.12958348224225 28.6353Von319 -0.83208608198528 2.264eV)0310 0.232066781348909E-13 ( Von136 0.232066781348889E-13 ( Von136 0.23206678096728 2.264eV)0032 0.10203154035655 34.830eV679 2 0.15676493912324 34.830e107646 0.12956493912316 7.937eV67646 0.12956493886311 34.830eV675 0.80737533878844 34.830e107555 0.301247737+0667 8.561eV67179 0.301247737+0657 8.561eV67179 0.30124773644901 34.830eV909 0.37734485654532E-6.777eV)05 0 0.2794 463230928 -6.777e 00870 0.2794 463230918 -6.777e 00870 0.2794 461536154 -6.777e 0041 0.1082-217192062 -6.777e-10957 0.7502-478927249 -6.777e-2042 0.1160-218927256 -6.777e-2042 0.1160-211142472 34.830e-34100 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont67ectmoesd80notemratc! 0 pseudopotmeninalis not678ctmoesd80notemratc! 0 pseudopotmeninalis not67 680p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 860599 - 03 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 872937 - 03 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 920955 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat857456 -603 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)677 0.12943901065820442.859eV)0 0.8u 4551E+019388E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E478 98 210357e427246 0.37734481463105 280693eV95813 0.2794745E418113E19.614eV87589 0.9708327E4E2489 20.008eV8.436 0.43152871412488 20.008eV8.436 0.43152871412488 20.008eV8.436 0.43152871318980 280693eV578 2 0.1567649131606 270757e354812 0.1567649131606 270757e354812 0.1567649131606 270757e354812 0.156764910911 9 80357eV9069 0.128859810911 9 80357eV9069 0.128859810911 9 80357eV9069 0.12885981090515E280693e2)06 5 0.80737538505876 20.053eV30146 0.43152878505876 20.053eV30146 0.43152878505875 20.053eV30146 0.43152878432 8 34.830eVon947 0.23206678271119 8.561eV)0507 0.23206678271119 8.561eV)0507 0.23206678271117 8.561eV)0507 0.23206678196155 28.6353Von303 0.23206678196155 28.6353Von303 0.2320667816E243 28.6353V)0 0 0.3773448816E243 28.6353V)0 0 0.3773448816E242 28.6353V)0 0 0.37734483994549 8.561eV67813 0.10826043994548 36.937eV67813 0.10826043940247 7.937eV6772 0.75025273940247 7.937eV6772 0.75025273940246 7.937eV6772 0.75025273908432 8.561eV67635 0.30124773908431 8.561eV67635 0.30124773908431 8.561eV67635 0.30124772724503 -6.777e 0074E 0.1295834E0E1620 -6.777e 002 5 0.807375310E1612 -6.777e 002 5 0.807375310E1608 -6.777e 002 5 0.8073-217695176 - 0814e-20094 0.1082-217695177 - 0814e-20094 0.1082-217695182 - 0814e-20094 0.1082-219444857 - 0814e-20570 0.es:1697752E+01 ( 46.199eV)678 0.12943901065885973.859eV)0 0.8u 9388E+019388E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E478 98 210357e427246 0.37734481473197 36.008e427E04 0.27947451463105 280693eV95813 0.2794745E418110 280693eV8.589 0.9708327E4E2488 20.008eV8.436 0.43152871412488 20.008eV8.436 0.43152871318980 280693eV578 2 0.1567649131606 270757e354812 0.1567649131606 270757e354812 0.1567649131606 270757e354812 0.156764910911 9 80357eV9069 0.128859810911 9 80357eV9069 0.128859810911 9 80357eV9069 0.12885981090515E280693e2)06 5 0.80737538505877 20.053eV30146 0.43152878505876 20.053eV30146 0.43152878505875 20.053eV30146 0.43152878432 8 34.830eVon947 0.23206678271119 8.561eV)0507 0.23206678271118 8.561eV)0507 0.23206678271118 8.561eV)0507 0.23206678196155 28.6353Von303 0.23206678196154 28.6353V)0303 0.2320667816E244 28.6353V)0 0 0.3773448816E242 28.6353V)0 0 0.3773448816E241 28.6353V)0 0 0.37734483994549 8.561eV67813 0.10826043994547 36.937eV67813 0.10826043940247 7.937eV6772 0.75025273940246 7.937eV6772 0.75025273940246 7.937eV6772 0.75025273908432 8.561eV67635 0.30124773908432 8.561eV67635 0.30124773908432 8.561eV67635 0.30124772724512 -6.777e 0074E 0.1295834E0E1620 -6.777e 002 5 0.807375310E1611 -6.777e 002 5 0.807375310E15 6 -6.777e 00275 0.1082-217695170 - 0814e-20094 0.1082-217695178 - 0814e-20094 0.1082-217695182 - 0814e-20094 0.1082-219444859 - 0814e-20570 0.es:1697752E+01 ( 46.199eV)679 0.12943901065971504.859eV)0 0.8u 1731E+019388E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E450152 280693eV944 1 0.9035516E448653 280693eV9542 0.43152871448652 280693eV9542 0.43152871414548 36.008eV)04 2 0.15676491410109 20.008eV8.371 0.15676491410109 20.008eV8.371 0.15676491305674 280693eV5352( 0.1286446E297864 280693eV53317 0.1286446E297864 280693eV53317 0.1286446E292E71 20.008eV54167 0.7502527E090980 280693e290687 0.8073753E087814 2.614eV906+E 0.1295834E087814 2.614eV906+E 0.1295834E087650 280693e290597 0.882657787o2384 20.053eV3770 0.37734488661552 28.6353V30569 0.37734488661538 2.264eV30569 0.37734488478 81 2.264eV300 0.12885988418175 28.6353Von90 0.12958348328062 34.830eV27662 0.129583483280599E-13 ( Von662 0.1295834822421 34.830eVon319 -0.83208608198528 2.264eV)0310 0.232066781348929E-13 ( Von136 0.232066781348919E-13 ( Von136 0.232066780967299E-13 ( Von032 0.10203154035732 8.561eV679 2 0.15676493912305 34.830eV67646 0.12956493912305 34.830eV67646 0.12956493886235 7.937eV675 0.80737533878844 34.830e107555 0.301247737+0678 36.937eV67179 0.301247737+0677 8.561eV67179 0.30124773644903 34.830e 959 0.37734485654548E-6.777eV)05 0 0.2794 463230835 -6.777e 00870 0.2794 463230828 -6.777e 00870 0.2794 461536139 -6.777e 0041 0.1082-217192062 -6.777e-10957 0.7502-478927161 - 0814e-2042 0.1160-218927164 - 0814e-2042 0.1160-2111424749E-13 ( -35100 0.es:1697752E+01 ( 46.199eV)680 0.12943901070057034.859eV)0 0.8u 5756E+019388E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E426512 20.008eV8.81 0.37734481424199 20.008eV8.7 5 0.3012477E40015 37.257eV801 1 0.27947451379270 280693eV70532 0.232066713792 36.077eV70532 0.23206671358633 280693eV65971 0.1082604E289411 20.008eV54087 0.2794 46o27429 220459e340676 0.2794 46o27429 220459e340676 0.2794 46o258927 36.008eV4.257 0.7502527E087598 36.008e2)0595 0.3012477E07 240 280693e29034E 0.1295834E0778 9 80357eV9033E 0.1295834E0778 9 80357eV9033E 0.12958349021187 28.635324.54 0.37734488945387 28.635324.342 0.37734488945387 28.635324.342 0.37734488654552 28.6353V30550 0.43152878616338 2.264eV30446 0.43152878367391 20.053eV24769 -0.83208608367391 20.053eV24769 -0.83208608266556 28.6353V)0495 0.30124778222151 20.053eV2737 0.232066781493599E-13 ( Von17 0. -72781493589E-13 ( Von17 0. -7278013426 28.6353V17806 0.10826044061165 7.937eV10051 0.27947453887891 34.830e1675 0.43152873887891 34.830e1675 0.43152873818936 7.937eV6739 0.462192336E0872 11.411eV)082 0.10203153415052 11.411eV)02 3 0.27947453415051 34.830eV902 3 0.2794745325488 2.264eV80857 0.75025279280760 -6.777eV)0525 0.30124776628453 -6.777eV)08 0.23206676628447E-6.777eV)08 0.23206674+48639 -6.777eV)0156 0.1082-777905349 -6.777e-20151 0.4315-21103719 2.264e-2082 0.7502-2110372009E-13 ( -2082 0.7502-211313685 28.6353-34575 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont681 682 68rillou i76notemratc! 0 pseudopotmeninalis not684p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 934843 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 83o250 - 03 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 186777 - 33 ( -04 198 2802) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat184690 -633 ( -04 198 2802) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)681 0.12943901070E4 565.859eV)0 0.8u ( 38.09388E+01455V)0 0.1360968E+01 ( 34.115eV.1356247)0 0)0 1 ( 34.342eV)0 0.1349421E434990 34.902eV9.04 0.37734481423264E280693eV8072( 0.1286446E351196 36.008eV607 0.37734481335663 280693eV65346 0.37734481335663 280693eV65346 0.37734481309606 280459e301636 0.4315287127 782 280693eV45773 0.1082604E255756 36.008eV40171 0.1082604E255756 36.008eV40171 0.1082604E227450 280693eV354+E 0.1295834E0769 9 80357eV90307 0.7502527E059570 280693e2)0833 0.1082604E059014 2.614eV)0817 0.7502527E059014 2.614eV)0817 0.75025279386371 8.837eV5.542 0.37731119272004 8.837eV5.23 0.95880579272003 20.053e25423 0.95880578923 78 28.63532402 E 0.129583488286209E-13 ( 240020 0.10.91088477966 20.053eV30013 0.10826048477966 20.053eV30013 0.1082604837 1999E-13 ( Von7 2 0.15676498194914 28.6353V)0300 0.2320667813893 34.830eVon147 0.23206678138936 34.830eVon147 0.23206677936987 20.053eV1759 0.3012057+074368 2.264eV10087 0.2794 463863217 8.561eV67512 0.2794 463863217 8.561eV67512 0.2794 463768691 34.830e1672 5 0.3012477322491 2.264eV8077 0. -7272997370 20.053eV8015 0. -7272997370 20.053eV8015 0. -7272793934 20.053eV70603 0.1082604EE37649 34.830e 37640 0.43152871065678 2.264eV20900 0.43152871065678 2.264eV20900 0.43152878 81323E-6.777eV)019 0.1160-218820647 - 0814e-20400 0.4315-211154119 8.561e-35141 0.4315-211154119 8.561e-35141 0.4315-211441616 7.937e-3592 0.es:1697752E+01 ( 46.199eV)682 0.12943901070228096.859eV)0 0.8u ( 38 9388E+01455V)0 0.1360968E+01 ( 34.115eV8543E+01)0 0)0 1 ( 34.342eV)0 0.1349421E439689 80357eV9217 0. -7271422316 34.902eV8.7 4 0.27947451315904 280693eV538 8 0.31468511301938 210357eV57428 0.31468511301938 210357eV57428 0.31468511275963 280693eV45721 0.3146851127196 270757e340612 0.2320667124588 37.257eV3590E 0.75025271245886 37.257eV3590E 0.75025271206360 280693eV20827 0.7502527E05646 37.257eV)074 0.37734481035806 280459eV8018 0.1020315E033879 80357eV)0133 0.1082604E033872 36.840eV80133 0.10826049763152 20.053eV60567 0.27947459587715 34.830e2600 0 0.43152879587715 34.830e2600 0 0.43152879206052 28.6353V57051 0.27947458 19655 34.830e24.4 0.11606478609489 28.6353V30428 0.31468518609486 20.053eV30428 0.31468518468942 28.6353V30045 0.279474581689589E-13 ( Von229 0. -7278115874 28.6353V)0085 0. -7278115873 28.6353V)0085 0. -7277884885 28.6353V17456 0.10826044079399 8.561eV101 1 0.27947453844840 11.411e167462 0.12958343844839 11.411e167462 0.12958343735451 11.411e16716 0.80737532787614 20.053eV7058 0.10203152541322 34.830eV6091 0.90355162541321 34.830eV6091 0.90355162310534 34.830eV60287 0.2794 46E7 2976 28.6353V41825 0.30124771500564 20.053eV40083 0.30124771500562 28.6353V41083 0.30124771 40341 34.830eV303 5 0.1082-219463608 - 0814e-20575 0.1082-211227805 28.6353-34341 0.4315-211227805 28.6353-34341 0.4315-2115220449E-13 ( -40136 0.es:1697752E+01 ( 46.199eV)683 0.12943901080087668 9eV)V)0 0.8u )0 01731E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E46590 270757e3958 0.4315287141454 37.257eV804 2 0.15676491E37072 36.840eV65384 0.27947451326543 280693eV65097 0.1286446E291605 280693eV5n147 0.2320667E291054 280693eV53132 0.2320667128158 270757e340874 0.23206671262508 36.008eV4.355 0.3012477E214276 37.257eV35042 0.3773111E15 985 280693eV18565 0.1082604E037602 36.840eV80235 0.3012477E035940 280693e2)01 0.43152871026505 280693e277933 0.1082604E006752 280693e277395 0.30124779974014 28.6353V75141 0.43156049787535 34.830e260633 0.10826049683950 28.6353V65352 0.377311192688929E-13 ( V5422 0.750252791 3760 11.411e24.909 0. -7278721210 2.264eV30732 0.23206678458954 20.053eV3701 0.37734488333038 2.053eV2467 0. -7278184325 28.6353Von271 0.10826048140825 28.6353Von152 0.15676498136434 28.6353V)0141 0.4315604778 972 11.411eV1719 0.3012057+189460 11.411e110400 0.43158343842799 11.411e167457 0.75025273482250 11.411eV9.47 0.10203153480553 11.411eV9.471 0.43156042743232 28.6353V7746 0.90355162485356 34.830eV60763 0.90355162397743 28.6353V60525 0.30124772106389 28.6353V54732 0.23206672003867 8.561e 57453 0.1082604E775082 28.6353V41833 0.1082604E578795 28.6353V41296 0.37734481338092 11.411eV30641 0.4315-216461416 -6.777e-1075 0.1082-219149206 - 0814e-20490 0.4315-211491272 34.830e-4105 0.1082-211790837 34.830e-4187 0.es:1697752E+01 ( 46.199eV)684 0.1294390108017319 9eV)V)0 0.8u )763E+011731E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E448935 80693eV9542 0.37734481416666 34.902eV8.550 0.43152871350020 270757eV60736 0.431528713392 0 270757eV60443 0.2794745E304781 20.008eV54505 0.37734481290953 200459e30112( 0.1286446E27893 20757e340802 0.23206671272698 36.008eV4.632 0.23206671216176 37.257eV35094 0.7502527E16959 270757e31082 0.1020315E058976 280459eV80816 0.3012477E030718 280459eV80047 0.2320667E01 344 2.614eV7.71 0.95880571007865 280693e27742 0.10203159949211 28.6353V700 0.12885989937910 2.264eV70043 0.27947459527849 28.6353V 927 0.75025279174693 20.053eV4196 0.10203159044944 28.6353V4061 0.12885988647619 28.6353V30532 0.23206678493174 28.6353V3511 0.9588057 34567 2.264eVon710 0.232066781816E3 28.6353V)0 63 0.2320667810497 2.264eVon055 0.301247780 636 28.6353V17913 0.10826047808878 28.6353V17240 0.27947454179402 8.561eV14373 0.43158343842953 11.411e167457 0.75025273419678 2.264eV90523 0.27947453496866 20.053eV90516 0.30124773052664 20.053eV80307 0.75025272790340 11.411eV70593 0.9035516232 0209E-13 ( V60321 0.31468512111475 20.053eV54746 0.37734482082003 20.053eV54665 0.1082604E798451 11.411eV41894 0.23206671270563 28.6353V37457 0.75025271027 54 20.053e on797 0.7502-476294590 -6.777e-1071 0.1288-218926038 - 0814e-2042 0.1160-21146 038 2.053e-35987 0.7502-471763741 34.830e-41790 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont68 686 68ectmoesd80notemratc! 0 pseudopotmeninalis not688p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 78530 -633 ( -04 198 2802) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 167843 -633 ( -04 198 2802) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 825062 -603 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat852670 - 03 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)685 0.12943901080258729 9eV)V)0 0.8u 8713E+011731E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E444042 80693eV95295 0.3012477E422724 34.902eV8.71 0.90355161382865 80693eV71170 0.43152871369131 80693eV71256 0.43152871332340 270757eV602 5 0.3012477E304975 20.077eV57513 0.1082604E287504 280693eV53035 0.3012477E279007 36.008eV4.8 0.23206671225217 8.257eV35340 0.43152871196561 80693eV2.56 0.43152871072925E280693e2)01 6 0.43152871049652 280693e280563 0.1082604E042459 80357eV)0367 0.7502527E021642 280693e277801 0.43156049734383 28.6353V6.4 0.116064797E0350 28.6353V65423 0.2794745926361 2.264eV5420 0.37734488951993 28.6353V4036 0.431528788E7703 11.411e230994 0.23206678545010 2.264eV30252 0.15676498524303 11.411e2301 6 0.43152878366551 20.053eV24767 0.23206678154615 28.6353Von1 0 0.4315287 048997 20.053eV1790E 0.75025277963121 34.830eV17669 -0.83208607863347 20.053eV17397 0.12864464147743 28.6353V14287 0.2794 463841642 28.411e167454 0.27947453550439 2.264eV9066 0.95880573545373 34.830e 9564 0.37734483451471 34.830eV9039 0.46219233198884 20.053eV8070 0.807375327722 1 34.830eV70544 0.10.91082600265 34.830eV7007 0. -72716553589E-13 ( V415 4 0.27947451374131 34.830eV30739 0.37734488486337E-6.777eV)0309 0. -7276202627E-6.777eV)068 0.1082-675 21 -6.777e-1060 0.7502-218288811 - 0814e-20256 0.1082-771386936 34.830e-35774 0.1082-211682870 20.053e-41570 0.es:1697752E+01 ( 46.199eV)686 0.12943901080344260 9eV)V)0 0.8u 2301E+011731E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E44789 37.257eV95400 0.43158341432 94 34.902eV8.989 0.9708327E4E3828 37.257eV80473 0.2794745E399015 20.008eV8006( 0.1286446E364017 8.257eV77117 0.7502527E34492 20693eV6759 0.3012057E29109 37.257eV50133 0.1082604E283100 270757eV4.91 0.9035516E244565 80693eV38867 0.2320667E233503 200459e330566 0.43152871080647 280693e2)0406 0.43152871070853 200459e2)0140 0.43152871065890 34.902e2)0005 0.37734481050628 280459eV80589 0.97083279358675 28.6353V5.46 0.10203159356532 28.6353V5.461 0.27947458 41969 28.6353V4.354 0.90355168698234 28.6353V35669 -0.83208608589268 2.264eV30373 0.43158348578315 20.053eV3034 0.12885988475566 20.053eV30063 0.23206678371746 20.053eV247 E 0.1295834808567 2.264eVon002 0.10060888028188 28.6353V17846 0.37734487946346 28.6353V1762E 0.750252779E3041 34.830eV17533 0.10826044093248 2.264eV10E38 0.2794 463830079 11.411e16742 0.75025273778 07 8.561eV67283 0.30124773632954 20.053eV)088 0.10203153627749 2.264eV90872 0.27947453551356 34.830eV90664 0.27947453179749 2.264eV8.653 0.10826043074165 34.830eV)036 0.9035516E248598 20.053eV3039 0.301205797E2753E-6.777eV)064 0.12885984717719 -6.777eV)0284 0.27947453074425 -6.777e 00837 0.7502-475691491 -6.777e-1054 0.1160-217384214 - 0814e-2000 0.1160-211259632 34.830e-3442 0.3773-2115497E1 34.830e-41217 0.es:1697752E+01 ( 46.199eV)687 0.12943901080429791.859eV)0 0.8u 1E+011731E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E47293 20693e4eV)01 0.15676491450038 210357eV95458 0.9708327E4E33 36.077eV80460 0.9708327E4E33 7 36.077eV80460 0.9708327E390803 200459e377846 0.3773448E385754 280693eV7070( 0.1286446E298816 280459e30134 0.1288598129095 37.257eV5012( 0.1286446E270715 20.008eV41578 0.1286446E270715 20.008eV41578 0.1286446E08519 37.257eV90570 0.4315287108519 37.257eV90570 0.4315287108E449 80357eV9042 0.37734481074258 36.008e2)0232 0.23206678982451 11.411e24.44 0.12885988982450 11.411e24.44 0.12885988699395 20.053eV30672 0.15676498530073 11.411e230212 0.23206678479737 20.053eV300 5 0.80737538479736 20.053eV300 5 0.80737538462707 20.053eV30028 0.314685183150509E-13 ( Von627 0.75025278082719 20.053eV17994 0.23206678043577 20.053eV17888 0.23206678043567 20.053eV17888 0.23206677974937 20.053eV17701 0.43156044037246 7.937eV6798 0.10203153956363 11.411e16776 0.10203153807178 36.937eV6736 0.43152873792220 11.411e167319 0.43152873750178 36.937eV67205 0.37734483750176 36.937eV67205 0.37734483477834 20.053eV)0464 0.27947453477832 20.053eV)0464 0.27947458808502E-6.777eV)0397 0.12864466131291 -6.777eV)06 0.37734482047383 -6.777e 00557 0.75025272047312 -6.777e 00557 0.7502-476 597 -6.777e-10819 0.7502-476 6051 -6.777e-10819 0.7502-4710893949E-13 ( -2.964 0.1082-2113 7275 28.6353-34721 0.es:1697752E+01 ( 46.199eV)688 0.12943901080515321.859eV)0 0.8u 4551E+011731E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E448653 280693eV9542 0.4315287142E773E19.614eV87743 0.2794745E417134 34.902eV8.562 0.12958341414548 36.008eV)04 2 0.15676491410109 20.008eV8.371 0.15676491410109 20.008eV8.371 0.15676491305674 280693eV5352( 0.1286446E297864 280693eV53317 0.1286446E297864 280693eV53317 0.1286446E292E71 20.008eV54167 0.7502527E090980 280693e290687 0.8073753E087814 2.614eV906+E 0.1295834E087814 2.614eV906+E 0.1295834E087650 280693e290597 0.882657787o2388 2.264eV3070 0.37734488661550 2.264eV30569 0.37734488661548 2.264eV30569 0.37734488478 67 20.053eV300 0.12885988418174 28.6353V)090 0.12958348328066 20.053eV24662 0.12958348328047 20.053eV24662 0.12958348224 77 28.63532on319 -0.83208608198548 2.053eV24310 0.23206678134914 28.6353V)0136 0.232066781348989E-13 ( Von136 0.23206678096728 2.264eV)0032 0.10203154035728 2.264eV679 2 0.15676493912329 11.411e167646 0.12956493912326 11.411e167646 0.12956493886240 11.411e1675 0.80737533878843 11.411e167555 0.301247737+0658 2.264eV67179 0.301247737+0656 2.264eV67179 0.30124773644902 20.053eV)09 0.37734485654528E-6.777eV)05 0 0.2794 463230911 -6.777e 00870 0.2794 463230853 -6.777e 00870 0.2794 461536166 -6.777e 0041 0.1082-217192071 -6.777e-10957 0.7502-478927192 - 0814e-2042 0.1160-218927249 -6.777e-2042 0.1160-211142473 11.411e-34100 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont68 690 691 692p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 877533 -603 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 884724 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 901637 - 03 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat968636 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) 8940 itera14 ( /peforred - 10 stmepest Warnsi: Lagrange Multiplier tol nce too high 1419615546211119- errorrrrrrrrr+Try usnsina smaller timeera1porrrrrrrrr+Gram-Schmidt bensin /pef-14 ( /pe:: 1 s1 - err1) 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)689 0.12943901080600852.859eV)0 0.8u 9388E+011731E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E501074 280693e448847 0.15676491448654 80357eV9242 0.43152871417134 34.902eV8.562 0.12958341414548 36.008eV)04 2 0.15676491410109 20.008eV8.371 0.15676491410109 20.008eV8.371 0.15676491305674 280693eV5352( 0.1286446E297864 280693eV53317 0.1286446E297864 280693eV53317 0.1286446E292E71 20.008eV54167 0.7502527E090980 280693e290687 0.8073753E087814 2.614eV906+E 0.1295834E087814 2.614eV906+E 0.1295834E087650 280693e290597 0.882657787o2387 20.053eV3070 0.37734488661550 2.264eV30569 0.37734488661550 2.264eV30569 0.377344884789 2 28.6353V300 0.12885988418174 28.6353V)090 0.12958348328061 20.053eV27662 0.12958348328060 20.053eV27662 0.12958348224214 28.6353V)0319 -0.8320860819852 2.264eVon310 0.232066781348919E-13 ( Von136 0.232066781348869E-13 ( Von136 0.23206678096728 2.264eV)0032 0.10203154035730 11.411e1679 2 0.15676493912328 2.264eV67646 0.12956493912327 2.264eV67646 0.12956493886236 7.937eV675 0.80737533878842 34.830e167555 0.301247737+0656 2.264eV67179 0.301247737+0654 2.264eV67179 0.30124773644902 20.053eV)09 0.37734485654533E-6.777eV)05 0 0.2794 463230907 -6.777e 00870 0.2794 463230888 -6.777e 00870 0.2794 461536137 -6.777e 0041 0.1082-217192078 -6.777e-10957 0.7502-478927255 - 0814e-2042 0.1160-218927262 - 0814e-2042 0.1160-211142475 28.6353-34100 0.es:1697752E+01 ( 46.199eV)690 0.12943901080686383.859eV)0 0.8u 1731E+011731E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E47293 20693e4eV)01 0.15676491450046 280459e395458 0.9708327E4E33 36.077eV80460 0.9708327E4E33 6 36.077eV80460 0.9708327E390804 280693eV70846 0.3773448E385754 280693eV7070( 0.1286446E298816 280459e30134 0.1288598129095 37.257eV5012( 0.1286446E270716 36.008eV40578 0.1286446E270715 20.008eV41578 0.1286446E08519 37.257eV90570 0.4315287108519 37.257eV90570 0.4315287108E449 80357eV9042 0.37734481074258 36.008e2)0232 0.23206678982450 11.411e24.44 0.12885988982450 11.411e24.44 0.12885988699404 28.6353V35672 0.15676498530070 2.264eV30212 0.23206678479736 20.053eV300 5 0.80737538479735 20.053eV300 5 0.80737538462708 2.264eV30028 0.3146851831504 2.264eVon627 0.75025278082724 34.830eV17994 0.23206678043579 20.053eV17888 0.23206678043578 28.6353V17888 0.23206677974911 34.830eV17701 0.43156044037248 2.264eV679 0.10203153956359 11.411e16776 0.10203153807189 11.411e16736 0.43152873792207 8.561eV67319 0.43152873750176 36.937eV67205 0.37734483750175 36.937eV67205 0.37734483477834 20.053eV)0464 0.27947453477833 20.053eV)0464 0.27947458808507E-6.777eV)0397 0.12864466131284 -6.777eV)06 0.37734482047362 -6.777e 00557 0.75024482047348 -6.777e 00557 0.7502-476 6056 -6.777e-10819 0.7502-476 6064 - 0814e-10819 0.7502-471089396 34.830e-2.964 0.1082-2113 7278 2.053e-35721 0.es:1697752E+01 ( 46.199eV)691 0.12943901080771913.859eV)0 0.8u 5756E+011731E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E467049 80357e395921 0.31468511447899 80357e395400 0.431583414E3827 36.077eV80472 0.1567649E399015 20.008eV8006( 0.1286446E364017 8.257eV77117 0.7502527E34492 20693eV6759 0.3012057E29109 37.257eV50133 0.1082604E283100 270757eV4.91 0.9035516E244565 80693eV38867 0.2320667E233503 200459e330566 0.43152871080647 280693e2)0406 0.43152871070853 200459e2)0140 0.43152871065890 34.902e2)0005 0.37734481050629 80357eV)0589 0.97083279358678 28.6353V5.46 0.10203159356532 28.6353V5.461 0.27947458 41971 11.411e24.354 0.90355168698236 20.053eV30669 -0.83208608589268 2.264eV30373 0.43158348578315 20.053eV3034 0.12885988475565 20.053eV30063 0.232066783717499E-13 ( Von7 E 0.12958348085680 20.053eV27002 0.10060888028187 20.053eV17846 0.37734487946346 28.6353V1762E 0.750252779E3041 34.830eV17533 0.10826044093250 11.411eV10E38 0.2794 463830067 8.561eV6742 0.75025273778 09 11.411e167283 0.30124773632955 20.053eV)088 0.10203153627741 34.830eV90872 0.27947453551369 2.264eV90664 0.279474531797589E-13 ( V8.653 0.1082604307416 2.264eV8036 0.9035516E248599 34.830e 3739 0.301205797E2770 -6.777eV)064 0.12885984717683E-6.777eV)0284 0.27947453074407 -6.777e 00837 0.7502-475691448 -6.777e-1054 0.1160-217384151 - 0814e-2000 0.1160-2112596309E-13 ( -3542 0.3773-2115497E0 20.053e-41217 0.es:1697752E+01 ( 46.199eV)692 0.12943901080857444.859eV)0 0.8u ( 38.01731E+01455V)0 0.1360968E+01 ( 34.115eV.1356247)0 0)0 1 ( 34.342eV)0 0.1349421E464963 280693eV98864 0.31468511444042 80693eV95295 0.3012477E382865 80693eV71170 0.43152871369132 80693eV71256 0.43152871332340 270757eV602 5 0.3012477E304975 20.077eV57513 0.1082604E287503 200459e301035 0.3012477E279007 36.008eV4.8 0.23206671225217 8.257eV35340 0.43152871196561 80693eV2.56 0.43152871072925E280693e2)01 6 0.43152871049652 280693e280563 0.1082604E042459 80357eV)0367 0.7502527E021642 280693e277801 0.43156049734384 34.830eV6.4 0.116064797E0351 34.830eV6.423 0.27947459263616 28.6353V5420 0.37734488951993 28.6353V4036 0.431528788E7709 28.6353V30994 0.23206678545015 20.053eV30252 0.15676498524302 28.6353V301 6 0.43152878366548 2.053eV24767 0.23206678154613 28.6353V)01 0 0.4315287 048994 34.830eV1790E 0.75025277963114 34.830eV17669 -0.83208607863346 28.6353V17397 0.12864464147744 2.264eV14287 0.2794 463841658 2.264eV67454 0.27947453550448 2.053eV9066 0.95880573545379 2.264eV9064 0.3773448345146 2.264eV9039 0.462192331988689E-13 ( V8.70 0.807375327722869E-13 ( V70544 0.10.91082600257 8.561eV7007 0. -7271655359 2.264eV415 4 0.27947451374128 20.053eV30739 0.37734488486318 -6.777e )0309 0. -7276202621 -6.777eV)068 0.1082-675 45 -6.777e-1060 0.7502-218288831 - 0814e-20256 0.1082-771386937 34.830e-35774 0.1082-211682872 34.830e-41570 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont69rillou i76notemratc! 0 pseudopotmeninalis not694illou i76notemratc! 0 pseudopotmeninalis not69 696p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 972528E-603 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 194502E-633 ( -04 198 2802) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 197563 -633 ( -04 198 2802) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat186547 - 33 ( -04 198 2802) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)693 0.12943901080942975.859eV)0 0.8u ( 38 1731E+01455V)0 0.1360968E+01 ( 34.115eV8543E+01)0 0)0 1 ( 34.342eV)0 0.1349421E45E798 80693eV95506 0.4315287144893 37.257eV95428 0.31468511350020 270757eV60736 0.431528713392 0 270757eV60443 0.2794745E304781 20.008eV54505 0.37734481290953 200459e30112( 0.1286446E27893 20757e340802 0.23206671272698 36.008eV4.632 0.23206671216176 37.257eV35094 0.7502527E16959 270757e31082 0.1020315E058976 280459eV80816 0.3012477E030718 280459eV80047 0.2320667E01 344 2.614eV7.71 0.95880571007866 2.614eV7.42 0.10203159949211 28.6353V700 0.12885989937911 28.6353V70043 0.27947459527843 20.053e254927 0.75025279174695 34.830e24.96 0.10203159044942 34.830e24.61 0.12885988647621 34.830eV30532 0.23206678493183 11.411e23011 0.9588057 345676 20.053eV24710 0.232066781816E4 28.6353V)0 63 0.23206678104984 28.6353V)0055 0.301247780 636 28.6353V17913 0.10826047808881 34.830eV17240 0.279474541793949E-13 ( V14373 0.43158343842950 11.411e167457 0.75025273419674 20.053eV)0523 0.27947453496866 20.053eV90516 0.30124773052673 34.830e 80307 0.75025272790345 34.830eV70593 0.9035516232 01 2.264eV60321 0.31468512111481 34.830eV54746 0.37734482082005 20.053eV54665 0.1082604E798452 28.6353V41894 0.23206671270568 20.053eV30457 0.75025271027 55 20.053eVon797 0.7502-476294581 -6.777e-1071 0.1288-218926018 - 0814e-2042 0.1160-21146 036 7.937e-35987 0.7502-471763739 2.264e-41790 0.es:1697752E+01 ( 46.199eV)694 0.12943901090802547.859eV)0 0.8u )0 05756E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E502663 280693e4488 0.4315287143191 36.077eV80965 0.1082604E367753 200459e37721( 0.1286446E354254 280693eV6V851 0.15676491311332 200459e301683 0.2794745E305491 20.008eV54525 0.37734481292979 80357e301184 0.23206671268690 270757eV4.523 0.279474511 9235 80693eV20633 0.1082604E15 736 200757e310558 0.9708327E0584 0 270757eV80802 0.23206671040535 80693eV)031 0.9035516E025193 200459e2788 7 0.75025279770360 20.053eV675 7 0.7502527976E497 20.053eV60563 0.10826049650832 20.053eV6026 0.95880579375724 34.830eV57513 0.10826049363344 34.830eV57470 0.2794 469104765 34.830e24.77 0. -727 46634 28.6353V400 0.12885988752283 11.411e230816 0.30124778582040 2.264eV30353 0.23206678371191 20.053eV24779 -0.83208607882 47 20.053eV17450 0.43152877656138 2.053eV57 34 0.431528776042 9 2.053eV5769 0.12885984175638 2.264eV10363 0.10826043769619 11.411e167258 0.97083273E30395 20.053e 80518 0.9708327305147 2.264eV80304 0.27947453044306 2.264eV80284 0.279474527 959 27.830eV70564 0.27947452712849 27.830eV703 2 0.15676492400124 34.830eV6053E 0.1295834E858060 20.053e 5705 0. -7271650 09 11.411eV414 2 0.15676491E55538 2.264eV30689 0.9708327E138846 28.6353 3509 0.1160-212974595 -6.777e-67809 0.1082-675401760 -6.777e-10413 0.1082-2116797949E-13 ( -41571 0.4315-2119832749E-13 ( -57397 0.es:1697752E+01 ( 46.199eV)695 0.129439010908880 8 9eV)V)0 0.8u )763E+015756E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E502215 20.008e448878 0.1286446E475163 280693e448142 0.3773111E378138 210357eV705 1 0.27947451365497 8.257eV77157 0.75025271312629 80357e30171( 0.1286446E30347 20357e301473 0.1082604E297419 80357e301305 0.37734481276791 20.008eV4.744 0.7502527E195964 280693eV20544 0.10.9108E161953 200459e31.61( 0.1286446E052315 80693eV)0635 0.3012477E04329 220459eV)03 0.43152871026025E280693e277920 0.2794 46988 742 20.053eV60912 0.23206679873 77 28.6353268866 0.27947459589526 28.6353268095 0.30124779433649 28.6353V 673 0.10826049225171 8.837eV5.10E 0.75025279017826 28.63532405 0 0.2794 468876560 11.411e24.155 0.3012477869 921 34.830eV3067 0.232066785 7047 20.053eV30367 0.75025278319400 20.053eV27638 0.2794 4678 8659 20.053eV17494 0.43152877660955 20.053e248847 0.156764975 7833 20.053eV5764 0.377344841 3720 11.411eV10303 0.23206673759008 2.264eV67229 0. -7273318552 11.411eV)0070 0.43152873156840 11.411e 805 0.43152873084490 2.264eV803 3 0.27947453038793 34.830e 80269 -0.83208602418424 34.830eV60581 0.31468512134260 20.053e 578 8 0.3146851212227 2.264eV017 5 0.80737531953008 2.264eV01314 0.10.9108E085 83 11.411eV20955 0.30124778748272 -6.777e )0381 0.4315-2129 E194 -6.777e-67806 0.1082-7752402749-6.777e-10426 0.1082-771652877 20.053e-414 0.3773-211955745 34.830e-5732 0.es:1697752E+01 ( 46.199eV)696 0.12943901090 73608 9eV)V)0 0.8u 8713E+015756E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E496516 36.008e401573 0.2794745E446 42 80693eV95363 0.108260413984 0 270757eV80054 0.27947451388692 80693eV71789 0.9708327E32552 20357e360013 0.1082604E302148 36.008eV01434 0.23206671298010 280693eV50321 0.31468511294435 20.077eV57224 0.7502527E1956 36.077eV20536 0.43152871177497 36.077eV20042 0.3773111E052848 280459eV80650 0.43152871044033 280693eV80413 0.1082604E0118 0 270757eV70534 0.10.9108E010281 2.614eV7.49 0.95880571003307 36.008e277302 0.23206679765654 34.830eV6.57 0.23206679272962 28.6353V5.233 0.10826048 41172 34.830e24.352 0.37731118918 23 28.6353V402 0.37734488819427 20.053eV30990 0.2794 468662396 34.830eV30572 0.15676498592841 34.830eV303 2 0.15676498167623 28.6353V)0225 0.37734487944144 34.830eV17617 0.75025277700191 20.053eV4595E 0.75025277589694 34.830eV0.653 0.10826044)76565 7.937eV10134 0.10.91083724148 2.264eV67134 0.10.91083653914 28.6353V)0943 0.27947453379062 34.830e )01 5 0.30124773238763 34.830e 80813 0.10826043192440 11.411e 80687 0.80737532529746 34.830eV60884 0.27947452416089 34.830eV605 0.80737532009585 20.053eV544 0.37734481720325 28.6353V41681 0.31468517023835 -6.777e 10911 0.31468515471212 -6.777e 1.4 0.1160-773228813 -6.777e-6787 0.1160-77485164 -6.777e-10323 0.1082-211572583 11.411e-4127 0.1160-771873523 28.6353-570 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont69ectmoesd80notemratc! 0 pseudopotmeninalis not698ctmoesd80notemratc! 0 pseudopotmeninalis not69 700p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 84193 -633 ( -04 198 2802) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 8363589-603 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 8904209-603 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat833 59-603 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)697 0.12943901V67059139 9eV)V)0 0.8u 2301E+015756E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E489416 36.008e40152( 0.1286446E454935 80693eV9559 0.95880571407256 36.077eV80294 0.23206671407256 36.077eV80294 0.23206671345968 36.008eV6.62 0.1020315E325086 37.257eV6105 0.10828511292494 34.902eV50171 0.1082604E291443 200459e301142 0.3773111E208754 280693eV20892 0.3773111E208754 280693eV20892 0.3773111E062012 280693e280899 0.3773111E062012 280693e280899 0.3773111E041175 80693eV)0332 0.23206671013163 280693eV70573 0.1082604977242 2.264eV67592 0.1082604977242 2.264eV67592 0.10826048 812 9 2.053eV4.44 0.43152878897601 11.411e24.212 0.23206678677659 20.053eV3.61 0.12885988677659 20.053eV3.61 0.12885988611728 2.264eV30434 0.23206678564151 20.053eV30304 0.27947458011663 34.830eV17801 0.27947458011663 34.830eV17801 0.27947457817889 20.053eV17274 0.43152877688402 28.6353V05921 0.31468514035116 36.937eV679 0.43152873857204 2.264eV6749 0.10203153668802 20.053eV)0983 0.301247736416E4 28.6353V)0909 0. -7273390330 28.6353V)022 0.10203153390329 28.6353V)022 0.102031528490969E-13 ( V70753 0.108260428490959E-13 ( V70753 0.108260416E3039 11.411eV41389 0.9708327E328946 2.264eV30616 0.30124774035941 -6.777eV)009 0.3012057+035929 -6.777eV)009 0.3012-774683673 -6.777e-10275 0.1082-214683680 -6.777e-10275 0.1082-211440380 20.053e-35923 0.1082-211737531 34.830e-41728 0.es:1697752E+01 ( 46.199eV)698 0.12943901V67E44670 9eV)V)0 0.8u 1E+015756E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E468798 80693eV959 0.37734481447900 80693eV95400 0.431583414E3827 36.077eV80472 0.1567649E399015 20.008eV8006( 0.1286446E364017 8.257eV77117 0.7502527E34492 20693eV6759 0.3012057E29109 37.257eV50133 0.1082604E283100 270757eV4.91 0.9035516E244565 80693eV38867 0.2320667E233503 200459e330566 0.43152871080647 280693e2)0406 0.43152871070853 200459e2)0140 0.43152871065890 34.902e2)0005 0.37734481050628 280459eV80589 0.97083279358675 28.6353V5.46 0.10203159356533 28.6353V5.461 0.27947458 41970 11.411e24.354 0.90355168698233 11.411e230669 -0.83208608589268 2.264eV30373 0.43158348578315 20.053eV3034 0.12885988475565 20.053eV30063 0.23206678371746 20.053eV247 E 0.12958348085680 20.053eV27002 0.10060888028188 28.6353V17846 0.37734487946346 28.6353V1762E 0.750252779E3041 34.830eV17533 0.10826044093248 2.264eV10E38 0.2794 463830081 34.830eV6742 0.75025273778 09 11.411e167283 0.30124773632953 20.053eV)088 0.10203153627750 11.411eV9.872 0.27947453551355 20.053eV)0664 0.27947453179749 2.264eV8.653 0.10826043074166 2.264eV8036 0.9035516E248599 34.830e 3739 0.301205797E2754 -6.777eV)064 0.128859847177E0 -6.777eV)0284 0.27947453074440 -6.777e 00837 0.7502-475691494 -6.777e-1054 0.1160-217384209 - 0814e-2000 0.1160-211259632 34.830e-3442 0.3773-2115497E1 34.830e-41217 0.es:1697752E+01 ( 46.199eV)699 0.12943901V672 0200 9eV)V)0 0.8u 4551E+015756E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E437050 80693eV951 4 0.27947451426512 280693e38081 0.37734481400157 36.077eV801 1 0.27947451379270 280693eV70532 0.279474513792 36.077eV70532 0.27947451358632 200459e36797E 0.1082604E289410 280693eV50087 0.2794 46E27429 220459eV4.67 0. -727127429 220459eV4.67 0. -7271258927 36.008eV4.257 0.75025271087598 80693e290595 0.37734481078241 80693e29034 0.95880571077899 80357e29033 0.95880571077899 80357e29033 0.95880579021180 11.411e24.54 0.37734488945387 20.053eV4V)0 0.37734488945387 20.053eV4V)0 0.37734488654548 2.264eV30550 0.43152878616344 34.830eV34446 0.43152878367393 28.6353V)0769 -0.83208608367392 28.6353V)0769 -0.83208608266425 28.6353Von494 0.43152878222290 20.053eV2737 0.23206678149362 28.6353V)017 0. -7278149359 28.6353V)017 0. -7278013425 28.6353V17806 0.301247740611649E-13 ( V14051 0.27947453887894 2.264eV675 0.43152873887893 2.264eV675 0.43152873818936 34.830eV6739 0.46219233610875 11.411eV9.82 0.10203153415052 20.053eV)02 3 0.27947453415051 20.053eV)02 3 0.2794745325488 2.264eV80857 0.75025279280745 -6.777eV)0525 0.37734486628458E-6.777eV)08 0.23206676628439E-6.777eV)08 0.23206674248652 -6.777e 1.156 0.1082-777905318 - 0814e-20151 0.4315-211037197 20.053e-20822 0.4315-211037197 20.053e-20822 0.4315-2113E3682 34.830e-345 0.es:1697752E+01 ( 46.199eV)700 0.12943901V67315731.859eV)0 0.8u 9388E+015756E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E437051 20.008eV951 4 0.27947451426512 280693e38081 0.37734481400157 36.077eV801 1 0.279474513792 36.077eV70532 0.279474513792 36.077eV70532 0.27947451358633 280693eV6597E 0.1082604E289410 280693eV50087 0.2794 46E27429 220459eV4.67 0. -727127429 220459eV4.67 0. -7271258928 36.008eV4.257 0.75025271087598 80693e290595 0.37734481078241 80693e29034 0.95880571077899 80357e29033 0.95880571077899 80357e29033 0.95880579021187 20.053eV4V54 0.37734488945387 20.053eV4V)0 0.37734488945386 20.053eV4V)0 0.37734488654552 28.6353V30550 0.43152878616337 20.053eV30446 0.43152878367393 28.6353V)0769 -0.83208608367391 28.6353V)0769 -0.83208608266557 28.63532on495 0.37734488222150 20.053eV2737 0.23206678149359 28.6353V)017 0. -7278149358 28.6353V)017 0. -7278013425 28.6353V17806 0.301247740611649E-13 ( V14051 0.27947453887892 34.830e1675 0.43152873887892 34.830e1675 0.43152873818935 8.830eV6739 0.46219233610873 20.053eV)082 0.10203153415052 20.053eV)02 3 0.27947453415050 20.053eV)02 3 0.2794745325488 2.264eV80857 0.75025279280760 -6.777eV)0525 0.37734486628452E-6.777eV)08 0.23206676628437E-6.777eV)08 0.23206674248651 -6.777e 1.156 0.1082-777905355 - 0814e-20151 0.4315-211037199 2.264e-20822 0.4315-2110372109E-13 ( -20822 0.4315-2113E3685 28.6353-345 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont701 702 70rillou i76notemratc! 0 pseudopotmeninalis not704p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 834877 -603 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 103299 -633 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 100907 -633 ( -04 1998E+02) 89408error(afnte)= 0213163 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat104556 -633 ( -04 1998E+02) 89408error(afnte)= 0213163 =133 ( -0420000E+02) 8940 itera14 ( /peforred - 10 stmepest Warnsi: Lagrange Multiplier tol nce too high 10423697624374511 -60668E+01 ( +Try usnsina smaller timeera1porrrrrrrrr+Gram-Schmidt bensin /pef-14 ( /pe:: 1 s1 - err1) 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)701 0.12943901V67401262.859eV)0 0.8u 1731E+015756E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E468798 80693eV959 0.37734481432 91 20.008eV8.989 0.9708327E4E3827 36.077eV80473 0.2794745E399016 36.077eV8006( 0.1286446E364017 8.257eV77117 0.7502527E34492 20693eV6759 0.3012057E29109 37.257eV50133 0.1082604E283100 270757eV4.91 0.9035516E244565 80693eV38867 0.2320667E233503 200459e330566 0.43152871080647 280693e2)0406 0.43152871070853 200459e2)0140 0.43152871065890 34.902e2)0005 0.37734481050629 80357eV)0589 0.97083279358675 28.6353V5.46 0.10203159356533 28.6353V5.461 0.27947458 41969 28.6353V4.354 0.90355168698233 11.411e230669 -0.83208608589268 2.264eV30373 0.43158348578315 20.053eV3034 0.12885988475565 20.053eV30063 0.23206678371745 28.6353Von7 E 0.12958348085680 20.053eV27002 0.10060888028188 28.6353V17846 0.37734487946346 28.6353V1762E 0.750252779E3040 28.6353V17533 0.10826044093248 2.264eV10E38 0.2794 463830081 34.830eV6742 0.75025273778 08 2.264eV67283 0.30124773632953 20.053eV)088 0.10203153627749 2.264eV90872 0.27947453551354 28.6353V)0664 0.27947453179750 11.411e 80653 0.10826043074166 2.264eV8036 0.9035516E248599 34.830e 3739 0.301205797E2759 -6.777eV)064 0.12885984717700 -6.777eV)0284 0.27947453074429 -6.777eV00837 0.7502-475691493 -6.777e-1054 0.1160-217384206 - 0814e-2000 0.1160-211259632 34.830e-3442 0.3773-2115497E1 34.830e-41217 0.es:1697752E+01 ( 46.199eV)702 0.12943901V67486792.859eV)0 0.8u 5756E+015756E+01455V)0 0.1360968E+01 ( 34.115eV)0 0)0 0)0 1 ( 34.342eV)0 0.1349421E508160 34.902e414039 0.9708327E4858 36.077e4 0)33 0.1082604E407256 36.077eV80294 0.23206671407256 36.077eV80294 0.23206671345968 36.008eV6.62 0.1020315E325086 37.257eV6105 0.10828511292494 34.902eV50171 0.1082604E291444 34.902eV50142 0.3773111E208754 280693eV20892 0.3773111E208754 280693eV20892 0.3773111E062012 280693e280899 0.3773111E062012 280693e280899 0.3773111E041175 80693eV)0332 0.23206671013163 280693eV70573 0.10826049772430 28.6353V67592 0.1082604977242 2.264eV67592 0.10826048 81300 11.411e24.44 0.43152878897601 11.411e24.212 0.23206678677659 20.053eV3.61 0.12885988677659 20.053eV3.61 0.12885988611729 20.053eV3.434 0.23206678564151 20.053eV30304 0.27947458011664 34.830eV17801 0.27947458011663 34.830eV17801 0.27947457817889 20.053eV17274 0.43152877688401 20.053eV45921 0.31468514035117 8.561eV679 0.43152873857203 2.264eV6749 0.10203153668803 20.053eV)0983 0.301247736416E3 20.053eV)0909 0. -7273390330 28.6353V)022 0.10203153390328 28.6353V)022 0.10203152849097 8.561eV70753 0.10826042849097 8.561eV70753 0.108260416E3039 11.411eV41389 0.9708327E328946 2.264eV30616 0.30124774035933E-6.777eV)009 0.3012057+035918 -6.777eV)009 0.3012-774683667 -6.777e-10275 0.1082-214683675 -6.777e-10275 0.1082-211440380 20.053e-35923 0.1082-211737531 34.830e-41728 0.es:1697752E+01 ( 46.199eV)703 0.12943901V67572323.859eV)0 0.8u ( 38.05756E+01455V)0 0.1360968E+01 ( 34.115eV.1356247)0 0)0 1 ( 34.342eV)0 0.1349421E54+065 36.077e420016 0.3012477E496518 36.008e401573 0.2794745E39842 20693eV80054 0.27947451388691 20.008eV71789 0.9708327E32552 20357e360013 0.1082604E302148 36.008eV01434 0.23206671298010 280693eV50321 0.31468511294435 20.077eV57224 0.7502527E1956 36.077eV20536 0.43152871177497 36.077eV20042 0.3773111E052847 280693e280650 0.43152871044033 280693eV80413 0.1082604E0118 0 270757eV70534 0.10.9108E010281 2.614eV7.49 0.95880571003306 2.614eV7.302 0.23206679765653 34.830eV6.57 0.23206679272962 28.6353V5.233 0.10826048 41171 11.411e24.352 0.37731118918 20 11.411e24.2 0.37734488819425 20.053eV30990 0.2794 468662397 20.053eV30572 0.15676498592841 34.830eV303 2 0.15676498167623 28.6353V)0225 0.37734487944144 34.830eV17617 0.75025277700191 20.053eV4595E 0.75025277589693 20.053eV57653 0.10826044)76566 34.830eV10134 0.10.91083724148 2.264eV67134 0.10.91083653913 20.053eV)0943 0.27947453379062 34.830e )01 5 0.30124773238762 34.830e 80813 0.10826043192440 11.411e 80687 0.8073753252974 2.264eV60884 0.27947452416090 2.264eV605 0.80737532009586 2.264eV544 0.37734481720326 2.264eV41681 0.31468517023828E-6.777eV)0911 0.31468515471203E-6.777eV)04 0.1160-773228806 - 0814e-6787 0.1160-774851645 -6.777e-10323 0.1082-211572583 11.411e-4127 0.1160-771873523 28.6353-570 0.es:1697752E+01 ( 46.199eV)704 0.12943901V67657854.859eV)0 0.8u ( 38 5756E+01455V)0 0.1360968E+01 ( 34.115eV8543E+01)0 0)0 1 ( 34.342eV)0 0.1349421E502215 20.008e448878 0.1286446E475163 280693e448142 0.3773111E37813 36.077eV705 1 0.27947451365498 210357eV70157 0.75025271312629 80357e30171( 0.1286446E30347 20357e301473 0.1082604E297419 80357e301305 0.37734481276792 280693e34.744 0.7502527E195964 280693eV20544 0.10.9108E16195 270757e31061( 0.1286446E052314 2.614eV)0635 0.3012477E04329 220459eV)03 0.43152871026024 2.614eV7.920 0.2794 46988 733 34.830eV6.912 0.23206679873 76 28.6353268866 0.27947459589524 34.830eV6.095 0.30124779433648 28.6353V5.673 0.10826049225171 8.837eV5.10E 0.75025279017825 34.830e24.5 0 0.2794 468876559 28.6353V4.155 0.3012477869 919 20.053eV3.67 0.232066785 7046 34.830eV30367 0.75025278319399 28.6353V)0638 0.2794 4678 8658 28.6353V17494 0.43152877660954 34.830eV0.847 0.156764975 7832 28.6353V0564 0.377344841 3720 11.411eV10303 0.23206673759008 2.264eV67229 0. -7273318552 11.411eV)0070 0.43152873156840 11.411e 805 0.43152873084490 2.264eV803 3 0.27947453038793 34.830e 80269 -0.83208602418425 11.411eV60581 0.31468512134261 34.830eV548 8 0.31468512122278 2.264eV017 5 0.80737531953009 2.264eV01314 0.10.9108E085 82 11.411eV20955 0.30124778748263 -6.777eV)0381 0.4315-2129 E192 - 0814e-67806 0.1082-7752402749-6.777e-10426 0.1082-771652877 20.053e-414 0.3773-211955745 34.830e-5732 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont70 706 70ectmoesd80notemratc! 0 pseudopotmeninalis not708p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 92926 -633 ( -04 198 2802) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 194456 -633 ( -04 198 2802) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 187102E-633 ( -04 198 2802) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat257684 -633 ( -04 198 2802) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera14 ( /peforred - 10 stmepest Warnsi: Lagrange Multiplier tol nce too high 21E5073836017E244- errorrrrrrrrr+Try usnsina smaller timeera1porrrrrrrrr+Gram-Schmidt bensin /pef-14 ( /pe:: 1 s1 - err1) 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)705 0.12943901V10517426.859eV)0 0.8u )0 0 ( 38.0455V)0 0.1360968E+01 ( 34.115eV)0 0.1356247)0 1 ( 34.342eV)0 0.1349421E550653 200459e4201 6 0.43152871536384 34.902e414807 0.7502527136 824 280693eV7024 0.37734481358515 20.008eV6.967 0.2320667E332 33 280693eV65252 0.1567649131503 20357e301784 0.23206671285731 280693e34.987 0.2794 46E264524 280693eV40413 0.1082604E220220 280693eV38204 0.3773111E204265 280693eV20773 0.1082604E050266 220459eV)0570 0.2794 461008865 80693eV7.453 0.10826041005352 280693e277357 0.75025279640148 28.6353V60232 0.2320667960215 2.264eV6712( 0.1286446947E039 28.6353V 772 0.15676499401468 28.6353V5.583 0.30124779289024 34.830eV57277 0.75025279101953 20.053e24.7 0.37734488938104 11.411e24.32 0.75025278840229 28.6353V4.05 0. -7278789455 20.053eV3091 0.37734488617459 20.053eV3.440 0.27947458E19863 28.6353V)0095 0.30124777208509 11.411e190616 0.30124777135991 20.053e19041 0.3012057+064152 34.830e114059 0.30124773643063 20.053eV)0913 0.10826043330482 11.411eV)0063 0.10826043058131 34.830eV8032 0.75025273033 4 34.830eV802 5 0.30124772714922 8.561eV70388 0.23206672691782 8.561eV70325 0.37734482607407 8.561eV70095 0.30124771782880 20.053eV41852 0.15676491615215 20.053eV41395 0.301247711424589E-13 ( V34100 0.23206679652133 -6.777eV)062 0.10203155417550 -62777eV46E47 0.1082-2114 9267 -6.777e-87386 0.1082-771815 57 20.053e-41942 0.4315-212121950 11.411e-55774 0.es:1697752E+01 ( 46.199eV)706 0.12943901V10602 57.859eV)0 0.8u )763E+01 ( 38.0455V)0 0.1360968E+01 ( 34.115eV)0 0.1356247)0 1 ( 34.342eV)0 0.1349421E544644 34.902e4)0032 0.1020315E485202 280693e44841 0.3773111E376735 20.077eV7.463 0.10826041369585 200693eV7026( 0.1286446E329306 2.614eV65173 0.2794745E312714 20357e301721 0.31468511291216 20357e301136 0.23206671270495 20.008eV41572 0.3773111E2067 36.077eV20838 0.2794 46E194950 80693eV20517 0.3012477E049104 2.614eV)054 0.3773448E025601 11.614eV7.90 0.3773448E006085 80693eV7.377 0.75025279766937 34.830eV6.577 0.75025279561097 20.053eV60017 0.75025279541 82 28.6353V5.96 0.23206679287801 8.837eV5.27 0.23206679220333 28.6353V5.0 0.43152879047745 34.830e24.620 0.2794 469024659 28.6353V4.558 0.97083278863745 34.830e24.12 0.43152878839713 20.053e24.054 0.27947458423598 8.6353V)092 0.75025278128477 28.63532on11( 0.12864467262033 28.6353190761 0.27947457177789 11.411e190532 0.10203154030950 11.411e167969 0.30124773614940 11.411eV9.837 0.75025273552207 8.561eV)066 0.102031532 8249 2.264eV8.866 0.27947452768875 11.411eV70535 0.30124772759978 2.264eV77513 0.10826042681438 2.264eV772 7 0.75025272455526 28.6353 6.6 2 0.15676491 64397 20.053eV0134 0.3773111E844088 2.264eV0101 0.3012057947E460 -6.777eV)0577 0.75025278058155 -6.777eV)0193 0.30124779249819 -633 ( 5eV)25 0.1082-211420700 -6.777e-87387 0.7502-471788675 28.6353-41867 0.2320-212094143 28.6353-576 0.es:1697752E+01 ( 46.199eV)707 0.12943901V10688487.859eV)0 0.8u 8713E+01 ( 38.0455V)0 0.1360968E+01 ( 34.115eV)0 0.1356247)0 1 ( 34.342eV)0 0.1349421E536922 280693e410822 0.4315421E520895 20.008e41038 0.1020315E3888 7 200693eV70794 0.27947451388894 200693eV70794 0.27947451322460 280693eV5098 0.1020315E306596 20357e3015 5 0.3012477E302294 20357e301437 0.2794 46E284790 270757eV4.961 0.2794745118 697 36.077eV20213 0.1082604E18 696 36.077eV20213 0.1082604E043500 270757eV)03 5 0.3012477E043499 270757eV)03 5 0.3012477E0)7695 80693eV7.462 0.3012477E0)7694 80693eV7.462 0.30124779797870 28.6353V67662 0.30124779350719 28.6353V 44 0.37731119287412 28.6353V5.2 0.12885989267838 28.6353V5.21( 0.12864468916803 20.053e24.2 4 0.12864468916803 20.053e24.2 4 0.12864468837148 28.6353V40047 0.2320667 829715 34.830e24.027 0.7502527815001 2.264eV)0178 0.7502527815001 2.264eV)0178 0.75025277426477 28.6353221209 0.75025277321221 20.053e19092 0.75025273990269 28.635316785 0.23206673746702 34.830e1671 5 0.30124773554998 28.6353V)067 0.23206673490761 20.053eV)0490 0.2794 46291E297 2.264eV7792 0.7502527291E297 2.264eV7792 0.75025272387951 20.053eV614 0.37735272217615 11.411eV60034 0.10.91082217615 11.411eV60034 0.10.91082089320 11.411eV54685 0.37734486672109E-6.777eV)0816 0.30124776671995E-6.777eV)0816 0.3012-211737318 - 0814e-00473 0.2794-211737325 - 0814e-00473 0.2794-211707218 2.053e-4.646 0.3012-212011036 7.937e-50472 0.es:1697752E+01 ( 46.199eV)708 0.12943901V1077401 .859eV)0 0.8u 2301E+01 ( 38.0455V)0 0.1360968E+01 ( 34.115eV)0 0.1356247)0 1 ( 34.342eV)0 0.1349421E496518 36.008e401573 0.2794745E446 41 20.008eV95363 0.108260413984 0 270757eV80054 0.27947451388690 280693eV7078 0.37734481325528 36.008eV6.013 0.1082604E302149 80357e301434 0.23206671298010 280693eV50321 0.31468511294435 20.077eV57224 0.7502527E1956 36.077eV20536 0.43152871177497 36.077eV20042 0.3773111E052847 280693e280650 0.43152871044033 280693eV80413 0.1082604E0118 0 270757eV70534 0.10.9108E010281 2.614eV7.49 0.95880571003306 2.614eV7.302 0.23206679765653 34.830eV6.57 0.23206679272961 8.837eV5.233 0.10826048 41169 28.6353V4.352 0.37731118918 20 11.411e24.2 0.37734488819425 20.053eV30990 0.2794 468662397 20.053eV30572 0.15676498592840 2.264eV303 2 0.15676498167623 28.6353V)0225 0.37734487944143 34.830eV17617 0.75025277700191 20.053eV4595E 0.75025277589694 34.830eV0.653 0.10826044)765649E-13 ( V14134 0.10.91083724149 28.6353167134 0.10.91083653914 28.6353V)0943 0.27947453379061 20.053eV)01 5 0.30124773238762 34.830e 80813 0.10826043192441 34.830eV80687 0.80737532529745 11.411eV60884 0.27947452416089 34.830eV605 0.80737532009585 20.053eV544 0.37734481720325 28.6353V41681 0.31468517023823E-6.777eV)0911 0.31468515471225E-6.777eV)04 0.1160-773228819 - 0814e-6787 0.1160-774851645 -6.777e-10323 0.1082-211572583 11.411e-4127 0.1160-771873523 28.6353-570 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont70 710 711 712p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 877565 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 8842869-603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 92633432603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat100486 -633 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) 8940 itera14 ( /peforred - 10 stmepest Warnsi: Lagrange Multiplier tol nce too high 605 533245472339 - 0illou i zor+Try usnsina smaller timeera1porrrrrrrrr+Gram-Schmidt bensin /pef-14 ( /pe:: 1 s1 - err1) 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)709 0.12943901V10859549.859eV)0 0.8u 1E+01 ( 38.0455V)0 0.1360968E+01 ( 34.115eV)0 0.1356247)0 1 ( 34.342eV)0 0.1349421E457131 20.008eV95651 0.15676491422725 20.008eV8071 0.3773111E382865 80693eV70633 0.1082604E369132 200459e370256 0.1082 67E332340 270757eV602 5 0.3012477E304976 280459e301513 0.1082604E287503 200459e357035 0.37734481279007 36.008e340804 0.23206671225217 8.257eV30343 0.1082604E196561 36.077eV20563 0.1082604E072925E280693e2901 6 0.43152871049652 280693e280563 0.10826041042459 200757eV)0367 0.2320667E021642 280693e277801 0.27947459733483 34.830eV6.489 0.970832797E0350 28.6353V6742 0.12885989263615 11.411eV5.20 0.37734488951991 20.053eV4.36 0.43152878817709 20.053eV3.994 0.43152878545015 20.053eV30252 0.15676498524303 11.411e2301 6 0.4315287836654 2.264eV)0767 0.750252781546E3 20.053eV)01 0.43152878048994 34.830eV17903 0.23206677963114 34.830eV17669 0.30124777863346 28.6353V173 7 0.75025274147 42 34.830e114287 0.80737533841659 28.6353167454 0.27947453550447 8.561eV)0661 0.27947453545380 11.411eV9.64 0.37734483451469 28.6353V9.39 0.46219233198868 28.6353V80705 0.30124772772285 11.411eV70544 0.10.91082600256 36.561eV7007 0. -72716 53589E-13 ( V4.504 0.23206671374127 8.561eV3.7 0 0.2794 468486314 -6.777eV)0309 0.75025276202639E-6.777eV)068 0.3773-2158888549-6.777e-10602 0.4315-218288832 - 0814e-20256 0.1082-77E386937 34.830e-35774 0.1082-77E682872 34.830e-41570 0.es:1697752E+01 ( 46.199eV)7E0 0.12943901V10945079.859eV)0 0.8u 4551E+01 ( 38.0455V)0 0.1360968E+01 ( 34.115eV)0 0.1356247)0 1 ( 34.342eV)0 0.1349421E438080 80693eV95132 0.1020315E43498 37.257eV9504 0.3773448135E196 270757eV607 0.3773448E335665 20.008eV6.346 0.3773448E335663 20.008eV6.346 0.3773448E309606 280459e301636 0.23206671277782 80693e34.773 0.1082604E255 220459eV4.171 0.1082604E255 220459eV4.171 0.1082604E227450 280693eV3840 0.95880571076999 80357e290307 0.7502527105 571 2.614eV8t833 0.7502527105 014 2.614eV)0817 0.7502527105 014 2.614eV)0817 0.75025279386371 8.837eV5.542 0.37731119272003 28.6353V5.23 0.95880579272002 28.6353V5.23 0.95880578923 78 28.6353V402 E 0.12958348828618 28.6353V40024 0.27947458477967 20.053eV30013 0.10826048477967 20.053eV30013 0.10826048372199 28.6353V)07 2 0.156764981 4114 28.6353V)0300 0.43158348138937 34.830eV26E47 0.10828348138937 34.830eV26E47 0.10828347936987 20.053eV1759 0.30120574074367 20.053e114087 0.80737533863218 2.053eV67512 0.23206673863218 2.053eV67512 0.23206673768690 27.053eV672 5 0.30124773224918 28.6353V8077 0. -72729 7369 2.264eV8.15 0. -72729 7369 2.264eV8.15 0. -7272793936 36.561eV70603 0.108260413376489E-13 ( V34640 0.4315287106567 2.264eV27900 0.4315287106567 2.264eV27900 0.4315287808E303 -6.777eV)019 0.1160-778820663 -6.777e-20403 0.1082-211154120 11.411e-35141 0.1082-211154120 11.411e-35141 0.1082-2114416E7 34.830e-3592 0.es:1697752E+01 ( 46.199eV)7E1 0.12943901V)0030610 9eV)V)0 0.8u 9388E+01 ( 38.0455V)0 0.1360968E+01 ( 34.115eV)0 0.1356247)0 1 ( 34.342eV)0 0.1349421E438084 20357e390133 0.1082604E434990 80693eV9504 0.3773448135E196 270757eV607 0.3773448E335663 20.008eV6.346 0.3773448E335663 20.008eV6.346 0.3773448E309606 280459e301636 0.23206671277782 80693e34.773 0.1082604E255 220459eV4.171 0.1082604E255 220459eV4.171 0.1082604E227450 280693eV3840 0.95880571076999 80357e290307 0.7502527105 571 2.614eV8t833 0.7502527105 014 2.614eV)0817 0.7502527105 014 2.614eV)0817 0.75025279386369 28.6353V 542 0.37731119272003 28.6353V5.23 0.95880579272001 28.6353V5.23 0.95880578923 78 28.6353V402 E 0.12958348828619 28.6353V4.024 0.27947458477967 20.053eV30013 0.10826048477966 20.053eV30013 0.108260483722109E-13 ( V)07 2 0.156764981 4114 28.6353V)0300 0.43158348138942 20.053eV26E47 0.10828348138938 20.053eV26E47 0.10828347936990 20.053eV1759 0.30120574074367 20.053e114087 0.80737533863218 2.053eV67512 0.23206673863218 2.053eV67512 0.23206673768690 27.053eV672 5 0.30124773224916 2.264eV8077 0. -72729 7369 2.264eV8.15 0. -72729 7367 2.264eV8.15 0. -7272793937 2.264eV77603 0.10826041337651 20.053eV34640 0.43152871065679 2.264eV27900 0.43152871065676 2.264eV27900 0.4315287808E294 -6.777eV)019 0.1160-778820632 - 0814e-20403 0.1082-211154115 20.053e-35141 0.1082-211154118 2.053e-35141 0.1082-2114416E6E34.830e-3592 0.es:1697752E+01 ( 46.199eV)7E2 0.12943901V)0E16141.859eV)0 0.8u 1731E+01 ( 38.0455V)0 0.1360968E+01 ( 34.115eV)0 0.1356247)0 1 ( 34.342eV)0 0.1349421E464963 20.008eV9.8 4 0.12864461444042 80693eV9529 0.3773111E382864 200693eV70633 0.1082604E369130 280693eV70256 0.1082 67E332340 270757eV602 5 0.3012477E304976 280459e301513 0.1082604E287504 20357e301035 0.37734481279007 36.008e340804 0.23206671225217 8.257eV30343 0.1082604E196562 80693eV20563 0.1082604E072924 2.614eV901 6 0.43152871049651 2.614eV8t563 0.10826041042459 200757eV)0367 0.2320667E021643 280693eV70801 0.27947459733484 34.830eV6.489 0.970832797E0351 34.830eV6.42 0.12885989263611 28.6353V5.20 0.37734488951993 20.053e24.36 0.43152878817698 8.6353V3.994 0.43152878545016 20.053eV30252 0.15676498524306 20.053eV301 6 0.43152878366559 28.6353V)0767 0.750252781546E3 20.053eV)01 0.43152878048994 34.830eV17903 0.23206677963119 20.053eV17669 0.30124777863347 20.053eV173 7 0.75025274147 43 28.6353114287 0.80737533841659 28.6353167454 0.27947453550448 28.6353V)0661 0.27947453545380 11.411eV9.64 0.37734483451467 8.561eV)039 0.46219233198867 2.264eV8.705 0.30124772772286 36.561eV70544 0.10.91082600256 36.561eV7007 0. -72716 5361 20.053eV4.50 0.3773111E374129 34.830e 377 0 0.2794 468486316 -6.777eV)0309 0.75025276202651 -6.777e 1.68 0.3773-2158888389-6.777e-10602 0.4315-218288805 - 0814e-20256 0.1082-77E386936E34.830e-35774 0.1082-77E682870 11.411e-41570 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont71rillou i76notemratc! 0 pseudopotmeninalis not714illou i76notemratc! 0 pseudopotmeninalis not71 716p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= E0069 -633 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 101806 - 33 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 100219 -633 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat203192 - 33 ( -04 198 2802) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)7E3 0.12943901V)0201671.859eV)0 0.8u 5756E+01 ( 38.0455V)0 0.1360968E+01 ( 34.115eV)0 0.1356247)0 1 ( 34.342eV)0 0.1349421E49993 36.077e4 0816 0.3012477E496518 36.008e401573 0.2794745E398427 36.077eV80053 0.10826041388694 200693eV70789 0.9708327E32552 20357e360013 0.1082604E302148 36.008eV01434 0.23206671298010 280693eV50321 0.31468511294435 20.077eV57224 0.7502527E1956 36.077eV20536 0.43152871177497 36.077eV20042 0.3773111E052847 280693e280650 0.43152871044033 280693eV80413 0.431528710118 0 270757eV70534 0.10.9108E010281 2.614eV7.49 0.95880571003306 2.614eV7.302 0.23206679765653 34.830eV6.57 0.23206679272961 8.837eV5.233 0.10826048 41170 11.411e24.352 0.37731118918 20 11.411e24.2 0.37734488819425 20.053eV30990 0.2794 468662397 20.053eV30572 0.15676498592840 2.264eV303 2 0.15676498167624 28.6353V)0225 0.37734487944143 34.830eV17617 0.75025277700191 20.053eV4595E 0.75025277589693 20.053eV57653 0.10826044)76565 8.830eV14134 0.10.91083724149 28.6353167134 0.10.91083653914 28.6353V)0943 0.27947453379061 20.053eV)01 5 0.30124773238762 34.830e 80813 0.10826043192440 11.411e 80687 0.8073753252974 2.264eV60884 0.27947452416090 2.264eV605 0.80737532009586 2.264eV544 0.37734481720326 2.264eV41681 0.31468517023815E-6.777eV)0911 0.31468515471217E-6.777eV)04 0.1160-773228815 - 0814e-6787 0.1160-774851641 -6.777e-10323 0.1082-211572583 11.411e-4127 0.1160-771873523 28.6353-570 0.es:1697752E+01 ( 46.199eV)7E4 0.12943901V)0287202.859eV)0 0.8u ( 38.0 ( 38.0455V)0 0.1360968E+01 ( 34.115eV.1356247.1356247)0 1 ( 34.342eV)0 0.1349421E520896 36.008e41038 0.1020315E482113 280693e44833 0.95880571388894 200693eV70794 0.27947451388894 200693eV70794 0.27947451322460 280693eV5098 0.1020315E306598 36.008eV015 5 0.3012477E302294 20357e301437 0.2794 46E284788 36.008eV4.961 0.2794745118 697 36.077eV20213 0.1082604E18 697 36.077eV20213 0.1082604E043499 270757eV)03 5 0.3012477E043499 270757eV)03 5 0.3012477E0)7694 80693eV7.462 0.3012477E0)7694 80693eV7.462 0.30124779797858 28.6353V67662 0.30124779350717 20.053eV 44 0.37731119287409 28.6353V 2 0.12885989267836 28.6353V 21( 0.12864468916803 20.053e24.2 4 0.12864468916802 20.053e24.2 4 0.12864468837146 20.053eV4V047 0.2320667 829715 34.830e24.027 0.7502527815001 2.264eV)0177 0.75025278150016 2.264eV)0177 0.75025277426477 28.6353221209 0.75025277321221 20.053e19092 0.75025273990270 27.053eV6785 0.23206673746701 34.830eV671 5 0.30124773554999 28.6353V9.67 0.23206673490760 11.411eV9.490 0.2794 46291E297 2.264eV7792 0.7502527291E296 2.264eV7792 0.75025272387951 20.053eV614 0.37735272217616 28.6353 6.034 0.10.91082217616 28.6353 6.034 0.10.91082089321 34.830eV54685 0.37734486671198 -6.777eV)0816 0.30124776671982 -6.777eV)0816 0.3012-211737313 - 0814e-00473 0.2794-211737321 - 0814e-00473 0.2794-211707218 2.053e-4.646 0.3012-212011036 7.937e-50472 0.es:1697752E+01 ( 46.199eV)715 0.12943901V)0372733.859eV)0 0.8u ( 38 ( 38.0455V)0 0.1360968E+01 ( 34.115eV8543E+01.1356247)0 1 ( 34.342eV)0 0.1349421E544653 200459e420032 0.1020315E53912 20357e4108 2 0.15676491376736 280459e37.463 0.10826041369585 200693eV7026( 0.1286446E329306 2.614eV65173 0.2794745E312713 200459e357721 0.31468511291216 20357e301136 0.23206671270495 20.008eV41572 0.3773111E2067 36.077eV20838 0.2794 46E194950 80693eV20516 0.43152871049104 2.614eV)054 0.3773448E025601 11.614eV7.90 0.3773448E006085 80693eV7.377 0.75025279766941 34.830eV6.577 0.75025279561096 28.6353268017 0.75025279541 82 28.6353V5.96 0.23206679287796 28.6353V 27 0.23206679220331 8.837eV5.0 0.43152879047753 20.053e24.620 0.2794 469024658 28.6353V40558 0.97083278863749 28.6353V4.12 0.43152878839712 20.053e24.054 0.27947458423599 28.6353V)092 0.75025278128483 20.053eV)011( 0.12864467262035 8.830eV90761 0.27947457177790 27.053eV90532 0.10203154030945 11.411e167969 0.30124773614942 11.411eV)0837 0.75025273552214 28.6353V)066 0.102031532 8248 28.6353V80866 0.27947452768879 28.6353V70535 0.30124772759976 36.561eV70513 0.10826042681434 36.561eV702 7 0.75025272455529 34.830eV606 2 0.15676491 64402 20.053eV0134 0.3773111E844086 2.264eV5401 0.3012057947E441 -6.777eV)0577 0.75025278058152E-6.777eV)0193 0.30124779258144 -633 ( eV)25 0.1082-211420653 -6.777e-87387 0.7502-471788673 11.411e-41867 0.2320-212094142 34.830e-576 0.es:1697752E+01 ( 46.199eV)716 0.12943901V30232305.859eV)0 0.8u )0 0 ( 38 455V)0 0.1360968E+01 ( 34.115eV)0 08543E+01)0 1 ( 34.342eV)0 0.1349421E588116 20357e43021 0.3773111E549304 2.614e42015( 0.1286446E345323 20.008eV6.60 0.3773448E34466 20357e36059 0.95880571340528 36.008eV6.47 0.37734481320695 20.077eV57938 0.2794 46E275748 36.008eV4.71 0.3773111E262888 36.008eV4.36 0.9035516E257424 280693eV40217 0.750252712552 220459eV4.15 0.10828511016965 80693eV7.6 0.12885989932565 20.053eV7V)2 0.3012057978 412 20.053e26.6 0 0.2794 469637635 8.830eV6022 0.10203159588675 28.6353V6.092 0.30124779538138 28.6353V5.95 0.37731119264252 28.6353V5.213 0.10826049260778 28.6353V5.200 0.43152879108118 28.6353V40785 0.37734489037129 28.6353V4.59 0.95880578837261 34.830eV4V048 0.97083278822894 2.264eV4V009 0.75025278713817 20.053eV30712 0.23206678464561 34.830eV3003 0.12885986884207 8.561e18773 0.12885986805573 11.411e18751( 0.12864463877501 34.830eV67551 0.2794745355)2 8 28.6353V)0661 0.27947453480890 11.411eV9.472 0.27947453346201 20.053eV)010 0.10203153270497 2.264eV8.900 0.43152872961269 2.264eV8.05 0.10828512294285 11.411eV60243 0.27947452213595 11.411eV60024 0.7502527E798490 2.264eV448 4 0.7502527E701097 20.053eV4162( 0.12864469096284 -6.777eV)04 0.80737538021056 -6.777eV)0183 0.30124773710245E-6.777eV)0013 0.10826042563023 -6.777eV98697 0.7502-4718 8159 28.6353-57165 0.1082-212205412 20.053e-60001 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont71ectmoesd80notemratc! 0 pseudopotmeninalis not718ctmoesd80notemratc! 0 pseudopotmeninalis not71 720p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 2004389-633 ( -04 198 2802) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 197147 -633 ( -04 198 2802) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 198416 -633 ( -04 198 2802) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat781658 2603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) 8940 itera14 ( /peforred - 10 stmepest Warnsi: Lagrange Multiplier tol nce too high 51E84173005 78857E-6.068E+01 ( +Try usnsina smaller timeera1porrrrrrrrr+Gram-Schmidt bensin /pef-14 ( /pe:: 1 s1 - err1) 8940 itera14 ( /peforred - 10 stmepest Warnsi: Lagrange Multiplier tol nce too high 3.176144604283589 - 0illou i zor+Try usnsina smaller timeera1porrrrrrrrr+Gram-Schmidt bensin /pef-14 ( /pe:: 1 s1 - err1) 8940 itera14 ( /peforred - 10 stmepest Warnsi: Lagrange Multiplier tol nce too high )09318 1737593266E-6.068E+01 ( +Try usnsina smaller timeera1porrrrrrrrr+Gram-Schmidt bensin /pef-14 ( /pe:: 1 s1 - err1) 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)7E7 0.12943901V303 7836.859eV)0 0.8u )763E+01 ( 38 455V)0 0.1360968E+01 ( 34.115eV)0 08543E+01)0 1 ( 34.342eV)0 0.1349421E576775 80693e427907 0.75025271536329 20357e410806 0.43152871356560 270757eV60914 0.10.9108E356560 270757eV60914 0.10.9108E34077 20357e360485 0.3012477E318620 280693eV508 2 0.15676491280554 280693eV40846 0.37734481259994 280693eV4028 0.1020315E238622 80693eV3.705 0.3012477E238622 80693eV3.705 0.3012477E019495 80693eV7.742 0.3773111E019495 80693eV7.742 0.37731119713821 34.830eV6.43 0.12885989713821 34.830eV6.43 0.12885989538762 34.830eV5.95 0.10203159537521 34.830eV5.95 0.12885989340397 20.053eV5-047 0.75025279121097 20.053eV40820 0.2794 469121096 20.053eV40820 0.2794 469038799 28.6353V4.59 0.10203159)2 664 34.830eV4.5 0.37734488806005 34.830eV30963 0.23206678457719 20.053eV3.01 0.37731118457719 20.053eV3.01 0.37731116984468 28.63531)0006 0.301247769)2989 11.411e181784 0.23206673886249 28.63531675 0.80737533665051 20.053eV)09 0.12885983451656 36.561eV903 3 0.27947453388164 28.6353V)0220 0.2794 463110 17 2.264eV8.46 0.23206672770496 36.561eV705 0 0.2794 462391828 28.6353V6.500 0.2794 462391826 28.6353V6.500 0.2794 46E795989 11.411eV44887 0.2794 46E795988 11.411eV44887 0.2794 468495748 -6.777eV)0312 0.23206678495737 -6.777eV)0312 0.23206672031541 -6.777eV67553 0.23206672031534 -6.777eV67553 0.2320-771870707 8.561e-5.0 0.4315-2121776E7 34.830e-54926 0.es:1697752E+01 ( 46.199eV)718 0.12943901V30403366.859eV)0 0.8u 8713E+01 ( 38 455V)0 0.1360968E+01 ( 34.115eV)0 08543E+01)0 1 ( 34.342eV)0 0.1349421E525560 34.902e414513 0.1082604E485201 11.614e44841 0.3773111E376736 280459e37.463 0.10826041369585 200693eV7026( 0.1286446E32930 20357e360173 0.2794745E312713 200459e357721 0.31468511291216 20357e301136 0.23206671270495 20.008eV41572 0.3773111E2067 36.077eV20838 0.2794 46E194950 80693eV20517 0.3012477E049104 2.614eV)054 0.3773448E025601 11.614eV7.90 0.3773448E006085 80693eV7.377 0.75025279766936 28.6353268577 0.75025279561097 20.053eV60017 0.75025279541 82 28.6353V5.96 0.23206679287801 8.837eV5.27 0.23206679220332 28.6353V5.0 0.43152879047745 34.830e24.620 0.2794 469024659 28.6353V4.558 0.97083278863745 34.830e24.12 0.43152878839713 20.053e24.054 0.27947458423598 8.6353V)092 0.75025278128477 28.63532on11( 0.12864467262033 28.6353190761 0.27947457177789 11.411e190532 0.10203154030949 28.6353167969 0.30124773614941 20.053eV)0837 0.75025273552208 28.6353V)066 0.102031532 8248 28.6353V80866 0.27947452768875 11.411eV70535 0.30124772759977 2.264eV77513 0.10826042681439 28.6353V702 7 0.75025272455526 28.6353 6.6 2 0.15676491 64397 20.053eV0134 0.3773111E844088 2.264eV0101 0.3012057947E450 -6.777eV)0577 0.75025278058167E-6.777eV)0193 0.30124779241178 -633 ( eV)25 0.1082-211420695 -6.777e-87387 0.7502-471788675 28.6353-41867 0.2320-212094143 28.6353-576 0.es:1697752E+01 ( 46.199eV)719 0.12943901V304888 7.859eV)0 0.8u 2301E+01 ( 38 455V)0 0.1360968E+01 ( 34.115eV)0 08543E+01)0 1 ( 34.342eV)0 0.1349421E485810 280693e44843 0.95880571435905 20.008eV)0073 0.2794745E378138 280693eV705 1 0.27947451365498 210357eV70157 0.75025271312630 280693eV5071( 0.1286446E30347 20357e301473 0.1082604E297419 80357e301305 0.37734481276791 280693e34.744 0.7502527E195964 280693eV20544 0.10.9108E16195 270757e31061( 0.1286446E052314 2.614eV)0635 0.3012477E04329 220459eV)03 0.43152871026024 2.614eV7.920 0.2794 46988 732 20.053e26.912 0.23206679873 76 28.6353268866 0.27947459589522 20.053e26.095 0.30124779433647 20.053eV5-673 0.10826049225170 20.053eV5-10E 0.75025279017825 34.830e24.5 0 0.2794 468876559 28.6353V4.155 0.3012477869 921 34.830eV3067 0.232066785 7045 34.830eV30367 0.750252783194109E-13 ( V)0638 0.2794 4678 8658 28.6353V17494 0.43152877660954 34.830eV0.847 0.156764975 7835 34.830eV0.64 0.377344841 3718 2.053eV10303 0.23206673759009 28.6353167229 0. -7273318553 20.053eV)0070 0.43152873156839 2.264eV8.5 0.43152873084492 34.830e 803 3 0.27947453038792 34.830e 80269 -0.83208602418424 28.6353V60581 0.31468512134260 11.411eV548 8 0.31468512122277 20.053eV017 5 0.80737531953009 2.264eV01314 0.10.9108E085 82 11.411eV20955 0.30124778748281 -6.777eV)0381 0.4315-2129 E200 -6.777e-87806 0.1082-7752402749-6.777e-10426 0.1082-771652877 20.053e-414 0.3773-211955746 7.937e-5032 0.es:1697752E+01 ( 46.199eV)720 0.12943901V30574)0 .859eV)0 0.8u 1E+01 ( 38 455V)0 0.1360968E+01 ( 34.115eV)0 08543E+01)0 1 ( 34.342eV)0 0.1349421E465387 20.008eV)087 0. -7271416665 20.008eV8.550 0.43152871350019 80357e36.736 0.1082 67E339230 270757eV60443 0.2794745E304781 2.614eV01505 0.377344812 ( 53 200459e35712( 0.1286446127893 36.077e340802 0.3773111E272698 36.008eV4.632 0.1020315E216E76 20357e33.094 0.10.9108E16959 270757e310826 0.4315287105897 220459eV)0816 0.3012477E070718 36.008eV)0047 0.23206671018344 2.614eV7.71 0.95880571007866 220459eV70426 0.1082+01 412109E-13 ( V70073 0.279474599379119E-13 ( V7004 0.12885989527850 20.053eV5-927 0.75025279174688 28.6353V40966 0.27947459044946 20.053eV4V613 0.10826048647621 34.830eV30532 0.10203158493 76 28.6353238E1 0.9588057834 679 2.264eV)0713 0.10826048181612 20.053eV26263 0.23206678E04979 2.264eV)0055 0.30124778073641 34.830eV17973 0.10826047808881 34.830eV17240 0.27947454179402 20.053eV103 0.12885983842955 11.411e167457 0.7502527349967 2.264eV9052 0.12885983496867 8.561eV)0516 0.43152873052661 20.053eV80307 0.75025272790336 36.561eV705 3 0.2794745232301 2.264eV60321 0.31468512E1 477 20.053eV01746 0.37734482082007 20.053eV0166 0.9035516E798454 34.830eV448 4 0.7502527E270567 8.561eV37457 0.75025271027 5 2.264eV27797 0.7502-476294 679-6.777e-10713 0.2320-778926014 -6.777e-2042 0.1160-771465035 8.830e-35987 0.7502-471763739 2.264e-41790 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont721 722 72rillou i76notemratc! 0 pseudopotmeninalis not724p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 818402 2603 ( -04 1998E+02) 89408error(afnte)= 0213163 -133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 871(34 -603 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 105897 -633 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat1073589-633 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) 8940 itera14 ( /peforred - 10 stmepest Warnsi: Lagrange Multiplier tol nce too high 776 ( 5E20673963 -60illou i zor+Try usnsina smaller timeera1porrrrrrrrr+Gram-Schmidt bensin /pef-14 ( /pe:: 1 s1 - err1) 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)721 0.12943901V30659958.859eV)0 0.8u 4551E+01 ( 38 455V)0 0.1360968E+01 ( 34.115eV)0 08543E+01)0 1 ( 34.342eV)0 0.1349421E43968 36.077e397176 0. -7271422316 20357e38.703 0.2794745E315 3 200459e35780 0.3773448E301938 36.008eV0142 0.3773448E301937 36.008eV0142 0.3773448E275963 20.008eV47721 0.31468511271(62 80693e34.612 0.1020315E245 87 8.257eV30903 0.2320667E245 86 8.257eV30903 0.2320667E206360 80693eV20827 0.750252710564 36.077eV)074 0.3773448E035811 2.614eV8t186 0.3012477E073872 34.614eV8t133 0.75025271073872 34.614eV8t133 0.750252797 3151 34.830eV6.567 0.75025279587714 34.830eV6.0 0.43152879587714 34.830eV6.0 0.43152879206049 28.6353V5005 0.95880578999653 20.053e24.489 0.97083278609491 34.830eV3042 0.37734488609491 34.830eV3042 0.37734488468942 20.053eV3.04 0.37731118168963 28.6353V)0229 0. -7278115869 2.264eV)0085 0. -7278115869 2.264eV)0085 0. -7277884877 20.053eV1745 0.10203154079398 2.053eV101 1 0.27947453844842 34.830e10.462 0.30124773844842 34.830e10.462 0.30124773735450 27.053eV67165 0.301247727876E7 34.830eV70586 0.3012477254E319 34.830eV6091 0.3773111254E318 34.830eV6091 0.37731112310530 2.264eV60287 0.2794 46E772974 34.830eV4482 0.3773111E500562 34.830e 40083 0.3773111E500562 34.830e 40083 0.3773111E240342 11.411eV37375 0.7502-479463628 -6.777e-20575 0.7502-47E227806 20.053e-30341 0.7502-47E227806 20.053e-30341 0.7502-47E520045 28.6353-41136 0.es:1697752E+01 ( 46.199eV)722 0.12943901V30745489.859eV)0 0.8u 9388E+01 ( 38 455V)0 0.1360968E+01 ( 34.115eV)0 08543E+01)0 1 ( 34.342eV)0 0.1349421E440426 8.257eV901 6 0.43152871439688E36.077e397176 0. -7271315 3 200459e35780 0.3773448E301937 36.008eV0142 0.3773448E301931 36.008eV0142 0.3773448E2759 220459eV4.721 0.31468511271(7 20357e34V613 0.1082604E245 87 8.257eV30903 0.2320667E245 86 8.257eV30903 0.2320667E206361 36.077eV20827 0.750252710564 36.077eV)074 0.3773448E035811 2.614eV8t186 0.3012477E073872 34.614eV8t133 0.75025271073872 34.614eV8t133 0.750252797 3151 34.830eV6.567 0.75025279587715 28.6353V6.09 0.43152879587714 34.830eV6.0 0.43152879206049 28.6353V5005 0.95880578999654 34.830eV4.489 0.97083278609491 34.830eV3042 0.37734488609490 34.830eV3042 0.37734488468942 20.053eV3.04 0.37731118168963 28.6353V)0229 0. -72781158709E-13 ( V)0085 0. -72781158709E-13 ( V)0085 0. -7277884877 20.053eV1745 0.10203154079398 2.053eV101 1 0.27947453844842 34.830e10.462 0.30124773844842 34.830e10.462 0.30124773735451 34.830eV67165 0.301247727876E7 34.830eV70586 0.3012477254E320 2.264eV6091 0.3773111254E318 34.830eV6091 0.37731112310530 2.264eV60287 0.2794 46E772975 28.6353V4182 0.3773111E500562 34.830e 40083 0.3773111E500561 34.830e 40083 0.3773111E240342 11.411eV37375 0.7502-479463629 -6.777e-20575 0.7502-47E227806 20.053e-30341 0.7502-47E227806 20.053e-30341 0.7502-47E520045 28.6353-41136 0.es:1697752E+01 ( 46.199eV)723 0.12943901V30831020 9eV)V)0 0.8u 1731E+01 ( 38 455V)0 0.1360968E+01 ( 34.115eV)0 08543E+01)0 1 ( 34.342eV)0 0.1349421E465388E36.077e39787 0. -7271448937 36.008eV9142 0.3773448E350019 80357e36.736 0.1082 67E339230 270757eV60443 0.2794745E304781 2.614eV01505 0.377344812 ( 53 200459e35712( 0.1286446127893 36.077e340802 0.3773111E272698 36.008eV4.632 0.1020315E216E76 20357e33.094 0.10.9108E16959 270757e310826 0.431528710589 36.077eV)0816 0.3012477E070718 36.008eV)0047 0.23206671018344 2.614eV7.71 0.95880571007866 220459eV70426 0.1082+01 413019E-13 ( V7007 0.232066799379119E-13 ( V7004 0.12885989527850 20.053eV5-927 0.75025279174612 20.053e240966 0.27947459044945 34.830e24.613 0.10826048647612 20.053eV3.532 0.10203158493 65 34.830eV30E1 0.9588057834 651 34.830eV)0713 0.10826048181625 34.830e22.2 4 0.12864468105008 8.6353V)0055 0.30124778073648 28.6353V17973 0.10826047808878 28.6353V17240 0.27947454179403 28.63531143 0.12885983842955 11.411e167457 0.75025273499678 28.6353V)052 0.12885983496868 28.6353V)0516 0.43152873052664 34.830eV80307 0.75025272790337 34.830eV705 3 0.27947452323020 2.264eV60321 0.31468512E1 475 20.053eV54746 0.37734482082004 20.053eV5466 0.9035516E798454 34.830eV448 4 0.7502527E270564 34.830eV37457 0.75025271027 5 2.264eV27797 0.7502-476294 50 -6.777e-10713 0.2320-778926028 -6.777e-2042 0.1160-771465035 8.830e-35987 0.7502-471763739 2.264e-41790 0.es:1697752E+01 ( 46.199eV)724 0.12943901V30916 50 9eV)V)0 0.8u 5756E+01 ( 38 455V)0 0.1360968E+01 ( 34.115eV)0 08543E+01)0 1 ( 34.342eV)0 0.1349421E502215 80693e4 87 0.3773448E435905 20.008eV)0073 0.2794745E378138 280693eV705 1 0.27947451365497 200693eV70157 0.75025271312627 36.008eV0171( 0.1286446E30347 20357e301473 0.1082604E297421 2.614eV01305 0.37734481276791 280693e34.744 0.7502527E195964 280693eV20544 0.10.9108E16195 270757e31061( 0.1286446E052314 2.614eV)0635 0.3012477E04329 220459eV)03 0.43152871026024 2.614eV7.920 0.2794 46988 732 20.053e26.912 0.23206679873 76 28.6353268866 0.27947459589523 34.830eV6.095 0.30124779433648 28.6353V5.673 0.10826049225174 28.6353V5.10E 0.75025279017823 20.053e24.5 0 0.2794 468876561 34.830eV4V155 0.3012477869 921 34.830eV3067 0.232066785 7046 28.6353238367 0.75025278319413 28.6353V)0638 0.2794 4678 8660 11.411eV17494 0.43152877660958 28.6353V0.847 0.156764975 7831 20.053eV4564 0.377344841 3720 2.264eV10303 0.23206673759011 34.830eV67229 0. -7273318550 11.411eV9.070 0.43152873156840 11.411e 805 0.43152873084491 20.053eV803 3 0.27947453038792 34.830e 80269 -0.8320860241842 2.264eV60581 0.31468512134260 11.411eV548 8 0.31468512122279 2.264eV017 5 0.80737531953010 11.411eV54314 0.10.9108E085 81 20.053eV20955 0.30124778748258 -6.777eV)0381 0.4315-2129 E165 -6.777e-87806 0.1082-7752402369-6.777e-10426 0.1082-771652876 20.053e-414 0.3773-211955744 28.6353-5032 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont72 726 72ectmoesd80notemratc! 0 pseudopotmeninalis not728p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 07646 -633 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 10 E11 -633 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 3751689-633 ( -04 1968E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat383090 -633 ( -04 1968E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera14 ( /peforred - 10 stmepest Warnsi: Lagrange Multiplier tol nce too high 2128936074671)765- errorrrrrrrrr+Try usnsina smaller timeera1porrrrrrrrr+Gram-Schmidt bensin /pef-14 ( /pe:: 1 s1 - err1) 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)725 0.12943901V4V002081.859eV)0 0.8u ( 38.0 ( 38 455V)0 0.1360968E+01 ( 34.115eV.13562478543E+01)0 1 ( 34.342eV)0 0.1349421E544653 200459e420032 0.1020315E485200 280693e44841 0.3773111E376736 280459e37.463 0.10826041369585 200693eV7026( 0.1286446E329306 2.614eV65173 0.2794745E312713 200459e357721 0.31468511291216 20357e301136 0.23206671270495 20.008eV41572 0.3773111E2067 36.077eV20838 0.2794 46E194950 80693eV20517 0.3012477E049104 2.614eV)054 0.3773448E025601 11.614eV7.90 0.3773448E006085 80693eV7.377 0.75025279766937 20.053eV60577 0.75025279561097 20.053eV60017 0.75025279541 82 28.6353V5.96 0.23206679287801 8.837eV5.27 0.23206679220333 28.6353V5.0 0.43152879047746 20.053eV4V620 0.2794 469024659 28.6353V4.558 0.97083278863745 34.830e24.12 0.43152878839713 20.053e24.054 0.27947458423598 8.6353V)092 0.75025278128476 2.264eV)011( 0.12864467262034 28.6353190761 0.27947457177789 11.411e190532 0.10203154030949 28.6353167969 0.30124773614941 20.053eV)0837 0.75025273552207 8.561eV)066 0.102031532 8248 28.6353V80866 0.27947452768876 36.561eV705 5 0.30124772759977 2.264eV77513 0.10826042681438 2.264eV772 7 0.75025272455526 28.6353 6.6 2 0.15676491 64398 2.264eV0134 0.3773111E844089 2.264eV0101 0.3012057947E439E-6.777eV)0577 0.75025278058159E-6.777eV)0193 0.30124779241432 -633 ( eV)25 0.1082-211420692 -6.777e-87387 0.7502-471788675 28.6353-41867 0.2320-212094143 28.6353-576 0.es:1697752E+01 ( 46.199eV)726 0.12943901V4V0876E2.859eV)0 0.8u ( 38 ( 38 455V)0 0.1360968E+01 ( 34.115eV8543E+018543E+01)0 1 ( 34.342eV)0 0.1349421E576773 200459e420907 0.75025271536328 36.008e410806 0.43152871356560 270757eV60914 0.10.9108E356560 270757eV60914 0.10.9108E34077 20357e360485 0.3012477E318620 280693eV508 2 0.15676491280554 280693eV40846 0.37734481259994 280693eV4028 0.1020315E238622 80693eV3.705 0.3012477E238622 80693eV3.705 0.3012477E019495 80693eV7.742 0.3773111E019495 80693eV7.742 0.37731119713821 34.830eV6.43 0.12885989713821 34.830eV6.43 0.12885989538762 34.830eV5.95 0.10203159537522 34.830eV5.95 0.12885989340397 20.053eV5-047 0.75025279121096 20.053eV40820 0.2794 469121096 20.053eV40820 0.2794 469038798 28.6353V4059 0.10203159)2 665 34.830e24.5 0.37734488806005 34.830eV30963 0.23206678457719 20.053eV3.01 0.37731118457718 20.053eV3.01 0.37731116984469 11.411e190006 0.301247769)2990 27.053eV81784 0.23206673886250 27.053eV675 0.80737533665050 11.411eV9.9 0.12885983451657 8.561eV)0393 0.27947453388163 20.053eV)0220 0.2794 463110 17 2.264eV8.46 0.23206672770497 2.264eV775 0 0.2794 46239182 2.264eV60500 0.2794 462391826 28.6353V6.500 0.2794 46E795990 2.264eV44887 0.2794 46E795990 2.264eV44887 0.2794 468495743 -6.777eV)0312 0.23206678495728 -6.777eV)0312 0.23206672031548 -6.777eV67553 0.23206672031540 -6.777eV67553 0.2320-771870707 8.561e-5.0 0.4315-2121776E7 34.830e-54926 0.es:1697752E+01 ( 46.199eV)727 0.12943901V01300218.859eV)0 0.8u )0 0)0 0545V)0 0.1360968E+01 ( 34.115eV)0 0)0 05131 ( 34.342eV)0 0.1349421E646862 80693e444814 0.10.9108E627340 270757e440283 0.2794745E348799 280357e36.703 0.2794745E322 88 36.008eV019 0.43152871306351 2.614eV0154 0.37734481306351 2.614eV0154 0.37734481306351 2.614eV0154 0.37734481306351 2.614eV0154 0.3773448127120 36.077e340592 0.1567649125084 220459eV4.038 0.2794 469811395 28.6353V6.698 0.2794 469811395 28.6353V6.698 0.2794 469811394 28.6353V6.698 0.2794 469811394 28.6353V6.698 0.2794 469637117 20.053eV60224 0.75025279637116 20.053eV60224 0.75025279185479 28.6353V4.995 0.3012477911V058 28.6353V40794 0.2794745911V053 28.6353V40794 0.27947458875228 28.6353V4015 0.95880578875227 28.6353V4015 0.95880578875224 28.6353V4015 0.95880578875223 28.6353V4015 0.95880578628971 34.830eV30481 0.31468516762991 20.053eV81403 0.27947456683464 34.830e18t187 0.75025273635248 28.6353V)089 0.46219233635247 28.6353V)089 0.46219233630212 11.411eV)087 0.37734483352273 20.053eV)012 0.75025273352271 20.053eV)012 0.75025273E27251 20.053eV80513 0.1082604E934974 34.830eV5.26 0.9035516E934973 34.830eV5.26 0.9035516E934972 34.830eV5.26 0.9035516E934971 34.830eV5.26 0.90355166E76791 -6.777e 1.681 0.90355166E76790 -6.777e 1.681 0.90355166E76776 -6.777e 1.681 0.90355166E76775 -6.777e 1.681 0.9035-211925653 34.830e-5424 0.4315-212233448 28.6353-6007 0.es:1697752E+01 ( 46.199eV)728 0.12943901V01385749.859eV)0 0.8u )763E+01)0 0545V)0 0.1360968E+01 ( 34.115eV)0 0)0 05131 ( 34.342eV)0 0.1349421E597299 280357e43046 0.9035516E549304 2.614e42015( 0.1286446E345318 36.008eV6.60 0.3773448E34466 20357e36059 0.95880571340533 20.008eV6.47 0.37734481320694 20357e301938 0.2794 46E27574 20357e34V71 0.3773111E26288 20357e34V36 0.9035516E25742 220459eV4.217 0.750252712552 220459eV4.15 0.10828511016965 80693eV7.6 0.12885989932566 20.053eV7V)2 0.3012057978 414 28.6353V6.6 0 0.2794 469637635 8.830eV6022 0.10203159588677 20.053eV60092 0.30124779538139 28.6353V5095 0.37731119264255 28.6353V50213 0.10826049260784 28.6353V5.200 0.43152879108119 28.6353V4.785 0.37734489037129 28.6353V4.59 0.95880578837264 2.264eV4V048 0.970832788229109E-13 ( V4V009 0.75025278713821 34.830eV30712 0.23206678464561 34.830eV3003 0.12885986884210 27.053eV8173 0.12885986805576 27.053eV8151( 0.12864463877500 27.053eV67551 0.2794745355)2 8 28.6353V)0661 0.27947453480891 20.053eV)0472 0.27947453346202 11.411eV)010 0.10203153270498 28.6353V80900 0.43152872961268 28.6353V8005 0.10828512294284 28.6353V60243 0.27947452213596 28.6353 6.024 0.7502527E798490 2.264eV448 4 0.7502527E701097 20.053eV4162( 0.12864469096275 -6.777e )04 0.80737538021067E-6.777eV)0183 0.30124773710238 -6.777eV)0013 0.10826042563028 -6.777eV67697 0.7502-4718 8159 28.6353-57165 0.1082-212205412 20.053e-60001 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont72 730 731 732p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 375982 - 33 ( -04 1968E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 374 40 -633 ( -04 1968E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 799606 - 03 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat721121 - 03 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) 8940 itera14 ( /peforred - 10 stmepest Warnsi: Lagrange Multiplier tol nce too high )0045769003207222 - 0768E+01 ( +Try usnsina smaller timeera1porrrrrrrrr+Gram-Schmidt bensin /pef-14 ( /pe:: 1 s1 - err1) 8940 itera14 ( /peforred - 10 stmepest Warnsi: Lagrange Multiplier tol nce too high 1.392733107831820E-6.068E+01 ( +Try usnsina smaller timeera1porrrrrrrrr+Gram-Schmidt bensin /pef-14 ( /pe:: 1 s1 - err1) 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)729 0.12943901V01471279.859eV)0 0.8u 8713E+01)0 0545V)0 0.1360968E+01 ( 34.115eV)0 0)0 05131 ( 34.342eV)0 0.1349421E536384 2.614e410807 0.75025271482305 2.614e445336 0.43152871368823 20.008eV7024 0.3773448E358514 2.614eV60967 0.75025271332233 2.614eV60252 0.37731111315037 36.008eV01784 0.23206671285732 80693e34.987 0.2794 46E264525 20.008eV41413 0.43152871220220 280693eV3.204 0.23206671204265 20.008eV2V.13 0.1082851105)26 220459eV)057( 0.1286446E008865 80693eV7.453 0.1082604100535 270757eV7.357 0.75025279640148 28.6353V65232 0.75025279602160 11.411eV6712( 0.1286446947E041 8.837eV5.772 0.27947459401468 28.6353V5.583 0.30124779289025 28.6353V50277 0.75025279E01953 28.6353V407 0.37734488938106 20.053eV4032 0.75025278840229 28.6353V4.05 0.1020315878 456 28.635323891 0.30120578617462 20.053eV3.449 0. -7278119863 28.6353V)0095 0.30124777208510 27.053eV90616 0.43152877135993 28.635319041 0.30120574064151 34.830e1)0059 0.30124773643064 28.6353V)0913 0.10826043330483 20.053eV9.063 0.27947453058131 20.053eV8032 0.75025273033695 11.411eV80255 0.30124772714921 34.830e 77388 0.30124772611781 34.830e 7732 0.37731112607408 2.264eV77095 0.30124771782880 2.264eV44852 0.37731111615215 28.6353V413 5 0.3012477E142457 8.561eV34100 0.2794 469652143 -6.777eV)0627 0.75025275417500 -02777eV67147 0.7502-47104 263 -6.777e-87386 0.1082-771815957 8.561e-4.942 0.3773-212121950 11.411e-5.774 0.es:1697752E+01 ( 46.199eV)730 0.12943901V01556810 9eV)V)0 0.8u 2301E+01)0 0545V)0 0.1360968E+01 ( 34.115eV)0 0)0 05131 ( 34.342eV)0 0.1349421E482054 280693e44532( 0.12864461431918 36.008eV86965 0.43152871367750 20.008eV7021( 0.1286446E3542 220459eV6485 0.95880571311332 80693e354683 0.2794745E305493 2.614eV0152 0.3773111E292979 20357e301184 0.23206671268690 20.008eV4052 0.12885981199234 280693eV20633 0.75025271E59736 280459e31.558 0.97083271058430 270757eV)0802 0.3773111E040535 270757eV)031 0.3773111E025193 2.614eV7.897 0.75025279770360 11.411eV67587 0.75025279761496 28.6353268563 0.27947459650832 20.053e26.261 0.27947459375723 28.6353V5.513 0.10826049363344 28.6353V5.47( 0.12864469104764 2.264eV4V77 0. -7278846636 20.053eV40073 0.27947458752283 28.6353V30816 0.30124778582039 20.053eV3.353 0.10826048371112 20.053e22V.1( 0.12864467882647 20.053eV17453 0.10826047656137 20.053eV57834 0.10826047604299 28.6353V67693 0.10826044175637 20.053eV10363 0.27947453769620 27.053eV6725 0.23206673E30395 11.411eV8051 0.3012057305 477 20.053eV80304 0.23206673044306 20.053eV8028 0.2320667277959 27.264eV7756 0.23206672712850E34.830e 77382 0.23206672400123 28.6353V6.53 0.95880571858060 11.411eV5405 0.10203151650909 2.264eV414 2 0.37731111355538 2.264eV3468( 0.1286446E138847 8.561eV3409 0.1160-772974599 -6.777e-8780 0.1160-775401759E-6.777e-1047 0.4315-211679794 28.6353-41571 0.9035-211983274 28.6353-50397 0.es:1697752E+01 ( 46.199eV)731 0.12943901V01642341.859eV)0 0.8u 1E+01)0 0545V)0 0.1360968E+01 ( 34.115eV)0 0)0 05131 ( 34.342eV)0 0.1349421E743371 11.614e47.443 0.1082851145317 20357e39.462 0.30124771337072 220459eV64384 0.23206671326543 2.614eV60097 0.2794 46E291605 20.077eV57147 0.2794 46E291054 280693e301132 0.15676491281 82 280693eV40874 0.2320667126250 20357e34V35 0.3773111E214276 20357e33.042 0.3773111EE59985 200693eV1.565 0.43152871037601 11.614eV80235 0.3012477E035940 270757eV)01 0.43152871026505 80693eV7.933 0.7502527100675 270757eV7.395 0.30124779974014 34.830eV77104 0.75025279787535 8.830eV60633 0.75025279683950 11.411eV67352 0.3773111 268891 20.053eV5022 0.750252791 3755 34.830e24.909 0.75025278721210 34.830eV30732 0.10203158458955 34.830eV3001 0.30120578333038 8.6353V)067 0. -7278184326 2.264eV)027 0.95880578140826 2.264eV)015 0.75025278136439 2.264eV)0104 0.75025277789972 34.830eV17198 0.2794 4641 9461 34.830e1)0400 0.43152873842798 28.6353167457 0.75025273482250 11.411eV9.47 0. -7273480555 34.830eV9.471 0.31468512743230E34.830e 7746 0.903551624 5356 28.6353 6.763 0.27947452397745 34.830eV6.52 0.37731112106391 34.830eV5.732 0.10203152003866 20.053eV5.453 0.10826041775083 20.053eV40870 0.43152871578795 28.6353V41296 0.1082 67E33 ( 5 2.264eV34641 0.7502-476461411E-6.777e-1075 0.2320-479149182 -6.777e-214 0.4315-2114912709E-13 ( -4005 0.1082-471790833 11.411e-41873 0.es:1697752E+01 ( 46.199eV)732 0.12943901V01727871.859eV)0 0.8u 4551E+01)0 0545V)0 0.1360968E+01 ( 34.115eV)0 0)0 05131 ( 34.342eV)0 0.1349421E44027 20357e39.1 2 0.37731111421959 20357e387694 0.23206671302931 36.008eV0145 0.3773111E288953 200459e357074 0.23206671288952 200459e357074 0.23206671270351 2.614eV4.5 0.37734481263901 2.614eV4.393 0.27947451243233 200459e330870 0.43152871243233 200459e330870 0.4315287119930 20357e320635 0.3012477E037450 270757eV)023 0.95880571022420 280693eV7.822 0.3773111E016500 280693eV7.661 0.2794745E016500 280693eV7.661 0.2794745E001051 11.614eV7.243 0.10828519776263 28.6353V6.603 0.10828519776259 28.6353V6.603 0.10828519352412 34.830eV5.449 0. -7279067 18 28.6353V4067 0.23206678668409 20.053eV3.588 0.23206678668408 20.053eV3.588 0.23206678508828 28.6353V30E54 0.27947458158951 34.830eV)020 0.75025278105815 28.6353V)0057 0.75025278105814 28.6353V)0057 0.75025277867046 28.63532)0407 0.75025274080530 2.264eV101 4 0.23206673838394 28.635316744 0.37731113838393 28.635316744 0.37731113724358 28.6353167134 0.10826042457759 28.6353 6.6 0.10828512207193 28.6353V6.006 0.30124772207191 28.6353V6.006 0.3012477209 489 2.264eV01713 0.1082604E965629 2.264eV01349 0. -7271825298 28.6353V40967 0.75025271825298 28.6353V40967 0.75025271567505 28.6353V41265 0.1082-219688422 -6.777e-21636 0.1082-771252946 7.937e-30409 0.1082-771252947 7.937e-30409 0.1082-771546309 20.053e-4120 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont73rillou i76notemratc! 0 pseudopotmeninalis not734illou i76notemratc! 0 pseudopotmeninalis not73 736p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 999771 - 03 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 107531 -633 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 101486 -633 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat111639E-633 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)733 0.12943901V01813402.859eV)0 0.8u 9388E+01)0 0545V)0 0.1360968E+01 ( 34.115eV)0 0)0 05131 ( 34.342eV)0 0.1349421E442370 20.008eV97240 0.2794745E44027 20357e39.1 2 0.37731111302930 280693eV5045 0.3773111E288953 200459e357074 0.23206671288952 200459e357074 0.23206671270351 2.614eV4.5 0.37734481263902 280693eV40393 0.27947451243233 200459e330870 0.43152871243233 200459e330870 0.4315287119930 20357e320635 0.3012477E037450 270757eV)023 0.95880571022421 11.614eV7.822 0.3773111E016500 280693eV7.661 0.2794745E016500 280693eV7.661 0.2794745E001051 11.614eV7.243 0.10828519776259 28.6353V6.603 0.10828519776259 28.6353V6.603 0.10828519352412 34.830eV5.449 0. -7279067 16 20.053eV4V67 0.23206678668409 20.053eV3.588 0.23206678668409 20.053eV3.588 0.23206678508827E28.6353V30E54 0.279474581589509E-13 ( V)020 0.75025278105814 28.6353V)0057 0.75025278105813 28.6353V)0057 0.75025277867046 28.63532)0407 0.75025274080534 28.63531101 4 0.23206673838395 11.411e16744 0.37731113838393 28.635316744 0.37731113724355 11.411e167134 0.10826042457760 11.411eV6.6 0.10828512207192E28.6353V6.006 0.30124772207190E28.6353V6.006 0.3012477209 486 20.053eV5.713 0.1082604E965631 34.830eV5.349 0. -7271825298 28.6353V40967 0.75025271825298 28.6353V40967 0.75025271567507 20.053eV41265 0.1082-219688423 -6.777e-21636 0.1082-771252946 7.937e-30409 0.1082-771252947 7.937e-30409 0.1082-7715463109E-13 ( -4020 0.es:1697752E+01 ( 46.199eV)734 0.12943901V01898933.859eV)0 0.8u 1731E+01)0 0545V)0 0.1360968E+01 ( 34.115eV)0 0)0 05131 ( 34.342eV)0 0.1349421E465902 280693eV)0893 0.10828511451011 2.614e39.484 0.23206671337071 2.614e364384 0.23206671326541 2.614e364097 0.2794 46E291605 20.077eV57147 0.2794 46E291054 280693e301132 0.15676491281 84 280693eV40874 0.23206671262508 36.008eV4.35 0.3773111E214277 8.257eV30042 0.3773111EE59985 200693eV1.565 0.43152871037601 11.614eV80235 0.3012477E03593 36.077eV)01 0.43152871026505 80693eV7.933 0.7502527100675 270757eV7.395 0.30124779974014 34.830eV77104 0.75025279787547 20.053eV60633 0.75025279683950 11.411eV67352 0.3773111 268890 20.053eV5-22 0.750252791 3760 11.411eV4.909 0.75025278721209 20.053eV3.732 0.10203158458925 34.830eV3001 0.30120578333028 8.6353V)067 0. -7278184325 34.830e22.27 0.95880578140855 34.830e22.153 0.10826048136443 28.6353V)0104 0.75025277789972 34.830eV17198 0.2794 4641 9462 20.053eV10400 0.43152873842800 27.053eV67457 0.75025273482251 20.053eV)047 0. -7273480555 34.830eV9.471 0.3146851274323 27.264eV7746 0.903551624 5354 28.6353V60763 0.27947452397744 28.6353V6052 0.37731112106389 2.264eV01732 0.10203152003869 2.264eV01453 0.10826041775082 34.830e 40870 0.43152871578795 28.6353V41296 0.1082 67E33 ( 4 34.830eV37641 0.7502-476461396E-6.777e-1075 0.2320-479149201 -6.777e-214 0.4315-2114912709E-13 ( -4005 0.1082-471790835 28.6353-41873 0.es:1697752E+01 ( 46.199eV)735 0.12943901V01984463.859eV)0 0.8u 5756E+01)0 0545V)0 0.1360968E+01 ( 34.115eV)0 0)0 05131 ( 34.342eV)0 0.1349421E736759 20357e470263 0.10828511475335 2.614e445146 0.43152871367753 20.008eV7021( 0.1286446E3542 4 2.614eV6085 0.95880571311332 80693e354683 0.2794745E305491 2.614eV0152 0.3773111E292979 20357e301184 0.2320667126868 36.077e34052 0.12885981199234 280693eV20633 0.75025271E59736 280459e31.558 0.97083271058430 270757eV)0802 0.3773111E04053 220459eV)031 0.3773111E025193 2.614eV7.897 0.75025279770362 20.053e26.587 0.75025279761495 8.830eV60563 0.27947459650832 20.053e26.261 0.27947459375723 28.6353V5.513 0.10826049363344 28.6353V5.47( 0.12864469104765 34.830e24.77 0. -7278846634 2.264eV4V073 0.27947458752282 20.053eV3.816 0.30124778582039 20.053eV3.353 0.10826048371112 20.053e22V.1( 0.12864467882647 20.053eV17453 0.10826047656137 20.053eV57834 0.10826047604299 28.6353V67693 0.10826044175638 2.053eV10363 0.27947453769620 27.053eV6725 0.23206673E30396 20.053eV8051 0.3012057305 479 2.264eV8.304 0.23206673044306 20.053eV8028 0.23206672779591 34.830e 7756 0.23206672712851 34.830e 77382 0.23206672400125 34.830eV6.53 0.95880571858061 34.830eV5.05 0.10203151650905 28.6353V414 2 0.37731111355538 2.264eV3468( 0.1286446E138847 8.561eV3409 0.1160-772974532 -6.777e-8780 0.1160-775401746E-6.777e-1047 0.4315-211679792 20.053e-41571 0.9035-211983273 34.830e-54397 0.es:1697752E+01 ( 46.199eV)736 0.12943901V64069 94.859eV)0 0.8u ( 38.0)0 0545V)0 0.1360968E+01 ( 34.115eV.1356247)0 05131 ( 34.342eV)0 0.1349421E5506 220459e420196 0.1082 67E526155 2.614e41.52( 0.12864461368823 20.008eV7024 0.3773448E358515 200693eV60967 0.75025271332233 2.614eV60252 0.37731111315037 36.008eV01784 0.23206671285731 2.614eV4.987 0.2794 46E264524 280693eV40413 0.43152871220220 280693eV3.204 0.23206671204265 20.008eV2V.13 0.1082851105)265 270757eV)057( 0.1286446E008865 80693eV7.453 0.1082604100535 270757eV7.357 0.75025279640147 20.053eV60232 0.75025279602159 28.6353V6.12( 0.1286446947E040 20.053eV5-772 0.27947459401467 20.053eV5-583 0.30124779289024 28.6353V5.277 0.75025279E01952 20.053e2407 0.37734488938103 28.6353V4032 0.75025278840229 28.6353V4.05 0.1020315878 458 28.6353V3091 0.30120578617460 34.830eV30449 0. -7278119864 28.6353V)0095 0.30124777208509 28.6353190616 0.43152877135991 28.635319041 0.30120574064152 20.053eV10059 0.30124773643063 20.053eV9.913 0.10826043330483 20.053eV9.063 0.27947453058132 34.830e 8032 0.75025273033696 20.053eV80255 0.3012477271492 27.264eV77388 0.30124772611784 27.264eV7732 0.37731112607409 27.264eV77095 0.30124771782878 28.6353V4085 0.95880571615216 28.6353V403 5 0.3012477E142458 2.264eV34100 0.2794 469652151 -6.777eV)0627 0.75025275417658 -62777eV67147 0.7502-47104 221 -6.777e-87386 0.1082-771815955 28.6353-41942 0.3773-212121949 28.6353-5.774 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont73ectmoesd80notemratc! 0 pseudopotmeninalis not738ctmoesd80notemratc! 0 pseudopotmeninalis not73 740p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 04673 -633 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 199795 -633 ( -04 1988E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 197 389-633 ( -04 1988E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat203525 -633 ( -04 1988E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)737 0.12943901V64155525.859eV)0 0.8u ( 38 )0 0545V)0 0.1360968E+01 ( 34.115eV8551E+01)0 05131 ( 34.342eV)0 0.1349421E60103 220459e43.567 0.750252715 811 220459e43.21 0.3773111E345323 2.614eV6060 0.3773448E34466 20357e36059 0.95880571340528 36.008eV6.47 0.37734481320695 20.077eV57938 0.2794 46E275748 36.008eV4.71 0.3773111E26288 20357e34V36 0.9035516E257424 280693eV40217 0.750252712552 220459eV4.15 0.10828511016965 80693eV7.6 0.12885989932564 34.830eV77)2 0.3012057978 412 20.053e26.6 0 0.2794 469637635 8.830eV6022 0.10203159588674 34.830eV6.0 2 0.30124779538138 28.6353V5.95 0.37731119264252 34.830eV5.213 0.10826049260778 28.6353V5.200 0.43152879108118 28.6353V40785 0.37734489037129 28.6353V4.59 0.95880578837261 34.830eV4V048 0.97083278822894 2.264eV4V009 0.75025278713816 28.6353238712 0.23206678464561 34.830eV3003 0.12885986884207 20.053eV8173 0.12885986805574 34.830e18t51( 0.12864463877500 27.053eV67551 0.2794745355)2 8 28.6353V)0661 0.27947453480891 20.053eV)0472 0.27947453346202 11.411eV)010 0.10203153270497 20.053eV80900 0.43152872961268 28.6353V8005 0.10828512294284 28.6353V60243 0.27947452213596 28.6353 6.024 0.7502527E798490 2.264eV448 4 0.7502527E701097 20.053eV4162( 0.12864469096278 -6.777eV)04 0.80737538021063 -6.777eV)0183 0.30124773710240 -6.777e 1.013 0.10826042563027E-6.777eV67697 0.7502-4718 8159 28.6353-57165 0.1082-212205412 20.053e-60001 0.es:1697752E+01 ( 46.199eV)738 0.12943901V7.01 097.859eV)0 0.8u )0 0)763E+01545V)0 0.1360968E+01 ( 34.115eV)0 0)0 05131 ( 34.342eV)0 0.1349421E60103 220459e43.567 0.75025271549304 2.614e42015( 0.1286446E345323 2.614eV6060 0.3773448E34466 20357e36059 0.95880571340528 36.008eV6.47 0.37734481320695 20.077eV57938 0.2794 46E275748 36.008eV4.71 0.3773111E262888 36.008eV4.36 0.9035516E257424 280693eV40217 0.750252712552 220459eV4.15 0.10828511016965 80693eV7.6 0.12885989932564 34.830eV77)2 0.3012057978 412 20.053e26.6 0 0.2794 469637636 20.053eV6022 0.10203159588676 20.053eV600 2 0.30124779538138 28.6353V5.95 0.37731119264252 34.830eV5.213 0.10826049260784 28.6353V5.200 0.43152879108118 28.6353V40785 0.37734489037129 28.6353V4.59 0.95880578837261 34.830eV4V048 0.97083278822894 2.264eV4V009 0.75025278713816 28.6353238712 0.23206678464562 20.053eV3.03 0.12885986884207 20.053eV8173 0.12885986805574 34.830e18t51( 0.12864463877501 34.830eV67551 0.2794745355)2 8 28.6353V)0661 0.27947453480890 11.411eV9.472 0.27947453346201 20.053eV)010 0.10203153270497 20.053eV80900 0.43152872961269 2.264eV8.05 0.10828512294285 34.830eV6.243 0.27947452213595 34.830eV6.024 0.7502527E798490 2.264eV448 4 0.7502527E701097 20.053eV4162( 0.12864469096284 -6.777eV)04 0.80737538021056 -6.777eV)0183 0.30124773710245 -6.777e 1.013 0.10826042563023E-6.777eV67697 0.7502-4718 8159 28.6353-57165 0.1082-212205412 20.053e-60001 0.es:1697752E+01 ( 46.199eV)739 0.12943901V7.100628.859eV)0 0.8u )763E+01)763E+01545V)0 0.1360968E+01 ( 34.115eV)0 0)0 05131 ( 34.342eV)0 0.1349421E57678 36.077e420907 0.75025271536328 36.008e410806 0.43152871356559 20357e360914 0.10.9108E356559 20357e360914 0.10.9108E34077 20357e360485 0.3012477E318620 280693eV508 2 0.15676491280554 280693eV40846 0.37734481259994 280693eV4028 0.1020315E238622 80693eV3.705 0.3012477E238622 80693eV3.705 0.3012477E019495 80693eV7.742 0.3773111E019495 80693eV7.742 0.37731119713821 34.830eV6.43 0.12885989713821 34.830eV6.43 0.12885989538761 20.053eV5095 0.10203159537522 34.830eV5.95 0.12885989340397 20.053eV5-047 0.75025279121096 20.053eV40820 0.2794 469121096 20.053eV40820 0.2794 469038799 28.6353V4.59 0.10203159)2 665 34.830e24.5 0.37734488806005 34.830eV30963 0.23206678457719 20.053eV3.01 0.37731118457719 20.053eV3.01 0.37731116984469 11.411e190006 0.301247769)2989 11.411e181784 0.23206673886250 27.053eV675 0.80737533665050 11.411eV9.9 0.12885983451657 8.561eV)0393 0.27947453388163 20.053eV)0220 0.2794 463110 17 2.264eV8.46 0.23206672770497 2.264eV775 0 0.2794 46239182 2.264eV60500 0.2794 462391826 28.6353V6.500 0.2794 46E795990 2.264eV44887 0.2794 46E795990 2.264eV44887 0.2794 468495743 -6.777eV)0312 0.23206678495726 -6.777eV)0312 0.23206672031547E-6.777eV67553 0.23206672031539E-6.777eV67553 0.2320-771870707 8.561e-5.0 0.4315-2121776E7 34.830e-54926 0.es:1697752E+01 ( 46.199eV)740 0.12943901V7.18615 .859eV)0 0.8u 8713E+01)763E+01545V)0 0.1360968E+01 ( 34.115eV)0 0)0 05131 ( 34.342eV)0 0.1349421E544652 80693e420032 0.1020315E485201 11.614e44841 0.3773111E376736 280459e37.463 0.10826041369585 200693eV7026( 0.1286446E329306 2.614eV65173 0.2794745E312713 200459e357721 0.31468511291216 20357e301136 0.23206671270495 20.008eV41572 0.3773111E2067 36.077eV20838 0.2794 46E194950 80693eV20517 0.3012477E049104 2.614eV)054 0.3773448E025601 11.614eV7.90 0.3773448E006085 80693eV7.377 0.75025279766937 20.053eV60577 0.75025279561098 28.6353V65017 0.75025279541 82 28.6353V5.96 0.23206679287802 34.830eV5.27 0.23206679220333 28.6353V5.0 0.43152879047746 20.053eV4V620 0.2794 469024659 28.6353V4.558 0.97083278863745 34.830e24.12 0.43152878839713 20.053e24.054 0.27947458423598 8.6353V)092 0.75025278128477 8.6353V)011( 0.12864467262033 28.6353190761 0.27947457177789 11.411e190532 0.10203154030949 28.6353167969 0.30124773614942 11.411eV)0837 0.75025273552207 8.561eV)066 0.102031532 8248 28.6353V80866 0.27947452768876 36.561eV705 5 0.30124772759977 2.264eV77513 0.10826042681438 2.264eV772 7 0.75025272455526 28.6353 6.6 2 0.15676491 64398 2.264eV0134 0.3773111E844089 2.264eV0101 0.2794 46947E439E-6.777eV)0577 0.75025278058159E-6.777eV)0193 0.30124779241424 -633 ( eV)25 0.1082-211420692 -6.777e-87387 0.7502-471788675 28.6353-41867 0.2320-212094143 28.6353-576 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont741 742 74rillou i76notemratc! 0 pseudopotmeninalis not744p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 961 =633 ( -04 1988E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 786458 -603 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 819547E-603 ( -04 1998E+02) 89408error(afnte)= 02E3163 -133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat87 076 -603 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera14 ( /peforred - 10 stmepest Warnsi: Lagrange Multiplier tol nce too high 1.036497259438905 -00968E+01 ( +Try usnsina smaller timeera1porrrrrrrrr+Gram-Schmidt bensin /pef-14 ( /pe:: 1 s1 - err1) 8940 itera14 ( /peforred - 10 stmepest Warnsi: Lagrange Multiplier tol nce too high 7.6 9756423433701E-6.068E+01 ( +Try usnsina smaller timeera1porrrrrrrrr+Gram-Schmidt bensin /pef-14 ( /pe:: 1 s1 - err1) 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)741 0.12943901V7.271689.859eV)0 0.8u 2301E+01)763E+01545V)0 0.1360968E+01 ( 34.115eV)0 0)0 05131 ( 34.342eV)0 0.1349421E485810 280693e44843 0.95880571435904 2.614e39V073 0.2794745E378138 280693eV7050 0.95880571365498 280693eV70157 0.75025271312630 280693eV5071( 0.1286446E303477 36.008eV01413 0.10828511297420 280693eV50305 0.3012477E276791 36.008eV4.744 0.10.9108E195964 280693eV20544 0.10.9108E161952 200459e31.61( 0.1286446E052315 270757eV)0635 0.3012477E04329 220459eV)03 0.43152871026024 280693eV7.920 0.2794 469889733 28.6353V6.912 0.23206679873176 20.053eV60866 0.27947459589522 20.053e26.095 0.30124779433648 28.6353V5.673 0.10826049225170 20.053eV5-103 0.10828519017826 20.053eV4V5 0 0.2794 468876560 11.411eV4.15 0.3773111869 919 20.053eV3.67 0.23206678587045 34.830eV30367 0.750252783194109E-13 ( V2063 0.2794 467898658 28.6353V1.494 0.10826047660954 2.264eV45847 0.75025277587832 20.053e247648 0.2794 464153718 20.053eV10303 0.30124773759009 28.635316722( 0.12864463318552 11.411eV)0030 0.2794 463156839 28.6353V805 0.43152873084491 20.053eV80393 0.27947453038792 34.830e 8026( 0.128644624E8425 34.830eV6.581 0.90355162E34261 34.830eV5.80 0.37734482122277 2.264eV5.77 0.9035516E953009 28.6353V01314 0.10.9108E085881 34.830e 2.95 0.37731118748275 -6.777e )0381 0.9035-212961199 -6.777e-87806 0.1082-775240272E-6.777e-10426 0.1082-771652877 8.561e-4.498 0.2794-211955746 7.937e-5032 0.es:1697752E+01 ( 46.199eV)742 0.12943901V7.357220.859eV)0 0.8u 1E+01)763E+01545V)0 0.1360968E+01 ( 34.115eV)0 0)0 05131 ( 34.342eV)0 0.1349421E448936 280459e39V)0 0.958805714166 6 280459e380553 0.10826041350018 36.008eV6.736 0.43152871339231 2.614e364443 0.2794745E304781 34.614eV01505 0.3012477E290953 200459e35712( 0.1286446E27893 36.077eV40802 0.3773111E272698 36.008eV4.632 0.15676491216176 20357e33.094 0.10.9108E16959 270459e31.82 0.1020315105897 220459eV)0816 0.30124771030718 36.008eV)0047 0.2794 46E018344 280693eV7.711 0.2794745E00786 220459eV70426 0.10828519 41211 20.053eV7V073 0.27947459937913 20.053eV7V04 0.12885989527850 20.053eV5-927 0.75025279174688 28.6353V40966 0.27947459044946 20.053eV4V613 0.10826048647619 20.053eV3.532 0.10203158493175 34.830eV30111 0.279474583456809E-13 ( V20713 0.108260481816E7 34.830e22.263 0.23206678E04979 28.6353V)005 0.80737538073637 20.053eV17973 0.1082604780 882 28.6353V17240 0.27947454179412 20.053eV103 0.12885983842955 11.411e167457 0.75025273499678 28.6353V)052 0.12885983496867 8.561eV)0516 0.30124773052661 20.053eV80307 0.75025272790336 2.264eV77593 0.2794745232302 27.264eV60321 0.90355162E11474 34.830eV5.746 0.37734482082578 2.264eV0166 0.9035516E798455 28.6353V418 4 0.7502527E270562 20.053e 37457 0.75025271027 59 28.6353 20797 0.7502-476294575E-6.777e-10713 0.1082-878926021 -6.777e-2142 0.1160-77E465035 28.6353-3.987 0.2794-471763739 28.6353-40799 0.es:1697752E+01 ( 46.199eV)743 0.12943901V7.442750.859eV)0 0.8u 4551E+01)763E+01545V)0 0.1360968E+01 ( 34.115eV)0 0)0 05131 ( 34.342eV)0 0.1349421E43968 36.077e397176 0.95880571439688 36.008eV97176 0.95880571315904 2.614e35.80 0.3773448E301938 280693eV5V)0 0.95880571301938 280693eV5V)0 0.95880571275963 200459e347721 0.3146851127 961 36.008eV4.612 0.1567649124588 20357e336903 0.15676491245886 20357e336903 0.15676491206360 80693eV20827 0.750252710564 36.077eV)074 0.3773448E035811 11.614eV80186 0.30124771033872 11.614eV80133 0.75025271033872 11.614eV80133 0.750252797 3151 34.830eV60567 0.75025279587714 34.830eV6.0 0 0.75025279587714 34.830eV6.0 0 0.75025279206050 20.053eV5-05 0.95880578 19654 2.264eV4V48( 0.12864468609491 34.830eV3040 0.95880578609490 34.830eV3040 0.95880578468942 11.411eV3.04 0.37731118168963 28.6353V)022( 0.12864468115870 28.6353V)0085 0.12864468115869 28.6353V)0085 0.12864467884877 8.561eV17456 0.30124774079398 2.264e1101 1 0.27947453844842 11.411e167462 0.30124773844842 11.411e167462 0.30124773735450 27.053eV6716 0.903551627876E7 34.830eV77586 0.30124772541319 28.6353 6.91 0.37731112541318 28.6353 6.91 0.37731112310530 2.264eV6.287 0.2794 46E772975 28.6353V4182 0.3773111E500562 20.053e 40083 0.3773111E500561 20.053e 40083 0.3773111E240342 20.053e 37375 0.1082-219463627E-6.777e-275 0.8073-771227806 20.053e-3.341 0.7502-471227806 20.053e-3.341 0.7502-471525745 28.6353-41136 0.es:1697752E+01 ( 46.199eV)744 0.12943901V7.528281.859eV)0 0.8u 9388E+01)763E+01545V)0 0.1360968E+01 ( 34.115eV)0 0)0 05131 ( 34.342eV)0 0.1349421E43968 36.077e397176 0.9588057142231 20357e3)0704 0.23206671315904 2.614e35.80 0.3773448E301938 280693eV5V)0 0.95880571301938 280693eV5V)0 0.95880571275963 200459e347721 0.3146851127 962 280693eV40612 0.15676491245886 20357e336903 0.15676491245886 20357e336903 0.15676491206360 80693eV20827 0.750252710564 36.077eV)074 0.3773448E035811 11.614eV80186 0.30124771033872 11.614eV80133 0.75025271033872 11.614eV80133 0.750252797 3151 34.830eV60567 0.75025279587714 34.830eV6.0 0 0.75025279587714 34.830eV6.0 0 0.75025279206049 28.6353V5-05 0.95880578 19653 20.053e24.48( 0.12864468609491 34.830eV3040 0.95880578609490 34.830eV3040 0.95880578468941 34.830eV3004 0.37731118168963 28.6353V)022( 0.12864468115869 28.6353V)0085 0.12864468115869 28.6353V)0085 0.12864467884877 8.561eV17456 0.30124774079398 2.264e1101 1 0.27947453844842 11.411e167462 0.30124773844842 11.411e167462 0.30124773735450 27.053eV6716 0.903551627876E7 34.830eV77586 0.30124772541318 28.6353 6.91 0.37731112541318 28.6353 6.91 0.37731112310530 2.264eV6.287 0.2794 46E772974 34.830eV4182 0.3773111E500562 20.053e 40083 0.3773111E500561 20.053e 40083 0.3773111E240342 20.053e 37375 0.1082-219463630E-6.777e-275 0.8073-771227806 20.053e-3.341 0.7502-471227806 20.053e-3.341 0.7502-471525745 28.6353-41136 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont74 746 74ectmoesd80notemratc! 0 pseudopotmeninalis not748p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 05906 -633 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 108415 -633 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 1064 3 -633 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat1064 =633 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)745 0.12943901V7.613812.859eV)0 0.8u 1731E+01)763E+01545V)0 0.1360968E+01 ( 34.115eV)0 0)0 05131 ( 34.342eV)0 0.1349421E465388 36.008eV97876 0.9588057144893 20357e39.40 0.95880571350013 2.614eV60736 0.43152871339236 2.614eV65443 0.2794745E304781 34.614eV01505 0.3012477E290953 200459e35712( 0.1286446E27893 36.077eV40802 0.3773111E272698 36.008eV4.632 0.15676491216176 20357e33.094 0.10.9108E16959 270459e31.82 0.1020315105897 220459eV)0816 0.30124771030718 36.008eV)0047 0.2794 46E018345 80693eV7.711 0.2794745E00786 220459eV70426 0.10828519 41215 34.830eV7V073 0.27947459937910 34.830eV7V04 0.12885989527850 20.053eV5-927 0.75025279174612 20.053e240966 0.27947459044945 34.830e24.613 0.10826048647620 34.830eV30532 0.10203158493175 34.830eV30111 0.27947458345678 8.6353V)0713 0.108260481816E4 28.6353V)0263 0.23206678E04978 8.6353V)005 0.80737538073636 28.63532)0973 0.1082604780 878 28.6353V1.240 0.27947454179412 20.053eV103 0.12885983842954 28.6353167457 0.75025273499677 8.561eV)052 0.12885983496867 8.561eV)0516 0.30124773052665 11.411eV80307 0.75025272790339 27.264eV77593 0.27947452323020 2.264eV6.321 0.90355162E11476 20.053eV5.746 0.37734482082573 20.053eV5.66 0.9035516E798451 20.053e 408 4 0.7502527E270562 20.053e 37457 0.75025271027 56 20.053eV20797 0.7502-476294591E-6.777e-10713 0.1082-878926036 -6.777e-2142 0.1160-77E465037 7.937e-30987 0.2794-471763741 34.830e-40799 0.es:1697752E+01 ( 46.199eV)746 0.12943901V7.699342.859eV)0 0.8u 5756E+01)763E+01545V)0 0.1360968E+01 ( 34.115eV)0 0)0 05131 ( 34.342eV)0 0.1349421E502215 270757e415878 0.95880571435905 20.077eV9V073 0.2794745E37813 36.077eV7050 0.95880571365497 36.077eV70157 0.75025271312630 280693eV5071( 0.1286446E303477 36.008eV01413 0.10828511297419 20357e301305 0.3012477E276791 36.008eV4.744 0.10.9108E195964 280693eV20544 0.10.9108E161952 200459e31.61( 0.1286446E052314 2.614eV)0635 0.3012477E04329 220459eV)03 0.43152871026024 280693eV7.920 0.2794 469889733 28.6353V6.912 0.23206679873177 20.053eV60866 0.27947459589523 28.6353V6.095 0.30124779433648 28.6353V5.673 0.10826049225170 20.053eV5-103 0.10828519017826 20.053eV4V5 0 0.2794 468876560 11.411eV4.15 0.3773111869 920 34.830eV3067 0.23206678587046 28.6353238367 0.750252783194109E-13 ( V2063 0.2794 467898659 28.6353V1.494 0.10826047660954 2.264eV45847 0.75025277587833 2.264eV45648 0.2794 464153718 20.053eV10303 0.30124773759010 27.053eV6722( 0.12864463318553 20.053eV9.030 0.2794 463156839 28.6353V805 0.43152873084491 20.053eV80393 0.27947453038792 34.830e 8026( 0.128644624E8424 28.6353V60581 0.90355162E34260 11.411eV5480 0.37734482122277 2.264eV5.77 0.9035516E953009 28.6353V01314 0.10.9108E085882 34.830e 2.95 0.37731118748282 -6.777e )0381 0.9035-212961199 -6.777e-87806 0.1082-775240273E-6.777e-10426 0.1082-771652877 8.561e-4.498 0.2794-211955745 28.6353-5032 0.es:1697752E+01 ( 46.199eV)747 0.12943901V7.784873.859eV)0 0.8u ( 38.0)763E+01545V)0 0.1360968E+01 ( 34.115eV.1356247)0 05131 ( 34.342eV)0 0.1349421E525560 80693e41.513 0.1082604E485200 280693e44841 0.3773111E376735 200693eV70463 0.10826041369585 200693eV7026( 0.1286446E329306 2.614eV65173 0.2794745E312713 200459e357721 0.31468511291216 20357e301136 0.23206671270495 20.008eV41572 0.3773111E2067 36.077eV20838 0.2794 46E194950 80693eV20517 0.3012477E049104 2.614eV)054 0.3773448E025601 11.614eV7.90 0.3773448E006085 80693eV7.377 0.75025279766937 20.053eV60577 0.75025279561098 28.6353V65017 0.75025279541 82 28.6353V5.96 0.23206679287801 20.053eV5027 0.23206679220333 28.6353V5.0 0.43152879047745 34.830e24.620 0.2794 469024659 28.6353V4.558 0.97083278863745 34.830e24.12 0.43152878839713 20.053e24.054 0.27947458423598 8.6353V)092 0.75025278128477 8.6353V)011( 0.12864467262034 28.6353190761 0.27947457177790 34.830e190532 0.10203154030949 28.6353167969 0.30124773614942 11.411eV)0837 0.75025273552208 28.6353V)066 0.102031532 8248 28.6353V80866 0.27947452768876 36.561eV705 5 0.30124772759977 2.264eV77513 0.10826042681439 27.264eV772 7 0.75025272455526 28.6353 6.6 2 0.15676491 64397 2.264eV5.34 0.3773111E844089 2.264eV0101 0.2794 46947E451 -6.777eV)0577 0.75025278058169E-6.777eV)0193 0.30124779241385 -633 ( eV)25 0.1082-211420694 -6.777e-87387 0.7502-471788675 28.6353-41867 0.2320-212094143 28.6353-576 0.es:1697752E+01 ( 46.199eV)748 0.12943901V7.870404.859eV)0 0.8u ( 38 )763E+01545V)0 0.1360968E+01 ( 34.115eV8551E+01)0 05131 ( 34.342eV)0 0.1349421E576773 200459e420907 0.75025271576772 200459e420906 0.43152871356560 80693eV60914 0.10.9108E356559 20357e360914 0.10.9108E340778 36.008eV6.485 0.3012477E318620 280693eV508 2 0.15676491280554 280693eV40846 0.37734481259995 20.008eV4128 0.1020315E238622 80693eV3.705 0.3012477E238622 80693eV3.705 0.3012477E019495 80693eV7.742 0.3773111E019495 80693eV7.742 0.37731119713821 34.830eV6.43 0.12885989713821 34.830eV6.43 0.12885989538762 34.830eV5.95 0.10203159537521 20.053eV5095 0.12885989340397 20.053eV5-047 0.75025279121096 20.053eV40820 0.2794 469121096 20.053eV40820 0.2794 469038799 28.6353V4.59 0.10203159)2 664 2.264eV4V5 0.37734488806005 34.830eV30963 0.23206678457719 20.053eV3.01 0.37731118457719 20.053eV3.01 0.37731116984469 11.411e190006 0.301247769)2990 34.830e181784 0.23206673886249 28.63531675 0.80737533665051 20.053eV)09 0.12885983451656 20.053eV)0393 0.27947453388164 20.053eV)0220 0.2794 463110 17 2.264eV8.46 0.23206672770497 2.264eV775 0 0.2794 462391828 28.6353 6.500 0.2794 462391826 28.6353V6.500 0.2794 46E795989 2.264eV44887 0.2794 46E7959 8 28.6353V44887 0.2794 468495749E-6.777eV)0312 0.23206678495737E-6.777eV)0312 0.23206672031542 -6.777e 67553 0.23206672031535 -6.777e 67553 0.2320-771870707 8.561e-5.0 0.4315-2121776E7 34.830e-54926 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont74 750 751 752p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 8861 =633 ( -04 1988E+02) 89408error(afnte)= 02E3163 -133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 201233 -633 ( -04 1988E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 196413 -633 ( -04 1988E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat200735 -633 ( -04 1988E+02) 89408error(afnte)= 02E3163 -133 ( -0420000E+02) 8940 itera14 ( /peforred - 10 stmepest Warnsi: Lagrange Multiplier tol nce too high 5.442399541120474 -60s4 +Try usnsina smaller timeera1porrrrrrrrr+Gram-Schmidt bensin /pef-14 ( /pe:: 1 s1 - err1) 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)749 0.12943901V81729976.859eV)0 0.8u )0 08713E+01545V)0 0.1360968E+01 ( 34.115eV)0 0)0 05131 ( 34.342eV)0 0.1349421E536384 280693e410807 0.75025271526157 280693e41052( 0.12864461368823 20.008eV7024 0.3773448E358515 200693eV60967 0.75025271332233 2.614eV60252 0.37731111315036 20357e301784 0.23206671285731 2.614eV4.987 0.2794 46E264524 280693eV40413 0.43152871220220 280693eV3.204 0.23206671204266 20357e32V.13 0.1082851105)26 220459eV)057( 0.1286446E008865 80693eV7.453 0.1082604100535 270757eV7.357 0.75025279640148 28.6353V65232 0.75025279602160 11.411eV6.12( 0.1286446947E040 20.053eV5-772 0.27947459401467 20.053eV5-583 0.30124779289024 28.6353V5.277 0.75025279E01952 20.053e2407 0.37734488938103 28.6353V4032 0.75025278840229 28.6353V4.05 0.1020315878 454 28.6353V3091 0.30120578617459 20.053eV3.449 0. -7278119864 28.6353V)0095 0.30124777208509 28.6353190616 0.43152877135991 28.635319041 0.30120574064152 20.053eV10059 0.30124773643063 20.053eV9.913 0.10826043330482 11.411eV)0063 0.27947453058131 20.053eV8032 0.75025273033694 20.053eV80255 0.3012477271492 27.264eV77388 0.3012477261178 27.264eV7732 0.37731112607407 2.264eV77095 0.301247717828809E-13 ( V40852 0.37731111615215 28.6353V413 5 0.3012477E142458 2.264eV34100 0.2794 469652133 -6.777eV)0626 0.10828515417551 -62777eV67147 0.7502-47104 266 -6.777e-87386 0.1082-771815957 8.561e-4.942 0.3773-212121950 20.053e-5.774 0.es:1697752E+01 ( 46.199eV)750 0.12943901V818E5507.859eV)0 0.8u )763E+018713E+01545V)0 0.1360968E+01 ( 34.115eV)0 0)0 05131 ( 34.342eV)0 0.1349421E525560 80693e41.513 0.1082604E485200 280693e44841 0.3773111E376735 200693eV70463 0.10826041369585 200693eV7026( 0.1286446E32930 20357e360173 0.2794745E312713 200459e357721 0.31468511291216 20357e301136 0.23206671270495 20.008eV41572 0.3773111E2067 36.077eV20838 0.2794 46E194950 80693eV20517 0.3012477E049104 2.614eV)054 0.3773448E025601 11.614eV7.90 0.3773448E006085 80693eV7.377 0.75025279766939 28.6353V6.577 0.75025279561097 20.053eV60017 0.75025279541 72 28.6353V5.96 0.23206679287802 34.830eV5.27 0.23206679220334 28.6353V5.0 0.43152879047758 28.6353V4.620 0.2794 469024661 34.830eV4V558 0.97083278863745 34.830e24.12 0.43152878839715 34.830e24.054 0.27947458423599 28.6353V)092 0.75025278128477 8.6353V)011( 0.12864467262034 28.6353190761 0.27947457177790 34.830e190532 0.10203154030950 27.053eV67969 0.30124773614941 20.053eV)0837 0.75025273552207 8.561eV)066 0.102031532 8248 28.6353V80866 0.27947452768876 36.561eV705 5 0.30124772759978 2.264eV77513 0.10826042681438 2.264eV772 7 0.7502527245552 2.264eV606 2 0.15676491 64398 2.264eV0134 0.3773111E844089 2.264eV0101 0.2794 46947E455 -6.777eV)0577 0.75025278058147E-6.777eV)0193 0.30124779250485 -633 ( eV)25 0.1082-211420696 -6.777e-87387 0.7502-471788675 28.6353-41867 0.2320-212094143 28.6353-576 0.es:1697752E+01 ( 46.199eV)751 0.12943901V81901037.859eV)0 0.8u 8713E+018713E+01545V)0 0.1360968E+01 ( 34.115eV)0 0)0 05131 ( 34.342eV)0 0.1349421E520895 2.614e41.38 0.1020315E520895 2.614e41.38 0.1020315E388894 280693eV7.7 4 0.7502527E388894 280693eV7.7 4 0.7502527E322460 280693eV5098 0.1020315E306598 280693eV5V55 0.3773111E302 94 2.614e35.437 0.2794 46E284788 36.008eV4.961 0.27947451V8369 20357e32.213 0.10826041V8369 20357e32.213 0.10826041043499 2.614eV)03 5 0.3012477E043499 2.614eV)03 5 0.3012477E0)7694 280693eV7.462 0.3012477E0)7694 280693eV7.462 0.30124779797858 28.6353V65662 0.30124779350710 20.053eV5-44 0.37731119287407 2.264eV5.273 0.30124779267836 28.635325021( 0.12864468916803 28.6353V4026 0.23206678916802 28.6353V4026 0.23206678837146 20.053eV4V047 0.2794 468829715 34.830e24.027 0.75025278E500E7 34.830e22.177 0.75025278E500E6 34.830e22.177 0.75025277426477 20.053eV57200 0.2794 467321221 28.635319092 0.75025273990270 27.053eV6785 0.23206673746701 34.830eV671 5 0.30124773554999 28.6353V)067 0.23206673490760 11.411eV9.490 0.2794 462911297 2.264eV7792 0.75025272911296 2.264eV7792 0.75025272387951 20.053eV6.498 0.2794 452217616 28.6353 6.034 0.10826042217616 28.6353 6.034 0.10826042089321 28.6353V5.685 0.30124776671997 -6.777e 1.816 0.30124776671982 -6.777e 1.816 0.3012-471737313 -6.777e-87473 0.3012-471737321 -6.777e-87473 0.3012-471707218 28.6353-41646 0.3012-47201103 22.6353-57472 0.es:1697752E+01 ( 46.199eV)752 0.12943901V8198656 .859eV)0 0.8u 2301E+018713E+01545V)0 0.1360968E+01 ( 34.115eV)0 0)0 05131 ( 34.342eV)0 0.1349421E499940 280693e448816 0.30124771446541 2.614eV90363 0.27947451398430 270757e38.054 0.2794745E38869 270459e37.78( 0.1286446E32552 20357e360013 0.10828511302148 280693eV5V434 0.23206671298011 34.614eV01321 0.31468511294435 200693eV50224 0.10.9108E1956 36.077eV20536 0.2320667117749 20357e32.042 0.3773111E052847 8.614eV)0653 0.10826041044033 2.614eV)0413 0.4315287101V830 270757eV705 4 0.10.9108E0E0281 11.614eV7.491 0.2794745E003306 2.614eV7.302 0.30124779765653 28.6353V6.57 0.23206679272961 20.053eV5023 0.12885988 41170 20.053eV41352 0.37731118918320 20.053eV412 0.37734488869425 34.830eV3099( 0.12864468662397 20.053eV31572 0.37731118592840 20.053eV37382 0.23206678167624 28.6353V)022 0.37731117 44143 28.635321.617 0.75025277700E91 34.830eV0095 0.12885987589693 2.264eV4565 0.12885984)76565 11.411e1101 4 0.10.91083724149 28.63531671 4 0.10.9108365 914 20.053eV)0943 0.10826043379061 20.053eV)01 5 0.30124773238761 20.053eV80813 0.10826043192440 20.053eV80687 0.2794 46252974 2.264eV6088 0.23206672416090 2.264eV675 0.80737532009585 20.6353V5.4 0.37734481720326 28.6353V41681 0.90355167023814 -6.777e 1.911 0.2794745547E216 -6.777e 1.48( 0.1286-873228816 -6.777e-8787( 0.1286-874851641E-6.777e-1032 0.4315-211 72583 20.053e-4127( 0.1286-871873523 28.6353-5.0 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont75rillou i76notemratc! 0 pseudopotmeninalis not754illou i76notemratc! 0 pseudopotmeninalis not75 756p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 873851 -603 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 886715 -603 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 929850 -603 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat100531 =633 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)753 0.12943901V9V072009.859eV)0 0.8u 1E+018713E+01545V)0 0.1360968E+01 ( 34.115eV)0 0)0 05131 ( 34.342eV)0 0.1349421E464963 200459e394864 0.30124771457E25 20.077eV9V65 0.95880571382865 80693e37.633 0.10828511369131 2.614eV74256 0.10828511332340 280693eV6025 0.3773111E30497 220459eV5V513 0.43152871287504 2.614e35.035 0.3012477E27900 20357e340804 0.2320667122521 20357e33.343 0.10826041V96561 36.008eV20563 0.43152871072925 20.077e2)01 6 0.30124771049651 11.614eV80563 0.27947451042459 2.614eV)0367 0.7502527102164 270757eV7.80 0.95880579734385 20.6353V6.48( 0.12864469710353 28.6353V6.423 0.30124779263613 28.6353V5.20 0.37734488951987 20.053eV4.36 0.43152878817693 2.264eV3099 0.23206678545)2 2.264eV30252 0.37731118524305 34.830eV301 6 0.30124778366550 20.053eV2.767 0.75025278E54613 28.6353V)019 0.43152878049005 34.830eV16903 0.15676497963078 28.6353V1.669 0.30124777863385 20.6353V10398 0.2794 464147743 28.635311.287 0.2794 463841660 27.053eV67454 0.2794745355)447 8.561eV)0661 0.27947453545380 11.411eV9.648 0.2794 463451468 28.6353V)03 2 0.30124773198868 28.6353V80705 0.30124772772287 2.264eV77544 0.10.91082600257 2.264eV77076 0.958805716553609E-13 ( V40504 0.23206671374129 28.6353 3.7 0 0.2794 468486313 -6.777eV)0300 0.2794 466202644 -6.777e 1.688 0.2794-215888835E-6.777e-10602 0.3773-218288817 -6.777e-21256 0.1082-57138693 22.6353-3.774 0.1082-571682870 20.053e-4057( 0.es:1697752E+01 ( 46.199eV)754 0.12943901V9V157629.859eV)0 0.8u 4551E+018713E+01545V)0 0.1360968E+01 ( 34.115eV)0 0)0 05131 ( 34.342eV)0 0.1349421E438083 200459e394133 0.75025271423263 200459e381729 0.23206671351V96 280693eV607 0.377344813356 3 2.614eV60346 0.377344813356 3 2.614eV60346 0.3773448130960 220459eV5V636 0.2320667127778 270357e340.13 0.1082851125 7 220459eV4.171 0.1082851125 7 220459eV4.171 0.10828511227450 280693eV3.40 0.95880571076999 2.614eV90307 0.7502527 05957E 2.614eV)0833 0.75025271059014 2.614eV)0817 0.7502527 059014 2.614eV)0817 0.75025279386370 20.053eV5-542 0.37731119272574 20.053eV50231 0.37731119272573 20.053eV50231 0.37731118923179 28.6353V4.281 0.90355168828620 20.053eV41024 0.75025278477967 20.053eV31013 0.10828518477967 20.053eV31013 0.10828518372199 28.6353V)0782 0.232066781 4117 28.6353V)0300 0.43152878138940 20.053eV2.147 0.2794 468138938 20.053eV2.147 0.2794 46793 9 8 28.6353V10598 0.2794 464074368 20.053eV10087 0.2794 463863219 28.6353167512 0.23206673863219 28.6353167512 0.232066737 690 27.053eV6725 0.37731113224916 28.6353 81776 0.95880572997370 20.053e 81156 0.95880572997369 2.264eV8.156 0.95880572793935 28.6353 7.603 0.15676491337 50 11.411eV3.643 0.43152871065677 2.264eV20900 0.43152871065677 2.264eV20900 0.43152878081294E-6.777eV)019( 0.1286-878820629 -6.777e-2140 0.4315-211154118 28.6353-37104 0.4315-211154118 28.6353-37104 0.4315-21144161 22.6353-3.923 0.es:1697752E+01 ( 46.199eV)755 0.12943901V9V243160.859eV)0 0.8u 9388E+018713E+01545V)0 0.1360968E+01 ( 34.115eV)0 0)0 05131 ( 34.342eV)0 0.1349421E438084 2.614e39V133 0.75025271423263 200459e381729 0.23206671351V96 280693eV607 0.377344813356 3 2.614eV60346 0.377344813356 3 2.614eV60346 0.3773448130960 220459eV5V636 0.2320667127778 270357e340.13 0.1082851125 7 220459eV4.171 0.1082851125 7 220459eV4.171 0.10828511227450 280693eV3.40 0.95880571076999 2.614eV90307 0.7502527 05957E 2.614eV)0833 0.75025271059014 2.614eV)0817 0.7502527 059014 2.614eV)0817 0.75025279386372 34.830eV5.542 0.37731119272573 20.053eV50231 0.37731119272571 20.053eV50231 0.37731118923179 28.6353V4.281 0.90355168828619 28.6353V4.024 0.7502527847796 2.264eV30013 0.10828518477966 2.264eV30013 0.10828518372201 20.053eV)0782 0.232066781 4114 28.6353V)0300 0.43152878138942E20.053eV2.147 0.2794 468138938 20.053eV2.147 0.2794 46793 9 8 28.6353V10598 0.2794 464074367 20.053eV10087 0.2794 463863219 28.6353167512 0.23206673863218 28.6353167512 0.232066737 690 27.053eV6725 0.37731113224918 28.6353V80776 0.95880572997369 2.264eV8.156 0.95880572997366 2.264eV8.156 0.95880572793935 28.6353 7.603 0.15676491337 47 8.561eV3.643 0.43152871065679 28.6353 20900 0.43152871065675 28.6353 20900 0.4315287808130 -6.777eV)019( 0.1286-878820643 -6.777e-2140 0.4315-211154115 28.6353-3.104 0.4315-211154118 28.6353-37104 0.4315-211441614E22.6353-3.923 0.es:1697752E+01 ( 46.199eV)756 0.12943901V9V328691.859eV)0 0.8u 1731E+018713E+01545V)0 0.1360968E+01 ( 34.115eV)0 0)0 05131 ( 34.342eV)0 0.1349421E619894 280693e440080 0.43152871464964 2.614e39V864 0.30124771422724 280693eV8071 0.3773111E369131 2.614eV74256 0.10828511332340 280693eV6025 0.3773111E30497 220459eV5V513 0.43152871287503 200459e357035 0.3012477E27900 20357e340804 0.2320667122521 20357e33.343 0.10826041V96561 36.008eV20563 0.43152871072925 20.077e2)01 6 0.30124771049652 11.614eV80563 0.27947451042459 2.614eV)0367 0.7502527102164 270757eV7.80 0.95880579734384 34.830eV6.48( 0.12864469710350 11.411eV6.423 0.30124779263615 20.6353V5.20 0.37734488951912 20.053e24036 0.43152878817709 20.053eV3.99 0.23206678545)15 34.830eV30252 0.37731118524303 2.264eV301 6 0.30124778366547 28.6353V)0767 0.75025278E54613 28.6353V)019 0.43152878048994 20.053eV16903 0.15676497963115 28.6353V1.669 0.30124777863346 20.053eV10397 0.75025274147742 20.053eV10287 0.2794 463841659 28.6353167454 0.2794745355)447 8.561eV)0661 0.27947453545380 11.411eV9.648 0.2794 463451468 28.6353V)03 2 0.30124773198868 28.6353V80705 0.30124772772285 28.6353 7.544 0.10.91082600256 2.264eV77076 0.95880571655358 2.264eV40504 0.23206671374127 8.561eV3.7 0 0.2794 468486315 -6.777eV)0300 0.2794 466202639E-6.777eV1.688 0.2794-215888853E-6.777e-10602 0.3773-218288832 -6.777e-21256 0.1082-571386937 7.937e-30774 0.1082-571682872 20.053e-4057( 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont75ectmoesd80notemratc! 0 pseudopotmeninalis not758ctmoesd80notemratc! 0 pseudopotmeninalis not75 760p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 093 5 -633 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 1024E8 -633 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 100978 -633 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat18353 =633 ( -04 1988E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) 8940 itera14 ( /peforred - 10 stmepest Warnsi: Lagrange Multiplier tol nce too high 1.85253564 35470 -60668E+01 ( +Try usnsina smaller timeera1porrrrrrrrr+Gram-Schmidt bensin /pef-14 ( /pe:: 1 s1 - err1) 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)757 0.12943901V9V414221.859eV)0 0.8u 5756E+018713E+01545V)0 0.1360968E+01 ( 34.115eV)0 0)0 05131 ( 34.342eV)0 0.1349421E499940 280693e448816 0.30124771446541 2.614eV90363 0.2794745139842 36.077eV8.054 0.2794745E388691 2.614eV7478( 0.1286446E32552 20357e360013 0.10828511302148 280693eV5V434 0.23206671298011 34.614eV01321 0.31468511294435 200693eV50224 0.10.9108E1956 36.077eV20536 0.2320667117749 20357e32.042 0.3773111E052847 8.614eV)0653 0.10826041044033 2.614eV)0413 0.4315287101V830 270757eV705 4 0.10.9108E0E0281 11.614eV7.491 0.2794745E003306 2.614eV7.302 0.30124779765652 20.053e26.57 0.23206679272961 20.053eV5023 0.12885988 41170 20.053eV41352 0.37731118918321 34.830eV4V2 0.37734488869425 34.830eV3099( 0.12864468662397 20.053eV31572 0.37731118592840 20.053eV37382 0.23206678167623 28.6353V)022 0.37731117 44143 28.635321.617 0.75025277700E91 34.830eV0095 0.12885987589694 2.264eV4565 0.12885984)76564 28.63531101 4 0.10.91083724149 28.63531671 4 0.10.9108365 915 28.6353 )0943 0.10826043379061 20.053eV)01 5 0.30124773238762 34.830e 80813 0.10826043192441 20.053eV80687 0.2794 462529745 34.830eV6.88 0.23206672416089 2.264eV675 0.80737532009585 20.6353V5.4 0.37734481720325 28.6353V41681 0.90355167023825 -6.777e 1.911 0.2794745547E226 -6.777e 1.48( 0.1286-873228818 -6.777e-8787( 0.1286-874851645E-6.777e-1032 0.4315-211 72583 20.053e-4127( 0.1286-871873523 28.6353-5.0 0.es:1697752E+01 ( 46.199eV)758 0.12943901V9V499752 9eV)V)0 0.8u ( 38.08713E+01545V)0 0.1360968E+01 ( 34.115eV.1356247)0 05131 ( 34.342eV)0 0.1349421E536923 20.008e41082 0.7502527E520896 20.008e41038 0.1020315E388894 280693eV7.7 4 0.7502527E388894 280693eV7.7 4 0.7502527E322460 280693eV5098 0.1020315E306598 280693eV5V55 0.3773111E302 94 2.614e35.437 0.2794 46E284788 36.008eV4.961 0.27947451V8369 20357e32.213 0.10826041V8369 20357e32.213 0.10826041043499 2.614eV)03 5 0.3012477E043499 2.614eV)03 5 0.3012477E0)7694 280693eV7.462 0.3012477E0)7694 280693eV7.462 0.30124779797858 28.6353V65662 0.30124779350711 20.053eV5044 0.37731119287406 28.6353250273 0.30124779267837 2.264eV5.21( 0.12864468916803 28.6353V4026 0.23206678916803 28.6353V4026 0.23206678837147 20.053eV4.047 0.2794 468829714 2.264eV4V027 0.75025278E500E7 34.830e22.177 0.75025278E500E6 34.830e22.177 0.75025277426477 20.053eV57200 0.2794 467321221 28.635319092 0.75025273990269 28.635316785 0.23206673746702 11.411e1671 5 0.30124773554998 28.6353V)067 0.23206673490761 20.053eV)0490 0.2794 462911297 2.264eV7792 0.75025272911296 2.264eV7792 0.75025272387951 20.053eV6.498 0.2794 452217615 34.830eV6.034 0.10826042217615 34.830eV6.034 0.10826042089320 11.411eV54685 0.30124776672009 -6.777e 1.816 0.30124776671996 -6.777e 1.816 0.3012-471737318 -6.777e-87473 0.3012-471737324 -6.777e-87473 0.3012-471707217 8.561e-4.646 0.3012-47201103 22.6353-57472 0.es:1697752E+01 ( 46.199eV)759 0.12943901V9V585283.859eV)0 0.8u ( 38 8713E+01545V)0 0.1360968E+01 ( 34.115eV8551E+01)0 05131 ( 34.342eV)0 0.1349421E539E25 20.077e4108 2 0.15676491485200 280693e44841 0.3773111E37673 220459eV70463 0.10826041369585 200693eV7026( 0.1286446E329306 2.614eV65173 0.2794745E312713 200459e357721 0.31468511291216 20357e301136 0.23206671270495 20.008eV41572 0.3773111E2067 36.077eV20838 0.2794 46E194950 80693eV20516 0.30124771049104 2.614eV)054 0.3773448E025601 11.614eV7.90 0.3773448E006085 80693eV7.377 0.75025279766941 34.830eV6.577 0.75025279561095 20.6353V6.017 0.75025279541 80 20.053eV5-96 0.23206679287796 28.635325027 0.23206679220331 20.053eV500 0.43152879047753 28.6353V40620 0.2794 469024609 28.6353V4.557 0.2794 468863746 20.053eV4V12 0.43152878839764 2.264eV4V054 0.27947458423598 8.6353V)092 0.75025278128483 28.6353V)011( 0.12864467262035 11.411e190761 0.27947457177791 28.6353190532 0.10203154030951 34.830eV67969 0.30124773614942 11.411eV)0837 0.75025273552209 28.6353V)066 0.102031532 8249 2.264eV8.866 0.27947452768876 36.561eV705 5 0.30124772759976 36.561eV70513 0.10826042681435 28.6353 7.2 7 0.75025272455529 2.264eV676 2 0.15676491 64394 34.830eV5.34 0.3773111E844085 20.6353V5.01 0.2794 46947E539E-6.777eV)0577 0.75025278058164E-6.777eV)0193 0.3012477925.136 -633 ( eV)25 0.1082-211420677E-6.777e-87387 0.7502-471788673 20.053e-41867 0.2320-212094142 20.053e-576 0.es:1697752E+01 ( 46.199eV)760 0.12943901V57444855.859eV)0 0.8u )0 02301E+01545V)0 0.1360968E+01 ( 34.115eV)0 0)0 05131 ( 34.342eV)0 0.1349421E502664 2.614e4488 0.4315287143191 36.077eV8.96 0.3773111E367753 280693eV7021( 0.1286446E354254 2.614e36.85 0.95880571311332 20357e301683 0.3773111E305492 20357e30152 0.3773111E292979 280357e301184 0.232066712 690 27.008eV41523 0.30124771199234 280693eV20633 0.7502527115973 220459eV1V558 0.97083271058430 270757eV)0802 0.3773111E040535 2.614eV)031 0.3773111E)25193 2.614eV788 7 0.75025279770360 11.411eV6.587 0.75025279761496 11.411eV6.563 0.108260496 0832 20.053e26.261 0.2794745937 725 20.053eV50513 0.10826049363345 20.053eV5047( 0.12864469104765 11.411e240776 0.958805788 6635 11.411e240073 0.27947458752284 34.830eV3.816 0.301247785 2040 20.053eV3735 0.12885988371E91 34.830eV2V.19 0.30124777882 47 8.561eV17453 0.10826047656137 20.053eV57834 0.10826047604299 28.6353V7769 0.12885984175638 20.053eV10363 0.279474537 619 28.635316725 0.23206673E30395 20.6353V8051 0.2794 463051477 20.053eV8030 0.23206673044306 2.264eV8.28 0.2320667277959 27.561eV7056 0.23206672712849 27.264eV77382 0.23206672400E24 28.6353V60531 0.3773111185 060 11.411eV5405 0.102031516 0909 28.6353V4.492 0.37731111355538 2.264eV3168( 0.1286446EE38846 20.053e 3.09( 0.1286-872974595 -6.777e-8780( 0.1286-875401761E-6.777e-1047 0.4315-211679794 34.830e-40574 0.4315-211983274 34.830e-503 7 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont761 762 76rillou i76notemratc! 0 pseudopotmeninalis not764p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 95627E-633 ( -04 1988E+02) 89408error(afnte)= 02E3163 -133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 189822E-633 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 184092E-633 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat836432 -603 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera14 ( /peforred - 10 stmepest Warnsi: Lagrange Multiplier tol nce too high 2.0670147E3936044 -60968E+01 ( +Try usnsina smaller timeera1porrrrrrrrr+Gram-Schmidt bensin /pef-14 ( /pe:: 1 s1 - err1) 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)761 0.12943901V57530386.859eV)0 0.8u )763E+012301E+01545V)0 0.1360968E+01 ( 34.115eV)0 0)0 05131 ( 34.342eV)0 0.1349421E502215 270757e415878 0.95880571475164 2.614e448142 0.3773111E37813 36.077eV7050 0.95880571365498 36.077eV70157 0.75025271312630 280693eV5071( 0.1286446E303477 36.008eV01413 0.10828511297419 20357e301305 0.3012477E276791 36.008eV4.744 0.10.9108E195964 280693eV20544 0.10.9108E161952 200459e31.61( 0.1286446E052314 2.614eV)0635 0.3012477E04329 220459eV)03 0.43152871026024 280693eV7.920 0.2794 469889733 28.6353V6.912 0.23206679873176 11.411eV6.866 0.27947459589522 20.053e26.095 0.30124779433648 28.6353V5.673 0.10826049225171 20.053eV50103 0.10828519017825 11.411e2405 0 0.2794 468876559 28.6353V4.15 0.3773111869 919 20.053eV3.67 0.23206678587046 28.6353238367 0.75025278319399 28.6353V)063 0.2794 467898658 28.6353V10494 0.10826047660954 2.264eV45847 0.75025277587832 2.264eV45648 0.2794 464153719 28.6353110303 0.30124773759008 28.635316722( 0.12864463318551 20.053eV)0030 0.2794 463156840 20.053eV805 0.43152873084490 20.053eV80393 0.27947453038792 34.830e 8026( 0.128644624E8424 28.6353V60581 0.90355162E34261 28.6353V5.80 0.37734482122277 2.264eV5.77 0.9035516E953009 28.6353V01314 0.10.9108E085882 34.830e 2.95 0.37731118748261 -6.777eV)0381 0.9035-212961194 -6.777e-87806 0.1082-775240275E-6.777e-10426 0.1082-771652877 8.561e-4.498 0.2794-21195574 22.6353-5732 0.es:1697752E+01 ( 46.199eV)762 0.12943901V57615916.859eV)0 0.8u 8713E+012301E+01545V)0 0.1360968E+01 ( 34.115eV)0 0)0 05131 ( 34.342eV)0 0.1349421E499940 280693e448816 0.30124771446541 2.614eV90363 0.2794745139842 36.077eV8.054 0.2794745E388691 2.614eV7478( 0.1286446E32552 20357e360013 0.10828511302148 280693eV5V434 0.23206671298011 34.614eV01321 0.31468511294435 200693eV50224 0.10.9108E1956 36.077eV20536 0.2320667117749 20357e32.042 0.3773111E052847 8.614eV)0653 0.10826041044033 2.614eV)0413 0.4315287101V830 270757eV705 4 0.10.9108E0E0281 11.614eV7.491 0.2794745E003307 11.614eV7.302 0.30124779765654 34.830eV6.57 0.23206679272940 20.053eV5-23 0.12885988 41172 20.053e240352 0.37731118918339 28.6353V4.2 0.37734488869422 20.053e23099( 0.12864468662401 20.053eV31572 0.37731118592845 34.830eV30383 0.37731118167624 28.6353V)022 0.37731117 44146 20.053eV10617 0.75025277700E90 20.053eV0095 0.12885987589697 20.053eV5765 0.12885984)76567 20.053eV101 4 0.10.91083724147 20.053eV671 4 0.10.9108365 914 20.053eV)0943 0.10826043379065 28.6353 )01 5 0.30124773238752 34.830e 80813 0.10826043192427 20.053eV80687 0.2794 462529758 2.264eV6.88 0.232066724161109E-13 ( V675 0.80737532009586 20.053eV5.4 0.37734481720327 20.053eV41681 0.90355167023858 -6.777e 1.911 0.2794745547E207 -6.777e 1.48( 0.1286-873228778 -6.777e-8787( 0.1286-874851634E-6.777e-1032 0.4315-211 72582 20.053e-4027( 0.1286-871873522 20.053e-570 0.es:1697752E+01 ( 46.199eV)763 0.12943901V57701447.859eV)0 0.8u 2301E+012301E+01545V)0 0.1360968E+01 ( 34.115eV)0 0)0 05131 ( 34.342eV)0 0.1349421E485870 280693e448433 0.75025271454934 2.614e39V591 0.2794745E4072 220459eV802 4 0.7502527E4072 5 220459eV802 4 0.7502527E34596 20357e360626 0.1082851E325086 2.614eV65058 0.97083271292414 2.614e35.171 0.10828511291444 2.614e35.142 0.3773111E208754 280693eV20892 0.3773111E208753 280693eV20892 0.3773111E062012 270757eV)0899 0.3773111E062012 270757eV)0899 0.3773111E041175 2.614eV)0332 0.3773111E0E3163 270757eV70573 0.10826049772430 27.830eV6.592 0.10826049772429 28.6353V6.592 0.10826048981300 20.053eV4144 0.43152878897601 34.830eV4V212 0.23206678677660 27.053eV3.613 0.10826048677658 27.053eV3.613 0.10826048611730 27.053eV3.434 0.23206678564150 20.053eV3730 0.23206678011663 28.635321.80 0.95880578011662 28.635321.80 0.95880577817889 2.264e21.27 0.23206677688401 20.053eV6792 0.95880574035117 20.053eV67980 0.43152873857203 20.053eV674 6 0.30124773668802 11.411eV)0983 0.37731113641613 28.6353V)090( 0.12864463390329 28.6353V)0226 0.10828513390328 28.6353V)0226 0.10828512849097 2.264eV77753 0.23206672849096 2.264eV77753 0.23206671613039 28.6353V4.38( 0.1286446E328 46 20.053e 3.616 0.43152874035931 -6.777e 1.098 0.2794 464035916 -6.777e 1.098 0.2794-874683669E-6.777e-10275 0.2794-874683677E-6.777e-10275 0.2794-871440381 20.053e-3.92 0.4315-211737531 20.053e-4072 0.es:1697752E+01 ( 46.199eV)764 0.12943901V5778697 .859eV)0 0.8u 1E+012301E+01545V)0 0.1360968E+01 ( 34.115eV)0 0)0 05131 ( 34.342eV)0 0.1349421E467049 2.614e39V92 0.95880571447899 2.614e39V400 0.4315287141382 20357e387472 0.1286446E39901 220459eV8006( 0.1286446E36401 20357e377117 0.7502527E34492 36.077eV60598 0.2794 461291097 36.008eV01133 0.75025271283101 36.008eV4.91 0.3773111E244565 80693e331867 0.2320111E233503 200459e331566 0.30124771080647 8.614eV9V406 0.30124771070853 280693e2)0143 0.43152871065890 27.008e290005 0.3012477E050629 2.614eV)058( 0.12864469358675 28.6353V50466 0.27947459356533 28.6353V5.461 0.37731118949969 28.6353V4.354 0.27947458698233 2.264eV30669 0.3012477858926 2.264eV30373 0.27947458578315 34.830eV30343 0.10826048475566 2.264eV3006 0.12885988371745 34.830e2)078 0.95880578085680 20.053eV2.002 0.301247780281 8 28.6353V10846 0.37734487 46346 20.053eV10623 0.301247779E3040 20.053eV1053 0.12885984)73248 28.6353V101 0.2794 463830081 34.830eV6742 0.75025273778908 28.6353167283 0.37731113632953 28.6353V)0886 0.30124773627749 28.6353V)0872 0.1286446355E354 28.6353V)066 0.23206673179750 20.053eV8065 0.12885983074166 20.053eV8036 0.3773111E248599 28.6353 3.398 0.2794 4697E2758 -6.777e 2.643 0.10826044717700 -6.777e 1.28 0.23206673074430 -6.777e 67837 0.7502-775691492E-6.777e-1054( 0.1286-877384206 -6.777e-2100( 0.1286-871259632 2.264e-3.428 0.2794-21154(711 20.053e-40217 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont76 766 76ectmoesd80notemratc! 0 pseudopotmeninalis not768p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 894015 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 833647 -603 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 834097 -603 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 patE04010 -633 ( -04 1998E+02) 89408error(afnte)= 028 217 -133 ( -0420000E+02) 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)765 0.12943901V57872508.859eV)0 0.8u 4551E+012301E+01545V)0 0.1360968E+01 ( 34.115eV)0 0)0 05131 ( 34.342eV)0 0.1349421E437050 80693eV9tE04 0.43152871426512 270757e380818 0.95880571400157 280693e38010 0.95880571379270 280693eV70532 0.95880571379269 280693eV70532 0.95880571358632 20357e36697E 0.75025271289410 280693eV50087 0.2794 46E27429 220459eV4.676 0.2794 46E27429 220459eV4.676 0.2794 46E25892 20357e340257 0.75025271087598 36.077e29V595 0.3012477E078241 2.614eV90341 0.2794745E077899 2.614eV90331 0.2794745E077899 2.614eV90331 0.27947459021179 28.6353V4.54 0.37734488 45387 20.053eV4.342 0.37734488 45387 20.053eV4.342 0.37734488654541 20.053eV31553 0.10826048616345 34.830eV30446 0.37734488367399 28.6353V)0769 0.30124778367393 28.6353V)0769 0.30124778266427 34.830e22.494 0.10826048222278 8.6353V)037 0.23206678149371 34.830eV2V176 0.95880578149360 34.830eV2V176 0.958805780E3425 28.6353V1.806 0.43152874061164 28.635311005 0.958805738878 3 20.053eV67580 0.431528738878 3 20.053eV67580 0.4315287381893 22.63531003 2 0.30124773610874 28.6353V)0826 0.10828513415053 28.6353V)0293 0.27947453415051 28.6353V)0293 0.27947453254 88 28.6353V80857 0.75025279280751 -6.777eV)052 0.37731116628 45 -6.777e 1.804 0.23206676628 44 -6.777e 1.804 0.23206674248645 -6.777e 1.156 0.1082-577905316 -6.777e-21154 0.4315-211037197 8.561e-2082 0.7502-211037197 8.561e-2082 0.7502-211313682 2.264e-3.5 0.es:1697752E+01 ( 46.199eV)766 0.12943901V57958039.859eV)0 0.8u 9388E+012301E+01545V)0 0.1360968E+01 ( 34.115eV)0 0)0 05131 ( 34.342eV)0 0.1349421E437052 20357e39tE04 0.43152871424V96 280693eV8.75 0.3773111E400157 280693e38010 0.95880571379270 280693eV70532 0.95880571379269 280693eV70532 0.95880571358633 2.614eV6097E 0.75025271289410 280693eV50087 0.2794 46E27429 20357e340676 0.2794 46E27429 220459eV4.676 0.2794 46E258928 36.008eV4.257 0.75025271087598 36.077e29V595 0.3012477E078241 2.614eV90341 0.2794745E077899 2.614eV90331 0.2794745E077899 2.614eV90331 0.27947459021189 28.6353V4.54 0.37734488 45386 20.053eV4V342 0.37734488 45386 20.053eV4V342 0.37734488654552 20.053e230553 0.10826048616336 2.264eV30446 0.37734488367395 34.830e2)0769 0.30124778367392 34.830e2)0769 0.30124778266557 34.830e22.49 0.37731118222151 34.830eV2V37 0.23206678149359 28.6353V)0176 0.95880578149359 28.6353V)0176 0.958805780E3425 28.6353V1.806 0.43152874061163 28.635311.05 0.958805738878 2 11.411e167580 0.431528738878 2 11.411e167580 0.43152873818935E22.63531003 2 0.30124773610874 28.6353V)0826 0.10828513415051 28.6353V)0293 0.27947453415051 28.6353V)0293 0.27947453254 87 20.053eV80857 0.75025279280754 -6.777eV)052 0.37731116628 47 -6.777e 1.804 0.23206676628 44 -6.777e 1.804 0.23206674248658 -6.777e 1.156 0.1082-577905357 -6.777e-21154 0.4315-211037199 28.6353-2082 0.7502-211037199 28.6353-2082 0.7502-211313685 28.6353-3.5 0.es:1697752E+01 ( 46.199eV)767 0.12943901V1.043570.859eV)0 0.8u 1731E+012301E+01545V)0 0.1360968E+01 ( 34.115eV)0 0)0 05131 ( 34.342eV)0 0.1349421E467049 2.614e39V92 0.95880571432793 280693e38098( 0.1286446E41382 20357e387473 0.27947451399015 220459eV8006( 0.1286446E36401 20357e377117 0.7502527E34492 36.077eV60598 0.2794 461291097 36.008eV01133 0.75025271283100 27.008eV4191 0.3773111E244565 80693e331867 0.2320111E233503 200459e331566 0.30124771080647 8.614eV9V406 0.30124771070853 280693e2)0143 0.43152871065890 27.008e290005 0.3012477E050628 36.077e2)058( 0.12864469358675 28.6353V50466 0.27947459356532 28.6353V50461 0.37731118949969 28.6353V4.354 0.27947458698233 2.264eV30669 0.3012477858926 2.264eV30373 0.27947458578315 34.830eV30343 0.10826048475565 34.830eV3006 0.12885988371746 34.830e22.78 0.95880578085680 20.053eV2.002 0.301247780281 8 28.6353V10846 0.37734487 46346 20.053eV10623 0.301247779E3041 20.053eV1053 0.12885984)73247 20.053eV101 0.2794 463830081 34.830eV6742 0.75025273778908 28.6353167283 0.37731113632953 28.6353V)0886 0.30124773627750 20.053eV)0872 0.1286446355E355 28.6353 )066 0.23206673179749 2.264eV8.65 0.12885983074165 20.6353V8036 0.3773111E248598 2.264eV31398 0.2794 4697E2754 -6.777e 2.643 0.10826044717709 -6.777e 1.28 0.23206673074438 -6.777e 67837 0.7502-775691497E-6.777e-1054( 0.1286-877384210 -6.777e-2100( 0.1286-871259632 2.264e-3.428 0.2794-21154(711 20.053e-40217 0.es:1697752E+01 ( 46.199eV)768 0.12943901V1.129100.859eV)0 0.8u 5756E+012301E+01545V)0 0.1360968E+01 ( 34.115eV)0 0)0 05131 ( 34.342eV)0 0.1349421E508160 280693e41.03( 0.1286446E485869 280693e448433 0.750252714072 220459eV802 4 0.7502527E4072 5 220459eV802 4 0.7502527E34596 20357e360626 0.1082851E325086 2.614eV65058 0.97083271292414 2.614e35.171 0.10828511291444 2.614e35.142 0.3773111E208754 280693eV20892 0.3773111E208754 280693eV20892 0.3773111E062012 270757eV)0899 0.3773111E062012 270757eV)0899 0.3773111E041175 2.614eV)0332 0.3773111E0E3163 270757eV70573 0.10826049772429 28.6353V6.592 0.10826049772429 28.6353V6.592 0.10826048981299 28.6353V4144 0.43152878897602 28.6353V40212 0.23206678677660 27.053eV3.613 0.10826048677659 27.053eV3.613 0.1082604861172 2.264eV30434 0.23206678564151 20.053eV3130 0.23206678011664 20.053eV1680 0.95880578011663 28.635321.80 0.95880577817889 2.264e21.27 0.23206677688402 2.264eV4592 0.9588057403511 22.6353100980 0.43152873857204 22.63531004 6 0.30124773668802 11.411eV)0983 0.37731113641614 20.053eV)090( 0.12864463390330 20.053eV)0226 0.10828513390329 28.6353V)0226 0.10828512849096 2.264eV77753 0.23206672849095 2.264eV77753 0.23206671613039 28.6353V4.38( 0.1286446E328 46 20.053e 3.616 0.43152874035942 -6.777e 1.098 0.2794 464035930 -6.777e 1.098 0.2794-874683673E-6.777e-10275 0.2794-874683679E-6.777e-10275 0.2794-871440380 20.053e-3.92 0.4315-211737531 20.053e-4072 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont76 770 771 772p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 00876 -633 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 104841 =633 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 19744 =633 ( -04 1988E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat188384 =633 ( -04 1988E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)769 0.12943901V1.214631.859eV)0 0.8u ( 38.02301E+01545V)0 0.1360968E+01 ( 34.115eV.1356247)0 05131 ( 34.342eV)0 0.1349421E544065 80693e421016 0.30124771499940 280693e448816 0.3012477139842 36.077eV8.053 0.27947451388691 2.614eV7478( 0.1286446E32552 20357e360013 0.10828511302148 280693eV5V434 0.23206671298010 280693eV50321 0.31468511294435 200693eV50224 0.10.9108E1956 36.077eV20536 0.2320667117749 20357e32.042 0.3773111E052847 8.614eV)0653 0.10826041044033 2.614eV)0413 0.4315287101V830 270757eV705 4 0.10.9108E0E0281 11.614eV7.491 0.2794745E003306 2.614eV7.302 0.30124779765653 28.6353V6.57 0.23206679272962 28.6353V5023 0.12885988 41170 20.053eV41352 0.37731118918320 20.053eV412 0.37734488869425 34.830eV3099( 0.12864468662397 20.053eV31572 0.37731118592841 20.053eV31382 0.23206678167623 28.6353V)022 0.37731117 44144 20.053eV16617 0.75025277700E91 34.830eV0095 0.12885987589694 2.264eV4565 0.12885984)7656 22.63531101 4 0.10.91083724148 28.63531671 4 0.10.9108365 914 20.053eV)0943 0.10826043379062 11.411eV)01 5 0.30124773238763 28.6353V80813 0.10826043192440 20.053eV80687 0.2794 462529746 20.053e 6.88 0.23206672416089 2.264eV675 0.80737532009585 20.6353V5.4 0.37734481720325 28.6353V41681 0.90355167023835 -6.777e 1.911 0.2794745547E214 -6.777e 1.48( 0.1286-873228812E-6.777e-8787( 0.1286-874851648E-6.777e-1032 0.4315-211 72583 20.053e-4127( 0.1286-871873523 28.6353-5.0 0.es:1697752E+01 ( 46.199eV)770 0.12943901V1.300E62 9eV)V)0 0.8u ( 38 2301E+01545V)0 0.1360968E+01 ( 34.115eV8551E+01)0 05131 ( 34.342eV)0 0.1349421E475164 2.614e448142 0.3773111E435905 20.077eV9V073 0.27947451378138 36.077eV7050 0.95880571365498 36.077eV70157 0.75025271312630 280693eV5071( 0.1286446E303477 36.008eV01413 0.10828511297419 20357e301305 0.3012477E276791 36.008eV4.744 0.10.9108E195964 280693eV20544 0.10.9108E161952 200459e31.61( 0.1286446E052315 2.614eV)0635 0.3012477E04329 220459eV)03 0.43152871026024 280693eV7.920 0.2794 469889733 28.6353V6.912 0.23206679873176 11.411eV6.866 0.27947459589523 28.6353V6.095 0.30124779433648 28.6353V5.673 0.10826049225171 20.053eV50103 0.10828519017825 11.411e2405 0 0.2794 468876559 28.6353V4.15 0.3773111869 919 20.053eV3.67 0.23206678587046 28.6353238367 0.75025278319400 20.053eV2.63 0.2794 467898658 28.6353V10494 0.10826047660954 2.264eV45847 0.75025277587832 2.264eV45648 0.2794 464153719 28.6353110303 0.30124773759008 28.635316722( 0.12864463318552 11.411eV)0030 0.2794 463156840 20.053eV805 0.43152873084490 20.053eV80393 0.27947453038793 28.6353V8026( 0.128644624E8424 28.6353V60581 0.90355162E34260 11.411eV5480 0.37734482122277 2.264eV5.77 0.9035516E953008 2.264eV5.314 0.10.9108E085883 28.6353V2.95 0.37731118748272 -6.777e 2.381 0.9035-212961195 -6.777e-87806 0.1082-775240274E-6.777e-10426 0.1082-771652877 8.561e-4.498 0.2794-211955745 28.6353-5732 0.es:1697752E+01 ( 46.199eV)771 0.12943901V21159734 9eV)V)0 0.8u )0 0 1E+01545V)0 0.1360968E+01 ( 34.115eV)0 0)0 05131 ( 34.342eV)0 0.1349421E465901 20.077eV9V88( 0.1286446E451010 280693eV97484 0.7502527E337072 20357e360384 0.7502527E326543 2.614eV60097 0.2320111E291602 28.614e35.147 0.2320111E291054 2.614e35.132 0.3773111E28158 220459eV4.874 0.2320667126250 20357e34035 0.3773111E21427 220459eV3.042 0.3773111E159985 200693eV1.56 0.3773111E037601 11.614eV80235 0.3012477E035939 2.614eV)01 0.43152871026505 20.077eV7.933 0.75025271006752 11.614eV703 5 0.30124779974014 2.264eV77104 0.43154779787535 20.6353V6.633 0.75025279683949 28.6353V6.352 0.3773111926 891 20.053eV5022 0.75025279153760 20.053eV4190( 0.12864468721210 27.053eV3.732 0.37731118458953 2.264eV3001 0.2794 468333038 20.053eV2.676 0.95880578184326 34.830e22.271 0.10828518140825 11.411e221152 0.23206678136434 28.6353V)0104 0.43154777789972 28.635321.198 0.2794 46418 460 27.053eV1V400 0.43152873842799 28.6353167457 0.75025273482250 20.053eV)0476 0.10828513480553 28.6353V)0471 0.1082851274323 27.561eV7046 0.37731112485356 20.053e 6.76 0.12885982397743 28.6353V6052 0.377311121063 9 28.6353V01732 0.37731112573867 2.264eV5.453 0.27947451775082 34.830e 4.830 0.2794 461578795 34.830e 4.2 6 0.30124771338092 34.830e 3.641 0.9035-216461046E-6.777e-10758 0.2794-219149206 -6.777e-2149 0.4315-211411272 20.053e-40058 0.2794-211790837 2.264e-41873 0.es:1697752E+01 ( 46.199eV)772 0.12943901V21245265 9eV)V)0 0.8u )763E+01 1E+01545V)0 0.1360968E+01 ( 34.115eV)0 0)0 05131 ( 34.342eV)0 0.1349421E46538 220459eV)0876 0.30124771448937 70693eV9742 0.37734481350020 280693eV60736 0.30124771339230 280693eV60443 0.27947451304781 34.614eV01505 0.3012477E290953 200459e357129 0.23206671278 39 20357e340802 0.3773111E272698 36.008eV4.632 0.3773111E216177 36.008eV3.094 0.10.9108E16959 270693eV1.826 0.1082851105897 220459eV)0816 0.10828511030718 36.077e2)0047 0.2794 461018344 280693eV7.711 0.2794745E007865 20.077eV7.426 0.10828519949211 20.053eV7V073 0.27947459937910 27.053eV7.043 0.27947459527850 20.053eV57927 0.75025279174693 28.6353V4.966 0.10828519044944 20.053eV4.613 0.10826048647619 20.053eV3.532 0.37731118493174 34.830eV3.111 0.27947458345679 28.635322.713 0.43152878181614 20.053eV2126 0.12885988104978 8.6353V)005 0.37731118073635 11.411e217973 0.1082604780 878 28.6353V10249 0.23206674179403 28.635311.373 0.27947453842953 2.264e167457 0.75025273499677 2.264eV91523 0.30124773496866 20.053eV90516 0.30124773052663 28.6353V80307 0.75025272790340 20.053eV7059 0.12885982323021 28.6353V60321 0.31468512111476 20.053eV5.746 0.37734482082573 20.053eV5466 0.3773111E798451 28.6353V488 4 0.3773111E270562 34.830e 3.457 0.75025271027754 28.6353V2.797 0.7502-776294588E-6.777e-10713 0.1082-878926037 -6.777e-2142( 0.1286-871465038 20.053e-3.987 0.7502-471763741 20.053e-4079( 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont77rillou i76notemratc! 0 pseudopotmeninalis not774illou i76notemratc! 0 pseudopotmeninalis not77 776p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 79098 -633 ( -04 1988E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 172186 -633 ( -04 1988E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat856447 -603 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)773 0.12943901V21330795 9eV)V)0 0.8u 8713E+01 1E+01545V)0 0.1360968E+01 ( 34.115eV)0 0)0 05131 ( 34.342eV)0 0.1349421E457127 70693eV9765 0.95880571422725 220459eV8071 0.3773111E382865 80693e37.633 0.10828511369131 2.614eV74256 0.30124771332341 2.614eV6425 0.3773111E30497 220459eV01513 0.43152871287503 200459e35.035 0.3012477E27900 20357e340804 0.23206671V25217 36.008eV3.343 0.43152871196561 36.008eV2.56 0.43152871072925 220459e2)01 6 0.30124771049652 270757eV)0563 0.10826041042459 2.614eV)0367 0.75025271021642 11.614eV7080 0.95880579734384 34.830eV6.48( 0.128605797E0351 34.830eV6.423 0.301247792636E6 34.830e258208 0.37731118954 13 28.6353V4.36 0.43152878817709 34.830eV3099 0.23206678545015 34.830eV30252 0.23206678524302 20.053e2301 6 0.30124778366547 34.830e22.767 0.75025278154613 28.6353V)01 0.43152878048994 20.053eV16903 0.30124777963114 20.053eV1666( 0.12864467863346 20.053eV10397 0.23201114147744 28.6353110287 0.2794 463841657 34.830e167454 0.10.91083550447 2.264eV91661 0.37731113545378 28.6353V91648 0.2794 46345E467 28.6353V913 2 0.30124773198868 28.6353V80705 0.30124772772286 2.264eV77544 0.10.91082600257 34.830e 7V07 0.102031516 5359 28.6353V48504 0.23206671374128 2.264eV317 0 0.2794 468486317 -6.777e 2.30( 0.12864466202620 -6.777e 1.688 0.2794-215888846 -6.777e-1060 0.7502-218288832 -6.777e-21256 0.1082-57E386937 2.264e-31774 0.2320-771682872 20.053e-40579 0.es:1697752E+01 ( 46.199eV)774 0.12943901V21416326.859eV)0 0.8u 2301E+01 1E+01545V)0 0.1360968E+01 ( 34.115eV)0 0)0 05131 ( 34.342eV)0 0.1349421E467049 2.614e39V92 0.95880571432791 36.008eV8098( 0.1286446E41382 20357e387472 0.1286446E39901 220459eV8006( 0.1286446E364018 36.077eV70117 0.7502527E34492 36.077eV60598 0.2794 461291097 36.008eV01133 0.75025271283100 27.008eV4191 0.3773111E244565 80693e331867 0.2320111E233503 200459e331566 0.30124771080647 8.614eV9V406 0.30124771070853 280693e2)0143 0.43152871065890 27.008e290005 0.10828511050629 2.614eV)058( 0.12864469358676 34.830e258466 0.27947459356532 28.6353V50461 0.37731118949971 20.053eV4.354 0.27947458698235 34.830eV30669 0.3012477858926 2.264eV30373 0.27947458578315 34.830eV30343 0.10826048475565 34.830eV3006 0.12885988371746 34.830e22.78 0.95880578085680 20.053eV2.002 0.301247780281 8 28.6353V10846 0.37734487 46347 8.561eV17623 0.301247779E3040 20.053eV1053 0.12885984)73249 28.63531101 0.2794 463830080 27.053eV6742 0.75025273778907 34.830e167283 0.37731113632954 28.6353V)0886 0.30124773627748 28.6353V91872 0.1286446355E355 28.6353 )066 0.23206673179751 28.6353V8065 0.12885983074166 20.053eV8036 0.3773111E248599 28.6353 3.398 0.2794 4697E2760 -6.777e 2.643 0.10826044717713 -6.777e 1.28 0.23206673074416 -6.777e 67837 0.7502-775691483E-6.777e-1054( 0.1286-877384210 -6.777e-2100( 0.1286-871259632 2.264e-3.428 0.2794-21154(711 20.053e-40217 0.es:1697752E+01 ( 46.199eV)775 0.12943901V21501857.859eV)0 0.8u 1E+01 1E+01545V)0 0.1360968E+01 ( 34.115eV)0 0)0 05131 ( 34.342eV)0 0.1349421E472938 36.077e4eV)0 0.95880571472936 36.077e4eV)0 0.9588057141336 20357e38746 0.4315287141336 20357e38746 0.43152871390803 200459e370846 0.37734481385755 80693e37.709 0.23206671298816 20357e301343 0.1082604E290957 36.008eV01129 0.23206671270715 220459eV40578 0.23206671270715 220459eV40578 0.23206671085197 8.614eV9V533 0.10828511085195 8.614eV9V533 0.10828511081451 28.614eV9V42 0.37734481074258 36.077e29V232 0.10826048982451 28.6353V41443 0.10826048982450 28.6353V41443 0.10826048699404 34.830eV3.672 0.37731118530072 20.053e230212 0.23206678479737 20.053eV3107 0.90355168479736 20.053eV3107 0.9035516846270 2.264eV3002 0.2794 468315049 28.635322.627 0.75025278082722 28.635321.99 0.23206678043579 2.264e21.888 0.23206678043579 2.264e21.888 0.23206677974911 20.053eV1070 0.95880574037247 20.053eV6798 0.10203153956362 11.411e16776 0.1020315380717 22.635310036 0.43152873792221 28.6353177319 0.43152873750178 34.830e167205 0.10828513750175 34.830e167205 0.10828513477835 28.6353 )046 0.23206673477832 28.6353 )046 0.23206678808519 -6.777e 2.397 0.23201116131297 -6.777e 1.6 0.37734482047372 -6.777e 67557 0.2794 462047303 -6.777e 67557 0.2794-776685975E-6.777e-10819 0.2794-776686048E-6.777e-10819 0.2794-771089394 34.830e-2-96 0.2320-57E36727 22.6353-3172 0.es:1697752E+01 ( 46.199eV)776 0.12943901V21587387.859eV)0 0.8u 4551E+01 1E+01545V)0 0.1360968E+01 ( 34.115eV)0 0)0 05131 ( 34.342eV)0 0.1349421E450151 20.077eV9V461 0.37731111448654 2.614e39V42 0.43152871417130 27.008eV)0562 0.3773111E414549 20357e387492 0.3773111E410113 200459e380371 0.3773111E410109 200459e380371 0.3773111E305675 200693eV50529 0.23206671297864 2.614e35.317 0.23206671297864 2.614e35.317 0.23206671292371 34.008eV01167 0.75025271090980 27.008e290687 0.2794 461087814 2.614eV9060 0.95880571087814 2.614eV9060 0.95880571087650 27.008e290597 0.232011187E2387 20.053eV31708 0.37731118661551 20.053eV31569 0.37731118661550 20.053eV31569 0.37731118478970 20.053eV31073 0.27947458418174 34.830eV2-907 0.75025278328061 34.830eV2V662 0.37731118328060 34.830eV2V662 0.37731118224214 20.053eV21319 0.30124778198528 20.053eV21313 0.43152878134 87 20.053eV)0136 0.43152878134 86 20.053eV)0136 0.43152878096727 20.053eV2.032 0.10203154035730 27.053eV67982 0.128644639E2328 34.830e167646 0.128644639E2327 34.830e167646 0.12864463 8623 22.63531005 0.80737533878843 2.264e167555 0.1082851374065 22.6353100179 0.10828513740654 22.6353100179 0.10828513644903 28.6353V)091 0.2794 465654535 -6.777e 1.5 0 0.2794 463230908 -6.777e 67870 0.2794 463230890 -6.777e 67870 0.2794 461536138 -6.777e 67418 0.2794-217192077E-6.777e-10957 0.2794-77892 253 -6.777e-2142( 0.1286-87892 261E-6.777e-2142( 0.1286-871142475 34.830e-3110( 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont77ectmoesd80notemratc! 0 pseudopotmeninalis not778ctmoesd80notemratc! 0 pseudopotmeninalis not77 780p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 871162 -603 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 873240 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 899 48E-603 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat971557 -603 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera14 ( /peforred - 10 stmepest 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)777 0.12943901V2167291 .859eV)0 0.8u 9388E+01 1E+01545V)0 0.1360968E+01 ( 34.115eV)0 0)0 05131 ( 34.342eV)0 0.1349421E450151 20.077eV9V461 0.377311114237 200459e380743 0.1082604E417135 220459eV80563 0.10826041414551 36.008eV80492 0.3773111E410109 200459e380371 0.3773111E410109 200459e380371 0.3773111E305675 200693eV50529 0.23206671297864 2.614e35.317 0.23206671297864 2.614e35.317 0.23206671292371 34.008eV01167 0.75025271090980 27.008e290687 0.2794 461087814 2.614eV9060 0.95880571087814 2.614eV9060 0.95880571087650 27.008e290597 0.232011187E2389 34.830eV30708 0.37731118661550 20.053eV31569 0.37731118661550 20.053eV31569 0.37731118478970 20.053eV31073 0.27947458418173 28.6353V)0907 0.75025278328061 34.830eV2V662 0.37731118328060 34.830eV2V662 0.37731118224214 20.053eV21319 0.30124778198528 20.053eV21313 0.43152878134 87 20.053eV)0136 0.43152878134 87 20.053eV)0136 0.43152878096727 20.053eV2.032 0.10203154035730 27.053eV67982 0.128644639E2328 34.830e167646 0.128644639E2328 34.830e167646 0.12864463 8623 22.63531005 0.80737533878843 2.264e167555 0.10828513740655 34.830e167179 0.10828513740655 34.830e167179 0.10828513644902 11.411eV)091 0.2794 465654528 -6.777e 1.5 0 0.2794 463230901 -6.777e 67870 0.2794 463230898 -6.777e 67870 0.2794 461536146 -6.777e 67418 0.2794-217192081E-6.777e-10957 0.2794-77892 258 -6.777e-2142( 0.1286-87892 259E-6.777e-2142( 0.1286-871142474 34.830e-3110( 0.es:1697752E+01 ( 46.199eV)778 0.12943901V21758449.859eV)0 0.8u 1731E+01 1E+01545V)0 0.1360968E+01 ( 34.115eV)0 0)0 05131 ( 34.342eV)0 0.1349421E472939 280693e448)0 0.95880571472938 36.077e4eV)0 0.95880571413368 200459e38046 0.4315287141336 20357e38746 0.43152871390803 200459e370846 0.37734481385755 80693e37.709 0.23206671298816 20357e301343 0.1082604E290957 36.008eV01129 0.2320667127071 220459eV4.578 0.2320667127071 220459eV4.578 0.23206671085197 8.614eV9V533 0.10828511085196 8.614eV9V533 0.10828511081450 27.008e29042 0.37734481074258 36.077e29V232 0.10826048982451 28.6353V41443 0.10826048982437 20.053eV41443 0.10826048699399 28.6353V3.672 0.37731118530076 20.053eV31212 0.23206678479736 20.053eV3107 0.90355168479736 20.053eV3107 0.90355168462704 34.830eV3.02 0.2794 468315049 28.635322.627 0.75025278082729 2.264e21.99 0.23206678043579 2.264e21.888 0.23206678043578 2.264e21.888 0.23206677974924 20.053eV1670 0.95880574037242 11.411e16798 0.10203153956368 34.830e16776 0.10203153807187 34.830e16736 0.43152873792212 11.411e167319 0.4315287375017 22.6353100205 0.10828513750151 22.6353100205 0.10828513477858 28.6353V9146 0.23206673477836 28.6353V9146 0.23206678808476 -6.777e 2.397 0.23201116131289 -6.777e 1.6 0.37734482047389 -6.777e 67557 0.2794 462047364 -6.777e 67557 0.2794-776686056E-6.777e-10819 0.2794-776686057E-6.777e-10819 0.2794-771089394 34.830e-2-96 0.2320-57E367273 28.6353-3172 0.es:1697752E+01 ( 46.199eV)779 0.12943901V21843979.859eV)0 0.8u 5756E+01 1E+01545V)0 0.1360968E+01 ( 34.115eV)0 0)0 05131 ( 34.342eV)0 0.1349421E468708 200459e397968 0.37731111447899 2.614e39V400 0.43152871413828 200459e380473 0.27947451399015 220459eV8006( 0.1286446E36401 20357e377117 0.7502527E34492 36.077eV60598 0.2794 461291097 36.008eV01133 0.75025271283100 27.008eV4191 0.3773111E244565 80693e331867 0.2320111E233503 200459e331566 0.30124771080647 8.614eV9V406 0.37734481070853 280693e2)0143 0.43152871065890 27.008e290005 0.3012477E050628 36.077e2)058( 0.12864469358675 28.6353V50466 0.27947459356532 28.6353V50461 0.37731118949969 28.6353V4.354 0.27947458698234 34.830eV3.669 0.3012477858926 2.264eV30373 0.27947458578315 34.830eV30343 0.10826048475565 34.830eV3006 0.12885988371746 34.830e22.78 0.95880578085679 28.635322.002 0.301247780281 8 28.6353V10846 0.37734487 46346 20.053eV10623 0.301247779E3041 20.053eV1053 0.12885984)73249 28.63531101 0.2794 463830080 27.053eV6742 0.75025273778907 34.830e167283 0.37731113632954 28.6353V)0886 0.30124773627749 28.6353V)0872 0.1286446355E356 28.6353V9166 0.23206673179749 2.264eV8.65 0.12885983074165 20.6353V8036 0.3773111E248598 2.264eV31398 0.2794 4697E2755E-6.777e 2.643 0.10826044717720 -6.777e 1.28 0.23206673074426 -6.777e 67837 0.7502-775691490 -6.777e-1054( 0.1286-877384214E-6.777e-2100( 0.1286-871259632 2.264e-3.428 0.2794-21154(711 20.053e-40217 0.es:1697752E+01 ( 46.199eV)780 0.12943901V2192 510.859eV)0 0.8u ( 38.0 1E+01545V)0 0.1360968E+01 ( 34.115eV.1356247)0 05131 ( 34.342eV)0 0.1349421E457131 20.077eV9V65 0.95880571422724 2.614e38071 0.3773111E382865 80693e37.633 0.10828511369131 2.614eV74256 0.30124771332341 2.614eV6425 0.3773111E304974 2.614e35.513 0.43152871287505 200693eV50035 0.3012477E27900 20357e340804 0.23206671V25217 36.008eV3.343 0.43152871196561 36.008eV2.56 0.43152871072925 220459e2)01 6 0.30124771049652 270757eV)0563 0.10826041042459 2.614eV)0367 0.75025271021642 11.614eV7080 0.95880579734384 34.830eV6.48( 0.128605797E0353 28.6353V6.423 0.301247792636E5 28.6353V50208 0.37731118954 13 28.6353V4.36 0.43152878817709 34.830eV3099 0.23206678545015 34.830eV30252 0.23206678524302 20.053e2301 6 0.30124778366547 34.830e22.767 0.75025278154613 28.6353V)01 0.43152878048994 20.053eV16903 0.30124777963115 11.411e21766( 0.12864467863347 8.561eV17397 0.23201114147744 28.6353110287 0.2794 463841658 34.830e167454 0.10.91083550448 28.6353V91661 0.37731113545379 28.6353V)0648 0.2794 46345E468 28.6353V913 2 0.30124773198869 2.264eV8.705 0.30124772772285 2.264eV77544 0.10.91082600256 2.264eV7707 0.102031516 5358 28.6353V48504 0.23206671374127 34.830e 317 0 0.2794 468486325E-6.777e 2.30( 0.12864466202629 -6.777e 1.688 0.2794-215888848E-6.777e-1060 0.7502-218288833 -6.777e-21256 0.1082-57E386937 2.264e-31774 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zont Porin: 460 == CBrilliorunZont781 782 78rillou i76notemratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s4 - error( bfore)= 990980 -603 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 184112E-633 ( -04 1988E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred s4 - error( bfore)= 180241 =633 ( -04 1988E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred illou i zont porin: 457 pat17701 =633 ( -04 1988E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) 8940 itera14 ( /peforred - 10 stmepest es:1697752E+01 ( 46.199eV)781 0.12943901V30015041.859eV)0 0.8u ( 38 1E+01545V)0 0.1360968E+01 ( 34.115eV8551E+01)0 05131 ( 34.342eV)0 0.1349421E465388 200459e397876 0.30124771416665 220459eV80553 0.1082604135001 36.077eV60736 0.30124771339230 280693eV60443 0.27947451304781 34.614eV01505 0.3012477E290953 200459e357129 0.23206671278 39 20357e340802 0.3773111E272698 36.008eV4.632 0.3773111E21617 220459eV3.094 0.10.9108E16959 270693eV1.826 0.1082851105897 220459eV)0816 0.10828511030718 36.077e2)0047 0.2794 461018345 20.077eV7.711 0.2794745E007865 20.077eV7.426 0.10828519949213 28.6353V7V073 0.27947459937910 27.053eV7.043 0.27947459527849 28.6353257927 0.75025279174694 20.053eV4.966 0.10828519044944 20.053eV4.613 0.10826048647620 20.053eV31532 0.37731118493175 34.830eV30111 0.27947458345678 20.053eV21713 0.43152878181618 20.053eV2126 0.12885988104981 34.830eV2V05 0.37731118073635 11.411e217973 0.1082604780 880 20.053eV10249 0.23206674179403 28.635311.373 0.27947453842954 22.6353100457 0.75025273499678 28.6353V91523 0.30124773496863 28.6353V)0516 0.30124773052661 28.6353V80307 0.7502527279034 27.561eV7059 0.12885982323024 28.6353V60321 0.31468512111476 20.053eV5.746 0.37734482082577 2.264eV5.66 0.3773111E798453 28.6353V488 4 0.3773111E270563 28.6353V3.457 0.75025271027755 2.264eV2.797 0.7502-776294583E-6.777e-10713 0.1082-878926022E-6.777e-2142( 0.1286-87146503 22.6353-31987 0.7502-471763740 20.053e-4079( 0.es:1697752E+01 ( 46.199eV)782 0.12943901V30874613.859eV)0 0.8u )0 04551E+01545V)0 0.1360968E+01 ( 34.115eV)0 0)0 05131 ( 34.342eV)0 0.1349421E442371 34.008eV90249 0.23206671440277 36.008eV)01 2 0.1286446E302930 280693eV5045 0.3773111E288953 200459e357074 0.23206671288952 200459e357074 0.23206671270343 200459e340568 0.3773111126 910 27.008eV41393 0.27947451243233 200459e331830 0.2794 461243233 200459e331830 0.2794 4614 1308 36.008eV20635 0.3012477E037451 28.614eV80231 0.2794745E022420 270757eV7082 0.75025271016500 270757eV70661 0.37731111016500 270757eV70661 0.37731111001052 11.614eV70243 0.43152879776262 28.6353V60603 0.43152879776260 28.6353V60603 0.43152879352411 20.053eV50449 0.23206679067619 20.053eV4.67 0.23206678668412 20.053e230588 0.23206678668410 20.053e230588 0.23206678508833 34.830eV30154 0.27947458158952 20.053eV21202 0.3012477810584467863347 318345 20. 46101869 919 20.035321766( 0.12860805363347 8.561eV)0 0.134383838878 2 11.4114450 0.134383838878 2 11.4114450 0.13437eV7147744 28.63531101 4 0.10.23V4926 891 20.5616230588 0.23222110683949 28.5610331566 0.30122110683949 28.5610331566 0.30120474416089 2.2647V4.966 0.1086671V390330 20.093e3)0 0.13498260400256 2.2649V)0563 0.10828260400256 2.2649V)0563 0.10821E41082577 2.2642V5.746 0.-3154766792081E-6.777631060 0.75022604841658 34.777e-1054( 0.1286-804841658 34.777e-1054( 0.1286501 (59632 2.264e04127( 0.1286-871873523 28.6353-5839( 0.es:1697752960942 46.199eV)782 0.12943901V30874613.859eV)0 0.8u )0 04551E+01545V)0 0.1360968E+01 ( 34.115eV)0 0)0 354768708 2004591V)0 0.134942eV247899 2.6147V7707 0.10203159032341 2.6143V60581 0.9030661E472939 280008e260581 0.9030661E472939 280008e260581 0.90302787730343 2004597V5V434 0.23206106620343 2004596140802 0.3773171027900 203573V)01 0.4313171026900 203573V)01 0.43131063131 ( 34.693e2488 4 0.37731564649652 270757749V533 0.108283781 1308 36.008181.826 0.10828538772925 220459eV60598 0.27948538772925 220459eV60598 0.279E1631734384 34.8305V)0563 0.10895877121642 11.614022.767 0.75095877121642 11.614022.767 0.75091060589523 28.6353V1.806 0.4318 po3740655 34.635322.767 0.75026eV4968412 20.053e260581 0.90326eV4968412 20.053e260581 0.90324476467619 20.0530450 0.13445889666547 34.8303110303 0.30181 5345E468 28.3347850303 0.30181 5345E468 28.3347850303 0.301463 5240274E-6.035337.633 0.10832148982437 20.561eV1.806 0.43152448662397 20.4114V2V662 0.37752448662397 20.4114V2V662 0.37757910862397 20.4111V)0471 0.10827eV)172285 2.264581.826 0.10825403129746 20.053eV01133 0.75025403129746 20.053eV01133 0.7502331536 891 20.561eV17397 0.23246979647620 20.264e 6.76 0.1281101E798451 28.644783.76 0.1281101E798451 28.644783.76 0.1281eV73662397 20.6353-10275 0.27947786294588E-6.7775-10275 0.2794227e026022E-6.7773 4.2 6 0.3014227e026022E-6.7773 4.2 6 0.30145121652877 8.543eV)0136 0.1286-871873523 28.6353-58579 0.es:1697743045eV5 46.199eV)782 0.12943901V30874613.859eV)0 0.8u )0 04551E+01545V)0 0.1360968E+01 ( 34.115eV)0 0)0 366738708 200459141.03( 0.12864474538708 200459049V533 0.1082677634492 36.061eV9V533 0.10826356297864 2.661e38746 0.43152356237864 2.661e38746 0.43152096085755 806936V80553 0.1082E447820343 2004597V5071( 0.1286455-17071 220459eV65058 0.9708355-17071 220459eV65058 0.970832614 1308 36.377e-90341 0.27947469077899 2.614e0488 4 0.377315957 1308 36.0088V60598 0.27948051341308 36.00881488 4 0.37731591341308 36.00881488 4 0.377E4763433648 28.635534035 0.377-7782111476 20.6353V1035 0.377-7782111476 20.6353V1035 0.3772-731782451 28.6352V3006 0.12885714 41170 20.0530V50321 0.31484779679736 20.053eV00321 0.31484779659736 20.053eV00321 0.314837e1037199 28.830eV30154 0.27947667928060 34.830e021319 0.30124789334 87 20.053e471319 0.30124789334 87 20.053e471319 0.30114869840274E-6.0355 3.616 0.43152744037242 11.4147817397 0.2320163E279007 20.4115127397 0.2320163E279007 20.4115127397 0.2320eV96973249 28.635eV74256 0.301377E9172285 2.2577V)0 0.13429185356840 20.05315)0 0.1342918545E468 28.63515)0 0.13421489372285 2.2643V60603 0.43164469589523 28.830e 9V406 0.37734483842954 22.653eV9V406 0.37734483872954 22.653eV9V406 0.37766713198127 34.8301910957 0.27948106691483E-6.777e397968 0.1286-540 41170 20.777e 4.2 6 0.3014-540 11170 20.777e 4.2 6 0.30144471188833 -6.7779240058 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zontemratc! 0 pseudopotmeninalis not77 86emratc! 0 pseudopotmeninalis not77 8t Porin: 460 == CBrilliorunZont77ectmoesd80n88emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont6381 s4 - error( bfore)= 172186 -633 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforre916E3254 - error( bfore)= 899 48E-603 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred6153 s4 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred8106254 - error( bfore)= 899 48E-603 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1te)= : Lagrange Multiplier tol0 once too high:.777e 97952744608e s4 0onamiactio +Try us 0a smaller time 334pnamiactio +Gram-Schmidt be 0> 0 o+Tr Warnsi:thogionamiactio /pefo1nte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1te)= : Lagrange Multiplier tol0 once too high:.7140245273747E991744 03namiactio +Try us 0a smaller time 334pnamiactio +Gram-Schmidt be 0> 0 o+Tr Warnsi:thogionamiactio /pefo1nte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-58579 0.es:169774366780( 46.199eV)773 0.12943901V30874613.859eV)0 0.8u )0 04551E+01545V)0 0.1360968E+01 ( 34.115eV)0 0)0 265062012 27030881)0 0.1349424634492 36.0577V)01 2 0.1286e39154492 36.057eV1.806 0.43110315450151 20.073eV4.613 0.10810315450151 20.073eV4.613 0.10810547777864 2.6619V65058 0.97083894302148 2806937817397 0.2322E44E052315 2.4596767397 0.2322E44E052315 2.4596767397 0.2322E745887505 2006932V488 4 0.37731875278 39 20614eV31830 0.2794 eV3369131 2.614e490341 0.2794741E468708 200614e390341 0.2794741E468708 200614e390341 0.27990213956368 34.053e46.423 0.30124453956368 34.053342.423 0.30124453956368 34.053342.423 0.30128513567619 20.053e52.767 0.75026t63398234 34.8304430252 0.232066738878 2 11.053e290252 0.232066738178 2 11.053e290252 0.23202665534 87 20.0534V31830 0.279853805178 2 11.0533V50449 0.23201492600257 34.053eV3001 0.2794 492680257 34.053eV3001 0.27940446240274E-6.035807.633 0.10832613179749 2.414751.806 0.43152879683949 28.411580.806 0.43152879683949 28.411580.806 0.43152189334 87 20.830eV)0648 0.27946318740655 34.830eV3.094 0.10.e4950759008 28.6352V805 0.43154950719008 28.6352V805 0.43152578134 87 20.411eV488 4 0.3779280E248599 28.635e 6.76 0.12866284526325E-6.777eV50035 0.30166284476325E-6.777eV50035 0.30142447786325E-6.7771-1060 0.75079153591483E-6.777154.2 6 0.301404608e8833 -6.724eV80231 0.301404608e8833 -6.724eV80231 0.3014314032 261E-6.7775-10275 0.1286-871873523 28.6353-58679 0.es:169774321673( 46.199eV)774 01V3001501V30874613.859eV)0 0.8u )0 04551E+01 0.136 0.1360968E+01 ( 34.115eV)0 0)0 788162012 270342eV)0 0.1349421E438708 200459eV9V461 0.37731111414549 20357e39V42 0.43152871447899 2.614eV)0562 0.3773111E448654 2.614eV80492 0.3773111E410109 200459e380371 0.3773111E410109 200459e380371 0.3773111E305675 200693eV50529 0.23206671235675 200693eV50529 0.23206671297864 2.614e35.317 0.23206671292371 34.008eV01167 0.75025271090980 27.008e290687 0.2794 461087814 2.614eV9060 0.95880571069131 2.614eV9060 0.95880571087650 27.008e290597 0.23201118767619 20.053eV30708 0.37731118667619 20.053eV30708 0.377321E4579736 20.053eV31569 0.377311184058446786334eV31073 0.279474584878 2 11.0533V)0907 0.75025278318173 28.6353V)0907 0.750277E03178 2 11.0533V2V662 0.37731118224214 20.053eV21319 0.30124778968412 20.053eV21313 0.43152878188412 20.053eV21313 0.4315287815E468 28.3347V)0136 0.431528789E2328 34.830eV2.032 0.10203154079403 28.635eV67982 0.12864463169403 28.635eV67982 0.128644639E2328 34.830e167646 0.12864463 8623 22.63531005 0.80737533679007 20.411e167555 0.10828513789007 20.411e167555 0.10828513740654 22.6353100179 0.108285134E2755E-6.777eV)091 0.2794 465254535 -6.777e 1.5 0 0.2794 463100901 -6.777e 67870 0.2794 466686056E-6. 77e 67870 0.2794 411127755 2.264e 67418 0.2794-21742 258 -6.777e-2142( 0.1284-778964583E-6.777e-10713 0.1082-878989394 34.830e-2142( 0.1286-871142474 34.830e-38779 0.es:1697743302266 46.199eV)774 01V3087461V30874613.859eV)0 0.8u )0 04551E+01 0.136 0.1360968E+01 ( 34.115eV)0 0)0 1E4672939 280693238746 0.431501 (475164 2.614eV)01 5 0.30111118414549 20357539V92 0.95880524417130 27.008eV80553 0.10820524487130 27.008eV80553 0.10820524487130 27.008eV80553 0.10823189339230 2806938V90249 0.23206160688953 2004598190249 0.23206160688953 2004598190249 0.23206160688953 2004598190249 0.23206311468708 2006146340568 0.37736311468708 2006146340568 0.37736311468708 2006146340568 0.37736307196561 36.0086V3107 0.90355078699399 28.6351430252 0.23205078699399 28.6351430252 0.23205078659399 28.6351430252 0.2320421E134 87 20.0539471319 0.3012271115E468 28.3345071319 0.3012271115E468 28.3345071319 0.3012271118E468 28.3345071319 0.30121911868060 34.830e031319 0.30121911848060 34.830e031319 0.30121647458060 34.8303V6.423 0.30121647428060 34.8303V6.423 0.30121647418060 34.8303V6.423 0.30139971417137 20.4118V00321 0.31439971477137 20.4118V00321 0.31439407974911 20.05371101 0.27949407964911 20.05371101 0.27949407964911 20.05371101 0.27949004219403 28.635e331830 0.27949004219403 28.635e331830 0.27949004219403 28.635e331830 0.27921745154528 -6.7777490341 0.27947 1 54528 -6.7772V5480 0.37737 1 154528 -6.7772V5480 0.37737 15230901 -6.7772-10275 0.279e2951791483E-6.777e940275 0.279e2951771483E-6.777e940275 0.279e2951821483E-6.777e940275 0.27994421E14588E-6.7775-0142( 0.1286-871142474 34.830e-38879 0.es:169774338779( 46.199eV)776 0.12943901V30874613.859eV)0 0.8u )0 04551E+01545V)0 0.1360968E+01 ( 34.115eV)0 0)0 1E4672939 280693238746 0.431501 (475164 2.614eV)01 5 0.30111118414549 20357539V92 0.95880524487130 27.008eV80553 0.10820524487130 27.008eV80553 0.10820524487130 27.008eV80553 0.10823189339230 2806938V90249 0.23206160688953 2004598190249 0.23206160688953 2004598190249 0.23206160688953 2004598190249 0.23206311468708 2006146340568 0.37736311468708 2006146340568 0.37736311468708 2006146340568 0.37736307196561 36.0086V3107 0.90355078699399 28.6351430252 0.23205078659399 28.6351430252 0.23205078659399 28.6351430252 0.2320421E134 87 20.0539471319 0.3012271118E468 28.3345071319 0.3012271118E468 28.3345071319 0.3012271117E468 28.3345071319 0.30121911868060 34.830e031319 0.30121911868060 34.830e031319 0.30121647458060 34.8303V6.423 0.30121647428060 34.8303V6.423 0.30121647428060 34.8303V6.423 0.30139971417137 20.4118V00321 0.31439971477137 20.4118V00321 0.31439407974911 20.05371101 0.27949407974911 20.05371101 0.27949407964911 20.05371101 0.27949004219403 28.635e331830 0.27949004219403 28.635e331830 0.27949004219403 28.635e331830 0.27921745047372 -6.7777490341 0.27947 1 04528 -6.7772V5480 0.37737 1 154528 -6.7772V5480 0.37737 16060901 -6.7772-10275 0.279e2951761483E-6.777e940275 0.279e2951781483E-6.777e940275 0.279e2951831483E-6.777e940275 0.27994421964583E-6.7775-0142( 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zontemratc! 0 pseudopotmeninalis not77 90emratc! 0 pseudopotmeninalis not77 9t Porin: 460 == CBrilliorunZont781 92emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont3251 s4 - error( bfore)= 990980 -603 ( -04 1998E+02) 89408error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred6048414 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforre934588884 - error( bfore)= 873240 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred3621 s4 - error( bfore)= 990980 -603 ( -04 1998E+02) 89408error(afn)= 990 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-58979 0.es:169774347332( 46.199eV)777 0.12943901V30874613.859eV)0 0.8u )0 04551E+01545V)0 0.1360968E+01 ( 34.115eV)0 0)0 788131 ( 34.342eV)0 0.1349421E762012 270308eV9V461 0.37731111457131 20.077e39V42 0.43152871417130 27.008eV)0562 0.3773111E417135 220459eV80492 0.3773111E410109 200459e380371 0.3773111E410109 200459e380371 0.3773111E305675 200693eV50529 0.23206671297864 2.614e35.317 0.23206671297864 2.614e35.317 0.23206671292371 34.008eV01167 0.75025271090980 27.008e290687 0.2794 461087814 2.614eV9060 0.95880571087814 2.614eV9060 0.95880571087650 27.008e290597 0.232011187E2387 20.053eV31708 0.37731118661551 20.053eV31569 0.37731118661550 20.053eV31569 0.37731118478970 20.053eV31073 0.27947458418174 34.830eV2-907 0.75025278328061 34.830eV2V907 0.750277E0328060 34.830eV2V662 0.37731118224214 20.053eV21319 0.30124778198528 20.053eV21313 0.43152878134 87 20.053eV)0136 0.43152878124214 20.053eV)0136 0.43152878019403 28.635eV2.032 0.102031540E2328 34.830e167646 0.128644639E2328 34.830e167646 0.12864463940655 34.830e167646 0.12864463 8623 22.63531005 0.80737533878843 2.264e167555 0.10828513740655 34.830e167179 0.10828513740655 34.830e167179 0.10828513644902 11.411eV)091 0.2794 465674535 -6.777e 1.5 0 0.2794 463030908 -6.777e 67870 0.2794 463236056E-6. 77e 67870 0.2794 420047303 -6.777e 67418 0.2794-217691483E-6.777e-10957 0.2794-778992077E-6.777e-10957 0.2796-87892 261E-6.777e-2142( 0.1286-871873523 28.6353-59079 0.es:169774355885( 46.199eV)777 0.12943901V30874613.859eV)0 0.8u )0 04551E+01545V)0 0.1360968E+01 ( 34.115eV)0 0)0 370162012 270342eV)0 0.1349424634492 36.0577V)01 2 0.1286e39154492 36.057eV1.806 0.43110315450151 20.073eV4.613 0.10810315450151 20.073eV4.613 0.10810547777864 2.6619V65058 0.97083894302148 2806937817397 0.2322E44E052315 2.4596767397 0.2322E44E052315 2.4596767397 0.2322E745878 39 203572V488 4 0.37731875278 39 20614eV31830 0.2794 eV3369131 2.614e490341 0.2794741E468708 200614e390341 0.2794741E468708 200614e390341 0.27990213952411 20.053e46.423 0.30124453982411 20.053342.423 0.30124453982411 20.053342.423 0.30128513568410 20.053e52.767 0.75026t63387650 27.0084430252 0.232066738878 2 11.053e290252 0.232066738878 2 11.053e290252 0.23202665598528 20.0534V31830 0.279853805178 2 11.0533V50449 0.23201492600257 34.053eV3001 0.2794 492680257 34.053eV3001 0.27940446240274E-6.035807.633 0.10832613179749 2.414751.806 0.4315287968623 22.635380.806 0.4315287962623 22.635380.806 0.43152189356368 34.830eV)0648 0.27946318778907 34.830eV3.094 0.10.e4950740654 22.6352V805 0.43154950759008 28.6352V805 0.43152578134 87 20.411eV488 4 0.3779280E474128 2.264e 6.76 0.12866284544902 11.411eV50035 0.30166284414902 11.411eV50035 0.30142445477836 28.6771-1060 0.75079152481483E-6.777154.2 6 0.30140461085193 -6.724eV80231 0.30140461400256 2.724eV80231 0.30143140389394 34.8305-10275 0.1286-871873523 28.6353-59179 0.es:169774385138( 46.199eV)779 0.12943901V30874613.859eV)0 0.8u )0 04551E+01545V)0 0.1360968E+01 ( 34.115eV)0 0)0 349070853 280459049V533 0.10824212657131 20.077e380371 0.37736776352315 2.461eV9V533 0.10826356237864 2.661e38746 0.43152356237864 2.661e38746 0.43152096085755 806936V80553 0.1082E447820343 2004597V5071( 0.1286455-17071 220459eV65058 0.9708355-17071 220459eV65058 0.97083261470853 280477e-90341 0.27947469077899 2.614e0488 4 0.377315957 1308 36.0088V60598 0.27948051341308 36.00881488 4 0.37731591341308 36.00881488 4 0.377E4763433648 28.635534035 0.377-7782111476 20.6353V1035 0.377-7782111476 20.6353V1035 0.3772-731782411 20.0532V3006 0.12885714352411 20.0530V50321 0.31484779679736 20.053eV00321 0.31484779679736 20.053eV00321 0.314837208e8833 -6.830eV30154 0.27947667928060 34.830e021319 0.30124789398528 20.053e471319 0.30124789334 87 20.053e471319 0.30114869840274E-6.0355 3.616 0.43152744037242 11.4147817397 0.2320163E279007 20.4115127397 0.2320163E279007 20.4115127397 0.2320eV9695017 22.6353V74256 0.301377E9134 87 20.4117V)0 0.13429185356840 20.05315)0 0.13429185356840 20.05315)0 0.13421489340654 22.6643V60603 0.43164469589523 28.830e 9V406 0.37734483842954 22.653eV9V406 0.37734483842954 22.653eV9V406 0.37766713348599 28.6351910957 0.2794810642 258 -6.777e397968 0.1286-540352411 20.777e 4.2 6 0.3014-540352411 20.777e 4.2 6 0.30144471126022E-6.777e240058 0.1286-871873523 28.6353-59279 0.es:1697743e38420 46.199eV)779 0.12943901V30874613.859eV)0 0.8u )0 04551E+01545V)0 0.1360968E+01 ( 34.115eV)0 0)0 04887505 200608eV2.56 0.431542eV24492 36.0577V7707 0.10203159032341 2.6143V60581 0.9030661E472939 280008e260581 0.9030661E472939 280008e260581 0.90302787720343 2004597V5V434 0.23206106620343 2004596140802 0.3773171027900 203573V)01 0.4313171027900 203573V)01 0.43131063049652 270693e2488 4 0.37731564787814 2.657749V533 0.1082837727071 220408181.826 0.1082853885071 22040811101 4 0.10.485387 1308 36.0081V60598 0.279E1631734384 34.8305V)0563 0.10895877154384 34.830022.767 0.75095877154384 34.830022.767 0.75091060537910 27.0533V1.806 0.4318 po3774694 20.053eV7080 0.95826eV4968412 20.053e260581 0.90326eV4087650 27.008e260581 0.90324476467619 20.0530450 0.13445889634 87 20.0533110303 0.30181 53478970 20.0537850303 0.30181 53478970 20.0537850303 0.301463 529 919 20.035337.633 0.10832148982437 20.561eV1.806 0.43152448317137 20.4114V2V662 0.37752448317137 20.4114V2V662 0.37757910862397 20.4111V)0471 0.10827eV)134 87 20.464581.826 0.10825403315049 28.053eV01133 0.75025403315049 28.053eV01133 0.75023315383949 28.561eV17397 0.23246979647620 20.264e 6.76 0.1281101E747620 20.264783.76 0.1281101E737620 20.264783.76 0.1281eV73615049 28.0353-10275 0.27947786214588E-6.7775-10275 0.2794227e02 261E-6.7773 4.2 6 0.3014227e02 261E-6.7773 4.2 6 0.30145121686057E-6.743eV)0136 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zo9 78rillou i76n94 78rillou i76n9temratc! 0 pseudopotmeninalis not77 96emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont83537412 - error( bfore)= 172186 -633 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred74907012 - error( bfore)= 172186 -633 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred 2477illou i zont porin: 457 pat17701 =633 ( -04 1988E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred 1E27912 - error( bfore)= 172186 -633 ( -04 1998E+02) 89408error(afn)= 170 3343282E+000 0257> 0 o+Tr 8940 itera1te)= : Lagrange Multiplier tol0 once too high:.753eV4713011367012943 8u )0 0+Try us 0a smaller time 334pnamiactio +Gram-Schmidt be 0> 0 o+Tr Warnsi:thogionamiactio /pefo1nte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-5939( 0.es:1697757539492 46.199eV)779 0545V)0 .129439013.859eV)0 0.8u )0 04551E+01545V)0 545V)0 0968E+01 ( 34.115eV)0 0)0 05450151 20.042eV)0 0.1349421E587505 200608eV90249 0.23206671497864 2.614eV)01 2 0.1286446E302930 280693eV5045 0.3773111E202930 280693eV5045 0.37731783797864 2.659e357074 0.23206671097864 2.659e340568 0.3773111126 910 27.008eV41393 0.27947451243233 200459e331830 0.2794 461287505 200659e331830 0.2794 461487814 2.657eV20635 0.3012477E037451 28.614eV80231 0.2794745E022420 270757eV7082 0.75025271016500 270757eV70661 0.37731111016500 270757eV70661 0.37731111600257 34.014eV70243 0.43152879600257 34.014eV70243 0.43152879774694 20.0353V60603 0.43152879382411 20.053eV50449 0.23206679068412 20.053e230588 0.23206678668412 20.053e230588 0.23206678287650 27.008e230588 0.232066785e8833 -6.830eV30154 0.27947458158952 20.053eV21202 0.3012477810584467863347 318345 20. 461018654613 28.635321766( 0.12860805362397 20.461eV)0 0.13438383879403 28.6353450 0.13438383879403 28.6353450 0.13437eV7178843 2.264e1101 4 0.10.23V4926 891 20.5616230588 0.23222110683949 28.5610331566 0.30122110683949 28.5610331566 0.30120474423024 28.6353V4.966 0.1086671V383024 28.635e3)0 0.13498260423024 28.6649V)0563 0.10828260423024 28.6649V)0563 0.10821E41047620 20.2642V5.746 0.-3154766321483E-6.777631060 0.75022604841658 34.777e-1054( 0.1286-804841658 34.777e-1054( 0.1286501 (59632 2.264e04127( 0.1286-871873523 28.6353-5949( 0.es:1697757E4102( 46.199eV)782 0.1294390.129439013.859eV)0 0.8u )0 04551E+01545V)0 545V)0 0968E+01 ( 34.115eV)0 0)0 354768708 2004591V)0 0.134942eV27071 2204577V60603 0.43164159002930 2806933V60581 0.9030661E472939 280008e260581 0.9030661E472939 280008e260581 0.90302787730343 2004597V5V434 0.23206106620343 2004596140802 0.3773171026900 203573V)01 0.4313171026900 203573V)01 0.43131063131 ( 34.693e2488 4 0.37731564649652 270757749V533 0.108283781 1308 36.008181.826 0.10828538772925 220459eV60598 0.27948538772925 220459eV60598 0.279E1631701052 11.6145V)0563 0.10895877121642 11.614022.767 0.75095877121642 11.614022.767 0.75091060537910 27.0533V1.806 0.4318 po3774694 20.053eV7080 0.95826eV49E2387 20.053e260581 0.90326eV49E2387 20.053e260581 0.903244764E2387 20.0530450 0.1344588960584467863343110303 0.30181 53481618 20.053e850303 0.30181 53401618 20.053e850303 0.301463 529 919 20.035337.633 0.10832148979007 20.461eV1.806 0.4315244868623 22.6354V2V662 0.3775244868623 22.6354V2V662 0.37757910417137 20.4111V)0471 0.10827eV)134 87 20.464581.826 0.10825403382411 20.053eV01133 0.75025403182411 20.053eV01133 0.7502331536 891 20.561eV17397 0.23246979647620 20.264e 6.76 0.1281101E717620 20.264783.76 0.1281101E717620 20.264783.76 0.1281eV73615049 28.0353-10275 0.27947786314588E-6.7775-10275 0.2794227e026022E-6.7773 4.2 6 0.3014227e026022E-6.7773 4.2 6 0.30145121652877 8.543eV)0136 0.1286-871873523 28.6353-5959( 0.es:169775792655( 46.199eV)782 0.1294390.129439013.859eV)0 0.8u )0 04551E+01545V)0 545V)0 0968E+01 ( 34.115eV)0 0)0 33V638708 200459141.03( 0.12864212614549 20357e380371 0.37736776352315 2.461eV9V533 0.10826356237864 2.661e38746 0.43152356237864 2.661e38746 0.43152096085755 806936V80553 0.1082E447820343 2004597V5071( 0.1286455-17071 220459eV65058 0.9708355-17071 220459eV65058 0.97083261470853 280477e-90341 0.27947469077899 2.614e0488 4 0.377315957 1308 36.0088V60598 0.27948051341308 36.00881488 4 0.37731591341308 36.00881488 4 0.377E4763458675 28.635534035 0.377-7782274694 20.0353V1035 0.377-7782124694 20.0353V1035 0.3772-731782411 20.0532V3006 0.12885714352411 20.0530V50321 0.31484779687650 27.008eV00321 0.31484779687650 27.008eV00321 0.314837e1037199 28.830eV30154 0.27947667968060 34.830e021319 0.30124789380257 34.053e471319 0.30124789380257 34.053e471319 0.30114869882729 2.2645 3.616 0.43152744078843 2.2147817397 0.2320163E217137 20.4115127397 0.2320163E217137 20.4115127397 0.2320eV96817137 20.4113V74256 0.301377E9182411 20.0117V)0 0.1342918545E468 28.63515)0 0.1342918548E468 28.63515)0 0.13421489334 87 20.4643V60603 0.4316446955E468 28.630e 9V406 0.37734483872954 22.653eV9V406 0.37734483862954 22.653eV9V406 0.37766713028599 28.6351910957 0.2794810664 258 -6.777e397968 0.1286-540 41170 20.777e 4.2 6 0.3014-540 41170 20.777e 4.2 6 0.30144471188833 -6.7779240058 0.1286-871873523 28.6353-5969( 0.es:1697757244085 46.199eV)782 0.1294390.129439013.859eV)0 0.8u )0 04551E+01545V)0 545V)0 0968E+01 ( 34.115eV)0 0)0 370162012 270342eV)0 0.1349424634492 36.0577V)01 2 0.1286e391587130 27.008eV1.806 0.43110315787814 2.073eV4.613 0.10810315450151 20.073eV4.613 0.10810547777864 2.6619V65058 0.97083894302148 2806937817397 0.2322E44E052315 2.4596767397 0.2322E44E052315 2.4596767397 0.2322E745878 39 203572V488 4 0.37731875278 39 20614eV31830 0.2794 eV3369131 2.614e490341 0.2794741E468708 200614e390341 0.2794741E468708 200614e390341 0.27990213982411 20.053e46.423 0.30124453962411 20.053342.423 0.30124453962411 20.053342.423 0.30128513568410 20.053e52.767 0.75026t63379736 20.0534430252 0.232066738878 2 11.053e290252 0.232066738178 2 11.053e290252 0.23202665598528 20.0534V31830 0.27985380501618 20.0533V50449 0.23201492328061 34.830eV3001 0.2794 492600257 34.053eV3001 0.27940446254613 28.635807.633 0.1083261310 880 20.053751.806 0.4315287968623 22.635380.806 0.4315287968623 22.635380.806 0.43152189340655 34.830eV)0648 0.27946318778907 34.830eV3.094 0.10.e4950719008 28.6352V805 0.43154950709008 28.6352V805 0.43152578134 87 20.411eV488 4 0.3779280E234128 2.264e 6.76 0.12866284434902 11.411eV50035 0.30166284376325E-6.777eV50035 0.30142447587836 28.6771-1060 0.75079153581483E-6.777154.2 6 0.30140461052411 20.724eV80231 0.30140461452411 20.724eV80231 0.3014314032 261E-6.7775-10275 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Zo9t Porin: 460 == CBrilliorunZont77ectmoesd80n98 Porin: 460 == CBrilliorunZont77ectmoesd80n9temratc! 0 pseudopotmeninalis not77 800emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont0 429458 - error( bfore)= 873240 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred60796458 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforre885918884 - error( bfore)= 873240 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre92903 s4 - error( bfore)= 990980 -603 ( -04 1998E+02) 89408error(afn)= 990 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-5979( 0.es:169775793711( 46.199eV)773 01V30015041.0015041.859eV)0 0.8u )0 04551E+01 0.136545V)0 0968E+01 ( 34.115eV)0 0)0 788131 ( 34.342eV)0 0.1349421E714549 20357eV9V461 0.37731111457131 20.077e39V42 0.43152871447899 2.614eV)0562 0.3773111E448654 2.614eV80492 0.3773111E410109 200459e380371 0.3773111E410109 200459e380371 0.3773111E305675 200693eV50529 0.23206671235675 200693eV50529 0.23206671297864 2.614e35.317 0.23206671292371 34.008eV01167 0.75025271090980 27.008e290687 0.2794 461087814 2.614eV9060 0.95880571069131 2.614eV9060 0.95880571087650 27.008e290597 0.232011187E2387 20.053eV31708 0.37731118661551 20.053eV31569 0.37731118568410 20.053eV31569 0.37731118478970 20.053eV31073 0.27947458478970 20.053eV2-907 0.750252783878 2 11.0533V)0907 0.750277E03178 2 11.0533V2V662 0.37731118224214 20.053eV21319 0.30124778968412 20.053eV21313 0.43152878198412 20.053eV21313 0.43152878198528 20.053eV)0136 0.43152878073249 28.635eV2.032 0.10203154069403 28.635eV67982 0.12864463189403 28.635eV67982 0.12864463969403 28.635e167646 0.12864463 2623 22.63531005 0.80737533678843 2.264e167555 0.10828513778843 2.264e167555 0.10828513740654 22.6353100179 0.10828513324902 11.411eV)091 0.2794 465264535 -6.777e 1.5 0 0.2794 463074535 -6.777e 1.5 0 0.2794 466806056E-6. 77e 67870 0.2794 4- e47303 -6.777e 67418 0.2794-217591483E-6.777e-10957 0.2794-778594583E-6.777e-10713 0.1082-87892623 22.777e-2142( 0.1286-871873523 28.6353-59879 0.es:169776.01114( 46.199eV)773 01V30874613.0874613.859eV)0 0.8u )0 04551E+01 0.136545V)0 0968E+01 ( 34.115eV)0 0)0 1E4672939 280693238746 0.431501 (475164 2.614eV)01 5 0.30111118414549 20357539V92 0.95880524417130 27.008eV80553 0.10820524487130 27.008eV80553 0.10820524487130 27.008eV80553 0.10823189302148 2806938V90249 0.23206160688953 2004598190249 0.23206160688953 2004598190249 0.23206160688953 2004598190249 0.23206311468708 2006146340568 0.37736311468708 2006146340568 0.37736311468708 2006146340568 0.37736307196561 36.0086V3107 0.90355078687650 27.008e430252 0.23205078699399 28.6351430252 0.23205078659399 28.6351430252 0.2320421E134 87 20.0539471319 0.30122711268412 20.0535071319 0.3012271115E468 28.3345071319 0.3012271118E468 28.3345071319 0.30121911848060 34.830e031319 0.30121911848060 34.830e031319 0.30121647458060 34.8303V6.423 0.30121647428060 34.8303V6.423 0.30121647418060 34.8303V6.423 0.30139971417137 20.4118V00321 0.31439971477137 20.4118V00321 0.31439407974911 20.05371101 0.27949407964911 20.05371101 0.27949402454911 20.05371101 0.2794900428623 22.635e331830 0.27949004219403 28.635e331830 0.27949004219403 28.635e331830 0.27921745146056E-6. 777490341 0.27947 1 54528 -6.7772V5480 0.37737 1 074535 -6.7772V5480 0.37737 15230901 -6.7772-10275 0.279e295162 258 -6.777e940275 0.279e295175 258 -6.777e940275 0.279e2951821483E-6.777e940275 0.27994421E24588E-6.7775-0142( 0.1286-871142474 34.830e-39979 0.es:169776.102676 46.199eV)774 013.0874613.0874613.859eV)0 0.8u )0 04551E+01545V)0 545V)0 0968E+01 ( 34.115eV)0 0)0 1E4672939 280693238746 0.4315073727071 220402eV)0 0.134941 (475164 2.614eV)01 5 0.30111124487130 27.008eV80553 0.10820524487130 27.008eV80553 0.10820524487130 27.008eV80553 0.10823189302148 2806938V90249 0.23206160688953 2004598190249 0.23206160688953 2004598190249 0.23206160688953 2004598190249 0.23206311468708 2006146340568 0.37736311468708 2006146340568 0.37736311488708 2006146340568 0.37736307196561 36.0086V3107 0.90355078629399 28.6351430252 0.23205078699399 28.6351430252 0.23205078219399 28.6351430252 0.23204218334 87 20.0539471319 0.3012271117E468 28.3345071319 0.3012271106E468 28.3345071319 0.30122710740654 22.3345071319 0.3012191186E468 28.334e031319 0.30121911848060 34.830e031319 0.30121643928060 34.8303V6.423 0.30121647600257 34.0533V6.423 0.30121647628060 34.8303V6.423 0.30139971489403 28.6358V00321 0.31439971477137 20.4118V00321 0.31439407964911 20.05371101 0.27949402317137 20.41171101 0.27949402189403 28.63571101 0.27949004778843 2.2646V80553 0.1084900448623 22.635e331830 0.27949004419403 28.635e331830 0.27921745366056E-6. 777490341 0.27947 1 60901 -6.7772-10275 0.27947 1 174535 -6.7772V5480 0.37737 16050901 -6.7772-10275 0.279e295164 258 -6.777e940275 0.279e295171 258 -6.777e940275 0.279e295174 258 -6.777e940275 0.27994421954588E-6.7775-0142( 0.1286-871142474 34.830e-80079 0.es:169776.14810( 46.199eV)776 0.129439013.0874613.859eV)0 0.8u )0 04551E+01545V)0 545V)0 0968E+01 ( 34.115eV)0 0)0 788162012 270342eV)0 0.1349421E438708 200459eV9V461 0.37731111414549 20357e39V42 0.43152871417130 27.008eV)0562 0.3773111E448654 2.614eV80492 0.3773111E410109 200459e380371 0.3773111E410109 200459e380371 0.3773111E305675 200693eV50529 0.23206671297864 2.614e35.317 0.23206671297864 2.614e35.317 0.23206671292371 34.008eV01167 0.75025271090980 27.008e290687 0.2794 461087814 2.614eV9060 0.95880571087814 2.614eV9060 0.95880571019399 28.635e290597 0.232011187E2387 20.053eV31708 0.37731118432387 20.053eV31708 0.37731118687650 27.008eV31569 0.37731118478970 20.053eV31073 0.27947458428061 34.830eV2V907 0.75027458478970 20.053eV2-907 0.750277E0328060 34.8303V2V662 0.377311188e8833 -6.830302V662 0.37731349478970 20.053eV21313 0.43152878978970 20.053eV21313 0.43152878198528 20.053eV)0136 0.43152878073249 28.635eV2.032 0.102031540E2328 34.830e167646 0.128644630E2328 34.830e167646 0.12864463969403 28.635e167646 0.12864463 2623 22.63531005 0.807375337E2328 34.830e167555 0.10828513778843 2.264e167555 0.10828513778907 34.8303100179 0.10828513574902 11.411eV)091 0.2794 465674535 -6.777e 1.5 0 0.2794 468254535 -6.777e 1.5 0 0.2794 464 46056E-6. 77e 67870 0.2794 420007303 -6.777e 67418 0.2794-211691483E-6.777e-10957 0.2794-778514583E-6.777e-10713 0.1082-878986057E-6.777e-2142( 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z80t Porin: 460 == CBrilliorunZont781 802 Porin: 460 == CBrilliorunZont781 80 78rillou i76584emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon57108 s4 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforre987841490 - error( bfore)= 873240 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre83498 s4 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred94 43illou i zont porin: 457 pat17701 =633 ( -04 1988E+02) 89408error(afn7 pat170 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-80t79 0.es:169776.273737 46.199eV)776 0.129439013.0874613.859eV)0 0.8u )0 04551E+01545V)0 545V)0 0968E+01 ( 34.115eV)0 0)0 998E638708 2005220500492 0.37731265062012 27030881)0 0.1349439154492 36.057eV1.806 0.43110315450151 20.073eV4.613 0.10810315450151 20.073eV4.613 0.10810547777864 2.6619V65058 0.97083894302148 2806937817397 0.2322E44E052315 2.4596767397 0.2322E44E052315 2.4596767397 0.2322E745887505 2006932V488 4 0.37731875278 39 20614eV31830 0.2794 eV3369131 2.614e490341 0.2794741E468708 200614e390341 0.2794741E468708 200614e390341 0.27990213982411 20.053e46.423 0.30124453956368 34.053342.423 0.30124453962411 20.053342.423 0.30128513568410 20.053e52.767 0.75026t63387650 27.0084430252 0.232066738878 2 11.053e290252 0.232066738878 2 11.053e290252 0.23202665534 87 20.0534V31830 0.27985380501618 20.0533V50449 0.23201492328061 34.830eV3001 0.2794 492600257 34.053eV3001 0.27940446259399 28.635807.633 0.1083261310 880 20.053751.806 0.4315287968623 22.635380.806 0.4315287968623 22.635380.806 0.43152189379403 28.635eV)0648 0.27946318740654 22.635eV3.094 0.10.e4950719008 28.6352V805 0.43154950719008 28.6352V805 0.4315257818E468 28.635eV488 4 0.3779280E230901 -6.764e 6.76 0.12866284454902 11.411eV50035 0.30166284384902 11.411eV50035 0.30142447514902 11.4111-1060 0.7507915354 258 -6.777154.2 6 0.30140461052411 20.724eV80231 0.30140461452411 20.724eV80231 0.3014314032 261E-6.7775-10275 0.1286-871873523 28.6353-80279 0.es:169776.26026( 46.199eV)777 0.129439013.0874613.859eV)0 0.8u )0 04551E+01545V)0 545V)0 0968E+01 ( 34.115eV)0 0)0 349070853 280459049V533 0.10824212657131 20.077e380371 0.37736776352315 2.461eV9V533 0.10826356237864 2.661e38746 0.43152356227864 2.661e38746 0.43152096087505 2006936V17397 0.2322E441E97864 2.6597V5071( 0.1286455-187505 200693eV65058 0.9708355-17071 220459eV65058 0.97083261470853 280477e-90341 0.27947469077899 2.614e0488 4 0.37731595787814 2.6578V60598 0.27948051341308 36.00881488 4 0.37731591341308 36.00881488 4 0.377E4763458675 28.635534035 0.377-7782111476 20.6353V1035 0.377-7782111476 20.6353V1035 0.3772-731752411 20.0532V3006 0.12885714352411 20.0530V50321 0.31484779687650 27.008eV00321 0.31484779687650 27.008eV00321 0.314837e108E468 28.334eV30154 0.27947667978970 20.053e021319 0.30124789380257 34.053e471319 0.30124789398528 20.053e471319 0.3011486989 919 20.0355 3.616 0.43152744079007 20.4617817397 0.2320163E217137 20.4115127397 0.2320163E217137 20.4115127397 0.2320eV96817137 20.4113V74256 0.301377E9134 87 20.4117V)0 0.13429185356840 20.05315)0 0.1342918545E468 28.63515)0 0.13421489347620 20.2643V60603 0.43164469709008 28.630e 9V406 0.37734483872954 22.653eV9V406 0.37734483872954 22.653eV9V406 0.37766713340901 -6.7641910957 0.27948106591483E-6.777e397968 0.1286-540352411 20.777e 4.2 6 0.3014-540352411 20.777e 4.2 6 0.30144471126022E-6.777e240058 0.1286-871873523 28.6353-80379 0.es:169776.4443997353-199eV)779 0.129439013.0874613.859eV)0 0.8u )0 04551E+01545V)0 545V)0 0968E+01 ( 34.115eV)0 0)0 04887505 200608eV2.56 0.43154354768708 2004591V)0 0.13493159032341 2.6143V60581 0.9030661E472939 280008e260581 0.9030661E472939 280008e260581 0.90302787730343 2004597V5V434 0.23206106620343 2004596140802 0.3773171026900 203573V)01 0.4313171026900 203573V)01 0.43131063049652 270693e2488 4 0.37731564787814 2.657749V533 0.108283781 1308 36.008181.826 0.10828538772925 220459eV60598 0.279485387 1308 36.0081V60598 0.279E1631701052 11.6145V)0563 0.10895877154384 34.830022.767 0.75095877121642 11.614022.767 0.75091060501618 20.0533V1.806 0.4318 po3774694 20.053eV7080 0.95826eV4968412 20.053e260581 0.90326eV4078412 20.053e260581 0.903244764E2387 20.0530450 0.13445889628060 34.8303110303 0.30181 5340584467863347850303 0.30181 5344584467863347850303 0.301463 5259399 28.635337.633 0.10832148979007 20.461eV1.806 0.4315244862623 22.6354V2V662 0.3775244860623 22.6354V2V662 0.3775791080623 22.6351V)0471 0.10827eV)18E468 28.664581.826 0.10825403383949 28.561eV01133 0.75025403383949 28.561eV01133 0.75023315315049 28.053eV17397 0.23246979672954 22.664e 6.76 0.1281101E737620 20.264783.76 0.1281101E717620 20.264783.76 0.1281eV73637620 20.2353-10275 0.27947786234588E-6.7775-10275 0.2794227e02 261E-6.7773 4.2 6 0.3014227e02 261E-6.7773 4.2 6 0.30145121686057E-6.743eV)0136 0.1286-871873523 28.6353-8049( 0.es:1697773e044617353-199eV)779 0545V)0 .129439013.859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 653740654 2.614e99V461 0.37731171477130 27.008eV)0562 0.37734460727864 2.661e87707 0.10203237727864 2.661095.317 0.23206616050864 2.614e45.317 0.23206610532341 2.6141V4.613 0.10812066720343 2004598V5045 0.37731625087505 2006933V)01 2 0.1286424277900 20357034035 0.377 152985071 2203182850598 0.27948576072925 2204592331830 0.2794 459487814 2.657199V461 0.37730237050864 2.7739V60598 0.27948067162012 270773eV31830 0.279918e-978970 20.077e 4.2 6 0.279E1525354384 34.8306V60598 0.279E6838700257 34.014354035 0.377-76888178 2 11.03531101 0.27994 47418174 34.840.120303 0.30187V52119399 28.635eV4.613 0.10884678549399 28.63501)0 0.1348V630398528 20.0536V3001 0.2794 042134 87 20.0533V65058 0.97081468254528 20.053e530154 0.2794736428623 22.053e465058 0.97041E46458675 28.661e 3.616 0.43151244582437 20.561400.806 0.43152e2600623 22.6354V488 4 0.37734277E5E468 28.69.473.094 0.10.e4e02740655 34.69.4765058 0.97026132315049 28.0754V01133 0.75024853562954 22.661eV60598 0.27928977454911 20.661e 6.76 0.12823443956368 34.6353V4.613 0.10882118656368 34.6354560598 0.27947750815049 28.049e331830 0.27945152937620 20.264298746 0.43152380879403 28.630e 4.2 6 0.301646e4697303 -6.7777567870 0.27991eV)04 258 -6.777e997968 0.1286E91292623 22.7647567870 0.27917508334 87 20.-598V40058 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z80temratc! 0 pseudopotmeninalis not77 806emratc! 0 pseudopotmeninalis not77 80t Porin: 460 == CBrilliorunZont77ectmoesd803V6emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont79607012 - error( bfore)= 172186 -633 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred78547012 - error( bfore)= 172186 -633 ( -04 1988E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred68297412 - error( bfore)= 172186 -633 ( -04 1988E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforre82508414 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afn7 pat170 3343282E+000 0257> 0 o+Tr 8940 itera1te)= : Lagrange Multiplier tol0 once too high:.739286524352512475 250onamiactio0+Try us 0a smaller time 334pnamiactio +Gram-Schmidt be 0> 0 o+Tr Warnsi:thogionamiactio /pefo1nte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-8059( 0.es:1697773eE4602 46.199eV)779 051294390.129439013.859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 4764E2388 200459eV9V533 0.1082416665071 220383e52.767 0.75013101037451 28.461eV80553 0.10823352337451 28.4614V9V461 0.3773e041E97864 2.65.705.317 0.2320660E202930 2806931380371 0.37731796849652 270659804.613 0.10812726978 39 203576V4.613 0.108121 176900 20357e940275 0.377 1695920343 200415eV3.094 0.10.4778976900 20008811.826 0.1082850718900 20008045.317 0.232001)3441308 36.07.7170661 0.37731178661308 36.07.4V3.094 0.10.99492668412 20.078eV31569 0.37799379668412 20.078eV9V461 0.37795179537910 27.05392488 4 0.377917468878 2 11.0649V3.094 0.10.91689474694 20.0536V)01 5 0.30186473268412 20.0535V4.613 0.10884931659399 28.6351170661 0.377)3483872954 22.334eV21319 0.30124216428060 34.8303631319 0.30121049780257 34.0530V)01 2 0.12880t3639 919 20.0359V00321 0.31473V68687650 27.012eV)0 0.1344t794062397 20.4613V31569 0.37752e29740655 34.8304V488 4 0.37734993862954 22.691e 805 0.431549V9682954 22.691e11.826 0.10830526747620 20.284e0488 4 0.37727503317137 20.6645960598 0.279282661E4911 20.6613V5V434 0.23221114862954 22.635338746 0.43120810778907 34.85.6850598 0.2794798080623 22.049e95045 0.3773178E717620 20.2304V488 4 0.37730277562954 22.634e967418 0.27960485967303 -6.7777V)01 5 0.2794-760366056E-6.777e-10713 0.10824V00398528 20.777e867418 0.279176374E2387 20.-59792142( 0.1286-871873523 28.6353-8069( 0.es:1697773475132 46.199eV)779 0.1294390.129439013.859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 4 0482388 2004592V31830 0.2794422174071 2203837V01133 0.7501357144071 220370.12.767 0.75013691497864 2.67.2580553 0.10823311367451 28.4613V74256 0.3013e04976900 2065.715071( 0.12864875002930 280693e331830 0.27942750087505 200693eV50035 0.3011225117900 203573 9V406 0.37736671V67451 28.42.569V461 0.37730729296561 36.008eV2.56 0.43150496572925 2204595660598 0.27948424049652 270459335.317 0.2320621 462012 270773804.2 6 0.279E13452e0257 34.014eV7080 0.958974 4500257 34.014e 805 0.431-7631126022E-6.0353290597 0.232095- e878 2 11.064369V461 0.37788177099399 28.635995045 0.37781080199399 28.6352530154 0.27945243029399 28.6351930252 0.23206665434 87 20.0537671319 0.30124543978970 20.053199V461 0.377eV5E4654613 28.6353V)01 0.43179631159399 28.6356290252 0.23271233459399 28.635395.317 0.2324148762623 22.613eV17397 0.2323V471517137 20.4114230588 0.2323e524462954 22.691eV70661 0.37791081019399 28.691e49V533 0.10834514682954 22.691eV)0648 0.2794198848E468 28.63570)0471 0.10827722847620 20.26454101 4 0.10.2601E587500 20.2640V)0 0.13496552600257 34.0495V7707 0.1020374E198528 20. 35eV31708 0.37731123140901 -6.764302V662 0.37732626404902 11.4116230588 0.-3538888567303 -6.7776080231 0.30157188391483E-6.7772-1060 0.75013569334 87 20.7777740275 0.279d682892623 22.764572142( 0.1286-871873523 28.6353-8079( 0.es:1697773569963 46.199eV)779 0.1294390.129439013.859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 670468708 2004599V5V434 0.2320421E967451 28.487e89V92 0.95880538277130 27.008e7)0562 0.3773446015071 2203830680371 0.3773664027071 220477365.317 0.23203449268708 2004655 3.616 0.43106610987505 200693eV60598 0.27942831016500 270693eV01133 0.7501244835071 220331865.317 0.23206335002930 280653eV2.56 0.43150806477130 27.008402.56 0.43150708202930 280008e 9V406 0.37734488070853 280008005.317 0.2320050628900 20008539V92 0.95892686701618 20.0534V3.094 0.10.93835321618 20.0534V1.806 0.4318 499701618 20.0933V50449 0.23206982299399 28.6356290252 0.23287458679736 20.0533V31569 0.37785783219399 28.6353431569 0.37731755679736 20.053e631319 0.301237d7494 87 20.0537V3006 0.12880826834 87 20.0530V30154 0.27940281882729 2.264838746 0.4317477859 919 20.03562)01 0.431793e043 919 20.0355V60598 0.27940932454911 20.0101357397 0.2323V30088623 22.63541101 0.279441E412623 22.635283.76 0.12836329347620 20.297881.826 0.10836277462954 22.69187)0562 0.3773e536647620 20.2976740648 0.27941e96562954 22.68.6560598 0.279e0441862954 22.68.3601133 0.75012485452411 20.2353 3.616 0.43197427462901 -6.7646431569 0.37747d774 4902 11.411287707 0.102e0444406056E-6. 778367418 0.2795691eV07303 -6.7775410713 0.108752e2066056E-6.7770-1054( 0.1286-89632623 22.777eV9V533 0.12865097459632 2.264e65.317 0.1286-871873523 28.6353-8089( 0.es:1697773646894 46.199eV)779 01V300150.129439013.859eV)0 0.8u )0 04551E+01 0.136545V)0 5458E+01 ( 34.115eV)0 0)0 729849652 270401545V434 0.23204729849652 270401545V434 0.23204eV6687130 27.008e60V434 0.23204eV6677130 27.008e60V434 0.23204900002930 280674838746 0.4311355754071 2203707080371 0.3773198816900 2065.3431569 0.3770660E287505 200693e380371 0.3773170717071 2204595780371 0.3773170717071 2204595780371 0.3773082634492 36.614e12.767 0.7501082634492 36.614e12.767 0.75010814477899 2.614eV9V533 0.10820442578 39 206142V4.613 0.1088982080623 22.053e431569 0.3773982080623 22.053e431569 0.37736465068410 20.0536730154 0.27945300829399 28.635214.613 0.10884718549736 20.053eV3107 0.90354718549736 20.053eV3107 0.90354627089736 20.053e260581 0.9032315V734 87 20.05362488 4 0.37780821740713 28.635395045 0.37780435780257 34.0648230588 0.23200435780257 34.0648230588 0.23271849119399 28.610705V434 0.23250677964911 20.053981.826 0.10839563114911 20.0537V3.094 0.10.3811060623 22.635369V461 0.377031520E2328 34.830419V461 0.37703801778843 2.264205.317 0.23203801758843 2.264205.317 0.23204878340654 22.6354740648 0.27944878340654 22.6354740648 0.27988082134128 2.264395.317 0.23264392714902 11.4116V9V533 0.10812473V36056E-6. 775V488 4 0.37712473606056E-6. 775V488 4 0.27966830607303 -6.77781988 4 0.27966830667303 -6.77781988 4 0.27910898434 87 20.72.9640275 0.279d3781941658 34.7777V5V434 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z80temratc! 0 pseudopotmeninalis not77 810emratc! 0 pseudopotmeninalis not77 81t Porin: 460 == CBrilliorunZont781 812emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon55267 s4 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred77775s4 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforre892898884 - error( bfore)= 873240 -603 ( -04 1988E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforre846455s4 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera1te)= : Lagrange Multiplier tol0 once too high:.7 1145V48960854831/peforrrrrrrrrr+Try us 0a smaller time 334pnamiactio +Gram-Schmidt be 0> 0 o+Tr Warnsi:thogionamiactio /pefo1nte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1te)= : Lagrange Multiplier tol0 once too high:.753778265250057206/peforrrrrrrrrr+Try us 0a smaller time 334pnamiactio +Gram-Schmidt be 0> 0 o+Tr Warnsi:thogionamiactio /pefo1nte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-8099( 0.es:1697773738227 46.199eV)779 01V308746.129439013.859eV)0 0.8u )0 04551E+01 0.136545V)0 5458E+01 ( 34.115eV)0 0)0 801468708 200459eV)0 0.1349421E762012 270308eV9V461 0.3773111125071 220383e39V42 0.43152871567451 28.487eV)0562 0.3773111E47071 22045737)0562 0.3773111E41071 2204573780371 0.3773111E432341 2.614e380371 0.3773111E305675 200693eV50529 0.23206671297864 2.614e35.317 0.23206671297864 2.614e35.317 0.23206671292371 34.008eV01167 0.75025271090980 27.008e290687 0.2794 461087814 2.614eV9060 0.95880571087814 2.614eV9060 0.95880571089736 20.053e290597 0.232011187E2387 20.053eV31708 0.37731118661551 20.053eV31569 0.37731118761551 20.053eV31569 0.37731118434 87 20.053eV31073 0.27947458418060 34.830eV2-907 0.75025278328061 34.830eV2V907 0.750277E0348060 34.830eV2V662 0.37731118224214 20.053eV21319 0.30124778134 87 20.053eV21313 0.43152878164 87 20.053eV21313 0.43152878180257 34.0530V)0136 0.43152878073249 28.635eV2.032 0.10203154089403 28.635eV67982 0.128631540E2328 34.830e167646 0.12864463958843 2.264e167646 0.12864463 2623 22.63531005 0.80737533778843 2.264e167555 0.10827533748843 2.264e167555 0.10828513740654 22.6353100179 0.10828513354902 11.411eV)091 0.2794 465664535 -6.777e 1.5 0 0.2794 46818E535 -6.777e 1.5 0 0.2794 464346056E-6. 77e 67870 0.2794 420067303 -6.777e 67418 0.2794-217556056E-6.777e-10713 0.1084-217636056E-6.777e-10713 0.1082-87892 261E-6.777e-2142( 0.1286-871873523 28.6353-8109( 0.es:1697773184310 46.199eV)779 013.08746.129439013.859eV)0 0.8u )0 04551E+01545V)0 045V)0 5458E+01 ( 34.115eV)0 0)0 47654071 220359eV9V461 0.3773121E762012 270308eV9V461 0.37731111457131 20.077e39V42 0.43152871202930 280687eV)0562 0.3773111E410109 200459e380371 0.3773111E410109 200459e380371 0.3773111E410109 200459e380371 0.3773111E305675 200693eV50529 0.23206671297864 2.614e35.317 0.23206671297864 2.614e35.317 0.23206671292371 34.008eV01167 0.75025271090980 27.008e290687 0.2794 461087814 2.614eV9060 0.95880571087814 2.614eV9060 0.95880571078412 20.053e290597 0.23201118759399 28.635eV31708 0.377311186E2387 20.053eV31708 0.377311187E2387 20.0530V31569 0.37731118478970 20.053eV31073 0.27947458418060 34.830eV2-907 0.75025278328061 34.830eV2V907 0.750277E0348060 34.830eV2V662 0.3773111826E468 28.334eV21319 0.30124778134 87 20.053eV21313 0.43152878134 87 20.053eV21313 0.43152878180257 34.0530V)0136 0.43152878073249 28.635eV2.032 0.102031540E2328 34.830e167646 0.128644630E2328 34.830e167646 0.12864463948843 2.264e167646 0.12864463 2623 22.63531005 0.80737533778843 2.264e167555 0.10827533758843 2.264e167555 0.10828513740654 22.6353100179 0.10828513414902 11.411eV)091 0.2794 46E468535 -6.777e 1.5 0 0.2794 468964535 -6.777e 1.5 0 0.2794 464226056E-6. 77e 67870 0.2794 420007303 -6.777e 67418 0.2794-217600056E-6.777e-10713 0.1084-217691483E-6.777e-10957 0.2792-87892 261E-6.777e-2142( 0.1286-871873523 28.6353-8119( 0.es:1697773903 86 46.199eV)774 0.1294390.129439013.859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 729487814 2.401545V434 0.23204729887814 2.401545V434 0.23204eV6687130 27.008e60V434 0.23204eV6687130 27.008e60V434 0.23204900002930 280674838746 0.4311355754071 2203707080371 0.3773198816900 2065.3431569 0.3770660E287505 200693e380371 0.3773170717071 2204595780371 0.3773170717071 2204595780371 0.3773082634492 36.614e12.767 0.7501082635492 36.614e12.767 0.7501088712492 36.614eV9V533 0.10820442578 39 206142V4.613 0.108898208878 2 11.064e431569 0.377398208178 2 11.064e431569 0.37736991078412 20.0536730154 0.27945300899399 28.635214.613 0.10884718587650 27.008eV3107 0.90354718549736 20.053eV3107 0.90354627049399 28.6350260581 0.9032315V734 87 20.05362488 4 0.37780821780257 34.064395045 0.37780435782729 2.2648230588 0.23200435772729 2.2648230588 0.23271849740713 28.635705V434 0.2325067792623 22.635981.826 0.10839563174911 20.0537V3.094 0.10.38110858843 2.264369V461 0.3770315218623 22.635419V461 0.3770380178623 22.635205.317 0.2320380151623 22.635205.317 0.2320487855E468 28.69.4740648 0.2794487837E468 28.69.4740648 0.2798808eV07303 -6.264395.317 0.23264392854902 11.4116V9V533 0.10812473686056E-6. 775V488 4 0.37712473656056E-6. 775V488 4 0.27966830447303 -6.77781988 4 0.27966830597303 -6.77781988 4 0.27910898486057E-6.72.9640275 0.279d3781986057E-6.7777V5V434 0.1286-871873523 28.6353-8129( 0.es:16977739826t6 46.199eV)774 0.1294390.129439013.859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 670468708 2004599V5V434 0.2320421E902930 280687e89V92 0.95880538287130 27.008e79V461 0.3773e46017071 2204570680371 0.37736640287505 200677365.317 0.23203449268708 2004655 3.616 0.43106610987505 200693eV60598 0.27942831016500 270693eV01133 0.7501244835071 220331865.317 0.23206335002930 280653eV2.56 0.43150806477130 27.008402.56 0.43150708202930 280008e 9V406 0.37734488070853 280008005.317 0.23200506249652 270459539V92 0.95892686759399 28.6534V3.094 0.10.93835339399 28.6534V1.806 0.4318 499699399 28.6933V50449 0.23206982349399 28.6356290252 0.23287458699399 28.6353V31569 0.37785783199399 28.6353431569 0.37731755659399 28.635e631319 0.301237d7454528 20.0537V3006 0.12880826828061 34.8300V30154 0.27940281872729 2.264838746 0.4317477849 919 20.03562)01 0.431793e0419399 28.6105V60598 0.27940932479007 20.461e357397 0.2323V30081623 22.63541101 0.279441E4089403 28.635283.76 0.128363298878 2 11.297881.826 0.10836277709008 28.63587)0562 0.3773e536748843 2.2976740648 0.27941e96556840 20.0536560598 0.279e0441656368 34.68.3601133 0.75012486+02) 2353 3.616 0.43197427528599 28.6356431569 0.37747d770 4902 11.411287707 0.102e0444306056E-6. 778367418 0.2795691eV2E303 -6.7775410713 0.108752e2066056E-6.7770-1054( 0.1286-89632623 22.777eV9V533 0.12865097459632 2.264e65.317 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z81 78rillou i76514 78rillou i7651temratc! 0 pseudopotmeninalis not77 816emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont7614684 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforre98789794 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred98773012 - error( bfore)= 172186 -633 ( -04 12061632) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre195253illou i zont porin: 457 pat17701 =633 ( -04 1988E+02) 89408error(afn7 pat170 3343282E+000 0257> 0 o+Tr 8940 itera1te)= : Lagrange Multiplier tol0 once too high:.7356231791801927306050( 46......+Try us 0a smaller time 334pnamiactio +Gram-Schmidt be 0> 0 o+Tr Warnsi:thogionamiactio /pefo1nte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-81379 0.es:1697757074148 46.199eV)774 0.1294390.129439013.859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 64964071 22035986)0 0.1349422175071 2203837V01133 0.7501357144071 220370.12.767 0.75013691402930 2806742580553 0.10823311337451 28.4613V74256 0.3013e04976900 2065.715071( 0.12864875002930 280693e331830 0.27942750087505 200693eV50035 0.3011225117900 203573 9V406 0.37736671V67451 28.42.569V461 0.37730729296561 36.008eV2.56 0.43150496572925 2204595660598 0.27948424049652 270459335.317 0.2320621 462012 270773804.2 6 0.279E13452e0257 34.014eV7080 0.958974 4500257 34.014e 805 0.431-7631159399 28.6533290597 0.232095- e878 2 11.064369V461 0.37788177099399 28.635995045 0.37781080199399 28.6352530154 0.27945243029399 28.6351930252 0.23206665434 87 20.0537671319 0.30124543978970 20.053199V461 0.377eV5E463 919 20.0353V)01 0.43179631140713 28.6356290252 0.23271233459399 28.635395.317 0.2324148762623 22.613eV17397 0.2323V471517137 20.4114230588 0.2323e524462954 22.691eV70661 0.37791081009008 28.635e49V533 0.10834514682954 22.691eV)0648 0.27941988434 87 20.41170)0471 0.10827722862954 22.66454101 4 0.10.2601E587500 20.2640V)0 0.13496552600257 34.0495V7707 0.1020374E198528 20. 35eV31708 0.37731123050901 -6.764302V662 0.37732626314902 11.4116230588 0.-3538888567303 -6.7776080231 0.30157188200056E-6.7772-1060 0.75013569398528 20.7777740275 0.279d682892623 22.764572142( 0.1286-871873523 28.6353-81479 0.es:169775718777( 46.199eV)777 0.1294390.129439013.859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 476387505 200608eV9V533 0.1082416667071 220457e52.767 0.75013101037451 28.461eV80553 0.10823352337451 28.4614V9V461 0.3773e041E97864 2.65.705.317 0.2320660E202930 2806931380371 0.37731796849652 270659804.613 0.10812726978 39 203576V4.613 0.108121 177900 203570940275 0.377 1695920343 200415eV3.094 0.10.4778976900 20008811.826 0.1082850718900 20008045.317 0.232001)3441308 36.07.7170661 0.37731178661308 36.07.4V3.094 0.10.99492629399 28.678eV31569 0.37799379619399 28.678eV9V461 0.37795179537910 27.05392488 4 0.37791746859399 28.6649V3.094 0.10.91689474694 20.0536V)01 5 0.301864732E2387 20.053eV4.613 0.10884931699399 28.6351170661 0.377)3483834 87 20.0537V21319 0.30124216454528 20.0533631319 0.30121049794 87 20.0530V)01 2 0.12880t36372729 2.2649V00321 0.31473V68828061 34.812eV)0 0.1344t794062397 20.4613V31569 0.37752e29778843 2.2644V488 4 0.377349938878 2 11.297e 805 0.431549V9682954 22.691e11.826 0.10830526756840 20.053e0488 4 0.37727503419399 28.6645960598 0.27928266162954 22.6613V5V434 0.23221114019399 28.635338746 0.43120810668412 20.85.6850598 0.27947980815049 28.049e95045 0.3773178E798528 20. 354V488 4 0.37730277562954 22.634e967418 0.27960485847303 -6.7777V)01 5 0.2794-760156056E-6.777e-10713 0.10824V00326022E-6.777e867418 0.27917637468412 20.-59792142( 0.1286-871873523 28.6353-8159( 0.es:169779.019290 46.199eV)777 0545V)0 .129439013.859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 81054071 2204794 9V92 0.95880419110109 2004599850598 0.27943357162012 2706742180371 0.3773654255071 2203615480371 0.37731123312930 280693689V461 0.3773e054912930 280693e 6.76 0.12806679794 80 280693185045 0.37731686916500 270693e 805 0.43111462457131 20.0206V60598 0.279 1528549733 200415559V533 0.10820584337451 28.008804.613 0.10810405354382 2704593V01133 0.75011E51902930 280773895.317 0.23297702328061 34.865385.317 0.23297614668061 34.8653631319 0.30198508321618 20.0613V70661 0.37793757239399 28.6535V)01 5 0.30193233439399 28.6534 1.5 0 0.27991047674694 20.0537V)0 0.13488466359399 28.6640V31569 0.37737162868410 20.053811.826 0.10885810399399 28.6353531319 0.301237d18878 2 11.053e790252 0.23271eV349 919 20.035452.767 0.750771V6372729 2.277)34.767 0.75077842452411 20.2776340568 0.3774t75639 919 20.4613631319 0.301376932E2387 20.4113V9V533 0.10833e08486057E-6.0535100179 0.108e05 1E6840 20.053e07707 0.102e0443062954 22.68.287707 0.10227795920349 28.664567707 0.10227928500349 28.6643V2.032 0.10224391239399 28.661e390341 0.27948588328061 34. 533V)0 0.13496509668412 20.049eV)0562 0.3773455539 919 20.630e89V92 0.95881358498528 20. 350910957 0.279797460 4902 11.-315280588 0.-3534028574902 11.7774V00321 0.279d6e96486057E-6.764574.2 6 0.30149832986057E-6.755395.317 0.1286-871873523 28.6353-8169( 0.es:169779.1041E9 46.199eV)777 051294390.129439013.859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 503805071 2204798780371 0.37734359032341 2.6940V31569 0.37763724782012 2706745V1.806 0.43110654982012 2706741V488 4 0.37733316337451 28.4594 4V461 0.3773e03 1E6841 28.4594V5071( 0.12864974194 80 280693305.317 0.23206767967451 28.4537440275 0.377 1987757131 20.0205440275 0.377 1619520343 2004156 4V461 0.37730523341308 36.0086331830 0.2794 43E052315 2.459399V461 0.37730230296561 36.070910.5 0 0.27998895339399 28.661eV101 0.27998731699399 28.667311V461 0.37795895221618 20.0610V31830 0.27994336489403 28.6536V5071( 0.12892E51701618 20.0531V)01 0.43190288254528 20.041eV)091 0.27985710328061 34.8441V)01 2 0.12886907268412 20.0536V50449 0.23203850459399 28.635335.317 0.232841948e8833 -6.8306357397 0.23279686572729 2.264494.767 0.75077608549399 28.677317.767 0.75073858321618 20.005e49V533 0.10844 47179007 20.461e031319 0.30137590668412 20.4113 9V92 0.958334858878 2 11.297012.767 0.7503V0689E6840 20.053599V461 0.37730044920349 28.6593960598 0.279e0387920349 28.6592290252 0.23224185254528 20.661e85V434 0.23221462500257 34.0143V60581 0.90326222862954 22.6353V5480 0.37739530000257 34.014334V461 0.37730038019399 28.62795)01 2 0.12887 81834128 2.264384.2 6 0.301E0512024902 11.-31521060 0.75052432767303 -6.7774V3.094 0.279d6528687650 27.-49eV9V533 0.128695)7462954 22.75531101 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z81t Porin: 460 == CBrilliorunZont77ectmoesd80318 Porin: 460 == CBrilliorunZont77ectmoesd8031temratc! 0 pseudopotmeninalis not77 820emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont85871490 - error( bfore)= 172186 -633 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred84089412 - error( bfore)= 172186 -633 ( -04 1988E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforre81036684 - error( bfore)= 838287 -603 ( -04 12061632) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre873V32s4 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera1te)= : Lagrange Multiplier tol0 once too high:.730635eV11206050134120onamiactio0+Try us 0a smaller time 334pnamiactio +Gram-Schmidt be 0> 0 o+Tr Warnsi:thogionamiactio /pefo1nte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-8179( 0.es:169779.190319 46.199eV)777 0.1294390.129439013.859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 87857900 204 12031830 0.279444654E2388 2004593631319 0.3011392e290109 2004590560598 0.27946446967451 28.4727960598 0.2794625826E46 220361eV00321 0.3143e021468708 200459435045 0.37731980197864 2.65.3V5V434 0.2320694436900 2065.2240275 0.377 1986450151 20.0205V80553 0.10821774987505 200627034035 0.377 0528477130 27.053659V461 0.37730440402930 280053415071( 0.12860198337451 28.073eV4V461 0.37730102817451 28.0734970661 0.37731133087505 200773e0101 0.279971035e0257 34.0145V50449 0.232-2176620349 28.6533V60598 0.2798 491701618 20.0933V4.613 0.10889183219399 28.6492290597 0.23204766299399 28.63599)091 0.27986628979007 20.053e730154 0.279459284E2387 20.0533V30154 0.27947676278970 20.0532 6.76 0.1286484143 919 20.035665.317 0.232770 18178 2 11.07795)01 0.43175896949399 28.6776560598 0.27945125986057E-6.461e37707 0.102e724180623 22.635137707 0.102e6569147620 20.2979V9V461 0.377337906878 2 11.2971V31830 0.27937107717620 20.208819V461 0.37731924417620 20.208eV01167 0.75025497454528 20.661887707 0.10224160882729 2.661eV5480 0.37708e95862954 22.6354V9V533 0.10827103740713 28. 48eV65058 0.97040710226056E-6. 11eV65058 0.97054712299056E-6. 11eV7080 0.-0137748104902 11.-31577080 0.-0148516447303 -6.7773200321 0.279de735868410 20.264e77080 0.-0118735278970 20.7550V9V533 0.1286-871873523 28.6353-8189( 0.es:169779.275842 46.199eV)779 0.1294390.129439013.859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 858649652 2704014V60598 0.279 4549354382 270314eV5V434 0.2320407357071 220457295045 0.3773407355071 220457295045 0.37733459687130 27.06.6V3.094 0.10.4625086E46 220361e53.616 0.43106624932341 2.6141V65058 0.97083944402930 280693134035 0.377 2187557131 20.020894035 0.377 2187557131 20.020894035 0.377 0680172925 220459899035 0.377 0680172925 220459899035 0.377 0411754382 2704593V4.613 0.10810061632451 28.073eV5071( 0.12897779200257 34.014592071( 0.12897779200257 34.014592071( 0.12889812452411 20.264e49V461 0.37788976072929 28.649214.613 0.10886771517137 20.0536V)01 5 0.30186771517137 20.0536V)01 5 0.30186117289736 20.053435045 0.3778564180623 22.053307707 0.1028019663 919 20.035804.2 6 0.2798019662 919 20.035804.2 6 0.27978178882729 2.264274.767 0.75077887021618 20.0059V5V434 0.23252871159399 28.635980.806 0.43152572048843 2.264491.826 0.10836788740654 22.635383.76 0.12836416428060 34.635309V92 0.95833503309008 28.6352V3.094 0.10.33503200257 34.6352V3.094 0.10.28eV0962954 22.6647560598 0.27928eV0952954 22.6647560598 0.27916430399399 28. 483960598 0.2794622445 919 20.630e11.826 0.1084 459487056E-6. 110 3.616 0.43152260277056E-6. 110 3.616 0.-014683E432303 -6.7772-10275 0.2794683E812303 -6.7772-10275 0.279 01009008 28.777e200321 0.279d73V53E2387 20.-59729V533 0.1286-871873523 28.6353-8199( 0.es:169779.464373 46.199eV)779 01V300150.129439013.859eV)0 0.8u )0 04551E+01 0.136545V)0 5458E+01 ( 34.115eV)0 0)0 53d7749652 27041162)0562 0.37731eV0982012 270699E680562 0.37731538277130 27.008e79V461 0.3773e46015071 2203830680371 0.37736640287505 200677365.317 0.23203449268708 2004655 3.616 0.43106610987505 200693eV60598 0.27942831016500 270693eV01133 0.7501244835071 220331865.317 0.23206335002930 280653eV2.56 0.43150806477130 27.008402.56 0.43150708202930 280008e 9V406 0.37734488070853 280008005.317 0.2320050628900 20008539V92 0.95892686759399 28.6534V3.094 0.10.93835339399 28.6534V1.806 0.4318 499699399 28.6933V50449 0.23206982349399 28.6356290252 0.23287458689736 20.0533V31569 0.37785783199399 28.6353431569 0.37731755659399 28.635e631319 0.301237d7454528 20.0537V3006 0.12880826794 87 20.0530V30154 0.27940281880257 34.064838746 0.4317477849 919 20.03562)01 0.431793e0419399 28.6105V60598 0.27940932489403 28.661e357397 0.2323V30080623 22.63541101 0.279441E4089403 28.635283.76 0.12836329840654 22.635881.826 0.10836277400257 34.63587)0562 0.3773e536762954 22.691eV40648 0.27941e96400257 34.6536560598 0.279e0441662954 22.68.3601133 0.75012485452411 20.2353 3.616 0.4319742747E599 28.6356431569 0.37747d772 4902 11.411287707 0.102e0444277056E-6. 778367418 0.2795691e897303 -6.7775410713 0.108752e2136056E-6.7770-1054( 0.1286-89632623 22.777eV9V533 0.12865097459632 2.264e65.317 0.1286-871873523 28.6353-8209( 0.es:169779.446503 46.199eV)779 01V308746.129439013.859eV)0 0.8u )0 04551E+01 0.136545V)0 5458E+01 ( 34.115eV)0 0)0 535545071 2204135V)01 5 0.30113465172925 2203088180562 0.377310 1587130 27.0081V1.806 0.43110758699392 2706745V4.613 0.10810758699392 2706745V4.613 0.10810686312930 2806619740598 0.27942894137451 28.4590V01167 0.7502274E052315 2.3576V)0 0.1349274E052315 2.3576V)0 0.13492745887505 2006932V488 4 0.37730875978 39 206145V31830 0.279407824E2388 20079.4470661 0.3773141E462388 20079.4370661 0.3773141E462388 20079.4370661 0.37790211880257 34.0401390597 0.23209081070257 34.0403420597 0.23209081070257 34.0403420597 0.23208513568410 20.053e52.767 0.75026t63587650 27.0084430252 0.232066738878 2 11.053e290252 0.232866738178 2 11.053e290252 0.23282665534 87 20.0534V31830 0.27902221 14 87 20.0533V50449 0.23201493594 87 20.0531V3001 0.2794 493584 87 20.0531V3001 0.2794014625 919 20.035801.826 0.1084 611686057E-6.4610480371 0.3773881E42623 22.635380.806 0.4315281E42623 22.635380.806 0.43152189958843 2.264eV)0648 0.27946308740654 22.6358V3.094 0.10.341808878 2 11.2972960598 0.279e41808178 2 11.2972960598 0.279e21398E6840 20.0538V488 4 0.37792807634128 2.264e 6.76 0.12866284567303 -6. 13eV50035 0.30166284377303 -6. 13eV50035 0.30142486487303 -6. 131-1060 0.75079053536056E-6.777154.2 6 0.3014037d452411 20.777822.2 6 0.3014037d452411 20.777822.2 6 0.30143366858843 2.-31eV5480 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z82t Porin: 460 == CBrilliorunZont781 822 Porin: 460 == CBrilliorunZont781 82 78rillou i76524emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon5352e094 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforrede4102s4 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred22607412 - error( bfore)= 873240 -603 ( -04 1988E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforre1016V2E30 - error( bfore)= 873240 -603 ( -04 1988E+02) 89408error(afn)= 870 3343282E+000 0257> 0 o+Tr 8940 itera1te)= : Lagrange Multiplier tol0 once too high:.7 133V501784880080/peforrrrrrrrrr+Try us 0a smaller time 334pnamiactio +Gram-Schmidt be 0> 0 o+Tr Warnsi:thogionamiactio /pefo1nte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1te)= : Lagrange Multiplier tol0 once too high:.753775549564045212943forrrrrrrrrr+Try us 0a smaller time 334pnamiactio +Gram-Schmidt be 0> 0 o+Tr Warnsi:thogionamiactio /pefo1nte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-8219( 0.es:169779.5V4437 46.199eV)779 013.08746.129439013.859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 370520343 20049.10401 5 0.301134 - 87130 27.0087V74256 0.301310 1577130 27.0081V1.806 0.43110758699392 2706745V4.613 0.10810758699392 2706745V4.613 0.10810686302930 2806619740598 0.27942894137451 28.4590V01167 0.7502274E052315 2.3576V)0 0.1349274E052315 2.3576V)0 0.13492745878 39 203572V488 4 0.37730875978 39 206145V31830 0.279407824E2388 20079.4470661 0.3773141E462388 20079.4370661 0.3773141E462388 20079.4370661 0.37790211880257 34.0401390597 0.23209081070257 34.0403420597 0.23209081070257 34.0403420597 0.23208513568410 20.053e52.767 0.75026t634E2387 20.0534430252 0.232066738878 2 11.053e290252 0.232866738178 2 11.053e290252 0.23282665554528 20.0534V31830 0.279022215e8833 -6.8303V50449 0.23201493594 87 20.0531V3001 0.2794 493594 87 20.0531V3001 0.2794014629 919 20.035801.826 0.1084 611686057E-6.4610480371 0.3773881E42623 22.635380.806 0.4315281E42623 22.635380.806 0.43152189958843 2.264eV)0648 0.279463087878 2 11.2978V3.094 0.10.341808178 2 11.2972960598 0.279e41808178 2 11.2972960598 0.279e21398E6840 20.0538V488 4 0.37792807684128 2.264e 6.76 0.12866284467303 -6. 13eV50035 0.30166284467303 -6. 13eV50035 0.30142486397303 -6. 131-1060 0.75079053506056E-6.777154.2 6 0.3014037d452411 20.777822.2 6 0.30140372+02) 777822.2 6 0.30143366858843 2.-31eV5480 0.1286-871873523 28.6353-8229( 0.es:169779.617960 46.199eV)779 0.1294390.129439013.859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 670468708 2004599V5V434 0.2320421E937451 28.487e89V92 0.95880538277130 27.008e79V461 0.3773e460177130 27.0080680371 0.37736640287505 200677365.317 0.23203449268708 2004655 3.616 0.43106610987505 200693eV60598 0.27942831016500 270693eV01133 0.7501244835071 220331865.317 0.23206335002930 280653eV2.56 0.43150806477130 27.008402.56 0.43150708202930 280008e 9V406 0.37734488070853 280008005.317 0.23200506249652 270459539V92 0.95892686726022E-6.0354V3.094 0.10.93835339399 28.6534V1.806 0.4318 499701618 20.0933V50449 0.23206982349399 28.6356290252 0.23287458689736 20.0533V31569 0.37785783159399 28.6353431569 0.37731755659399 28.635e631319 0.301237d7454528 20.0537V3006 0.12880826828061 34.8300V30154 0.27940281872729 2.264838746 0.43174778472729 2.26462)01 0.431793e0419399 28.6105V60598 0.27940932489403 28.661e357397 0.2323V30080623 22.63541101 0.279441E4074911 20.053283.76 0.12836329840654 22.635881.826 0.10836277400257 34.63587)0562 0.3773e536762954 22.691eV40648 0.27941e96556840 20.0536560598 0.279e0441656368 34.68.3601133 0.75012486+02) 2353 3.616 0.4319742753E599 28.6356431569 0.37747d77134902 11.411287707 0.102e0444167056E-6. 778367418 0.2795691e847303 -6.7775410713 0.108752e2106056E-6.7770-1054( 0.1286-89632623 22.777eV9V533 0.12865097459632 2.264e65.317 0.1286-871873523 28.6353-8239( 0.es:169779.7034V3 46.199eV)779 0.1294390.129439013.859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 858649652 2704014V60598 0.279 4858649652 2704014V60598 0.279 407357071 220457295045 0.3773407355071 220457295045 0.37733459687130 27.06.6V3.094 0.10.4625086E46 220361e53.616 0.43106624932341 2.6141V65058 0.97083944402930 280693134035 0.377 2187557131 20.020894035 0.377 2187557131 20.020894035 0.377 0680172925 220459899035 0.377 0680172925 220459899035 0.377 0411754382 2704593V4.613 0.10810061632451 28.073eV5071( 0.12897779309008 28.014592071( 0.12897779200257 34.014592071( 0.12889812452411 20.264e49V461 0.37788976072929 28.649214.613 0.1088677160623 22.0536V)01 5 0.30186771517137 20.0536V)01 5 0.30186117217137 20.053435045 0.3778564180623 22.053307707 0.1028019663 919 20.035804.2 6 0.2798019663 919 20.035804.2 6 0.27978178880257 34.064274.767 0.750778870178 2 11.0779V5V434 0.23252871164911 20.053980.806 0.4315257208623 22.635491.826 0.10836788728060 34.635383.76 0.128364164878 2 11.297309V92 0.95833503200257 34.6352V3.094 0.10.33503280257 34.6352V3.094 0.10.28eV0987500 20.2647560598 0.27928eV0987500 20.2647560598 0.27916430468412 20. 483960598 0.2794622445 919 20.630e11.826 0.1084 459314902 11.4110 3.616 0.43152260167056E-6. 110 3.616 0.-014683E684128 2.7772-10275 0.2794683E067303 -6.7772-10275 0.279 01009008 28.777e200321 0.279d73V53E2387 20.-59729V533 0.1286-871873523 28.6353-8249( 0.es:169779.7E4026 46.199eV)774 0.1294390.129439013.859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 996387505 200408811.826 0.1082 878687814 2.4012031830 0.2794392e287130 27.0080560598 0.27946446962012 2706747960598 0.27946258287505 200661eV00321 0.3143e0214E6841 28.459435045 0.37731980137451 28.4593V5V434 0.23206944310109 2004592240275 0.377 1986450151 20.0205V80553 0.10821774987505 200627034035 0.377 0528477130 27.053659V461 0.37730440402930 280053415071( 0.12860198337451 28.073eV4V461 0.37730102817451 28.0734970661 0.37731133061308 36.07.e0101 0.27997103539399 28.6615V50449 0.232-2176620349 28.6533V60598 0.2798 491701618 20.0933V4.613 0.10889183219399 28.6492290597 0.23204766259399 28.63599)091 0.27986628979007 20.053e730154 0.27945928399399 28.6353V30154 0.27947676248060 34.8302 6.76 0.1286484143 919 20.035665.317 0.232770 1801618 20.07795)01 0.43175896949399 28.6776560598 0.27945125686057E-6.461e37707 0.102e724180623 22.635137707 0.102e6569128060 34.6353V9V461 0.377337906178 2 11.2971V31830 0.27937107717620 20.208819V461 0.37731924417620 20.208eV01167 0.75025497487500 20.261887707 0.102241608178 2 11.661eV5480 0.37708e95862954 22.6354V9V533 0.1082710375 919 20.648eV65058 0.97040710134902 11.411eV65058 0.97054712187303 -6. 13eV7080 0.-0137748147303 -6.731577080 0.-0148516397303 -6.7773200321 0.279de735868410 20.264e77080 0.-0118735278970 20.7550V9V533 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z82temratc! 0 pseudopotmeninalis not77 826emratc! 0 pseudopotmeninalis not77 82t Porin: 460 == CBrilliorunZont77ectmoesd80328emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont0483E412 - error( bfore)= 873240 -603 ( -04 1988E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred93209412 - error( bfore)= 172186 -633 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred98057412 - error( bfore)= 172186 -633 ( -04 1988E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforre191121490 - error( bfore)= 172186 -633 ( -04 1998E+02) 89408error(afn)= 170 3343282E+000 0257> 0 o+Tr 8940 itera1te)= : Lagrange Multiplier tol0 once too high:.739224601456250875s4 0onamiactior+Try us 0a smaller time 334pnamiactio +Gram-Schmidt be 0> 0 o+Tr Warnsi:thogionamiactio /pefo1nte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-8259( 0.es:169779.874558 46.199eV)774 0.1294390.129439013.859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 858187814 2.4014370661 0.37734751632451 28.403134035 0.377 3724782012 2706745V1.806 0.43110654987505 2006773V488 4 0.37733316337451 28.4594 4V461 0.3773e03 187505 2006934V5071( 0.12864974194 80 280693305.317 0.23206767967451 28.4537440275 0.377 1987757131 20.0205440275 0.377 1619520343 2004156 4V461 0.37730523354382 2704596331830 0.2794 43E052315 2.459399V461 0.37730230241308 36.07.910.5 0 0.27998895339399 28.661eV101 0.27998731679399 28.661311V461 0.37795895221618 20.0610V31830 0.27994336479399 28.6536V5071( 0.12892E51719399 28.6531V)01 0.43190288254528 20.041eV)091 0.27985710328061 34.8441V)01 2 0.12886907117137 20.0536V50449 0.23203850459399 28.635335.317 0.232841948e8833 -6.8306357397 0.23279686572729 2.264494.767 0.75077608539399 28.677317.767 0.75073858321618 20.005e49V533 0.10844 47189403 28.661e031319 0.30137590668412 20.4113 9V92 0.958334858878 2 11.297012.767 0.7503V0689E6840 20.053599V461 0.37730044920349 28.6593960598 0.279e0387920349 28.6592290252 0.23224185254528 20.661e85V434 0.23221462328061 34. 533V60581 0.90326222862954 22.6353V5480 0.37739530668412 20.85.334V461 0.37730038019399 28.62795)01 2 0.12887 81067303 -6.264384.2 6 0.301E05120 4902 11.-31521060 0.75052432712303 -6.7774V3.094 0.279d6528687650 27.-49eV9V533 0.128695)7462954 22.75531101 0.1286-871873523 28.6353-8269( 0.es:1697308754649 46.199eV)774 0545V)0 .129439013.859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 5533778841 28.428eV2.56 0.43155261577130 27.4135280371 0.37736688241308 36.674249V533 0.1081068515071 220361e65.317 0.23203311302930 2806612530154 0.2791315V387505 200693785045 0.37731857367451 28.4539V01167 0.75022645241308 36.643415071( 0.12862202037451 28.437124035 0.377 2134657131 20.0207V5071( 0.12860502352315 2.4595 1.5 0 0.27940088657131 20.0734560598 0.27940053562012 2707733V488 4 0.37796402479399 28.6612V4.613 0.10893021500257 34.0141380371 0.37794710468412 20.2353V4.613 0.10894024679399 28.653583.76 0.12892E40259399 28.65337488 4 0.377910198878 2 11.0647290597 0.2320938408623 22.09331101 0.27988702280257 34.0403V)0 0.13481E44759399 28.6353100179 0.10886d74517137 20.0534V)0 0.1348 19863 919 20.0210V31830 0.27972003000257 34.190e11.826 0.108710698178 2 11.190413.616 0.4315264180623 22.4610467555 0.10828530659399 28.635319V461 0.377333048878 2 11.2970631319 0.30130e85317620 20.20831101 0.279e0336962954 22.68.3V74256 0.30127147268412 20.6643V60581 0.90326928868412 20.6643 6.76 0.12823274089403 28.2640V31830 0.27947571868412 20. 488530154 0.27916152162954 22.6483950275 0.377 142409 919 20.630109V92 0.958965714684 9 28.63562488 4 0.3775417465s4 2 28.6773470275 0.279 192614902 11.-31383.094 0.279d8150587650 27.-49942.2 6 0.301262d9802954 22.7557740275 0.1286-871873523 28.6353-8279( 0.es:16973088eV260 46.199eV)777 051294390.129439013.859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 53V7649652 2704115V)01 5 0.30113853049652 27040844 035 0.377 3767402930 2806744631319 0.30113695852930 2806742680371 0.37736293087505 200661179V461 0.3773e127147505 2006937V5V434 0.2320691216900 2065.eV21313 0.43131784052315 2.357e730154 0.279 2167737451 28.422849V533 0.10811949567451 28.42.565.317 0.23208401041308 36.0081390597 0.23211E56017451 28.0739090597 0.23211060857131 20.07337488 4 0.37797769398528 20.6615V488 4 0.37797640988528 20.66101488 4 0.3779744 839399 28.6539650449 0.232-281E020349 28.6533V50449 0.232-2203340349 28.653099V461 0.37790487626022E-6.047326V461 0.37790246328061 34.844559V533 0.10888637626022E-6.047129V461 0.3778839718623 22.0930V50449 0.23204235452411 20.02191101 0.27981284734 87 20.0531 4V461 0.37772326948843 2.2947265058 0.97041677801618 20.1945V4.613 0.10840129489403 28.6359667555 0.10828146440654 22.63583488 4 0.37735882080257 34.6356V3.094 0.10.32582489403 28.2088V3.094 0.10.27788787500 20.2645374256 0.30127545787500 20.264515071( 0.12826814399399 28. 797970252 0.23224558854528 20.66162)0562 0.37739658979007 20.85.34 035 0.377 0440882729 2.653013.616 0.43194714484128 2.264eV488 4 0.37780e85712303 -6. 28eV3.76 0.1289249092E30 +015210275 0.279 216934902 11.-313867418 0.27917886759399 28.-49865.317 0.3012294143 919 20.7556V9V533 0.1286-871873523 28.6353-8289( 0.es:1697308905190 46.199eV)777 0.1294390.129439013.859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 5369241308 36.417822.2 6 0.30113821132451 28.4034370661 0.37733V68941308 36.674795045 0.37733V68931308 36.674795045 0.37733224697864 2.65.981.826 0.108130659E6841 28.4595V74256 0.3013e03 947505 2006934301167 0.75022847878 39 203579265058 0.97019836987505 200627215071( 0.12869836987505 200627215071( 0.12860434992315 2.4593931830 0.2794 434992315 2.4593931830 0.2794 512941308 36.07.4621830 0.2794 512941308 36.07.4621830 0.27997978588528 20.6616621830 0.27993507099399 28.69344 035 0.377-2814079399 28.6532V31569 0.377926789E6840 20.6532 4V461 0.37789168728060 34.649224V461 0.37789168738060 34.649224V461 0.3778237d626022E-6.047045.317 0.23288207128060 34.64902488 4 0.37781101034 87 20.0531780371 0.37781101134 87 20.053177.767 0.75073464679399 28.601229.767 0.750732622178 2 11.19091101 0.279e4608689736 20.1320381319 0.30137 67074911 20.0531V31830 0.27935549900257 34.6356V50449 0.232349076178 2 11.29749)091 0.27929112987500 20.26491101 0.27929112967500 20.26491101 0.279238798878 2 11.269eV9V533 0.27922176454528 20.269037707 0.10222176454528 20.269037707 0.10220898182729 2.653686.76 0.1286672+067303 -6. 13e11.826 0.10866719937303 -6. 13e11.826 0.279d73V3187303 -6.-014V31569 0.279d73V3257303 -6.-014V31569 0.279d7072189403 28.-49641.826 0.27930410398528 20.7934V101 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z82temratc! 0 pseudopotmeninalis not77 830emratc! 0 pseudopotmeninalis not77 83t Porin: 460 == CBrilliorunZont781 832emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont98112E30 - error( bfore)= 172186 -633 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred9367484 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre88631394 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforre94858394 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afn)= 870 3343282E+000 0257> 0 o+Tr 8940 itera1te)= : Lagrange Multiplier tol0 once too high:.733437248872213902s4 0onamiactior+Try us 0a smaller time 334pnamiactio +Gram-Schmidt be 0> 0 o+Tr Warnsi:thogionamiactio /pefo1nte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1te)= : Lagrange Multiplier tol0 once too high:.735279147988240367s4 08namiactior+Try us 0a smaller time 334pnamiactio +Gram-Schmidt be 0> 0 o+Tr Warnsi:thogionamiactio /pefo1nte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-8299( 0.es:1697308990721 46.199eV)777 0.1294390.129439013.859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 878578 39 204 12031830 0.279444654E2388 2004593631319 0.3011392e337451 28.4830V50449 0.23246446967451 28.4727960598 0.27946258287505 200661eV00321 0.3143e021468708 200459435045 0.37731980137451 28.4593V5V434 0.23206944310109 2004592240275 0.377 1986450151 20.0205V80553 0.10821774987505 200627034035 0.377 0528477130 27.053659V461 0.37730440402930 280053415071( 0.12860198337451 28.073eV4V461 0.37730102817451 28.0734970661 0.37731133061308 36.07.e0101 0.27997103539399 28.6615V50449 0.232-2176620349 28.6533V60598 0.2798 491701618 20.0933V4.613 0.10889183201618 20.0932290597 0.23204766249399 28.63599)091 0.27986628979007 20.053e730154 0.2794592840623 22.0533V30154 0.279476762878 2 11.0532 6.76 0.1286484143 919 20.035665.317 0.232770 18178 2 11.07795)01 0.43175896949399 28.6776560598 0.27945125686057E-6.461e37707 0.102e7241400257 34.635137707 0.102e6569140654 22.6353V9V461 0.37733790640654 22.6351V31830 0.27937107720349 28.659819V461 0.37731924456840 20.0536V01167 0.75025497462954 22.661887707 0.10224160882729 2.661eV5480 0.37708e95862954 22.6354V9V533 0.10827103740713 28. 48eV65058 0.97040710334902 11.411eV65058 0.97054712127303 -6. 13eV7080 0.-0137748147303 -6.731577080 0.-0148516487303 -6.7773200321 0.279de735868410 20.264e77080 0.-0118735278970 20.7550V9V533 0.1286-871873523 28.6353-8309( 0.es:16973140V)254 46.199eV)777 01V300150.129439013.859eV)0 0.8u )0 04551E+01 0.136545V)0 5458E+01 ( 34.115eV)0 0)0 647757131 20.0918641830 0.27944440420343 20049.2931830 0.27943V38657131 20.4726300321 0.3143e696367451 28.4722V)0 0.1349337136E46 2203612V74256 0.3013e049794 80 2806935140598 0.27942875047505 200693035.317 0.23206790087505 200643eV50035 0.30112 62287505 200635345071( 0.12869967649652 270020565071( 0.12860176296561 36.098eV2.56 0.43158405572925 2204593631319 0.30158424517135 2.459365.317 0.23200216462012 270773804.2 6 0.279973438e0257 34.014439V92 0.95897d22609008 28.0144231569 0.37792636126022E-6.0352090597 0.2320951463 919 20.093369V461 0.37788177017137 20.0539950449 0.23203450159399 28.6352530154 0.27985793068410 20.053eV2.56 0.43183E65434 87 20.05376488 4 0.3778114613 919 20.021199V461 0.377eV589949399 28.611e031319 0.30179631159399 28.0356667555 0.1087863049 919 20.0353970252 0.2324 8743 919 20.11128488 4 0.37738416589736 20.1324V50449 0.23235504487500 20.2356V80371 0.37733453700257 34.6356390597 0.23234531eV0257 34.635eV)0648 0.2794t988699399 28.0537074256 0.30127722858843 2.2645440275 0.37726002587500 20.2640V)0 0.13496583500257 34.04.5V50035 0.3011374129 919 20.6307V)091 0.279848631394 3 -6.264329.767 0.75062026314902 11.411689V533 0.12858888506056E-6.711602.2 6 0.30157180334902 11.-222V)0 0.30143869398528 20.-357740275 0.301465717878 2 11.764572142( 0.1286-871873523 28.6353-8319( 0.es:16973141 1784 46.199eV)777 01V308746.129439013.859eV)0 0.8u )0 04551E+01 0.136545V)0 5458E+01 ( 34.115eV)0 0)0 380831308 36.693eV60598 0.27944232757131 20.0537280371 0.3773656996E46 2203617290597 0.232eV68644E46 2203613460597 0.232eV68643E46 2203613460597 0.232eV09606900 2065.6V21313 0.43131787867451 28.4537V5071( 0.12864557552315 2.3571V65058 0.97083557552315 2.3571V65058 0.97083274537451 28.4374070661 0.37731469462388 20079.405.317 0.23200505817451 28.08n535.317 0.23200500341308 36.008815.317 0.23200500341308 36.008815.317 0.23293863699399 28.693534035 0.377-2170059399 28.6533370661 0.37792170049399 28.6533370661 0.37789241e91618 20.0932V3006 0.1288V386201618 20.0930250449 0.23204779679007 20.053eV00321 0.31404779669007 20.053eV00321 0.3140e721452411 20.0217V30154 0.27947 49172411 20.0213000321 0.31404389352411 20.021145.317 0.23284389382411 20.021145.317 0.23279369801618 20.0155 3.616 0.43140743689403 28.66108488 4 0.37738631100257 34.6355V101 0.27938631180257 34.6355V101 0.27937686916507 34.6352V74256 0.30132249162954 22.68.7V)0 0.13429973756840 20.05315)0 0.13429973686840 20.05315)0 0.13427939367500 20.2646031319 0.30113376556840 20.035639V406 0.377344861E6840 20.021e09V406 0.37734486156840 20.021e09V406 0.37780806622303 -6. 28eV7080 0.-0148106289902 11.-224000321 0.279d1141189403 28.-39 10321 0.279d1141189403 28.-39 10321 0.279d4416162954 22.777e23142( 0.1286-871873523 28.6353-8329( 0.es:1697314247313 46.199eV)779 013.08746.129439013.859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 380831308 36.693eV60598 0.27944349901308 36.693049V533 0.1081066996E46 2203617290597 0.232eV68643E46 2203613460597 0.232eV68642E46 2203613460597 0.232eV09606900 2065.6V21313 0.4313178782E46 2203537V5071( 0.12864557587505 2006431V65058 0.97083557552315 2.3571V65058 0.97083274537451 28.4374070661 0.37731469462388 20079.405.317 0.23200505817451 28.08n535.317 0.23200500341308 36.008815.317 0.23200500341308 36.008815.317 0.23293863699399 28.693534035 0.377-2170059399 28.6533370661 0.37792170039399 28.6533370661 0.37789241e80257 34.0402V3006 0.1288V386201618 20.0930250449 0.23204779679007 20.053eV00321 0.31404779517137 20.053eV00321 0.3140e722072411 20.0217V30154 0.27947 49148060 34.8303000321 0.31404389352411 20.021145.317 0.23284389382411 20.021145.317 0.23279369819399 28.6105 3.616 0.43140743679007 20.46108488 4 0.37738631180257 34.6355V101 0.27938631170257 34.6355V101 0.27937686800257 34.6352V74256 0.30132249156840 20.08.7V)0 0.13429973699399 28.05315)0 0.13429973699399 28.05315)0 0.13427939389403 28.2646031319 0.301133765178 2 11.235639V406 0.37734486199399 28.021e09V406 0.37734486179399 28.021e09V406 0.37780806862303 -6. 28eV7080 0.-0148106299902 11.-224000321 0.279d1141189403 28.-39 10321 0.279d1141189403 28.-39 10321 0.279d4416162954 22.777e23142( 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z83 78rillou i76534 78rillou i7653temratc! 0 pseudopotmeninalis not77 836emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont00745412 - error( bfore)= 873240 -603 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforre12941E412 - error( bfore)= 873240 -603 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred02418412 - error( bfore)= 873240 -603 ( -04 1988E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforre99764694 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afn)= 870 3343282E+000 0257> 0 o+Tr 8940 itera1= 870 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-8339( 0.es:1697314332844 46.199eV)779 0.1294390.129439013.859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 647731308 36.6938641830 0.279445813E2388 2004596570661 0.37733V38657131 20.4726300321 0.3143e696367451 28.4722V)0 0.13493371437451 28.4612V74256 0.3013e04976900 2065.515071( 0.12862875047505 200693035.317 0.23206790052315 2.357eV50035 0.30112 62278 39 20335345071( 0.12869967649652 270020565071( 0.12860176296561 36.098eV2.56 0.43158405537451 28.0593631319 0.30158424517135 2.459365.317 0.23200216461308 36.07.804.2 6 0.27997343859399 28.614439V92 0.95897d22619399 28.6144231569 0.37792636126022E-6.0352090597 0.2320951463 919 20.093369V461 0.37788177017137 20.0539950449 0.23203450159399 28.6352530154 0.27985793029399 28.635eV2.56 0.43183E65472411 20.02176488 4 0.3778114613 919 20.021199V461 0.377eV58993 919 20.035e031319 0.30179631149399 28.6116667555 0.10878630472729 2.2643970252 0.2324 8743 919 20.11128488 4 0.37738416589736 20.1324V50449 0.23235504487500 20.2356V80371 0.37733453700257 34.6356390597 0.23234531e87500 20.235eV)0648 0.2794t988686840 20.0537074256 0.30127722867500 20.2645440275 0.37726002589403 28.2640V)0 0.13496583500257 34.04.5V50035 0.30113741287500 20.2307V)091 0.279848631794 3 -6.264329.767 0.75062026214902 11.411689V533 0.12858888456056E-6.711602.2 6 0.30157180324902 11.-222V)0 0.30143869398528 20.-357740275 0.301465717878 2 11.764572142( 0.1286-871873523 28.6353-8349( 0.es:1697314418374 46.199eV)779 0.1294390.129439013.859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 055178 39 204 17260598 0.279444654E2388 2004593631319 0.3011392e277130 27.0080560598 0.27946446941308 36.6747960598 0.27946258287505 200661eV00321 0.3143e0214E6841 28.459435045 0.37731980137451 28.4593V5V434 0.23206944310109 2004592240275 0.377 1986450151 20.0205V80553 0.10821774987505 200627034035 0.377 0528477130 27.053659V461 0.37730440402930 280053415V461 0.37730198337451 28.073eV4V461 0.37730102817451 28.0734970661 0.37731133061308 36.07.e0101 0.27997103539399 28.6615V50449 0.232-2176620349 28.6533V60598 0.2798 491719399 28.6493V4.613 0.10889183201618 20.0932290597 0.23204766259399 28.63599)091 0.27986628979007 20.053e730154 0.2794592840623 22.0533V30154 0.27947676278970 20.0532 6.76 0.12864841449399 28.611665.317 0.232770 1801618 20.07795)01 0.43175896949399 28.6776560598 0.27945125658843 2.261e37707 0.102e7241400257 34.635137707 0.102e6569140654 22.6353V9V461 0.377337906878 2 11.2971V31830 0.27937107720349 28.659819V461 0.37731924456840 20.0536V01167 0.75025497487500 20.261887707 0.10224160807500 20.261eV5480 0.37708e95862954 22.6354V9V533 0.1082710375 919 20.648eV65058 0.97040710284902 11.411eV65058 0.97054712047303 -6. 13eV7080 0.-0137748067303 -6.731577080 0.-0148516457303 -6.7773200321 0.279de735868410 20.264e77080 0.-0118735278970 20.7550V9V533 0.1286-871873523 28.6353-8359( 0.es:1697314503903 46.199eV)779 0.1294390.129439013.859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 530896E46 220411383.094 0.27944821141308 36.4034370661 0.37733V68941308 36.674795045 0.37733V68941308 36.674795045 0.37733224600109 200459981.826 0.108130659E6841 28.4595V74256 0.3013e03 947505 2006934301167 0.75022847878 39 203579265058 0.97019836987505 200627215071( 0.12869836987505 200627215071( 0.12860434992315 2.4593931830 0.2794 434992315 2.4593931830 0.2794 512941308 36.07.4621830 0.2794 512941308 36.07.4621830 0.27997978588528 20.6616621830 0.27993507668412 20.69344 035 0.377-2814079399 28.6532V31569 0.37792678468412 20.2352 4V461 0.37789168728060 34.649224V461 0.37789168738060 34.649224V461 0.3778237d626022E-6.047045.317 0.23288207154528 20.04102488 4 0.37781101172411 20.021177.767 0.75081101134 87 20.053177.767 0.75073464634 87 20.001229.767 0.750732622178 2 11.19091101 0.279e4608600257 34.6350381319 0.30137 67010257 34.6351V31830 0.2793555E+02) 6356V50449 0.23234907500257 34.63549)091 0.27929112987500 20.26491101 0.27929112957500 20.26491101 0.279238798878 2 11.269eV9V533 0.27922176462954 22.661037707 0.10222176462954 22.661037707 0.10220898268412 20.653686.76 0.1286671erro303 -6. 13e11.826 0.1086671982o303 -6. 13e11.826 0.279d73V312E303 -6.-014V31569 0.279d73V321E303 -6.-014V31569 0.279d7072187650 27.-49641.826 0.27930410362954 22.7554V101 0.1286-871873523 28.6353-8369( 0.es:1697314589436 46.199eV)774 0.1294390.129439013.859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 5446532451 28.4270V4.613 0.10815691287505 20041782)0562 0.377353V7517135 2.4115V)01 5 0.30113767452315 2.3744631319 0.30113695852930 2806742680371 0.3773629306E46 220361179V461 0.3773691216900 2065.eV21313 0.43131784052930 280657e730154 0.279 2167450151 20.020849V533 0.10811949537451 28.422565.317 0.23208401041308 36.0081390597 0.23211E56017451 28.0739090597 0.23211060857131 20.07337488 4 0.37797769398528 20.6615V488 4 0.37797640988528 20.66101488 4 0.3779744 820349 28.6539650449 0.232-281E019399 28.6533V50449 0.232-2203339399 28.653099V461 0.37790487654528 20.041326V461 0.37790246591618 20.093559V533 0.10888637654528 20.041129V461 0.377883971878 2 11.0640V50449 0.23204235482411 20.02191101 0.27981284734 87 20.0531 4V461 0.3777232693 919 20.1947265058 0.97041677800257 34.6945V4.613 0.10840129489403 28.6359667555 0.108281464878 2 11.29783488 4 0.37735882087500 20.2356V3.094 0.10.32582489403 28.2088V3.094 0.10.27788787500 20.2645374256 0.30127545767500 20.264515071( 0.12826814399399 28. 797970252 0.23224558854528 20.66162)0562 0.37739658989403 28.25.34 035 0.377 0440968412 20.653013.616 0.43194714362303 -6. 28eV488 4 0.37780e8560E303 -6. 28eV3.76 0.1289249311490 015210275 0.279 216914902 11.-313867418 0.27917886759399 28.-49865.317 0.3012294143 919 20.7556V9V533 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z83t Porin: 460 == CBrilliorunZont77ectmoesd80338 Porin: 460 == CBrilliorunZont77ectmoesd8033temratc! 0 pseudopotmeninalis not77 840emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon700402E30 - error( bfore)= 172186 -633 ( -04 1988E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforred99398412 - error( bfore)= 172186 -633 ( -04 12061632) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre107127412 - error( bfore)= 172186 -633 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforre- e749412 - error( bfore)= 172186 -633 ( -04 1998E+02) 89408error(afn)= 170 3343282E+000 0257> 0 o+Tr 8940 itera1te)= : Lagrange Multiplier tol0 once too high:.72080767992 287154-00onamiactior+Try us 0a smaller time 334pnamiactio +Gram-Schmidt be 0> 0 o+Tr Warnsi:thogionamiactio /pefo1nte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-8379( 0.es:16973234V) 08namia199eV)774 0545V)0 .129439013.859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 6010310109 200453eV5.317 0.23205973016500 2704534601133 0.7501345623E46 2203616090597 0.23213446687505 2006615970661 0.37733405287505 2006614790597 0.23213216910109 200459949V533 0.10812757478 39 203577V01133 0.75012628887505 2006433601133 0.75012574241308 36.643265.317 0.23202582552315 2.357153.616 0.43100169657131 20.0736V31569 0.37799825659399 28.671523.616 0.431978 4921618 20.0616V)091 0.27996376359399 28.6142V3.094 0.10.95886726022E-6.0610V21830 0.27995101399399 28.69395)01 2 0.12892642520349 28.653315071( 0.12892327e80257 34.035205071( 0.1289108 1978 2 11.064786.76 0.1289037d291618 20.093593006 0.1288V372326022E-6.047049V533 0.10888228928060 34.649029.767 0.75087110169007 20.053714.613 0.1088464560623 22.0530V60598 0.27978872087500 20.18.7V60598 0.27978055737500 20.18.5 4V461 0.37738674900257 34.6355480371 0.37735552380257 34.6356V80371 0.3773480E42623 22.63547)0562 0.377334620278 2 11.297103.094 0.10.32784056368 34.68.e09V406 0.377E0512656368 34.68.e53.616 0.4313 9428e0257 34.6612V9V461 0.37722135962954 22.6610240275 0.377 7984800257 34.04.895045 0.37737040988528 20.648e380371 0.37790962684128 2.2644V5480 0.3778026017E303 -6. 28e83.76 0.1283998232o303 -6. 13015071( 0.1282563032o303 -6. 797967418 0.27918981591618 20.7551610275 0.27982054921618 20.-61004.2 6 0.1286-871873523 28.6353-8389( 0.es:1697323534569 46.199eV)774 051294390.129439013.859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 5886450151 20.439 80371 0.37735767732451 28.427905.317 0.23203835637451 28.461934V461 0.37733835637451 28.461934V461 0.37733427e87505 2006614801133 0.75013186201619 20045982)0562 0.37732805541308 36.643838746 0.4316-899052930 280657281.826 0.108123862878 9 20335705.317 0.232063862878 9 20335705.317 0.23200194957131 20.073734035 0.377 0194957131 20.073734035 0.37797188239399 28.6614V60598 0.27997188219399 28.6614V60598 0.27998107649399 28.6539V488 4 0.37795375219399 28.6539V60598 0.27993428979007 20.05 -488 4 0.37791210987500 20.649826V461 0.37791210967500 20.649826V461 0.37790387991618 20.093593.094 0.10.95236628060 34.6495290597 0.23204060059399 28.639963.613 0.10884577117137 20.0530V01133 0.75084577187137 20.0530V01133 0.75069844689403 28.608001.826 0.10869529800257 34.683785045 0.37764462489403 28.635eV5480 0.3773E6508178 2 11.2979V31569 0.37734536589736 20.235eV9V461 0.37733881686057E-6.6352V2.767 0.7503V103189403 28.2084650449 0.23227784052930 20.26453)091 0.27923918287500 20.26150)091 0.27923918267500 20.26150)091 0.27917951800257 34.04.8V01167 0.75027951800257 34.04.8V01167 0.750840574874 3 -6.264314.613 0.108840573574 3 -6.264314.613 0.1082031542o303 -6. 795560598 0.279203153574 3 -6.2795560598 0.-0118707074911 20.-53099V461 0.30126776174911 20.-539V3.094 0.1286-871873523 28.6353-8399( 0.es:169732362+069 46.199eV)774 0.1294390.129439013.859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 53V7649652 2704115V)01 5 0.30113853049652 27040844 035 0.377 3767452315 2.3744631319 0.30113695852930 2806742680371 0.3773629306E46 220361179V461 0.3773e127102930 2806937V5V434 0.2320691216900 2065.eV21313 0.43131784052315 2.357e730154 0.279 2167450151 20.020849V533 0.10811949537451 28.422565.317 0.23208401041308 36.0081390597 0.23211E56017451 28.0739090597 0.23211060857131 20.07337488 4 0.37797769388528 20.6615V488 4 0.37797640988528 20.66101488 4 0.3779744 820349 28.6539650449 0.232-281E019399 28.6533V50449 0.232-2203339399 28.653099V461 0.37790487654528 20.041326V461 0.37790246591618 20.093559V533 0.10888637654528 20.041129V461 0.3778839718623 22.0930V50449 0.23204235482411 20.02191101 0.27981284772411 20.0211 4V461 0.3777232693 919 20.1947265058 0.97041677800257 34.6945V4.613 0.10840129400257 34.6359667555 0.108281464178 2 11.29783488 4 0.37735882087500 20.2356V3.094 0.10.32582499399 28.0538V3.094 0.10.27788767500 20.2645374256 0.30127545787500 20.264515071( 0.12826814389403 28.2647970252 0.23224558854528 20.66162)0562 0.37739658979007 20.85.34 035 0.377 0440889403 28.25.013.616 0.43194714572303 -6. 28eV488 4 0.37780e85572303 -6. 28eV3.76 0.1289249646190 015210275 0.279 216984902 11.-313867418 0.27917886759399 28.-49865.317 0.3012294143 919 20.7556V9V533 0.1286-871873523 28.6353-8409( 0.es:1697323705600 46.199eV)774 0.1294390.129439013.859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 858187814 2.4014370661 0.37734354052930 280608079V461 0.3773e724782012 2706745V1.806 0.43110654982012 2706743V488 4 0.37733316337451 28.4594 4V461 0.3773e03 187505 2006934V5071( 0.12864974194 80 280693305.317 0.23206767967451 28.4537440275 0.377 1987757131 20.0205440275 0.377 1619520343 2004156 4V461 0.37730523341308 36.0086331830 0.2794 43E052315 2.459399V461 0.37730230241308 36.07.910.5 0 0.27998895339399 28.661eV101 0.27998731626022E-6.061311V461 0.377958952e0257 34.0140V31830 0.27994336499399 28.6936V5071( 0.12892E51719399 28.6531V)01 0.43190288254528 20.041eV)091 0.27985710328061 34.8441V)01 2 0.12886907117137 20.0536V50449 0.23203850459399 28.635335.317 0.232841948e8833 -6.8306357397 0.23279686572729 2.264494.767 0.75077608549399 28.677317.767 0.75073858321618 20.005e49V533 0.10844 47189403 28.661e031319 0.30137590000257 34.6353 9V92 0.958334858878 2 11.297012.767 0.7503V068999399 28.053599V461 0.37730044917620 20.2083960598 0.279e0387937620 20.2082290252 0.23224185254528 20.661e85V434 0.23221462500257 34.6533V60581 0.90326222862954 22.6353V5480 0.37739530000257 34.653334V461 0.377300380878 2 11.22795)01 2 0.12887 810394 3 -6.264384.2 6 0.301E0511984902 11.-31521060 0.75052432767303 -6.7774V3.094 0.279d6528687650 27.-49eV9V533 0.128695)7462954 22.75531101 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z84t Porin: 460 == CBrilliorunZont781 842 Porin: 460 == CBrilliorunZont781 84 78rillou i76544emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon75719084 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred3043694 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre84 425730 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre-05913490 - error( bfore)= 873240 -603 ( -04 1988E+02) 89408error(afn)= 870 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-8419( 0.es:1697323791333 46.199eV)774 01V300150.129439013.859eV)0 0.8u )0 04551E+01 0.136545V)0 5458E+01 ( 34.115eV)0 0)0 5 7982930 280608503.094 0.27944489382410 2806084290597 0.23213101187505 20066173)0 0.13493392417505 200661449V461 0.3773e048867451 28.458505.317 0.2320690853939 2065.e280371 0.37732789352418 36.6438030154 0.279 2723978 39 203576V4.613 0.108121 1752315 2.3340V40275 0.377 1698720343 200415822.56 0.43158589752315 2.459e11.826 0.1081V)07187505 200459045.317 0.23211183441308 36.07.7170661 0.37731178661308 36.07.4V3.094 0.10.9 492017137 20.078079V461 0.37799379140654 22.0780460598 0.27998278499399 28.69392488 4 0.37791746891618 20.093911V461 0.37790449354528 20.0413V)01 5 0.3018646320623 22.0535V4.613 0.10884931579007 20.0531170661 0.37783456949399 28.62199801 0.27981816162954 22.053263.613 0.10880840978970 20.05305)01 2 0.12880796419399 28.6109V5071( 0.12873V680878 2 11.2142480371 0.3774 79403 919 20.1113V31569 0.37738428549399 28.1324V488 4 0.377340961E6840 20.0085231569 0.37734968e87500 20.235511.826 0.10830526628060 34.208305.317 0.23267903389403 28.2645960598 0.279232e0214528 20.6613V5V434 0.23221174728060 34.235338746 0.43120870049399 28.6536601133 0.75017984549399 28.04.895045 0.37732705649399 28.0324V488 4 0.37730277500257 34.623795.317 0.3016294V447303 -6.7777160598 0.-0189232234902 11.-22427080 0.-0114650354528 20.777e867418 0.27917637602954 22.753792142( 0.1286-871873523 28.6353-8429( 0.es:1697323571663 46.199eV)774 01V308746.129439013.859eV)0 0.8u )0 04551E+01 0.136545V)0 5458E+01 ( 34.115eV)0 0)0 396891610 2806081V)0 0.1349 396891610 2806081V)0 0.13493159047505 2006938090597 0.2321301936900 2065.4290597 0.2321301936900 2065.4290597 0.23212754731308 36.6437V5V434 0.23206717757131 20.0413V4.613 0.10812458887505 200635e031319 0.30112458867505 200635e031319 0.30112063637451 28.42282488 4 0.37730564450151 20.4597390597 0.232113e8517451 28.08n181.826 0.1081V)317878 1 28.08n135.317 0.23200)317878 1 28.08n135.317 0.23297531540257 34.014eV5.317 0.23293857154528 20.063099V461 0.37793857154528 20.063099V461 0.37792060459399 28.6530570661 0.37789096528060 34.649439V92 0.95886294019399 28.63.4290597 0.23286294019399 28.63.4290597 0.23284689459399 28.63504 035 0.37781689659399 28.6253 9V92 0.95885138519399 28.625085V92 0.95885138509399 28.625085V92 0.95878848e80257 34.0774V)0 0.13440798989403 28.261eV1.806 0.4313844843 919 20.10.4621830 0.2793844842 919 20.10.4621830 0.27937334510257 34.6351674256 0.30127876174911 20.264581.826 0.10825418182729 2.661eV5.826 0.10825418172729 2.661eV5.826 0.10823305314528 20.6612V01167 0.75027749749399 28.04.8 6.76 0.12811015720349 28.645083.76 0.12811015700349 28.645083.76 0.12812403440654 22.6313757418 0.27994636126902 11.-225757418 0.2798327E019399 28.-353417418 0.2798327E039399 28.-353417418 0.27985700419399 28.-4.eV21313 0.1286-871873523 28.6353-8439( 0.es:1697323962 42 46.199eV)774 013.08746.129439013.859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 396891610 2806081V)0 0.1349 396891610 2806081V)0 0.13493159047505 2006938090597 0.23213019387505 2006934290597 0.23213019387505 2006934290597 0.23212754452418 36.6437V5V434 0.23206717752315 2.3573V)01 5 0.30112458867505 200635e031319 0.30112458867505 200635e031319 0.30112063637451 28.42282488 4 0.37730564450151 20.4597390597 0.232113e8517451 28.08n181.826 0.1081V)317878 1 28.08n135.317 0.23200)317878 1 28.08n135.317 0.23297531519399 28.661eV5.317 0.232938571e0257 34.0140V9V461 0.37793857130257 34.0140V9V461 0.37792060499399 28.6930570661 0.37789096554528 20.041499V461 0.377e6294029399 28.6354290597 0.23286294899399 28.6354290597 0.2328468940623 22.05304 035 0.37781689659399 28.6253 9V92 0.95885138559399 28.625085V92 0.95885138529399 28.625085V92 0.95878848e80257 34.0774V)0 0.13440798900257 34.661eV1.806 0.4313844843 919 20.10.4621830 0.2793844842 919 20.10.4621830 0.27937334516507 34.6351674256 0.30127876167500 20.264581.826 0.10825418182729 2.661eV5.826 0.10825418182729 2.661eV5.826 0.1082330533E528 20.6612V01167 0.75027749772729 2.64.8 6.76 0.1281101573E349 28.645083.76 0.12811015720349 28.645083.76 0.128124034178 2 11.2353757418 0.27994636026902 11.-225757418 0.2798327E039399 28.-353417418 0.2798327E059399 28.-353417418 0.27985700468410 20.264eV21313 0.1286-871873523 28.6353-8449( 0.es:1697353047743 46.199eV)779 0.1294390.129439013.859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 653882410 280608873.094 0.27944489372410 2806084290597 0.23213101187505 20066173)0 0.13493392437451 28.461449V461 0.3773e048867451 28.458505.317 0.2320690853939 2065.e280371 0.37732789352418 36.6438030154 0.279 2723952418 36.6436V4.613 0.108121 1752315 2.3340V40275 0.377 1698720343 200415822.56 0.43158589752315 2.459e11.826 0.1081V)07187505 200459045.317 0.23211183441308 36.07.7170661 0.37731178661308 36.07.4V3.094 0.10.9 4921878 2 11.078079V461 0.377993791178 2 11.0780460598 0.27998278609008 28.09392488 4 0.3779174663 919 20.093911V461 0.37790449454528 20.0413V)01 5 0.30186463119399 28.63.5V4.613 0.1088493173E349 28.0531170661 0.37783456519399 28.62599801 0.27981816262954 22.0532650449 0.23205850059399 28.65305)01 2 0.12880796519399 28.6109V5071( 0.12873V68e91618 20.0142480371 0.3774 79403 919 20.1113V31569 0.37738428558843 2.2324V488 4 0.377340961E6840 20.0085231569 0.37734968eE6840 20.008511.826 0.10830526628060 34.208305.317 0.23267903374911 20.2645960598 0.279232e0182729 2.6613V5V434 0.23221174762954 22.635338746 0.43120870052954 22.6356601133 0.7501798453E349 28.645895045 0.37732705652954 22.6324V488 4 0.37730277562954 22.623795.317 0.3016294V487303 -6.7777160598 0.-0189232294902 11.-22427080 0.-0114650354528 20.777e867418 0.27917637999399 28.753792142( 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z84temratc! 0 pseudopotmeninalis not77 846emratc! 0 pseudopotmeninalis not77 84t Porin: 460 == CBrilliorunZont77ectmoesd80348emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont09059412 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre126424112 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred06996E12 - error( bfore)= 873240 -603 ( -04 1998E+02) 89408error(afnte)= 0 3343282E+000 0257> 0 o+Tr Warnsing- Orthogionamiactio /pef-14 ( /peforre375462E12 - er6or( bfore)= 873240 -603 ( -04 1998E+02) 89408error(afn)= 870 3343282E+000 0257> 0 o+Tr 8940 itera1te)= : Lagrange Multiplier tol0 once too high:.7535937645104 7982o300onamiactior+Try us 0a smaller time 334pnamiactio +Gram-Schmidt be 0> 0 o+Tr Warnsi:thogionamiactio /pefo1nte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-8459( 0.es:1697353933753 46.199eV)779 0.1294390.129439013.859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 751731308 36.4 19980 0.1349 354052930 280608079V461 0.3773e724782012 2706745V1.806 0.43110654952315 2.3743V488 4 0.37733316337451 28.4594 4V461 0.3773e03 187505 2006934V5071( 0.12864974187505 200693305.317 0.23206767957131 20.0417440275 0.377 1987757131 20.0205440275 0.377 1619520343 2004156 4V461 0.37730523341308 36.0086331830 0.2794 43E052315 2.459399V461 0.37730230257131 20.073910.5 0 0.279988953e0257 34.014eV101 0.27998731698528 20.661311V461 0.37795895230257 34.0140V31830 0.27994336480257 34.0356V5071( 0.12892E51719399 28.6531V)01 0.43190288254528 20.041eV)091 0.27985710328061 34.8441V)01 2 0.12886907117137 20.0536V50449 0.23203850469007 20.053335.317 0.232841948e8833 -6.8306357397 0.23279686580257 34.077494.767 0.75077608530257 34.077317.767 0.75073858321618 20.005e49V533 0.10844 47100257 34.661e031319 0.30137590000257 34.6353 9V92 0.958334858178 2 11.297012.767 0.7503V068999399 28.053599V461 0.37730044917620 20.2083960598 0.279e0387937620 20.2082290252 0.23224185254528 20.661e85V434 0.23221462700349 28.6533V60581 0.90326222879007 20.85.3V5480 0.37739530100349 28.653334V461 0.377300380878 2 11.22795)01 2 0.12887 816394 3 -6.264384.2 6 0.301E0511954902 11.-31521060 0.75052432757303 -6.7774V3.094 0.279d6528687650 27.-49eV9V533 0.128695)7462954 22.75531101 0.1286-871873523 28.6353-8469( 0.es:1697353218584 46.199eV)779 0.1294390.129439013.859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 53V7687814 2.4115V)01 5 0.30113853087814 2.40144 035 0.377 3767452930 2806744631319 0.30113695852930 2806742680371 0.3773629306E46 220361179V461 0.3773e127102930 2806937V5V434 0.2320691216900 2065.eV21313 0.43131784052930 280657e730154 0.279 2167737451 28.422849V533 0.10811949537451 28.422562.56 0.43158401041308 36.0081390597 0.23211E56017451 28.0739090597 0.23211060857131 20.07337488 4 0.37797769354528 20.0635V488 4 0.37797640926022E-6.06101488 4 0.3779744 680257 34.0359650449 0.232-2817909008 28.0933V50449 0.232-2203339399 28.653099V461 0.37790487654528 20.041326V461 0.37790246591618 20.093559V533 0.10888637667500 20.649129V461 0.37788397180257 34.0400V50449 0.23204236019399 28.62591101 0.27981284772411 20.0211 4V461 0.37772326949399 28.1947265058 0.97041677029399 28.6945V4.613 0.1084012952 919 20.10.9667555 0.10828146440654 22.63583488 4 0.37735882060654 22.6356V3.094 0.10.32582489403 28.2088V3.094 0.10.27788767500 20.2645374256 0.30127545727500 20.264515071( 0.128268144178 2 11.2647970252 0.23224558882729 2.66162)0562 0.37739658900257 34.65334 035 0.377 0440920257 34.653013.616 0.43194714352303 -6. 28eV488 4 0.37780e85542303 -6. 28eV3.76 0.1289255904790 015210275 0.279 216624902 11.-313867418 0.27917886768410 20.264865.317 0.30122941421618 20.-556V9V533 0.1286-871873523 28.6353-8479( 0.es:16973533 4313 46.199eV)779 0.1294390.129439013.859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 5886450151 20.439 80371 0.37735767720343 200427905.317 0.23203835517135 2.461934V461 0.37733835517135 2.461934V461 0.37733427e87505 2006614801133 0.75013186201619 20045982)0562 0.37732805541308 36.643838746 0.4316-899041308 36.643281.826 0.108123862878 9 20335705.317 0.232063862878 9 20335705.317 0.23200194957131 20.073734035 0.377 0194957131 20.073734035 0.37797188239399 28.6614V60598 0.27997188229399 28.6614V60598 0.27995101879007 20.05 95)01 2 0.12895100988528 20.65 95)01 2 0.12893428868412 20.6934-488 4 0.37791210987500 20.649826V461 0.37791210967500 20.649826V461 0.37790387991618 20.093593.094 0.10.9523683 919 20.0935290597 0.23204060059399 28.639963.613 0.1088457720623 22.0530V01133 0.75084577117137 20.0530V01133 0.75069844600257 34.694001.826 0.10869529916507 34.683785045 0.37764462400257 34.6355V5480 0.3773E6508178 2 11.2979V31569 0.37734536589736 20.235eV9V461 0.37733881640654 22.6352V2.767 0.7503V103199399 28.0534650449 0.23227784067500 20.26453)091 0.27923918287500 20.26150)091 0.27923918267500 20.26150)091 0.27917951900349 28.6458V01167 0.75027951900349 28.6458V01167 0.750840574174 3 -6.264314.613 0.108840572674 3 -6.264314.613 0.108203154874 3 -6.2795560598 0.108203154074 3 -6.2795560598 0.-0118707074911 20.-53099V461 0.30126776174911 20.-539V3.094 0.1286-871873523 28.6353-8489( 0.es:1697342562923 46.199eV)774 0545V)0 545V)0 636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5198E+01 ( 34.115eV)0 0)0 6882517451 28.44 9580371 0.37735549987505 200423334V461 0.37733706949390 280674281.806 0.431101447E6841 28.4597680371 0.377361447E6841 28.4597680371 0.377361447E6841 28.4597680371 0.377361447E6841 28.4597680371 0.37732951967451 28.458261.826 0.108129444E6841 28.4592240275 0.377 2445087814 2.3358601133 0.75010320901308 36.4590801133 0.75010320891308 36.4590801133 0.75010320891308 36.4590801133 0.75010320891308 36.4590801133 0.75010143017451 28.0736070661 0.37731143017451 28.0736070661 0.37797070909008 28.06144 035 0.37703836726022E-6.053359V533 0.10883836726022E-6.053359V533 0.10883236772411 20.021659V461 0.37783236752411 20.021659V461 0.37783236722411 20.021659V461 0.37783236722411 20.021659V461 0.37781179359399 28.625089.767 0.75068570689403 28.653659.767 0.75066308060654 22.1880460598 0.279408061e0257 34.661eV3.094 0.10.39749710257 34.6357621830 0.27939749600257 34.6357621830 0.27931337328060 34.2084V31569 0.37731337338060 34.2084V31569 0.37725863399399 28. 79049V533 0.108205426178 2 11.253599V461 0.377205426178 2 11.253599V461 0.377205426078 2 11.253599V461 0.37720542500257 34.653599V461 0.3775573208o303 -6. 13565.317 0.2325573205o303 -6. 13565.317 0.2325573996E123 -6. 13565.317 0.2325573992E123 -6. 13565.317 0.27985660802954 22.7532621830 0.30124874399399 28.-697680371 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z84temratc! 0 pseudopotmeninalis not77 850emratc! 0 pseudopotmeninalis not77 85t Porin: 460 == CBrilliorunZont781 852emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon378237412 - er6or( bfore)= 873240 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre370946E12 - er6or( bfore)= 873240 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre370697412 - er6or( bfore)= 873240 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre900217E30 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afn)= 870 3343282E+000 0257> 0 o+Tr 8940 itera1= 870 3343282E+000 0257> 0 o+Tr 8940 itera1te)= : Lagrange Multiplier tol0 once too high:.71984829150803693174 30u )0 0+Try us 0a smaller time 334pnamiactio +Gram-Schmidt be 0> 0 o+Tr Warnsi:thogionamiactio /pefo1nte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera1e)= 0 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-8499( 0.es:1697342302452 46.199eV)774 051294390545V)0 636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5198E+01 ( 34.115eV)0 0)0 5823678 39 204530580371 0.3773506616900 20477995.317 0.23203635102930 2806731V)01 0.43133831117135 2.4619030154 0.279 3408837451 28.4614V01167 0.75023002447505 20069332)0562 0.3773294642E841 28.4592280371 0.37732870031308 36.6438801133 0.75012640021308 36.6433V2.56 0.43152486847505 2006399790661 0.37731638691308 36.459959V461 0.37730449710258 36.459435.317 0.23200194437451 28.0737370661 0.37731145517135 2.0736090597 0.23211027057135 2.073286.76 0.128998276178 2 11.078085.317 0.232975921e0257 34.014585045 0.37788236987500 20.6490170661 0.37785776219399 28.63.3470661 0.37785 - 879007 20.0532450449 0.2320462300623 22.05302488 4 0.377822289e8833 -6.830373.094 0.27982585019399 28.625334035 0.37789e97926022E-6.010524.826 0.10869771200654 22.188981.826 0.10867527057134 22.1883V5480 0.37742757254528 20.6616331830 0.27938653882417 34.635513.616 0.43137076600257 34.635089.767 0.75033503862954 22.68.5760598 0.279e0345868410 20.208253.616 0.43135176620349 28.261849V533 0.10824395214528 20.6616357397 0.23222354914528 20.661085045 0.377- 895152954 22.635434V461 0.37737381120349 28.645712.767 0.750960429394 3 -6.2643V)01 5 0.3016604956E123 -6. 1381101 0.27942209284902 11.411 80371 0.377317495874 3 -6.279334V461 0.27985392568410 20.264eV7080 0.-0124512326022E-6.-6969101 0.1286-871873523 28.6353-8509( 0.es:1697342387982 46.199eV)774 0.1294390545V)0 636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5198E+01 ( 34.115eV)0 0)0 5915287505 2004533 90597 0.23214349372410 280608045.317 0.23213859452315 2.374734V461 0.37733827757451 28.4618170661 0.3773343906E46 2203615V00321 0.3143e099501619 200459638746 0.4316-9522178 1 28.45924 035 0.377 2574087814 2.343268746 0.4316-873441308 36.3432640275 0.377 2087154521 28.4228970661 0.37731782387505 20049.3470661 0.377305679878 1 28.08n7V488 4 0.37730155087814 2.073635.317 0.23200169157135 2.073405071( 0.128993052178 2 11.0780231569 0.37797205399399 28.6614570661 0.37705120698528 20.6611V)0 0.13493773399399 28.693565.317 0.2328628980623 22.0534601133 0.75088646749399 28.63.3170661 0.37784691449399 28.63.038746 0.43184423519399 28.6259760598 0.27981597662954 22.053204.767 0.75077162659399 28.677725V92 0.95876908600257 34.694845071( 0.12875453662954 22.694285.317 0.232444108178 2 11.125085V92 0.95836376e87500 20.235899V92 0.95833799152954 22.6971V488 4 0.37732322017137 20.0537V31830 0.27928796379399 28. 79709V406 0.377E8289279399 28. 796V31830 0.2792550863E528 20.66193)091 0.27923316e87500 20.26334 035 0.37720350349399 28.653483.76 0.12811539049399 28.04.2290597 0.23212057287500 20.2305V3.094 0.10.892270674 3 -6.2641V)0 0.13422239447303 -6.0 6010275 0.27932976434902 11.-315967418 0.27914511060654 22.777e79V461 0.30123747546022E-6.-694621830 0.1286-871873523 28.6353-8519( 0.es:1697342773510 46.199eV)774 0.1294390545V)0 636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5198E+01 ( 34.115eV)0 0)0 5383587814 2.4117890597 0.23213955520343 200477e701133 0.75013010400343 2004778530154 0.279 346656E46 2203616401133 0.7501319192E841 28.459895.317 0.232031 211619 200459688746 0.4316-95792E841 28.4592265058 0.97012539952418 36.6432580371 0.37732E+0252315 2.3571V4.613 0.10811V)1501619 2004194670661 0.37730639987505 2004599V60598 0.27930620987505 2004599070661 0.37731174017451 28.0736801133 0.75010116967451 28.073512.767 0.750946089178 2 11.078186.76 0.128986953e0257 34.0148V488 4 0.37794329420349 28.6536640275 0.37793628988528 20.65 4V488 4 0.3778739923E349 28.0539 4V461 0.37787358049399 28.63.7440275 0.377858258178 2 11.0533540275 0.37783473659399 28.6256V9V533 0.27983e12972411 20.02112488 4 0.37776958230257 34.077934035 0.37788357634 87 20.0015890597 0.2327 8133e0257 34.008281.317 0.23244960662954 22.6532331830 0.27933431289736 20.2350V488 4 0.37730259189736 20.2350531569 0.37731585668410 20.2085V31830 0.2793042143 919 20.2082790597 0.23279653062954 22.68.0290252 0.23225590349399 28.6659650449 0.232213e0879007 20.85.359V461 0.377209478078 2 11.253709V406 0.37715751100349 28.645281.826 0.10815304772729 2.64.13488 4 0.37794394241123 -6. 28e660598 0.-01473V5767302 11.-31127080 0.-01753995874 3 -6.-530521830 0.3011V466039399 28.-35619V461 0.30122344602954 22.7610801830 0.1286-871873523 28.6353-8529( 0.es:1697342859044 46.199eV)779 01V300150545V)0 636859eV)0 0.8u )0 04551E+01 0.136545V)0 5198E+01 ( 34.115eV)0 0)0 4427737451 28.4942600321 0.3143e) 0800343 200477822.56 0.43153357690343 2004771601133 0.75013240337451 28.4610291133 0.75013240297451 28.4610291133 0.7501-95136900 2065.2V9V461 0.37712651452418 36.643481.806 0.43112651452418 36.643481.806 0.43112524887814 2.34302)0562 0.37731288657131 20.3 19990597 0.23211600201308 36.4598401133 0.75010360252315 2.08n194035 0.377 0206031308 36.0737701133 0.75010206031308 36.0737701133 0.75010199437451 28.0737540275 0.37796720600257 34.0143 4V461 0.37795107699399 28.693880V461 0.37795107699399 28.693880V461 0.3778140310623 22.053785045 0.377453280878 2 11.253493006 0.128853280878 2 11.253493006 0.12882940920257 34.2215V00321 0.31481-93862954 22.0211210321 0.31481-93862954 22.0211210321 0.31480255380257 34.0778470661 0.37775401994 87 20.0015990597 0.2324414542 919 20.1530131569 0.37734545887500 20.235299V92 0.95834545867500 20.235299V92 0.95833824291618 20.235204.767 0.75030351068410 20.2082590252 0.232271 699399 28. 793790597 0.23272723987500 20.263185045 0.37772723957500 20.263185045 0.37718362000349 28.645995.317 0.23208362000349 28.645995.317 0.23206056500257 34.04.3680371 0.37730638952954 22.632e53.616 0.-7734949324902 11.-319517418 0.27989 390278 2 11.-531137418 0.27989 390478 2 11.-531137418 0.27920392380257 34.-935480371 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z85 78rillou i76554 78rillou i7655temratc! 0 pseudopotmeninalis not77 856emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon923123490 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre9V) 04490 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre998984490 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre901941490 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera1te)= : Lagrange Multiplier tol0 once too high:.719402255e85525827o300onamiactior+Try us 0a smaller time 334pnamiactio +Gram-Schmidt be 0> 0 o+Tr Warnsi:thogionamiactio /pefo1nte)= 0 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-8539( 0.es:1697342944V44 46.199eV)779 01V308746545V)0 636859eV)0 0.8u )0 04551E+01 0.136545V)0 5198E+01 ( 34.115eV)0 0)0 450956E46 220393483.76 0.12814145472410 2806834930154 0.279 337072E841 28.4673841133 0.7501326543E46 2203610V488 4 0.37706916052930 28065 788 4 0.37706910547505 2006931V4.613 0.1081231 820348 36.6438740275 0.377 2625087505 20064335 035 0.377 2998752315 2.334044.613 0.10811V99852930 280618e601133 0.75010376017451 28.0832331830 0.279113e9352418 36.08n199V461 0.37730235057135 2.073935.317 0.23200167520343 2000733V31830 0.279997401e0257 34.0781411569 0.37797875354528 20.063635.317 0.23296899500257 34.0143530154 0.27992688919399 28.65321101 0.27994 476178 2 11.040.12V461 0.3778731210623 22.0537V4.613 0.10884589559399 28.635019V533 0.108833e0389399 28.625673.094 0.27981853262954 22.0532710321 0.31481408254528 20.0641V101 0.279811V33e0257 34.0281411569 0.37777809768410 20.077199V533 0.10844894602954 22.113405071( 0.12838428000349 28.2324V488 4 0.37734822500349 28.63547688 4 0.37734805541309 28.635475V434 0.23227432329399 28. 794601133 0.75024853837500 20.263763.613 0.10823947449399 28.665525V92 0.95823163889403 28.25.7V4.613 0.10870038e87500 20.2524V5.317 0.23207700820349 28.645839V406 0.37715787949399 28.04.2V2.56 0.43153100949399 28.0326417418 0.27964614187303 -6.777753.616 0.-77914920474 3 -6.-53499V461 0.30114932722411 20.-42e53.616 0.-7717908362411 20.-428760598 0.1286-871873523 28.6353-8549( 0.es:1697357012105 46.199eV)779 013.08746545V)0 636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5198E+01 ( 34.115eV)0 0)0 4650017451 28.608899V461 0.37734501772410 2806084621830 0.279 337073E46 2203613841133 0.7501326543E46 2203610V488 4 0.37706916052930 28065 788 4 0.37706910547505 2006931V4.613 0.1081231 820348 36.6438740275 0.377 2625087505 20064335 035 0.377 2998752315 2.334044.613 0.10811V99852930 280618e601133 0.75010376017451 28.0832331830 0.279113e9352418 36.08n199V461 0.37730235057135 2.073935.317 0.23200167520343 2000733V31830 0.27999740140654 22.0781411569 0.377978753e0257 34.014635.317 0.23296899499399 28.6613530154 0.27992688919399 28.65321101 0.27994 476178 2 11.040.12V461 0.3778731210623 22.0537V4.613 0.10884589549399 28.63.019V533 0.108833e0389399 28.625673.094 0.27981853262954 22.0532710321 0.31481408254528 20.0641V101 0.279811V33e0257 34.0281411569 0.377778097878 2 11.214199V533 0.10844894602954 22.113405071( 0.12838427900257 34.6354V488 4 0.37734822491618 20.23547688 4 0.37734805541309 28.635475V434 0.23227432329399 28. 794601133 0.75024853837500 20.263763.613 0.10823947449399 28.665525V92 0.95823163889403 28.25.7V4.613 0.10870038e87500 20.2524V5.317 0.23207700820349 28.645839V406 0.37715787949399 28.04.2V2.56 0.43153100940654 22.6316417418 0.27964614187303 -6.777753.616 0.-77914920574 3 -6.-53499V461 0.30114932722411 20.-42e53.616 0.-7717908387650 27.-498760598 0.1286-871873523 28.6353-8559( 0.es:169735711V)36 46.199eV)779 0.1294390545V)0 636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5198E+01 ( 34.115eV)0 0)0 4927957131 20.4016270661 0.37734427737451 28.4942600321 0.3143e357682012 2706743601133 0.75013240297451 28.4610291133 0.75013240287451 28.4610291133 0.7501-95136900 2065.2V9V461 0.37712651452418 36.643481.806 0.43112651452418 36.643481.806 0.43112524887814 2.34302)0562 0.37731288657131 20.3 19990597 0.23211600217451 28.0838401133 0.7501036027E418 36.08n194035 0.377 0206031308 36.0737701133 0.75010206011308 36.0737701133 0.75010199437451 28.0737540275 0.37796720639399 28.6613 4V461 0.377951083e0257 34.093881V461 0.37795107699399 28.693880V461 0.3778140310623 22.053785045 0.37745328019399 28.63.493006 0.12885328019399 28.63.493006 0.12882940920257 34.2215V00321 0.31481-93872411 20.0211210321 0.31481-93872411 20.0211210321 0.31480255380257 34.0778470661 0.37775401994 87 20.0015990597 0.232441454178 2 11.1250131569 0.37734545867500 20.235299V92 0.95834545867500 20.235299V92 0.95833824291618 20.235204.767 0.75030351052954 22.6082590252 0.232271 689403 28.2643790597 0.23272723937500 20.263185045 0.37772723937500 20.263185045 0.37718362000349 28.645995.317 0.23208362000349 28.645995.317 0.23206056649399 28.04.3680371 0.37730638887500 20.230e53.616 0.-7734949324902 11.-319517418 0.27989 390478 2 11.-531137418 0.27989 390478 2 11.-531137418 0.279203929e8833 -6.-935480371 0.1286-871873523 28.6353-8569( 0.es:1697357201166 46.199eV)779 0.1294390545V)0 636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5198E+01 ( 34.115eV)0 0)0 5387731308 36.417873V406 0.37715356519394 2.4117890597 0.23213955549390 280674e701133 0.75013466557451 28.4616401133 0.7501319192E841 28.459895.317 0.232031 211619 200459688746 0.4316-95792E841 28.4592265058 0.97012539952418 36.6432580371 0.37732E+0252315 2.3571V4.613 0.10811V)1501619 2004194670661 0.37730639987505 2004599V60598 0.27930620987505 2004599070661 0.37731174087814 2.0736801133 0.75010116967451 28.073512.767 0.75094608899399 28.678186.76 0.12898695354528 20.0638V488 4 0.37794329420349 28.6536640275 0.37793628988528 20.65 4V488 4 0.3778739923E349 28.0539 4V461 0.37787358049399 28.63.7440275 0.377858258878 2 11.2533540275 0.37783473659399 28.6256V9V533 0.27983e12962954 22.02112488 4 0.37776958230257 34.077934035 0.37788357634 87 20.0015890597 0.2327 8133e0257 34.008281.317 0.23244960682417 34.6532331830 0.27933431289736 20.2350V488 4 0.377302591878 2 11.2970531569 0.37731585668410 20.2085V31830 0.2793042143 919 20.2082790597 0.2327965307 919 20.2080290252 0.2322559033E528 20.6619650449 0.232213e0800257 34.653359V461 0.37720947889403 28.25.709V406 0.37715751100349 28.645281.826 0.10815304780349 28.64513488 4 0.37794394311123 -6. 28e660598 0.-01473V4324902 11.-31127080 0.-01753995574 3 -6.-530521830 0.3011V4660e8833 -6.-35619V461 0.30122344500257 34.7610801830 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z85t Porin: 460 == CBrilliorunZont77ectmoesd80358 Porin: 460 == CBrilliorunZont77ectmoesd8035temratc! 0 pseudopotmeninalis not77 860emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon89 48694 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre983911490 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforred84796E12 - er8or( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre-94300E12 - er8or( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-8579( 0.es:1697357286697 46.199eV)779 0.1294390545V)0 636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5198E+01 ( 34.115eV)0 0)0 5822387505 2004530501133 0.75014349372410 280608045.317 0.23213859452315 2.374734V461 0.37733827757451 28.4618170661 0.3773343906E46 2203615V00321 0.3143e099691308 36.459638746 0.4316-9522178 1 28.45924 035 0.377 25740178 1 28.443268746 0.4316-873441308 36.3432640275 0.377 2087157131 20.0208970661 0.37731782387505 20049.3470661 0.377305679878 1 28.08n7V488 4 0.37730155087814 2.073635.317 0.23200169157135 2.073405071( 0.128993052178 2 11.0780231569 0.37797205400257 34.0144570661 0.37705120629399 28.6611V)0 0.13493773399399 28.693565.317 0.23286289826022E-6.0534601133 0.75088646759399 28.6353170661 0.37784691459399 28.635048746 0.43184423562954 22.0219760598 0.27981597662954 22.053204.767 0.75077162672411 20.077725V92 0.95876908600257 34.694845071( 0.12875453662954 22.694285.317 0.23244410802954 22.125085V92 0.95836376e89736 20.235899V92 0.95833799019399 28.6971V488 4 0.37732322262954 22.68.7V31830 0.27928796379399 28. 79709V406 0.377E8289289403 28.2646V31830 0.27925508649399 28.66593)091 0.27923316600257 34.26334 035 0.37720350349399 28.653483.76 0.12811539052954 22.64.2290597 0.23212057289403 28.2305V3.094 0.10.892270774 3 -6.2641V)0 0.13422239877303 -6.0 6010275 0.279329760474 3 -6.-315967418 0.27914511039399 28.-35e79V461 0.30123747546022E-6.-694621830 0.1286-871873523 28.6353-8589( 0.es:1697357372228 46.199eV)779 0.1294390545V)0 636859eV)0 0.8u )0 04551E+018V308746545V)0 5198E+01 ( 34.115eV)0 0)0 6476710258 36.445838746 0.431661959878 1 28.445073V406 0.37713635102930 2806731V)01 0.43133831187451 28.4619030154 0.279 3408837451 28.4614V01167 0.75023002402930 28069332)0562 0.3773294642E841 28.4592280371 0.37732870031308 36.6438801133 0.75012640021308 36.6433V2.56 0.43152486847505 2006399790661 0.37731638691308 36.459959V461 0.37730449710258 36.459435.317 0.23200194437451 28.0737370661 0.37731145517135 2.0736090597 0.23211027057135 2.073286.76 0.12899827600257 34.078085.317 0.23297592154528 20.063585045 0.37788236967500 20.6490170661 0.37785776219399 28.63.3470661 0.37785 - 826022E-6.0532450449 0.23204622988528 20.65302488 4 0.377822289e8833 -6.830373.094 0.27982585019399 28.625334035 0.37789e97972411 20.010524.826 0.10869771200654 22.188981.826 0.10867527057134 22.1883V5480 0.37742757254528 20.6616331830 0.27938653800257 34.635513.616 0.43137076682417 34.635089.767 0.75033503862954 22.68.5760598 0.279e0345868410 20.208253.616 0.4313517663E528 20.661849V533 0.10824395214528 20.6616357397 0.23222354914528 20.661085045 0.377- 895152954 22.635434V461 0.37737381120349 28.645712.767 0.750960429694 3 -6.2643V)01 5 0.3016604952E123 -6. 1381101 0.27942209311123 -6. 11 80371 0.377317495974 3 -6.279334V461 0.27985392568410 20.264eV7080 0.-0124512326022E-6.-6969101 0.1286-871873523 28.6353-8599( 0.es:1697368233800 46.199eV)779 0545V)0 51294390636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5198E+01 ( 34.115eV)0 0)0 6476710258 36.445838746 0.43165823650151 20.4390580371 0.37733635102930 2806731V)01 0.43133831117135 2.4619030154 0.279 3408837451 28.4614V01167 0.75023002402930 28069332)0562 0.3773294642E841 28.4592280371 0.37732870031308 36.6438801133 0.75012640021308 36.6433V2.56 0.43152486847505 2006399790661 0.37731638691308 36.459959V461 0.37730449710258 36.459435.317 0.23200194437451 28.0737370661 0.37731145517135 2.0736090597 0.23211027057135 2.073286.76 0.12899827600257 34.078085.317 0.232975921e0257 34.014585045 0.37788236967500 20.6490170661 0.377857762878 2 11.2533470661 0.37785 - 879007 20.0532450449 0.23204622994 87 20.05302488 4 0.37782228919399 28.625373.094 0.27982585019399 28.625334035 0.37789e97972411 20.010524.826 0.10869771200654 22.188981.826 0.10867527057134 22.1883V5480 0.37742757262954 22.6616331830 0.27938653800257 34.635513.616 0.43137076682417 34.635089.767 0.75033503862954 22.68.5760598 0.279e0345868410 20.208253.616 0.4313517663E528 20.661849V533 0.10824395220349 28.2616357397 0.23222354900257 34.263085045 0.377- 895152954 22.635434V461 0.37737381114528 20.645712.767 0.750960430174 3 -6.2643V)01 5 0.3016604946E123 -6. 1381101 0.27942209371123 -6. 11 80371 0.377317495574 3 -6.279334V461 0.27985392568410 20.264eV7080 0.-0124512326022E-6.-6969101 0.1286-871873523 28.6353-8609( 0.es:1697368317933 46.199eV)774 05129439051294390636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5198E+01 ( 34.115eV)0 0)0 5800678 39 204219V2.56 0.43154917957131 20.401595045 0.37733618582012 270674058045 0.37733618572012 270674058045 0.37733571967451 28.4699V60598 0.2793304414E841 28.4594901133 0.750129450E6841 28.459228746 0.4316-842641308 36.343131746 0.4316-842631308 36.343131746 0.4316-832587505 2006431V)01 0.43138640547505 20045995501 0.43138640537505 20045995501 0.43138034957131 20.073305.317 0.23211024217135 2.0732790597 0.232998901e0257 34.0780490597 0.23299890120257 34.0780490597 0.23298351439399 28.661763.613 0.10888024367500 20.649089.767 0.75088024347500 20.649089.767 0.75085399726022E-6.053239.767 0.75085308519399 28.63.2640275 0.37783152000349 28.62562488 4 0.37779169926022E-6.0105V9V461 0.37779169946022E-6.0105V9V461 0.37770795462954 22.6942650449 0.23268445700654 22.188625480 0.37742896582417 34.6616760598 0.279e9758200257 34.635819V92 0.95834562400257 34.635405.317 0.23231541300257 34.68.5860598 0.279e0465749399 28.208299V461 0.37724989157500 20.263781.826 0.10824989147500 20.263781.826 0.10824007414528 20.661535.317 0.23208377287500 20.251541.317 0.23208377267500 20.251541.317 0.23290351141123 -6. 284580371 0.37790351041123 -6. 284580371 0.377111605974 3 -6.279304.767 0.750111604174 3 -6.279304.767 0.279856-8114528 20.264e68746 0.-0124330554528 20.76964 035 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z86t Porin: 460 == CBrilliorunZont781 862 Porin: 460 == CBrilliorunZont781 86 78rillou i76564emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont92157E12 - er8or( bfore)= 838287 -603 ( -04 1213173E) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre185898E12 - er8or( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre903578490 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre881417E30 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera1te)= : Lagrange Multiplier tol0 once too high:.74348463285784012349009u )0 0+Try us 0a smaller time 334pnamiactio +Gram-Schmidt be 0> 0 o+Tr Warnsi:thogionamiactio /pefo1nte)= 0 3343282E+000 0257> 0 o+Tr 8940 iterate)= 0 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-8619( 0.es:1697368402863 46.199eV)774 0.129439051294390636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5198E+01 ( 34.115eV)0 0)0 5679518 39 20421635.317 0.23214369949390 2806973110598 0.27933898949390 2806743V60581 0.90373667952418 36.678eV3.76 0.12814627687814 2.361535.317 0.23203125202930 280693768746 0.4316-941691308 36.459268746 0.4316-633678 39 206433790597 0.23212426682012 2706398150597 0.23212089520343 2004208990597 0.23211728657131 20.29n194035 0.377 06217878 1 28.08n9V)01 0.43138039447131 20.073329V461 0.37730004911308 36.073226.76 0.12899042300257 34.0149570661 0.37707220529399 28.66145)01 2 0.12896222400257 34.014185045 0.37793881188528 20.65 545.317 0.23289164559399 28.653263.613 0.10886011326022E-6.0534001133 0.75088213749399 28.63.1890597 0.23284358387650 27.22795)01 2 0.12879387154528 20.0616V)01 0.43176336559399 28.601544035 0.37783530930257 34.077012V461 0.37771108837454 22.694359V461 0.37758905214528 20.661944035 0.37738604682417 34.635505.317 0.2323235437 919 20.2088V3.094 0.10.31041000257 34.68.445.317 0.232-9497019399 28.68302488 4 0.37728601230257 34. 797860598 0.27926676620349 28.27328488 4 0.37728561989403 28.25.8540275 0.37720742019399 28. 59634V461 0.377376V)480349 28.645799V461 0.37731369017137 20.030514.767 0.75078337942303 -6. 28eV4.613 0.1086793857E122 -6.279186.76 0.-79334408474 3 -6.-31558746 0.-0114325254528 20.7308990597 0.301234660478 2 11.-6138501 0.1286-871873523 28.6353-8629( 0.es:1697368488392 46.199eV)774 0.129439051294390636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5198E+01 ( 34.115eV)0 0)0 4545782012 27069.589V461 0.3773413e967451 28.48n195045 0.37733945202930 280671947045 0.37733546247451 28.4699V00321 0.3143e375387814 2.3612600321 0.3143e0889178 1 28.4594540275 0.377 2936447505 2006932030154 0.279 2666978 39 206434V2.56 0.43152482501619 200439967045 0.37731784287451 28.477844V461 0.377305214E6841 28.0086370661 0.3773051616900 20008662.56 0.43158201117135 2.0737580371 0.37711060831308 36.07337488 4 0.37799930287500 20.278eV3.76 0.12897662139399 28.6615V5480 0.37794787326022E-6.058793045 0.377937200e0257 34.0935V)01 0.43189891791618 20.093326.76 0.128889632878 2 11.2532V60581 0.9038826480623 22.0532030154 0.27983373530257 34.02238701 2 0.12879747646022E-6.0107110598 0.279745866178 2 11.017014.767 0.75075206031307 34.0774601133 0.75075V)5546022E-6.208448V461 0.37754636620349 28.1219980 0.134363e3389736 20.2358V4.613 0.108e3382060654 22.635085045 0.37731818552954 22.608658045 0.37730126937620 20.208199V533 0.10828690389399 28.2645374256 0.30127447E29399 28. 7946)091 0.27923216624257 34.2633150597 0.23218536500257 34.653034V461 0.37738172872729 2.64.9990597 0.23213376e60654 22.631645071( 0.12874575352303 -6. 280290597 0.30189754424902 11.-312450449 0.-0173268284902 11.-619921830 0.3011V006746022E-6.-3453)091 0.30122065060654 22.767014.767 0.1286-871873523 28.6353-8639( 0.es:1697368573920 46.199eV)774 01V30015051294390636859eV)0 0.8u )0 04551E+01 0.136545V)0 5198E+01 ( 34.115eV)0 0)0 4943278 39 20408658045 0.377 4943278 39 20408658045 0.377 37976178 0 2806715990597 0.2321336006E46 22036135 035 0.377 336006E46 22036135 035 0.377 29325178 1 28.459191.806 0.431126457178 1 28.443411.806 0.431126457178 1 28.443411.806 0.43112629916509 206433290597 0.23218569211619 200411 2.56 0.43158511857131 20.208634V461 0.37730295520343 200459062.56 0.43158220901308 36.47983e.56 0.43158114957131 20.073524.826 0.10858114937131 20.073524.826 0.10896052126022E-6.06113488 4 0.37796052126022E-6.06113488 4 0.37795883039399 28.661093006 0.128860371878 2 11.253685045 0.377860371878 2 11.253685045 0.37786507119399 28.63.5650449 0.23282925019399 28.625e601133 0.75080252680257 34.011849V533 0.10880226340257 34.011841V533 0.10880226300257 34.011841V533 0.10875623159399 28.6015790597 0.23258934780349 28.66195 035 0.377343219878 2 11.297345071( 0.128343219878 2 11.297345071( 0.12834047889736 20.2352V488 4 0.3773e371500349 28.635067045 0.37725501699399 28. 6593)091 0.27925501659399 28. 6593)091 0.2792399853E528 20.661512.767 0.750eV33542 919 20. 592265058 0.97015569714528 20.6452235058 0.97015569714528 20.6452235058 0.9708 - e492303 -6. 282917418 0.279347675174 3 -6.-31948746 0.-0111111739399 28.-35045746 0.-0111111749399 28.-35045746 0.-0120117154528 20.-5 4V4.767 0.1286-871873523 28.6353-8649( 0.es:1697368650457 46.199eV)774 01V30874651294390636859eV)0 0.8u )0 04551E+01 0.136545V)0 5198E+01 ( 34.115eV)0 0)0 4517972410 280608502.56 0.4315416e657451 28.48.559V461 0.3773)550117135 2.461732.56 0.43153192387814 2.3614460598 0.279330478178 1 28.459505.317 0.23206901502930 2806931280371 0.37732789437451 28.6438030154 0.279 2723978 39 206436V4.613 0.10812161752315 2.334095045 0.377316959878 1 28.477822.56 0.4315858976900 20008862.56 0.4315830717E418 36.08n045.317 0.23210183441308 36.073711.806 0.43110078657131 20.073422.56 0.431 e492189736 20.0780760598 0.27999389229736 20.0780460598 0.27998278500257 34.0539V488 4 0.37791746988528 20.64.961.826 0.10890449459399 28.6533V)01 5 0.30186476219399 28.63.5V4.613 0.10884934759399 28.6351170661 0.37783456791618 20.0219980661 0.37781816200349 28.625263.613 0.10881049791618 20.0210501133 0.75081736399399 28.6199V00321 0.31478088799399 28.619244V461 0.37741795039399 28.6613760598 0.279e8429549399 28.6354V488 4 0.37734996772411 20.6355235058 0.97034968e89736 20.235562.56 0.43130526624257 34.283305.317 0.232289e3326022E-6.264593045 0.37723230199399 28. 653210321 0.31421174767500 20.2517 2.56 0.4312V620087500 20.2516601133 0.75017985549399 28.04.895045 0.3773270563E528 20.6354V488 4 0.37758277589736 20.228797746 0.-0162945687303 -6.7777137418 0.27989260092303 -6.-53427080 0.-01 4650354528 20.7309867418 0.27917637600257 34.7457980371 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z86temratc! 0 pseudopotmeninalis not77 866emratc! 0 pseudopotmeninalis not77 86t Porin: 460 == CBrilliorunZont77ectmoesd80368emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon95076994 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre117368E12 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre946487E30 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre-08648E12 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-8659( 0.es:1697368744984 46.199eV)779 013.0874651294390636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5198E+01 ( 34.115eV)0 0)0 4653872410 280608872.56 0.43154517972410 280608502.56 0.4315416e657451 28.48.559V461 0.3773)550117135 2.461732.56 0.431530478178 1 28.459505.317 0.23206901502930 2806931280371 0.37732789352418 36.6438030154 0.279 2723978 39 206436V4.613 0.10812161752315 2.334095045 0.377316959878 1 28.477822.56 0.4315858976900 20008862.56 0.4315830717E418 36.08n045.317 0.23210183441308 36.073711.806 0.43110078657131 20.073422.56 0.431 e492089736 20.0780760598 0.27999389187500 20.2780460598 0.27998278499399 28.6539V488 4 0.37791746947500 20.649961.826 0.10890449459399 28.6533V)01 5 0.3018647623E349 28.0535V4.613 0.1088493480623 22.0531170661 0.37783456791618 20.0219980661 0.377818161e0257 34.025263.613 0.10881049791618 20.0210501133 0.75081736326022E-6.0109V00321 0.314780880878 2 11.219244V461 0.37741795020349 28.1613760598 0.279e8429557134 22.1354V488 4 0.37734996760654 22.6355235058 0.97034968e89736 20.235562.56 0.43130526624257 34.283305.317 0.232289e3389399 28.264593045 0.37723230124257 34.2633210321 0.3142117472 919 20. 597 2.56 0.4312V620067500 20.2516601133 0.75017985549399 28.04.895045 0.3773270573E528 20.6354V488 4 0.37758277600257 34.228797746 0.-0162945687303 -6.7777137418 0.27989260222303 -6.-53427080 0.-01 4650360654 22.777e867418 0.27917637600257 34.7457980371 0.1286-871873523 28.6353-8669( 0.es:1697368830515 46.199eV)779 0.129439051294390636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5198E+01 ( 34.115eV)0 0)0 4943278 39 20408658045 0.377 4943278 39 20408658045 0.377 37976178 0 2806715990597 0.2321336006E46 22036135 035 0.377 336006E46 22036135 035 0.377 29325178 1 28.459191.806 0.431126457178 1 28.443411.806 0.431126457178 1 28.443411.806 0.43112629916509 206433290597 0.23218569211619 200411 2.56 0.43158511857131 20.208634V461 0.37730295520343 200459062.56 0.43158220911308 36.07383e.56 0.43158114937131 20.073524.826 0.10858114937131 20.073524.826 0.10896052154528 20.06313488 4 0.37796052144528 20.06313488 4 0.37795883014528 20.063093006 0.1288603713E349 28.053685045 0.3778603709E349 28.053685045 0.3778650713E349 28.0535650449 0.23282924962954 22.021e601133 0.750802527178 2 11.017849V533 0.10880226340257 34.011841V533 0.10880226340257 34.011841V533 0.10875623194 87 20.0015790597 0.23258934780349 28.66195 035 0.37734321960654 22.635345071( 0.128343218878 2 11.297345071( 0.12834047889736 20.2352V488 4 0.3773e371500349 28.635067045 0.377255018078 2 11.26593)091 0.27925501699399 28. 6593)091 0.2792399853E528 20.661512.767 0.750eV335352954 22.6352265058 0.97015569680349 28.6452235058 0.97015569670349 28.6452235058 0.9708 - e952303 -6. 282917418 0.279347675974 3 -6.-31948746 0.-01111117278 2 11.-53045746 0.-01111117678 2 11.-53045746 0.-01201171678 2 11.-5 4V4.767 0.1286-871873523 28.6353-8679( 0.es:1697368916045 46.199eV)779 0.129439051294390636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5198E+01 ( 34.115eV)0 0)0 4545772410 280608589V461 0.3773413e852418 36.68n195045 0.37733945202930 280671947045 0.37733546247451 28.4699V00321 0.3143e375377451 28.4692600321 0.3143e088911619 2004594540275 0.377 2936447505 2006932030154 0.279 2666978 39 206434V2.56 0.43152482501619 200439967045 0.37731784287451 28.477844V461 0.377305214E6841 28.0086370661 0.3773051616900 20008662.56 0.43158201117135 2.0737580371 0.37711060831308 36.07337488 4 0.37799930254528 20.078eV3.76 0.12897662129399 28.6615V5480 0.377947873e0257 34.093793045 0.37793720030257 34.0935V)01 0.43189891788528 20.64.326.76 0.128889632178 2 11.0402V60581 0.9038826480623 22.0532030154 0.27983373530257 34.02238701 2 0.12879747654528 20.0617110598 0.279745866178 2 11.017014.767 0.750752060e0257 34.0084601133 0.75075V)5546022E-6.208448V461 0.377546366178 2 11.1259980 0.134363e3391618 20.2358V4.613 0.108e3382060654 22.635085045 0.37731818552954 22.608658045 0.37730126949399 28.208199V533 0.10828690389399 28.2645374256 0.30127447E29399 28. 7946)091 0.27923216614528 20.6613150597 0.23218536500257 34.653034V461 0.37738172872729 2.64.9990597 0.23213376e89403 28.230645071( 0.12874575422303 -6. 280290597 0.30189754444902 11.-312450449 0.-0173268294902 11.-619921830 0.3011V006787650 27.-3453)091 0.30122065060654 22.767014.767 0.1286-871873523 28.6353-8689( 0.es:1697371541576 46.199eV)779 0.129439051294390636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5198E+01 ( 34.115eV)0 0)0 5679578 39 20421635.317 0.23214369902930 2806973110598 0.27933898949390 2806743V60581 0.90373667952418 36.678eV3.76 0.12814627687814 2.361535.317 0.2320312522E841 28.459768746 0.4316-941691308 36.459268746 0.4316-633678 39 206433790597 0.23212426682012 2706398150597 0.23212089520343 2004208990597 0.23211728657131 20.29n194035 0.377 06217878 1 28.08n9V)01 0.43138039447131 20.073329V461 0.37730004901308 36.479226.76 0.12899042229399 28.6619570661 0.37707220544528 20.06345)01 2 0.12896222400257 34.014185045 0.37793881354528 20.05 545.317 0.23289164587500 20.253263.613 0.108860113878 2 11.2534001133 0.75088213749399 28.63.1890597 0.23284358430257 34.02295)01 2 0.12879387126022E-6.0106V)01 0.43176336534 87 20.001544035 0.37783530934 87 20.001012V461 0.377711088178 2 11.194359V461 0.37758905239399 28.661944035 0.37738604687500 20.635505.317 0.23232354317137 20.0538V3.094 0.10.31041049399 28.208445.317 0.232-9497019399 28.68302488 4 0.37728601230257 34. 797860598 0.27926676630257 34. 7928488 4 0.37728561989403 28.25.8540275 0.37720742700257 34.653634V461 0.377376V)420349 28.645799V461 0.37731369114528 20.630514.767 0.75078338542303 -6. 28eV4.613 0.1086796275E122 -6.279186.76 0.-79334405374 3 -6.-31558746 0.-0114325239399 28.-358990597 0.30123466039399 28.-6138501 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z86temratc! 0 pseudopotmeninalis not77 870emratc! 0 pseudopotmeninalis not77 87t Porin: 460 == CBrilliorunZont781 872emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon9698E+E30 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre181104112 - er8or( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre194486E12 - er8or( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre-811V9E12 - er8or( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-8699( 0.es:1697371587t07 46.199eV)779 0.129439051294390636859eV)0 0.8u )0 04551E+018V308746545V)0 5198E+01 ( 34.115eV)0 0)0 5800678 39 204219V2.56 0.43154917957131 20.401595045 0.37733618572012 270674058045 0.37733618572012 270674058045 0.37733571967451 28.4699V60598 0.2793304414E841 28.4594901133 0.750129450E6841 28.459228746 0.4316-842641308 36.343131746 0.4316-842641308 36.343131746 0.4316-832578 39 206431V)01 0.43138640547505 20045995501 0.43138640537505 20045995501 0.43138035549390 2800733090597 0.23211023650151 20.073272.56 0.431 e890140654 22.0780490597 0.23299890100654 22.0780490597 0.23298351326022E-6.061763.613 0.10888024359399 28.653089.767 0.75088024359399 28.653089.767 0.75085399519399 28.63.239.767 0.7508530880623 22.0532640275 0.37783152030257 34.02232488 4 0.37779169926022E-6.0105V9V461 0.37779169956022E-6.0105V9V461 0.37770795487500 20.6942650449 0.23268445662954 22.688625480 0.37742896720349 28.1616760598 0.279e975809E349 28.635819V92 0.95834562460654 22.635405.317 0.23231541319399 28.6835860598 0.279e04658078 2 11.208299V461 0.37724989137500 20.263781.826 0.10824989157500 20.263781.826 0.108240073e0257 34.661535.317 0.23208377249399 28.653541.317 0.23208377239399 28.653541.317 0.23290351192303 -6. 284580371 0.37790350512303 -6. 284580371 0.377111614674 3 -6.279304.767 0.750111605674 3 -6.279304.767 0.279856-8114528 20.264e68746 0.-0124330554528 20.76964 035 0.1286-871873523 28.6353-8709( 0.es:1697371946679 46.199eV)779 0545V)0 .1294390636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5198E+01 ( 34.115eV)0 0)0 5822387505 2004530501133 0.75014349372410 280608045.317 0.23213859457451 28.474734V461 0.37733827757451 28.4618170661 0.37733439077451 28.4695V00321 0.3143e099711619 200459638746 0.4316-9522178 1 28.45924 035 0.377 25740178 1 28.443268746 0.4316-873441308 36.3432640275 0.377 2087157451 28.4208970661 0.37731782387505 20049.3470661 0.377305679878 1 28.08n7V488 4 0.37730155087814 2.073635.317 0.23200169167451 28.073405071( 0.12899305229736 20.0780231569 0.37797205399399 28.6144570661 0.37705120679399 28.6141V)0 0.13493773388528 20.65 565.317 0.2328628980623 22.0534601133 0.75088646749399 28.63.3170661 0.37784691459399 28.635048746 0.43184423520257 34.2219760598 0.27981597662954 22.053204.767 0.75077162672411 20.077725V92 0.95876908700654 22.194845071( 0.12875453662954 22.694285.317 0.23244410820349 28.121085V92 0.95836376e89736 20.235899V92 0.95833799147500 20.2971V488 4 0.37732322017137 20.0537V31830 0.27928796379399 28. 79709V406 0.377E8289279399 28. 796V31830 0.27925508624257 34.26393)091 0.27923316699399 28. 6534 035 0.37720350349399 28.653483.76 0.12811539049399 28.04.2290597 0.23212057289403 28.2305V3.094 0.10.892269774 3 -6.2641V)0 0.134222398674 3 -6.2796010275 0.279329761474 3 -6.-315967418 0.27914511060654 22.777e79V461 0.30123747546022E-6.-694621830 0.1286-871873523 28.6353-8719( 0.es:169738.032210 46.199eV)779 051294390.1294390636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5198E+01 ( 34.115eV)0 0)0 59170178 1 28.43.313.76 0.128119 3967451 28.4172090598 0.27933898902930 2806713V60581 0.90373667952418 36.678eV3.76 0.12814627687814 2.361535.317 0.23203125202930 280693768746 0.4316-941691308 36.459268746 0.4316-633678 39 206433790597 0.232124268178 1 28.4398150597 0.23212089520343 2004208990597 0.23211728657131 20.29n194035 0.377 06217878 1 28.08n9V)01 0.43138039457131 20.073329V461 0.37730004911308 36.073226.76 0.12899042300257 34.0149570661 0.37707220514528 20.06345)01 2 0.12896222399399 28.614185045 0.37793881188528 20.65 545.317 0.23289164559399 28.653263.613 0.10886011326022E-6.0534001133 0.75088213749399 28.63.1890597 0.23284358389399 28.62595)01 2 0.12879387154528 20.0616V)01 0.43176336559399 28.601544035 0.37783530930257 34.077012V461 0.377711088178 2 11.194359V461 0.37758905220349 28.161944035 0.37738604682417 34.635505.317 0.23232354352954 22.608805.317 0.23231041000257 34.68.445.317 0.232-9497019399 28.68302488 4 0.37728601230257 34. 797860598 0.27926676610257 34. 7928488 4 0.37728561989403 28.25.8540275 0.37720742019399 28. 59634V461 0.377376V)480349 28.645799V461 0.37731369100349 28.630514.767 0.75078337772303 -6. 28eV4.613 0.10867939+02)22 -6.279186.76 0.-79334408874 3 -6.-31558746 0.-0114325254528 20.7308990597 0.301234660478 2 11.-6138501 0.1286-871873523 28.6353-8729( 0.es:169738.117740 46.199eV)779 0.1294390.1294390636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5198E+01 ( 34.115eV)0 0)0 5250887814 2.417509V406 0.37714-94878 39 20685899V92 0.9581891442E841 28.478853V92 0.9581891442E841 28.478853V92 0.958184360E6841 28.4615621830 0.279 3110902930 28069367488 4 0.3776-920202930 280693158045 0.37732779978 39 20643772.56 0.43152083282012 2706391V60598 0.27932083282012 2706391V60598 0.27930561437451 28.0836801133 0.75010561437451 28.0836801133 0.75010191114525 2.0737V4.613 0.10897600129399 28.6615580371 0.37796987300257 34.014394035 0.37796930440257 34.014372.56 0.431 6930399399 28.614372.56 0.431 3448154528 20.05 4280371 0.377 3447972411 20.05 4280371 0.37789440847399 28.653349V533 0.108841117278 2 11.6259980661 0.37784376Ve0257 34.0259V3.094 0.10.768387e0257 34.008.12V461 0.377768387e0257 34.008.12V461 0.37775306e89736 20.208494035 0.37772248000654 22.194669V461 0.37758365387500 20.618809V461 0.37750-92114528 20.1019650449 0.2323271 619399 28.6839070661 0.37731728862954 22.68.3621830 0.27979631419399 28.683063.613 0.10829631409399 28.683063.613 0.10827190530257 34. 79399V92 0.95821734989403 28.25.9640275 0.37721734989403 28.25.9640275 0.377.1212872729 2.64.9V)0 0.13483538612303 -6. 282760598 0.27983538472303 -6. 282760598 0.-32289274474 3 -6.-317600598 0.-32289275174 3 -6.-317600598 0.-3213535019399 28.-356860598 0.-3222625000257 34.7611V488 4 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z87 78rillou i76574 78rillou i7657temratc! 0 pseudopotmeninalis not77 876emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont86250E12 - er8or( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre90028674 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre839761490 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre911731490 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-8739( 0.es:169738.203271 46.199eV)779 0.1294390.1294390636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5198E+01 ( 34.115eV)0 0)0 5274497814 2.4175650449 0.23214171078 39 20685422.56 0.43114007308 39 20685168746 0.43163811657451 28.474634V461 0.37733821477451 28.4697940275 0.377 2933991308 36.4591901133 0.7501292V621308 36.4591600321 0.314388911178 1 28.459072.56 0.431523962178 1 28.4397V4.613 0.10812014302930 2806256V60598 0.27930400678 39 20283304035 0.377 025006E46 220073894035 0.377 0245102930 2800738790661 0.37731016349390 2800732V)0 0.13497635579399 28.6145290597 0.23207229854528 20.063458045 0.37704942730257 34.0938374256 0.30194570972411 20.05 734V461 0.37792344430257 34.0931290597 0.232.1225087399 28.653744.613 0.10884077330257 34.0258790661 0.3778320480623 22.0256410598 0.27974 34740257 34.011205.317 0.23277628654528 20.06111101 0.27988352519399 28.601583.094 0.10.747E2520257 34.204359V461 0.37758680039399 28.661883.094 0.10.19233409399 28.108673.094 0.10.13744160654 22.63512)0562 0.37732525249399 28.2088570661 0.37731609017137 20.0536070661 0.37731464324257 34.283299V461 0.37725950800257 34.6730621830 0.27973372037500 20.2633600321 0.3142-9202078 2 11.265235.317 0.23214720449399 28.04.0V3.094 0.10.95880472303 -6. 28612V461 0.3775892486E123 -6. 13578746 0.-01269- e474 3 -6.-317360598 0.-3267017734902 11.-61824.767 0.27982236e60654 22.-353300598 0.-3228229726022E-6.-5 77701 0.1286-871873523 28.6353-8749( 0.es:169738.288802 46.199eV)774 01V300150.1294390636859eV)0 0.8u )0 04551E+01 0.136545V)0 5198E+01 ( 34.115eV)0 0)0 4980031308 36.401763.613 0.10814131372410 2806894540275 0.377 8901557451 28.48.0760598 0.27933612631308 36.3780420598 0.27933612621308 36.3780420598 0.27932930372410 28065nt860321 0.31438898302930 2806930990597 0.23212624478 39 206433V60598 0.27932624478 39 206433V60598 0.27931925691308 36.4244570661 0.377108271878 1 28.0836 2.56 0.431585077378 1 28.08359)01 0.43138037901308 36.479334V461 0.37738037901308 36.479334V461 0.37798557426022E-6.061794035 0.37796830499399 28.614359V461 0.37796830499399 28.614359V461 0.37793784012411 20.05 499V92 0.95887663749399 28.63.932.56 0.43187663749399 28.63.932.56 0.43184935430257 34.053114.613 0.108828187278 2 11.625532.56 0.431803207178 2 11.0178V488 4 0.37778598672411 20.01.3890597 0.23278598662411 20.01.3890597 0.23276259519399 28.6017570661 0.377430038178 2 11.1127850449 0.23236998739399 28.1080290597 0.23234772330257 34.6354621830 0.27934772330257 34.6354621830 0.27934579050257 34.635412V461 0.37729308326022E-6.2649V5480 0.37729308346022E-6.2649V5480 0.37724358414528 20.6616290597 0.23219787669403 28.25.3801133 0.75011405514528 20.630104.767 0.75011405494528 20.630104.767 0.750502875974 3 -6. 133290597 0.-7937299764902 11.-61016.76 0.-7910463254528 20.725847.76 0.-7910463264528 20.725847.76 0.-7919292496022E-6.-5 259V461 0.1286-871873523 28.6353-8759( 0.es:169738.374332 46.199eV)774 01V308746.1294390636859eV)0 0.8u )0 04551E+01 0.136545V)0 5198E+01 ( 34.115eV)0 0)0 4649602930 2806978650449 0.23214571319390 2806976510598 0.27933828657451 28.474612.767 0.750e3691319390 2806732V)0 0.1343e373487814 2.36125 035 0.377 304976E46 22035 5600321 0.31438875V)2930 280693035.317 0.2320289e077451 28.4438040275 0.377 225217E418 36.337345071( 0.128319656178 0 280621e69V461 0.37730729251308 36.49n192.56 0.43158496520343 2004595660598 0.27930424518 39 20283335.317 0.2321021642E841 28.073841.317 0.23297343844528 20.063489.767 0.75099983529399 28.6614231569 0.37792636126022E-6.0502V60581 0.903895- e30257 34.0433600321 0.3148817709E349 28.0539940275 0.37785450187500 20.231254.613 0.1088024300623 22.053192.56 0.43183265489399 28.625735.317 0.23281546126022E-6.0231900321 0.31480489956022E-6.0109V)01 0.43176631154528 20.06166)091 0.27978630472411 20.01.3V488 4 0.37741477449399 28.11228488 4 0.37738416500257 34.1354V50449 0.23235504489736 20.2356265058 0.97035457789736 20.2356490597 0.232345 4660654 22.635394035 0.37731988617137 20.053705.317 0.23227722846022E-6.264534V461 0.37726002526022E-6.264072.56 0.43156553220349 28.645505.317 0.23203741279399 28. 397V9V92 0.95884863572303 -6. 28312V461 0.37762026471123 -6. 116890597 0.-7958888422303 -6.-616V21830 0.301828880874 3 -6.-232V)0 0.-3213861354528 20.730774.767 0.27986828700654 22.-47589V461 0.1286-871873523 28.6353-8769( 0.es:169738.459867 46.199eV)774 013.08746.1294390636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5198E+01 ( 34.115eV)0 0)0 4571319390 2806976510598 0.27934227247451 28.4537150597 0.23213828657451 28.474612.767 0.750e3691319390 2806732V)0 0.1343e373487814 2.36125 035 0.377 304976E46 22035 5600321 0.31438875V4E841 28.459035.317 0.2320289e06E46 2203438040275 0.377 225217E418 36.337345071( 0.128319656178 0 280621e69V461 0.37730729251308 36.49n192.56 0.43158496520343 2004595660598 0.27930424518 39 20283335.317 0.2321021642E841 28.073841.317 0.23297343854528 20.063489.767 0.75099983479399 28.6144231569 0.37792636154528 20.05 2V60581 0.903895- e878 2 11.2533600321 0.3148817710623 22.0539940275 0.37785450126022E-6.053254.613 0.10880243088528 20.653192.56 0.43183265489399 28.625735.317 0.232815461e0257 34.0251900321 0.31480489956022E-6.0109V)01 0.43176631154528 20.06166)091 0.27978630472411 20.01.3V488 4 0.37741477439399 28.66128488 4 0.37738416500257 34.1354V50449 0.23235504472411 20.6356265058 0.970354578078 2 11.2356490597 0.232345 4689736 20.235394035 0.37731988689736 20.253705.317 0.23227722850257 34.664534V461 0.37726002526022E-6.264072.56 0.43156553500257 34.6455040275 0.377 8743278 39 28. 397V9V92 0.958848630174 3 -6.264312V461 0.37762026461123 -6. 116890597 0.-7958888432303 -6.-616V21830 0.301828889194 3 -6.-232V)0 0.-3213861349399 28.-35774.767 0.27986828700654 22.-47589V461 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z87t Porin: 460 == CBrilliorunZont77ectmoesd80378 Porin: 460 == CBrilliorunZont77ectmoesd8037temratc! 0 pseudopotmeninalis not77 880emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon93873774 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre95783374 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre959erro4 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre975246112 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-8779( 0.es:169738.545794 46.199eV)779 0.1294390.1294390636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5198E+01 ( 34.115eV)0 0)0 4980057131 20.401763.613 0.10814131378 39 206854540275 0.377 8901557451 28.48.0760598 0.27933612621308 36.3780420598 0.27933612621308 36.3780420598 0.27932930372410 28065nt860321 0.3143889834E841 28.4590990597 0.23212624478 39 206433V60598 0.27932624478 39 206433V60598 0.27931925691308 36.4244570661 0.37710827114525 2.0836 2.56 0.43158507747505 20045959)01 0.43138037750151 20.073334V461 0.37738037750151 20.073334V461 0.37798557444528 20.063794035 0.37796830514528 20.063359V461 0.37796830514528 20.063359V461 0.37793784072411 20.05 499V92 0.95887663788528 20.653932.56 0.43187663768528 20.653932.56 0.43184935387500 20.231114.613 0.10882818787650 27.227532.56 0.43180320754528 20.0618V488 4 0.37778598680257 34.0113890597 0.23278598680257 34.0113890597 0.23276259520257 34.2047570661 0.37743003820349 28.1617850449 0.23236998739399 28.1080290597 0.23234772350257 34.6354621830 0.27934772340257 34.6354621830 0.27934579060654 22.635402V461 0.37729308350257 34.6649V5480 0.37729308330257 34.6649V5480 0.37724358414528 20.6616290597 0.23219787669403 28.25.3801133 0.7501140553E528 20.635104.767 0.75011405500349 28.630104.767 0.750502868174 3 -6. 133290597 0.-79372985174 3 -6.-61016.76 0.-7910463239399 28.-25847.76 0.-7910463249399 28.-25847.76 0.-7919292487650 27.-5 259V461 0.1286-871873523 28.6353-8789( 0.es:169738.630924 46.199eV)779 0.1294390.1294390636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5198E+01 ( 34.115eV)0 0)0 5366117135 2.4445374256 0.301 5274497814 2.4175650449 0.23214171078 39 20685422.56 0.43113811657451 28.474634V461 0.37733821477451 28.4697940275 0.377 29339E6841 28.4591901133 0.75012921V)2930 2806931600321 0.31438889911619 2004590701133 0.750123962178 1 28.4397V4.613 0.10812014302930 2806256V60598 0.27930400678 39 20283304035 0.377 025006E46 220073894035 0.377 0245102930 2800738790661 0.37731016349390 2800732V)0 0.13497635599399 28.6145290597 0.23207229844528 20.063458045 0.37704942720257 34.2938374256 0.30194570954528 20.05 734V461 0.37792344412411 20.05 1290597 0.232.1225068528 20.653744.613 0.10884077354528 20.0258790661 0.37783204787650 27.2276410598 0.27974 34740257 34.011205.317 0.23277628640257 34.01111101 0.27988352519399 28.601583.094 0.10.747E2520257 34.204359V461 0.37758680020349 28.161883.094 0.10.19233409399 28.108673.094 0.10.13744160654 22.63512)0562 0.37732525249399 28.2088570661 0.37731609119399 28.6836070661 0.37731464319399 28.683299V461 0.37725950800257 34.6730621830 0.27973372037500 20.2633600321 0.3142-920224257 34.263235.317 0.23214720420349 28.6450V3.094 0.10.95880452303 -6. 28612V461 0.3775892474E123 -6. 13578746 0.-01269203174 3 -6.-317360598 0.-3267018204902 11.-61824.767 0.27982236e87650 27.-343300598 0.-3228229746022E-6.-5 77701 0.1286-871873523 28.6353-8799( 0.es:169738.716455 46.199eV)779 0.1294390.1294390636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5198E+01 ( 34.115eV)0 0)0 5250887814 2.417509V406 0.37714-94878 39 20685899V92 0.9581891442E841 28.478853V92 0.9581891441E841 28.478853V92 0.95818436017135 2.4615621830 0.279 3110902930 28069367488 4 0.3776-920202930 280693158045 0.37732779978 39 20643772.56 0.43152083282012 2706391V60598 0.27932083282012 2706391V60598 0.27930561437451 28.0836801133 0.75010561437451 28.0836801133 0.75010191114525 2.0737V4.613 0.1089760023E349 28.0615580371 0.37796987440257 34.014394035 0.37796930440257 34.014372.56 0.431 6930440257 34.014372.56 0.431 3447972411 20.05 4280371 0.377 3447972411 20.05 4280371 0.37789440188528 20.653349V533 0.10884186189399 28.625909V533 0.108841815e0257 34.0259V5.317 0.232768387e0257 34.008.12V461 0.37776838730257 34.008.12V461 0.37775306e72411 20.077494035 0.37772247952419 28.194669V461 0.37758365380349 28.661809V461 0.37750-92139399 28.1089650449 0.2323271 624257 34.2839070661 0.37731728862954 22.68.3621830 0.27979631419399 28.683063.613 0.10829631409399 28.683063.613 0.10827190546022E-6.264399V92 0.95821734989403 28.25.9640275 0.37721734959403 28.25.9640275 0.377.1212880349 28.6459V)0 0.13483539157303 -6. 282760598 0.27983538472303 -6. 282760598 0.-32289270874 3 -6.-317600598 0.-32289273574 3 -6.-317600598 0.-3213535700257 34.-356860598 0.-3222625046022E-6.-691V488 4 0.1286-871873523 28.6353-8809( 0.es:169738.801986 46.199eV)779 0.1294390.1294390636859eV)0 0.8u )0 04551E+018V308746545V)0 5198E+01 ( 34.115eV)0 0)0 59 3967451 28.4172090598 0.2793436994E841 28.4973110598 0.27933898902930 2806713V60581 0.90373667952418 36.678eV3.76 0.12814627687814 2.361535.317 0.2320312522E841 28.459768746 0.4316-941691308 36.459268746 0.4316-633678 39 206433790597 0.23212426682012 2706398150597 0.23212089520343 2004208990597 0.23211728657131 20.29n194035 0.377 06217878 1 28.08n9V)01 0.43138039447131 20.073329V461 0.37730004911308 36.073226.76 0.12899042314528 20.0639570661 0.37707220529399 28.66145)01 2 0.12896222399399 28.614185045 0.37793881188528 20.65 545.317 0.23289164587500 20.253263.613 0.10886011387500 20.2314001133 0.75088212768528 20.6531890597 0.23284359354528 20.0259V)0 0.13479387126022E-6.0106V)01 0.43176336534 87 20.001544035 0.377835309e0257 34.008012V461 0.377711088178 2 11.194359V461 0.37758905257134 22.161944035 0.37738604709399 28.108505.317 0.23232354372411 20.6538V3.094 0.10.31041000257 34.68.445.317 0.232-9497024257 34.28302488 4 0.37728601187500 20. 797860598 0.27926676610257 34. 7928488 4 0.37728561989403 28.25.8540275 0.37720742019399 28. 59634V461 0.377376V)500349 28.645799V461 0.37731369094528 20.630514.767 0.75078337922303 -6. 28eV4.613 0.10867966+02)22 -6.279186.76 0.-793344040E4 3 -6.-31558746 0.-0114325239399 28.-358990597 0.30123466039399 28.-6138501 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z88t Porin: 460 == CBrilliorunZont781 882 Porin: 460 == CBrilliorunZont781 88 78rillou i76584emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont85375E12 - er8or( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre58660174 - er8or( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre193157230 - er8or( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre-88619E12 - er8or( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera te)= : Lagrange Multiplier tol0 once too high:.6455571248908487807-803u )0 0+Try us 0a smaller time 334pu )0 0+Gram-Schmidt be 0000E+02) Warnsi:thogionamiactio /pefo1n)= 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera te)= : Lagrange Multiplier tol0 once too high:.685562458693082587E3009u )0 0+Try us 0a smaller time 334pu )0 0+Gram-Schmidt be 0000E+02) Warnsi:thogionamiactio /pefo1n)= 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-8819( 0.es:1697335626558 46.199eV)779 0545V)0 .1294390636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5198E+01 ( 34.115eV)0 0)0 4535V4E841 28.4955521830 0.279 3955520343 2003649V5480 0.37718910487814 2.370882.76 0.12814666557451 28.469635480 0.377181918E6841 28.4598V488 4 0.377 311424E841 28.4596860321 0.314389579878 1 28.3352265058 0.97012589952418 36.6472595058 0.97012543264528 36.647eV4.613 0.10811561711619 20041.4265058 0.97010639978 39 2045995)01 0.43138620978 39 204599110598 0.27930174087814 2.0736801133 0.7501011696E46 220073512.767 0.75099508890257 34.079186.76 0.75098695)40257 34.0148V488 4 0.37794329412411 20.05 634V461 0.37793623988528 20.65 47488 4 0.3778789923E349 28.053919V92 0.9588725803E349 28.0537440275 0.37785825514528 20.0303540598 0.27983413654528 20.0256990597 0.23280312962954 22.02112488 4 0.37776958230257 34.008.4101 0.27988357734 87 20.0015890597 0.23274823340257 34.2043265058 0.97044960387500 20.621235.317 0.23233433278 39 28. 9051488 4 0.3773e269-72411 20.63505)01 0.43131584649399 28.2085901133 0.75030421424257 34.2832790597 0.23229651252954 22.60806)091 0.279255903e0257 34.6619650449 0.23223130872729 2.65075V0275 0.377209478178 9 2.650709V406 0.37715751119399 28.647286V406 0.37715201779399 28.64713488 4 0.3779 - 4157303 -6. 285660598 0.3014737525E122 -6.27982)091 0.30175399592303 -6.-530521830 0.301eV466039399 28.-3 6300598 0.-3222344600257 34.767089V461 0.1286-871873523 28.6353-8829( 0.es:1697335747549 46.199eV)779 051294390.1294390636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5198E+01 ( 34.115eV)0 0)0 4545772410 280608589V461 0.3773413e852418 36.68n195045 0.37733945264528 36.671947045 0.37733546247451 28.4699V00321 0.3143e375327451 28.4692600321 0.3143e088911619 2004594540275 0.377 2936447505 2006932030154 0.279 2666978 39 206434V2.56 0.43152482501619 200439967045 0.37731784287451 28.477844V461 0.377305214E6841 28.0086370661 0.3773051616900 20008662.56 0.43158201117135 2.0737580371 0.37711060831308 36.07337488 4 0.37799930254528 20.078eV3.76 0.1289766213E349 28.0615V5480 0.377947873e0257 34.093793045 0.37793720030257 34.0935V)01 0.43189891787500 20.253326.76 0.128889632178 2 11.0402V60581 0.9038826480623 22.0532030154 0.27983373530257 34.02238701 2 0.12879747630257 34.0617110598 0.279745866178 2 11.017014.767 0.75075206030257 34.0084601133 0.75075V)5546022E-6.208448V461 0.37754636639399 28.1259980 0.134363e3372411 20.6358V4.613 0.108e3382050257 34.635085045 0.37731818562954 22.68.658045 0.37730126924257 34.283199V533 0.10828690300257 34.6735374256 0.30127447E29399 28. 7946)091 0.27923216624257 34.2633150597 0.23218536600257 34.253034V461 0.37738172880349 28.6459990597 0.23213376e89403 28.230645071( 0.12874575172303 -6. 280290597 0.30189753764902 11.-312450449 0.-0173268304902 11.-619921830 0.3011V006746022E-6.-3453)091 0.30122065060654 22.767014.767 0.1286-871873523 28.6353-8839( 0.es:16973358V4636 46.199eV)779 0.1294390.1294390636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5198E+01 ( 34.115eV)0 0)0 5424911308 36.4119760598 0.27914678187451 28.498.4101 0.27914171078 39 20685422.56 0.43113811657451 28.474634V461 0.37733821477451 28.4697940275 0.377 29339E6841 28.4591901133 0.75012921V)2930 2806931600321 0.314388899178 1 28.4590701133 0.750123962178 1 28.4397V4.613 0.10812014302930 2806256V60598 0.27930400678 39 20283304035 0.377 025006E46 220073894035 0.377 0245102930 2800738790661 0.37731016349390 2800732V)0 0.13497635600257 34.6145290597 0.23207229880257 34.614458045 0.377049427e0257 34.0938374256 0.30194570954528 20.05 734V461 0.37792344420257 34.2931290597 0.232.1225068528 20.653744.613 0.108840773e0257 34.0258790661 0.37783204787650 27.2276410598 0.27974 34780257 34.011205.317 0.23277628654528 20.06111101 0.27988352530257 34.008583.094 0.10.747E2520257 34.204359V461 0.37758680009399 28.161883.094 0.10.19233439399 28.108673.094 0.10.13744130257 34.63512)0562 0.37732525230257 34.6088570661 0.37731609017137 20.0536070661 0.37731464324257 34.283299V461 0.37725950800257 34.6730621830 0.27973372037500 20.2633600321 0.3142-9202e0257 34.661235.317 0.23214720449399 28.04.0V3.094 0.10.95880782303 -6. 28612V461 0.377589248874 3 -6. 13578746 0.-01269200474 3 -6.-317360598 0.-3267018014902 11.-61824.767 0.27982236e49399 28.-353300598 0.-3228229787650 27.-5 77701 0.1286-871873523 28.6353-8849( 0.es:1697335918150 46.199eV)779 0.1294390.1294390636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5198E+01 ( 34.115eV)0 0)0 4967578 39 20458769V461 0.37734137178 39 206851V488 4 0.37734137178 39 206851V488 4 0.377339451878 1 28.48.069V461 0.37733707672012 2706743110598 0.27933229302930 280693999V92 0.95812871211619 2004590201133 0.75012803552418 36.6478690597 0.23212382752418 36.634634V461 0.37732382782418 36.634634V461 0.37730607418 39 202838601133 0.75010200357131 20.0737V488 4 0.37730200357131 20.0737V488 4 0.37794628854528 20.063849V533 0.1089774443E349 28.061599V533 0.1089774442E349 28.061599V533 0.10894138680257 34.093589.767 0.75092545102937 34.2931860598 0.27991670654528 20.0419450598 0.27991670644528 20.0419450598 0.279833724e0257 34.02538701 2 0.12888654230257 34.022494035 0.37779280730257 34.061574.767 0.75076621359399 28.601859V461 0.37776621359399 28.601859V461 0.37775541252954 22.0085V)0 0.13442213278 39 28.1615V2.56 0.431408597178 2 11.161119V92 0.95834516409399 28.635394035 0.37733725087399 28.635177035 0.37733725087399 28.635177035 0.37732307294257 34.283735.317 0.23227515800257 34.6735V2.56 0.43127515800257 34.6735V2.56 0.431195082178 9 2.65028088 4 0.37730939+178 9 2.621975.317 0.232605627174 3 -6. 136490597 0.232605625974 3 -6. 136490597 0.-7958288464902 11.-61583.094 0.-79582885174 3 -6.-61583.094 0.-7930982326022E-6.-219890597 0.-7919947289403 28.-5 4110598 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z88temratc! 0 pseudopotmeninalis not77 886emratc! 0 pseudopotmeninalis not77 88t Porin: 460 == CBrilliorunZont77ectmoesd80388emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon883673490 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre844049490 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre890325E12 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre89563674 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-8859( 0.es:1697401548681 46.199eV)779 01V300150.1294390636859eV)0 0.8u )0 04551E+01 0.136545V)0 5198E+01 ( 34.115eV)0 0)0 5820118 39 2045887101 0.27914180872721 28.48.5890597 0.23274026831308 36.685169V461 0.37733859752418 36.6787150597 0.23213859782418 36.6787150597 0.23213387e31308 36.66 4280371 0.377388946E6841 28.459089.767 0.75012640308 39 20645396.767 0.75012640308 39 20645396.767 0.75012332247505 2006385V90597 0.2321171176E46 2200991460661 0.37730578978 39 2045978488 4 0.37730335778 39 204591201133 0.75010335778 39 204591201133 0.750941224e0257 34.0556265058 0.97093626068528 20.65 47488 4 0.37793626058528 20.65 47488 4 0.37790871499399 28.6487660581 0.90388590568528 20.65302)0562 0.37788590528528 20.65302)0562 0.37783728314528 20.0217850449 0.232823543e0257 34.0254170661 0.37780784072411 20.017051.317 0.23277837222411 20.017181.317 0.23277837182411 20.017181.317 0.2327725V)54528 20.06101101 0.27942306279399 28.161514.613 0.10839766514528 20.6358265058 0.970355649078 2 11.2356790597 0.23235564800257 34.6356790597 0.23235484230257 34.6356V)0 0.13432325100257 34.68.8070 0.13432325100257 34.68.8070 0.13429412182411 20.6080V60581 0.90375745160654 22.6472801133 0.750751430174 3 -6.2640401133 0.750751431674 3 -6.2640401133 0.750358681974 3 -6. 28962.094 0.-7951751192303 -6.-614090597 0.-79930888194 3 -6.-235360598 0.-32930888294 3 -6.-235360598 0.-32179282178 9 2.-458790661 0.1286-871873523 28.6353-8869( 0.es:1697401589211 46.199eV)779 01V308746.1294390636859eV)0 0.8u )0 04551E+01 0.136545V)0 5198E+01 ( 34.115eV)0 0)0 4678407451 28.498.210598 0.27934327872721 28.48.9890597 0.23274138319390 28068147388 4 0.37733990157451 28.48.069V461 0.37733640172012 27067411488 4 0.37733449417135 2.4615990597 0.23212910972410 280693135.317 0.23202831008 39 206459150597 0.23212445657451 28.43.867045 0.37732335V)2930 2806385660661 0.37730806477451 28.2354060661 0.3773070853E46 220099149V461 0.37730658911619 200099005.317 0.23200506278 39 20459589.767 0.75093546758528 20.65 462.56 0.431 3565338528 20.65 4670661 0.37789498700654 22.2533540598 0.27986982349399 28.63.66)091 0.2798589253E349 28.0533760598 0.27985783187500 20.2313V9V461 0.37794755662954 22.635063.613 0.10883717600257 34.6217870661 0.37780856790257 34.6210030154 0.27980281890257 34.67784)0 0.1347946)480349 28.0106231569 0.37775130430257 34.061535.317 0.23240932478 39 28.161149V533 0.1083830V614528 20.63541101 0.27937789100349 28.104285.317 0.23236329730257 34.635883.094 0.10.162775078 2 11.23587101 0.27935513560654 22.6356650449 0.232317975078 2 11.28.6560598 0.279e0741662954 22.68.3650597 0.23212486000257 34.631399V533 0.108971275674 3 -6.227645.317 0.23247176771123 -6. 11285045 0.377307445594 3 -6. 28835.317 0.-7956914782303 -6.-6154)091 0.301738414474 3 -6.-28012V461 0.27982596300257 34.-31 V461 0.279854)7114528 20.26421701 0.1286-871873523 28.6353-8879( 0.es:1697401174742 46.199eV)774 013.08746.1294390636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5198E+01 ( 34.115eV)0 0)0 4478997451 28.498409V406 0.37714327512721 28.48.989V461 0.37734138172410 2806894721830 0.279 3990157451 28.48.069V461 0.37733640172012 27067411488 4 0.37733449417135 2.4615990597 0.23212910972410 280693135.317 0.23202831008 39 206459150597 0.23212445657451 28.43.867045 0.37732335V)2930 2806385660661 0.37730806477451 28.2354060661 0.3773070853E46 220099149V461 0.37730658911619 200099005.317 0.23200506218 39 20283589.767 0.75093546758528 20.65 462.56 0.431 3565338528 20.65 4670661 0.37789498699399 28.6483540598 0.27986982349399 28.63.66)091 0.27985892680257 34.0533760598 0.27985783162954 22.6353V9V461 0.37794755649399 28.63.063.613 0.10883717487650 27.2277870661 0.37780856854528 20.0250030154 0.27980281890257 34.67784)0 0.1347946)426022E-6.0106231569 0.37775130422411 20.017535.317 0.23240932478 39 28.161149V533 0.1083830V758528 20.63541101 0.27937789100349 28.104285.317 0.23236329730257 34.635883.094 0.10.1627751E8 2 11.23587101 0.27935513630257 34.6356650449 0.23231797417137 20.0536560598 0.279e0741662954 22.68.3650597 0.23212485994528 20.630399V533 0.108971275674 3 -6.227645.317 0.23247177247123 -6. 11285045 0.377307445694 3 -6. 28835.317 0.-7956914792303 -6.-6154)091 0.301738420504 3 -6.-28012V461 0.27982596300257 34.-31 V461 0.279854)7100654 22.-4721701 0.1286-871873523 28.6353-8889( 0.es:1697401260.12 46.199eV)774 0.1294390.1294390636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5198E+01 ( 34.115eV)0 0)0 5820118 39 2045887101 0.27914180878 39 206855890597 0.232740268878 1 28.48.169V461 0.37733859752418 36.6787150597 0.23213859782418 36.6787150597 0.23213387e47451 28.4694280371 0.377388946E6841 28.459089.767 0.75012640308 39 20645396.767 0.75012640308 39 20645396.767 0.75012332247505 2006385V90597 0.2321171176E46 2200991460661 0.37730578977451 28.25978488 4 0.37730335778 39 204591201133 0.75010335778 39 204591201133 0.75094122699399 28.6556265058 0.9709362610623 22.05 47488 4 0.3779362604623 22.05 47488 4 0.37790871188528 20.6537660581 0.90388590568528 20.65302)0562 0.37788590528528 20.65302)0562 0.37783728300257 34.6217850449 0.23282354387650 27.2274170661 0.37780784056022E-6.010951.317 0.23277837222411 20.017181.317 0.23277837212411 20.017181.317 0.23277255649399 28.66101101 0.27942306279399 28.161514.613 0.10839766514528 20.6358265058 0.970355649078 2 11.2356790597 0.23235564800257 34.6356790597 0.23235484230257 34.6356V)0 0.13432325124257 34.2838070 0.13432325124257 34.2838070 0.13429412182411 20.6080V60581 0.90375745160654 22.6472801133 0.750751429774 3 -6.2640401133 0.750751429374 3 -6.2640401133 0.750358689774 3 -6.228962.094 0.-7951751962303 -6.-614090597 0.-79930886494 3 -6.-235360598 0.-32930886794 3 -6.-235360598 0.-32179282178 9 2.-458790661 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z88temratc! 0 pseudopotmeninalis not77 890emratc! 0 pseudopotmeninalis not77 89t Porin: 460 == CBrilliorunZont781 892emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon968223E12 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre506458712 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre102373490 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre196595E12 - er8or( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-8899( 0.es:1697401345803 46.199eV)774 0.1294390.1294390636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5198E+01 ( 34.115eV)0 0)0 4967578 39 20458769V461 0.37734137178 39 206851V488 4 0.37734137178 39 206851V488 4 0.377339451878 1 28.48.069V461 0.37733707664528 36.6713110598 0.27933229302930 280693999V92 0.95812871117135 2.4590201133 0.75012803552418 36.6478690597 0.23212382782418 36.634634V461 0.37732382782418 36.634634V461 0.37730607418 39 202838601133 0.75010200357131 20.0737V488 4 0.37730200347131 20.0737V488 4 0.3779462882E349 28.061849V533 0.1089774442E349 28.061599V533 0.1089774442E349 28.061599V533 0.10894138680257 34.093589.767 0.7509254514623 22.05 1860598 0.27991670700654 22.2539450598 0.27991670654528 20.0419450598 0.27983372389399 28.62538701 2 0.12888654314528 20.021494035 0.37779280749399 28.661574.767 0.75076621334 87 20.001859V461 0.37776621334 87 20.001859V461 0.37775541272411 20.0775V)0 0.13442213100349 28.1615V2.56 0.431408599178 2 11.161119V92 0.95834516424257 34.235394035 0.37733725087399 28.635177035 0.37733725027399 28.635177035 0.37732307319399 28.683735.317 0.23227515929399 28. 795V2.56 0.43127515800257 34.6735V2.56 0.431195082178 9 2.65028088 4 0.37730939+178 9 2.621975.317 0.232605628874 3 -6. 136490597 0.232605628774 3 -6. 136490597 0.-7958288222303 -6.-61583.094 0.-7958288272303 -6.-61583.094 0.-7930982339399 28.-259890597 0.-7919947287650 27.-5 4110598 0.1286-871873523 28.6353-8909( 0.es:1697401431334 46.199eV)779 0.1294390.1294390636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5198E+01 ( 34.115eV)0 0)0 66998878 1 28.45.3650597 0.23214678187451 28.498.4101 0.27914171078 39 20685422.56 0.43113811657451 28.474634V461 0.37733821477451 28.4697940275 0.377 2933991308 36.4591901133 0.750129298878 1 28.6931600321 0.314388899178 1 28.4590701133 0.750123962178 1 28.4397V4.613 0.10812014302930 2806256V60598 0.27930400678 39 20283304035 0.377 025006E46 220073894035 0.377 0245102930 2800738790661 0.37731016349390 2800732V)0 0.13497635600257 34.6145290597 0.23207229844528 20.063458045 0.37704942730257 34.0938374256 0.30194570954528 20.05 734V461 0.37792344420257 34.2931290597 0.232.1225068528 20.653744.613 0.10884077354528 20.0258790661 0.37783204787650 27.2276410598 0.27974 34740257 34.011205.317 0.23277628640257 34.01111101 0.27988352519399 28.601583.094 0.10.747E2520257 34.204359V461 0.37758680039399 28.661883.094 0.10.19233300257 34.108673.094 0.10.13744150257 34.63512)0562 0.37732525252954 22.6088570661 0.377316091078 2 11.28.6070661 0.37731464330257 34.608299V461 0.377259509078 2 11.2730621830 0.27973372037500 20.2633600321 0.3142-920224257 34.263235.317 0.23214720430257 34.64.0V3.094 0.10.958805674 3 -6.227612V461 0.377589246174 3 -6. 13578746 0.-0126920232303 -6.-317360598 0.-3267018222303 -6.-61824.767 0.27982236e87650 27.-343300598 0.-3228229746022E-6.-5 77701 0.1286-871873523 28.6353-8919( 0.es:1697401516860 46.199eV)779 0.1294390.1294390636859eV)0 0.8u )0 04551E+018V308746545V)0 5198E+01 ( 34.115eV)0 0)0 5372397814 2.4178370661 0.3773413e512721 28.48.195045 0.37733945220343 200364947045 0.37733546247451 28.4699V00321 0.3143e375327451 28.4692600321 0.3143e088911619 2004594540275 0.377 2936447505 2006932030154 0.279 2666952418 36.6474V2.56 0.43152482501619 200439967045 0.37731784287451 28.477844V461 0.377305214E6841 28.0086370661 0.3773051616900 20008662.56 0.43158201117135 2.0737580371 0.37711060831308 36.07337488 4 0.37799930162954 22.678eV3.76 0.1289766223E349 28.0615V5480 0.37794787354528 20.05 793045 0.37793720030257 34.0935V)01 0.43189891788528 20.653326.76 0.12888963254528 20.0412V60581 0.90388264420257 34.2532030154 0.279833738e0257 34.02538701 2 0.12879747630257 34.0617110598 0.279745867178 2 11.017014.767 0.75075206030257 34.0084601133 0.75075V)510623 22.008448V461 0.377546366178 2 11.1259980 0.134363e341E8 2 11.2358V4.613 0.108e3382050257 34.635085045 0.37731818549399 28.208658045 0.37730126830257 34.608199V533 0.108286904078 2 11.2735374256 0.30127447E46022E-6.26446)091 0.27923216700654 22.2633150597 0.232185366178 9 2.650034V461 0.37738172860654 22.6479990597 0.23213376700257 34.631645071( 0.12874575282303 -6. 280290597 0.3018974825E122 -6.2792450449 0.-017326595E123 -6.-619921830 0.3011V006726022E-6.-3453)091 0.30122065054528 20.767014.767 0.1286-871873523 28.6353-8929( 0.es:1697417376437 46.199eV)779 0545V)0 1V300150636859eV)0 0.8u )0 04551E+01545V)0 0.1365198E+01 ( 34.115eV)0 0)0 4427501619 2004992600321 0.3143e900901308 36.370822.56 0.43113357752418 36.678e650597 0.23213250-97451 28.469069V461 0.37733250-97451 28.469069V461 0.37732951334 85 200693245.317 0.23202671508 39 2064548088 4 0.37732671498 39 2064548088 4 0.37732525808 39 2064502)0562 0.37713888657451 28.4 19990597 0.23211600214525 2.0838401133 0.7501036026900 20008194035 0.377 0206030255 2.0737701133 0.75010206030255 2.0737701133 0.75010199437451 28.073754V461 0.37796720340257 34.014319V92 0.95895107699399 28.655889V461 0.37795107699399 28.655889V461 0.3778740309E349 28.0537850449 0.232863288178 2 11.2314910449 0.232863288178 2 11.2314910449 0.23282943e878 2 11.2215V9V461 0.3778 293726022E-6.021121V461 0.3778 293726022E-6.021121V461 0.37780265387500 20.2778410598 0.27975401999399 28.601548V461 0.37754 45420349 28.1280160598 0.279e4199950257 34.6352990598 0.279e4199950257 34.6352990598 0.279e38243078 2 11.235205045 0.37730)51349399 28.2082595058 0.970271 4e87650 27.2643790597 0.23222726987650 27.214185045 0.37722726967650 27.214185045 0.37718362000257 34.6479V488 4 0.37738362000257 34.6479V488 4 0.37736056649399 28.04.369V461 0.37731238872729 2.63.0590597 0.30134949417303 -6.-319570661 0.30119 39054528 20.7311130661 0.30119 39054528 20.7311130661 0.301201929078 2 11.-5154)091 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z89 78rillou i76594 78rillou i7659temratc! 0 pseudopotmeninalis not77 896emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont91905E12 - er8or( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre58693274 - er8or( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre180279E12 - er8or( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre78290374 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-8939( 0.es:1697417463668 46.199eV)779 0512943901V300150636859eV)0 0.8u )0 04551E+01545V)0 0.1365198E+01 ( 34.115eV)0 0)0 4394402930 2806351790597 0.23213929152418 36.6789040275 0.377 87876178 0 280671548V461 0.37713360077451 28.46935 035 0.377 3360067451 28.46935 035 0.377 29325878 1 28.69319088 4 0.377326457178 0 2806474170661 0.377326457178 0 2806474170661 0.37732629911619 2004433290597 0.37731519411619 20041.3460661 0.37730522850251 28.008634V461 0.377302955878 1 28.008062.56 0.43158220512721 28.0738160598 0.2793019 930255 2.0735240598 0.2793019 930255 2.0735240598 0.27996052154528 20.06313488 4 0.37796052154528 20.06313488 4 0.3779588303E349 28.0610910449 0.2328713710623 22.0536850449 0.2328713710623 22.0536850449 0.23286597080257 34.0535650449 0.23282924999399 28.628566.76 0.12880258680257 34.011849V533 0.10880226290257 34.677831V533 0.10880226280257 34.677831V533 0.10875623162954 22.677588V461 0.37753931788528 20.16195 035 0.377343269e0257 34.235345071( 0.128343269e0257 34.235345071( 0.12834017800257 34.635257035 0.37733326400257 34.635067045 0.37725501700654 22.2639V9V92 0.95825501699399 28.2639V9V92 0.95823997730257 34.663512.767 0.75019335420349 28. 352265058 0.97015519679399 28.6472231569 0.37715519679399 28.6472231569 0.3778 - e1974 3 -6. 252970661 0.30134767E46303 -6.-31943.094 0.-7931190726022E-6.-340401133 0.-7931190726022E-6.-340401133 0.-7920117182411 20.-5 474.767 0.1286-871873523 28.6353-8949( 0.es:1697417547498 46.199eV)779 0.12943901V300150636859eV)0 0.8u )0 04551E+01545V)0 0.1365198E+01 ( 34.115eV)0 0)0 43096878 1 28.48.9V9V92 0.95814131372410 2806894540275 0.377 8901562410 2806890760598 0.27933612602930 2806710420598 0.27933612602930 2806710420598 0.279329303E6841 28.4591860321 0.31438898302930 2806930990597 0.23212624478 39 206433V60598 0.27932624478 39 206433V60598 0.27931925487814 2.3244570661 0.377108271878 1 28.0086 2.56 0.431585077378 1 28.00859)01 0.43138037837451 28.073334V461 0.37738037837451 28.073334V461 0.37798557454528 20.063794035 0.37796830499399 28.663359V461 0.37796830499399 28.663359V461 0.37793784012411 20.05 499V92 0.95887663749399 28.63.932.56 0.43187663739399 28.63.932.56 0.43184935420257 34.253114.613 0.10882818730257 34.022532.56 0.4318032070623 22.0618V488 4 0.37778598687500 20.2773890597 0.23278598667500 20.2773890597 0.23276259519399 28.6017570661 0.37743003820349 28.1617850449 0.23236998720349 28.1080290597 0.23234772327399 28.6354621830 0.27934772327399 28.6354621830 0.27934579060654 22.635402V461 0.37729308360654 22.6649V5480 0.37729308350257 34.6649V5480 0.37724358414528 20.6616290597 0.23219787669403 28.25.3801133 0.75011405514528 20.635104.767 0.75011405500349 28.630104.767 0.750502874274 3 -6. 133290597 0.-7937299504902 11.-61016.76 0.-7910463226022E-6.-21847.76 0.-7910463226022E-6.-21847.76 0.-7919292400257 34.-5 259V461 0.1286-871873523 28.6353-8959( 0.es:1697417630026 46.199eV)779 0.12943901V300150636859eV)0 0.8u )0 04551E+01545V)0 0.1365198E+01 ( 34.115eV)0 0)0 5770008 39 2042.9160598 0.27934575487451 28.49866101 0.27914180872721 28.48.5890597 0.23273859752418 36.6787150597 0.23213859782418 36.6787150597 0.23213387e31308 36.66 4280371 0.37738894617135 2.459089.767 0.75012640308 39 20645396.767 0.75012640308 39 20645396.767 0.75012332247505 2006385V90597 0.2321171176E46 2200991460661 0.37730578978 39 2045978488 4 0.37730335778 39 204591201133 0.75010335778 39 204591201133 0.75094122612411 20.05 6265058 0.97093626058528 20.65 47488 4 0.37793626058528 20.65 47488 4 0.37790871314528 20.0537660581 0.90388590544528 20.04102)0562 0.37788590534528 20.04102)0562 0.377837283878 2 11.2217850449 0.23282354326022E-6.0214170661 0.37780784022411 20.017951.317 0.23277837190257 34.677181.317 0.23277837190257 34.677181.317 0.23277255622411 20.01701101 0.27942306278 39 28.161514.613 0.10839766478 39 28.1358265058 0.97035564880349 28.6356790597 0.23235564880349 28.6356790597 0.232354842e0257 34.2356V)0 0.13432325119399 28.6838070 0.13432325119399 28.6838070 0.13429412117137 20.0530V60581 0.90375745160654 22.6472801133 0.750751432674 3 -6.2640401133 0.750751432074 3 -6.2640401133 0.750358685174 3 -6. 28962.094 0.-7951752014902 11.-614090597 0.-79930891294 3 -6.-235360598 0.-32930891394 3 -6.-235360598 0.-3217928239399 28.-458790661 0.1286-871873523 28.6353-8969( 0.es:1697417999560 46.199eV)779 01V3001501V300150636859eV)0 0.8u )0 04551E+01 0.136 0.1365198E+01 ( 34.115eV)0 0)0 4931847505 20045063101 0.27914035412721 28.48.19301 0.27914035412721 28.48.19301 0.27914035412721 28.48.19301 0.27913944764528 36.67194601 0.27913944754528 36.67194601 0.2791294422E841 28.4592231569 0.37712667578 39 206434990597 0.23212667578 39 206434990597 0.23212667578 39 206434990597 0.23210818577451 28.2354V9V92 0.958106551878 1 28.008995045 0.377306551878 1 28.008995045 0.377306551878 1 28.008995045 0.37790360714528 20.053589.767 0.75090360704528 20.053589.767 0.75090360704528 20.053589.767 0.75087950880257 34.053935.317 0.23287950880257 34.053935.317 0.23287950880257 34.053935.317 0.232836002878 2 11.221744V461 0.37781613487650 27.2272V60581 0.90381613467650 27.2272V60581 0.90378582327399 28.2773V)0 0.13478582327399 28.2773V)0 0.13478582327399 28.2773V)0 0.13441021654528 20.161163.613 0.10841021624528 20.161163.613 0.10836679127399 28.635981.317 0.23236679117399 28.635981.317 0.23236679107399 28.635981.317 0.23234380390257 34.635279.317 0.23234380390257 34.635279.317 0.23234380380257 34.635279.317 0.23212047950257 34.6332790597 0.232420745974 3 -6. 131401133 0.750420745174 3 -6. 131401133 0.750420740874 3 -6. 131401133 0.-01788859944 3 -6.-23147.76 0.-79788863744 3 -6.-23147.76 0.-79788863944 3 -6.-23147.76 0.-7916042544528 20.-4.3650597 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z89t Porin: 460 == CBrilliorunZont77ectmoesd80398 Porin: 460 == CBrilliorunZont77ectmoesd8039temratc! 0 pseudopotmeninalis not77 900emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon66950374 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre837828230 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre87066174 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre987813490 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-8979( 0.es:1697417804090 46.199eV)779 01V3087461V300150636859eV)0 0.8u )0 04551E+01 0.136 0.1365198E+01 ( 34.115eV)0 0)0 4925764528 36.450662.56 0.43154515387451 28.498499V92 0.95814133672410 2806894600321 0.31434133672410 2806894600321 0.31433908002930 28067184601 0.27913857542418 36.678709V461 0.37732988134 85 200693345.317 0.23202909572410 2806931280371 0.37738707134 85 200647588V461 0.37738707134 85 200647588V461 0.37730851977451 28.235512.767 0.75010851977451 28.235512.767 0.75010814418 39 20291 V461 0.23211742588 39 2029123101 0.27939824514528 20.0534V9V461 0.37799824287650 27.0534V9V461 0.37796954254528 20.0356760598 0.2798530V7178 2 11.231214.613 0.10884797339399 28.63.0701133 0.75084797329399 28.63.0701133 0.7508462703E349 28.0530660581 0.90383150467650 27.22762488 4 0.37780827339399 28.618995045 0.3778043584623 22.061888045 0.3778043583623 22.061888045 0.377797411178 2 11.0177110598 0.27941372467650 27.177946.613 0.10839563614528 20.635762.56 0.43138071920349 28.1083600321 0.31437922087399 28.108319V92 0.95837501767650 27.177205.317 0.23237501757650 27.177205.317 0.232347783e0257 34.2354650449 0.23234778330257 34.2354650449 0.232880851674 3 -6.2643V488 4 0.377213116574 3 -6. 136290597 0.23220473782303 -6. 775V70597 0.23220473682303 -6. 775V70597 0.-326686045E123 -6.-618190597 0.-3266860504902 11.-618190597 0.-3210893939399 28.-259650449 0.-0113672726022E-6.-347210598 0.1286-871873523 28.6353-8989( 0.es:1697417889621 46.199eV)779 013.087461V300150636859eV)0 0.8u )0 04551E+01545V)0 0.1365198E+01 ( 34.115eV)0 0)0 4925764528 36.450662.56 0.43154515387451 28.498499V92 0.95814133672410 2806894600321 0.31434133672410 2806894600321 0.31433908042418 36.67884601 0.27913857542418 36.678709V461 0.37732988134 85 200693345.317 0.2320290955E410 2806931280371 0.37738707172410 280647588V461 0.37738707134 85 200647588V461 0.37730851977451 28.235512.767 0.75010851967451 28.235512.767 0.75010814418 39 20291 V461 0.23211742518 39 2029123101 0.27939824514528 20.0534V9V461 0.37799824514528 20.0534V9V461 0.37796954029399 28.63.67101 0.2798530V7178 2 11.231214.613 0.10884797362954 22.6350701133 0.75084797352954 22.6350701133 0.7508462709E349 28.0530660581 0.90383150487650 27.22762488 4 0.3778082724623 22.061995045 0.37780435790257 34.677888045 0.37780435780257 34.011888045 0.37779741130257 34.0617110598 0.27941372400349 28.104946.613 0.10839563614528 20.635762.56 0.43138071920349 28.1083600321 0.3143792214623 22.108319V92 0.95837501787399 28.108205.317 0.23237501787399 28.108205.317 0.23234778330257 34.2354650449 0.23234778330257 34.2354650449 0.232880850374 3 -6.2643V488 4 0.377213117474 3 -6. 136290597 0.23220473852303 -6. 775V70597 0.23220473762303 -6. 775V70597 0.-326686055E123 -6.-618190597 0.-3266860584902 11.-618190597 0.-3210893944528 20.-259650449 0.-0113672726022E-6.-347210598 0.1286-871873523 28.6353-8999( 0.es:1697417945152 46.199eV)774 0.12943901V300150636859eV)0 0.8u )0 04551E+01545V)0 0.1365198E+01 ( 34.115eV)0 0)0 4931847505 20045063101 0.27914464312721 28.4983600321 0.31414035412721 28.48.19301 0.27914035412721 28.48.19301 0.27913944754528 36.67194601 0.27913944754528 36.67194601 0.2791294422E841 28.4592231569 0.37712667578 39 206434990597 0.23212667578 39 206434990597 0.23212667578 39 206434990597 0.23210818577451 28.2354V9V92 0.958106551878 1 28.008995045 0.377306551878 1 28.008995045 0.377306551878 1 28.008995045 0.37790360734528 20.041589.767 0.75090360434528 20.041589.767 0.75090360424528 20.041589.767 0.75087951129399 28.63.935.317 0.23287951119399 28.053935.317 0.23287950880257 34.053935.317 0.23283600214528 20.021744V461 0.37781613487650 27.2272V60581 0.90381613487650 27.2272V60581 0.90378582380257 34.0113V)0 0.13478582380257 34.0113V)0 0.13478582310257 34.0113V)0 0.1344102164623 22.161163.613 0.1084102161623 22.161163.613 0.10836679117399 28.635981.317 0.23236679117399 28.635981.317 0.23236679107399 28.635981.317 0.23234380390257 34.635279.317 0.23234380390257 34.635279.317 0.23234380380257 34.635279.317 0.23212047960654 22.6332790597 0.232420746774 3 -6. 131401133 0.750420746074 3 -6. 131401133 0.750420740174 3 -6. 131401133 0.-01788859444 3 -6.-23147.76 0.-79788863944 3 -6.-23147.76 0.-79788864144 3 -6.-23147.76 0.-7916042544528 20.-4.3650597 0.1286-871873523 28.6353-9009( 0.es:169742.060682 46.199eV)774 0.12943901V300150636859eV)0 0.8u )0 04551E+01545V)0 0.1365198E+01 ( 34.115eV)0 0)0 4575487451 28.49866101 0.27914180872721 28.48.5890597 0.23274026831308 36.685169V461 0.37733859782418 36.6787150597 0.23213859782418 36.6787150597 0.23213387e31308 36.66 4280371 0.377388946E6841 28.4590890597 0.23212640308 39 20645396.767 0.75012640308 39 20645396.767 0.75012332247505 2006385V90597 0.2321171176E46 2200991460661 0.37730578978 39 2045978488 4 0.37730335778 39 204591201133 0.75010335778 39 204591201133 0.750941226e0257 34.0556265058 0.97093626058528 20.65 47488 4 0.3779362604623 22.05 47488 4 0.37790871314528 20.0537660581 0.90388590534528 20.04102)0562 0.37788590528528 20.65302)0562 0.37783728087650 27.2277850449 0.23282354630257 34.0224170661 0.37780784039399 28.618951.317 0.2327783720623 22.061181.317 0.2327783720623 22.061181.317 0.23277255622411 20.01701101 0.27942306278 39 28.161514.613 0.10839766400257 34.1088265058 0.97035564780349 28.6356790597 0.23235564780349 28.6356790597 0.232354842e0257 34.2356V)0 0.13432325230257 34.6088070 0.13432325224257 34.2838070 0.13429412117137 20.0530V60581 0.90375745160654 22.6472801133 0.750751432374 3 -6.2640401133 0.750751431774 3 -6.2640401133 0.7503586880E4 3 -6. 28962.094 0.-7951751972303 -6.-614090597 0.-79930887944 3 -6.-235360598 0.-32930888194 3 -6.-235360598 0.-3217928224257 34.-458790661 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z90t Porin: 460 == CBrilliorunZont781 902 Porin: 460 == CBrilliorunZont781 90 78rillou i76904emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont90595E12 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre11748874 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre191178712 - er8or( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre189065E12 - er8or( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-9019( 0.es:169742.146213 46.199eV)774 0.12943901V300150636859eV)0 0.8u )0 04551E+01545V)0 0.1365198E+01 ( 34.115eV)0 0)0 43096878 1 28.48.9V9V92 0.95814131372410 2806894540275 0.377 8901557451 28.48.0760598 0.27933612602930 2806710420598 0.27933612622930 2806710420598 0.27932930372410 2806931860321 0.31438898302930 2806930990597 0.23212624498 39 206453V60598 0.27932624478 39 206433V60598 0.27931925397814 2.3244570661 0.377108271878 1 28.0086 2.56 0.431585077478 1 28.00859)01 0.43138037752418 36.073334V461 0.37738037752418 36.073334V461 0.37798557454528 20.063794035 0.37796830499399 28.663359V461 0.37796830499399 28.663359V461 0.37793784012411 20.05 499V92 0.95887663749399 28.63.932.56 0.43187663749399 28.63.932.56 0.43184935449399 28.63.114.613 0.10882818730257 34.022532.56 0.43180320722411 20.0178V488 4 0.37778598680257 34.0113890597 0.23278598680257 34.0113890597 0.23276259530257 34.0087570661 0.37743003820349 28.1617850449 0.23236998739399 28.6080290597 0.232347723e0257 34.2354621830 0.27934772330257 34.2354621830 0.27934579087399 28.635402V461 0.37729308360654 22.6649V5480 0.37729308360654 22.6649V5480 0.37724358399399 28.2636290597 0.23219787669403 28.25.3801133 0.75011405524257 34.235104.767 0.75011405514528 20.635104.767 0.750502878874 3 -6. 133290597 0.-793729945E123 -6.-61016.76 0.-7910463244528 20.-25847.76 0.-7910463244528 20.-25847.76 0.-7919292482411 20.-5 259V461 0.1286-871873523 28.6353-9029( 0.es:169742.231744 46.199eV)779 0.12943901V300150636859eV)0 0.8u )0 04551E+018V308746 0.1365198E+01 ( 34.115eV)0 0)0 4394402930 2806351790597 0.23213929172012 2706749060598 0.27933787602930 280671548V461 0.37713360067451 28.46935 035 0.377 3360067451 28.46935 035 0.377 29325178 1 28.45919088 4 0.377326457178 0 2806474170661 0.377326457178 0 2806474170661 0.37732629898 39 206453290597 0.37731519411619 20041.3460661 0.3773052286900 20008634V461 0.377302955878 1 28.008062.56 0.43158220512721 28.0738160598 0.2793019 930255 2.0735240598 0.2793019 930255 2.0735240598 0.27996052112411 20.06313488 4 0.37796052112411 20.06313488 4 0.3779588303E349 28.0610910449 0.23287137187500 20.2316850449 0.23287137187500 20.2316850449 0.23286597087500 20.2315650449 0.23282925030257 34.022566.76 0.12880258680257 34.011849V533 0.10880226310257 34.011831V533 0.10880226310257 34.011831V533 0.10875623172411 20.077588V461 0.37753931788528 20.16195 035 0.37734326930257 34.235345071( 0.12834326930257 34.235345071( 0.12834017800257 34.635257035 0.377333265078 2 11.235067045 0.37725501699399 28.2639V9V92 0.95825501699399 28.2639V9V92 0.95823997749399 28.263512.767 0.75019335420349 28. 352265058 0.970155197178 2 11.6472231569 0.37715519700654 22.2472231569 0.3778 - 89974 3 -6. 252970661 0.3013476735E123 -6.-31943.094 0.-7931190754528 20.7310401133 0.-7931190754528 20.7310401133 0.-7920117187650 27.-5 474.767 0.1286-871873523 28.6353-9069( 0.es:1697431091316 46.199eV)779 0545V)0 1V308746636859eV)0 0.8u )0 04551E+01545V)0 0.1365198E+01 ( 34.115eV)0 0)0 4659012930 2806358900321 0.31434145472410 280689494035 0.377 3370727451 28.469385045 0.37713865437451 28.4690V488 4 0.37732976042418 36.653147.76 0.37732970542418 36.6531V4.613 0.10812815831308 36.6458740275 0.377 2625087399 206433V 035 0.377 274276E46 2203310420598 0.27931519764528 36.612566.76 0.12811376012930 280008236.76 0.12811359)18 39 202831900321 0.31430265057131 20.073935.317 0.232110675878 1 28.07839588 4 0.37799740149399 28.67434188 4 0.37797875354528 20.063635.317 0.232968395078 2 11.663354035 0.37798688012411 20.05 21101 0.2799 537604528 20.053909V92 0.9588721209E349 28.05373101 0.2793458953E349 28.0530160581 0.90383330389399 28.625373.094 0.10.81853254528 20.020271.094 0.10.81508254528 20.020154035 0.377833643e0257 34.0251410598 0.27974899722411 20.017199V533 0.10841894600349 28.161409V406 0.37738427900257 34.108457035 0.377348225078 2 11.235473.094 0.10.14805530257 34.235471.094 0.10.27432329399 28. 794601133 0.75024853560654 22.663763.613 0.10823977430257 34.6635201133 0.75021063800257 34.65373101 0.27920038687500 20. 59455.317 0.23217750820349 28.247812.767 0.75015787650349 28.247296.767 0.75013383e878 2 11.6316470661 0.3016 214162303 -6.-617590597 0.3019 4920694 3 -6.-234900321 0.- 4912724257 34.-450590597 0.30117908374257 34.-458760598 0.1286-871873523 28.6353-9049( 0.es:1697431176857 46.199eV)779 0512943901V308746636859eV)0 0.8u )0 04551E+01545V)0 0.1365198E+01 ( 34.115eV)0 0)0 4489372410 280691 V461 0.23214166657451 28.48.5500321 0.31433500411619 200463736.767 0.75013392311619 2004634V9V461 0.377130478178 1 28.45950 035 0.377 2909502930 2806931280371 0.37738789)18 39 206458030154 0.279 2726978 39 2064363101 0.27912161778 39 20331095045 0.37731695929398 36.612822.56 0.4311059976900 20008862.56 0.43158307178 39 20008047.76 0.37730163447505 2000737170661 0.37730078657451 28.073422.56 0.43199494129399 28.67.0760598 0.279993711178 2 11.0710460598 0.279982785078 2 11.65798488 4 0.37791746934528 20.041962.56 0.431 0449444528 20.041619V461 0.3779647319E349 28.05353101 0.27934931752954 22.6351170661 0.37783456790257 34.621719V461 0.3778 816169008 20.020263.613 0.10881049800257 34.621056.76 0.12880736387500 20.2779V00321 0.31478088794500 20.277244V461 0.37741794039399 28.6613760598 0.27938429478 39 28.135457035 0.37734996790257 34.2355231569 0.37734968600257 34.235562.56 0.43130526654528 20.68.3070 0.13427903487650 27.6735V3.613 0.10823230260654 22.6633265058 0.97021114787650 27.6537460661 0.3772082004623 22. 5562 035 0.377 7985520349 28.2478940275 0.377 2705649399 28.6314V488 4 0.37730277554528 20.6277970661 0.30162945772303 -6.-617130661 0.301892601944 3 -6.-234280371 0.- 4650326022E-6.-34987.76 0.-7917637400654 22.-477990661 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z90temratc! 0 pseudopotmeninalis not77 906emratc! 0 pseudopotmeninalis not77 90t Porin: 460 == CBrilliorunZont77ectmoesd80908emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont85395E12 - er8or( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre16242874 - er8or( bfore)= 838287 -603 ( -04 1742109E-13 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre8250E4630 - error( bfore)= 838287 -603 ( -04 1213163E-13 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre85209374 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-90t9( 0.es:1697431262377 46.199eV)779 0.12943901V308746636859eV)0 0.8u )0 04551E+01545V)0 0.1365198E+01 ( 34.115eV)0 0)0 4571-97451 28.4356V70661 0.37734227246231 28.48.7150597 0.23213828657451 28.474612.767 0.75013691312721 28.4732V)0 0.1343e373412721 28.468255V461 0.3771304976900 20459519V461 0.37712875042418 36.653036.76 0.12812790087399 20643804.767 0.75012252178 39 20331345071( 0.128119656178 0 2806225600321 0.31430729257451 28.09e1960321 0.314304965878 1 28.008565.317 0.23211424518 39 2028336488 4 0.37730216424251 28.07380188 4 0.37797343844528 20.063489.767 0.75097113512411 20.0634231569 0.37792636172411 20.0572V60581 0.90389519944528 20.0413600321 0.3148817709E349 28.053995045 0.37785450152954 22.635254035 0.37785243020257 34.2531960321 0.3148362 487650 27.22776488 4 0.377815 21878 2 11.2211900321 0.31480489944528 20.0149060598 0.27976631144528 20.014669V461 0.37778633487650 27.2143V488 4 0.3774147844623 22.16128488 4 0.37738416587399 28.1084540275 0.37735504480349 28.6356665058 0.97035453790257 34.2356490597 0.23234514e87650 27.235394035 0.37731988617137 20.05370 035 0.37727722860654 22.673534V461 0.37726002560654 22.673073.094 0.10.16553552419 28.2475040275 0.377 8741287650 27. 53739V92 0.958848632544 3 -6.264309V92 0.958620262274 3 -6. 136890597 0.-7958888462303 -6.-61602.094 0.-79828883024 3 -6.-232V)0 0.-0113869387650 27.-347750449 0.-0116828724257 34.-455790661 0.1286-871873523 28.6353-9069( 0.es:1697431348908 46.199eV)779 0.12943901V308746636859eV)0 0.8u )0 04551E+01545V)0 0.1365198E+01 ( 34.115eV)0 0)0 4670487451 28.4989270661 0.37734327516231 28.48.989V92 0.95814138287451 28.48.4760598 0.27933990152951 28.48.069V461 0.37733640172721 28.473117045 0.37733449417721 28.4685990597 0.23212910972410 280693135.317 0.23212831008 39 206459150597 0.23212445652951 28.437967.76 0.37732335002930 2806315660321 0.31430806472410 2802354060321 0.31430708502930 2800991400321 0.31430658911619 20009900 035 0.377 0506218 39 20283589.767 0.75093546758528 20.65 462.56 0.431 3565329399 28.65 4670661 0.37789499704528 20.0533550449 0.23286982349399 28.63.669V461 0.37785892680257 34.0533760598 0.27985783150257 34.0533V9V461 0.37794755652954 22.635063.613 0.10883718467650 27.227781V533 0.10880856790257 34.6210030154 0.27980281880257 34.0118460661 0.37779463467650 27.2616260598 0.27976130410257 34.011535.317 0.23240932400257 34.161149V533 0.10838300901309 28.10841101 0.27937489087399 28.1082860598 0.279363295e0257 34.235883.094 0.10.16277480349 28.63587101 0.27935513560654 22.635665045 0.377317975078 2 11.2086560598 0.27930741664528 20.68.3650597 0.23212485994650 27. 53399V533 0.108971285374 3 -6.2646V9V461 0.377471871974 3 -6. 132850449 0.2323074414E4 3 -6. 28837.76 0.-795691485E123 -6.-615480371 0.- 738e21444 3 -6.-230080371 0.- 2546324257 34.-31 V461 0.- 54871178 2 11.-4521701 0.1286-871873523 28.6353-9089( 0.es:1697431433436 46.199eV)779 01V3001501V308746636859eV)0 0.8u )0 04551E+01 0.136 0.1365198E+01 ( 34.115eV)0 0)0 4729397814 2.4015470661 0.37734729387814 2.4015470661 0.37734 33707451 28.48.4600321 0.31434133672410 2806894600321 0.31433908002930 28067184601 0.27913857542418 36.678709V461 0.37732988134 85 200693345.317 0.23202909572410 2806931280371 0.37738707134 85 200647588V461 0.37738707154 85 200647588V461 0.37730851977451 28.235512.767 0.75010851977451 28.235512.767 0.75010814418 39 20291 V461 0.23211742588 39 2029123101 0.27939824514528 20.0534V9V461 0.37799824504528 20.0534V9V461 0.3779695403E349 28.05367101 0.2798530V7178 2 11.231214.613 0.10884797362954 22.6350701133 0.75084797352954 22.6350701133 0.75084627080257 34.0530660581 0.90383150467650 27.22762488 4 0.3778082724623 22.061995045 0.37780435790257 34.677888045 0.37780435780257 34.011888045 0.377797411178 2 11.0177110598 0.27941372487399 28.108946.613 0.10839563601309 28.108762.56 0.43138071901309 28.1083600321 0.31437922087399 28.108319V92 0.95837501767650 27.177205.317 0.23237501757650 27.177205.317 0.23234778330257 34.2354650449 0.23234778330257 34.2354650449 0.232880851144 3 -6.2643V488 4 0.377213118174 3 -6. 136290597 0.2322047373E4 3 -6. 285V70597 0.2322047350E4 3 -6. 285V70597 0.-326686054E123 -6.-618190597 0.-326686066E123 -6.-618190597 0.-3210893926022E-6.-219650449 0.-0113672782411 20.-347210598 0.1286-871873523 28.6353-908 ( 0.es:1697431518966 46.199eV)779 01V3087461V308746636859eV)0 0.8u )0 04551E+01 0.136 0.1365198E+01 ( 34.115eV)0 0)0 4486502930 2806354200321 0.31434237731308 36.685745.317 0.23204199346231 28.48.56101 0.27914145487451 28.489494035 0.377 4101097451 28.489371035 0.377 4101097451 28.489371035 0.377 3056742418 36.653569V461 0.37732978642418 36.653317V461 0.37732978632418 36.653317V461 0.377329237178 1 28.45916488 4 0.37730909811619 20009968488 4 0.37730878141619 20009960188 4 0.37730878141619 20009960188 4 0.37730876511619 2000995V488 4 0.37787123880257 34.0537V60581 0.90386665500349 28.2315690581 0.90386665480349 28.2315690581 0.90384489687500 20.2310760598 0.279841817e0257 34.0259070 0.13483280667650 27.2276620 0.13483280507650 27.2276620 0.13482241797650 27.2273790661 0.37781985677650 27.227319V461 0.3778 349012932 11.221132.56 0.4318 348872729 2.221132.56 0.43180967272729 2.22103101 0.27940357272729 2.108944.613 0.10839123200257 34.1086 2.56 0.43139123270257 34.1086 2.56 0.43138462401309 28.1085V5480 0.37738788420349 28.1285V5.317 0.23237406580349 28.128179.317 0.23237406550349 28.128179.317 0.23236441030257 34.2359990597 0.232565453474 3 -6. 13539V92 0.958323091174 3 -6. 28879V92 0.958323085494 3 -6. 28879V92 0.95815361662303 -6. 77448V461 0.- 71941714902 11.-619V70597 0.-32892718874 3 -6.-234280371 0.- 892724824 3 -6.-234280371 0.- 3424739399 28.7311090661 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z90temratc! 0 pseudopotmeninalis not77 910emratc! 0 pseudopotmeninalis not77 91t Porin: 460 == CBrilliorunZont781 912emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon87131174 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre893141730 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre899725730 - error( bfore)= 838287 -603 ( -04 1742109E-13 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre968481730 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-909 ( 0.es:1697431604500 46.199eV)779 013.087461V308746636859eV)0 0.8u )0 04551E+01545V)0 0.1365198E+01 ( 34.115eV)0 0)0 4486542418 36.6354200321 0.31434237731308 36.685745.317 0.23204199346231 28.48.56101 0.27914145497451 28.489494035 0.377 4101097451 28.489371035 0.377 4101097451 28.489371035 0.377 305675E410 280693569V461 0.37732978642418 36.653317V461 0.37732978642418 36.653317V461 0.377329237178 1 28.45916488 4 0.37730909811619 20009968488 4 0.37730878141619 20009960188 4 0.37730878141619 20009960188 4 0.37730876511619 2000995V488 4 0.377871239178 2 11.2317V60581 0.903866655178 2 11.2315690581 0.90386665500349 28.2315690581 0.90384489700349 28.2310760598 0.279841817e0257 34.0259070 0.13483280612932 11.2216620 0.13483280607650 27.2276620 0.1348224214623 22.2273790661 0.37781985289399 28.625319V461 0.3778 348872729 2.221132.56 0.4318 348862729 2.221132.56 0.43180967289399 28.62503101 0.27940357310257 34.108944.613 0.10839123280349 28.1286 2.56 0.43139123270257 34.1086 2.56 0.43138462367650 27.1775V5480 0.37738788439399 28.6085V5.317 0.23237406567650 27.177179.317 0.23237406550349 28.128179.317 0.23236441027399 28.6359990597 0.232565452874 3 -6. 13539V92 0.958323090974 3 -6. 28879V92 0.958323089894 3 -6. 28879V92 0.95815361382303 -6. 77448V461 0.- 71941774902 11.-619V70597 0.-32892725874 3 -6.-234280371 0.- 892726224 3 -6.-234280371 0.- 3424744528 20.-311090661 0.1286-871873523 28.6353-910 ( 0.es:1697431690031 46.199eV)779 0.12943901V308746636859eV)0 0.8u )0 04551E+01545V)0 0.1365198E+01 ( 34.115eV)0 0)0 4729412721 28.4015470661 0.37734729372721 28.4015470661 0.37734133687451 28.4894600321 0.31434133672410 2806894600321 0.31433908002930 28067184601 0.27913857542418 36.678709V461 0.37732988134 85 200693345.317 0.23202909572410 2806931280371 0.37738707134 85 200647588V461 0.37738707154 85 200647588V461 0.37730851977451 28.235512.767 0.75010851977451 28.235512.767 0.75010814418 39 20291 V461 0.23211742588 39 2029123101 0.27939824504528 20.0534V9V461 0.37799824504528 20.0534V9V461 0.37796954049399 28.63.67101 0.2798530V69E349 28.053214.613 0.10884797352954 22.6350701133 0.75084797352954 22.6350701133 0.75084627080257 34.0530660581 0.90383150467650 27.22762488 4 0.3778082724623 22.061995045 0.37780435790257 34.677888045 0.37780435790257 34.677888045 0.3777974110623 22.0617110598 0.27941372480349 28.128946.613 0.10839563500257 34.108762.56 0.43138071901309 28.1083600321 0.31437922067650 27.177319V92 0.95837501767650 27.177205.317 0.23237501757650 27.177205.317 0.23234778330257 34.2354650449 0.23234778330257 34.2354650449 0.232880850144 3 -6.2643V488 4 0.377213118574 3 -6. 136290597 0.232204736224 3 -6. 285V70597 0.2322047359E4 3 -6. 285V70597 0.-32668606224 3 -6.-618190597 0.-326686064E123 -6.-618190597 0.-3210893926022E-6.-219650449 0.-0113672782411 20.-347210598 0.1286-871873523 28.6353-911 ( 0.es:1697431775561 46.199eV)779 0.12943901V308746636859eV)0 0.8u )0 04551E+01545V)0 0.1365198E+01 ( 34.115eV)0 0)0 4670497451 28.4359270661 0.37734489007451 28.435409V406 0.37714138252951 28.48.47101 0.27933990172410 280689069V461 0.37733640164528 36.671117045 0.37733449417721 28.4685990597 0.23212910972410 280693135.317 0.232128310178 0 2806479150597 0.23212445652951 28.437967.76 0.37732335047505 2006385660321 0.31430806472410 2802354060321 0.31430708502930 2800991400321 0.31430658911619 20009900 035 0.377 0506218 39 20283589.767 0.75093546767650 27.25 462.56 0.431 3565337650 27.25 4670661 0.37789499704528 20.0533550449 0.23286982349399 28.63.669V461 0.37785892680257 34.0533760598 0.27985783150257 34.0533V9V461 0.37794755652954 22.635063.613 0.10883718487650 27.227781V533 0.10880856800257 34.6210030154 0.27980281890257 34.6778460661 0.37779463487650 27.2146260598 0.27976130410257 34.011535.317 0.23240932400257 34.161149V533 0.10838300901309 28.10841101 0.27937489087399 28.1082860598 0.279363295e0257 34.235883.094 0.10.16277490257 34.23587101 0.27935513550257 34.235665045 0.377317975078 2 11.2086560598 0.27930741664528 20.68.3650597 0.23212485980349 28.653399V533 0.108971286224 3 -6. 646V9V461 0.377471871474 3 -6. 132850449 0.2323074427E4 3 -6. 28837.76 0.-795691489E123 -6.-615480371 0.- 738e210E4 3 -6.-230080371 0.- 2546324257 34.-31 V461 0.- 54871178 2 11.-4521701 0.1286-871873523 28.6353-912 ( 0.es:1697431861092 46.199eV)774 0.12943901V308746636859eV)0 0.8u )0 04551E+01545V)0 0.1365198E+01 ( 34.115eV)0 0)0 4440412930 28063529588 4 0.37734227246231 28.48.7150597 0.23213828657451 28.474612.767 0.75013691312721 28.4732V)0 0.1343e373411619 200463255V461 0.3771304975E410 280693519V461 0.3771287505E410 280693036.76 0.12812790087399 20643804.767 0.75012252178 39 20331345071( 0.128119656178 0 2806225600321 0.31430729257451 28.09e1960321 0.314304965878 1 28.008565.317 0.23211424518 39 2028336488 4 0.37730216424251 28.07380188 4 0.37797343854528 20.063489.767 0.75097113544528 20.0634231569 0.37792636167650 27.25 2V60581 0.90389519944528 20.0413600321 0.3148817709E349 28.053995045 0.37785450162954 22.635254035 0.37785243020257 34.2531960321 0.3148362 487650 27.22776488 4 0.377815 2130257 34.0221900321 0.31480489967650 27.2619060598 0.27976631144528 20.014669V461 0.37778633487650 27.2143V488 4 0.3774147844623 22.16128488 4 0.37738416500257 34.1084540275 0.37735504480349 28.6356665058 0.97035453901309 28.2356490597 0.23234514e90257 34.235394035 0.37731988617137 20.05370 035 0.37727722887650 27.673534V461 0.37726002560654 22.673073.094 0.10.16553580349 28.6475040275 0.377 8741294650 27. 53739V92 0.958848631674 3 -6.264309V92 0.958620261274 3 -6. 136890597 0.-795888793E123 -6.-61602.094 0.-79828881024 3 -6.-232V)0 0.-0113869326022E-6.-347750449 0.-0116828700654 22.-475790661 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z91 78rillou i76914 78rillou i7691temratc! 0 pseudopotmeninalis not77 916emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon987411730 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre199373712 - er8or( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre191242E12 - er8or( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre18064144 - er8or( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-9169( 0.es:1697431946626 46.199eV)774 0.12943901V308746636859eV)0 0.8u )0 04551E+018V308746 0.1365198E+01 ( 34.115eV)0 0)0 4489372410 280691 V461 0.23214166657451 28.48.5500321 0.31433500411619 200463736.767 0.75013392311619 2004634V9V461 0.377130478178 1 28.45950 035 0.377 2909502930 2806931280371 0.37738789)18 39 206458030154 0.37738726978 39 2064363101 0.2791216176E46 220331095045 0.37731695929398 36.612822.56 0.4311059976900 20008862.56 0.43158307178 39 20008047.76 0.37730163447505 2000737170661 0.37730078657451 28.073422.56 0.431994941178 2 11.0710760598 0.279993711178 2 11.0710460598 0.279982785078 2 11.65798488 4 0.37791746954528 20.041962.56 0.431 0449444528 20.041619V461 0.377964732178 2 11.23153101 0.27934931752954 22.6351170661 0.37783456789399 28.625719V461 0.3778 81614623 22.227263.613 0.10881049812932 11.221056.76 0.12880736352954 22.6779V00321 0.3147808880623 22.061244V461 0.37741794039399 28.6613760598 0.27938429544528 20.135457035 0.377349967e0257 34.2355231569 0.37734968660654 22.635562.56 0.431305266178 2 11.68.3070 0.134279034178 2 11.6735V3.613 0.10823230172411 20.6633265058 0.97021114901309 28.2537460661 0.37720820087650 27.65362 035 0.377 7985530257 34.2478940275 0.377 2705680349 28.6534V488 4 0.37730277554528 20.6277970661 0.301629458224 3 -6.-617130661 0.301892601824 3 -6.-234280371 0.- 4650326022E-6.-34987.76 0.-7917637400654 22.-477990661 0.1286-871873523 28.6353-9149( 0.es:1697445806195 46.199eV)774 0545V)0 13.08746636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5198E+01 ( 34.115eV)0 0)0 4501778 39 203354621830 0.27934145472410 280689494035 0.377 3370727451 28.469385045 0.37713865437451 28.4690V488 4 0.3773297605E410 280693147.76 0.37732970542418 36.6531V4.613 0.10812815827451 28.4458740275 0.377 2625087399 206433V 035 0.377 274276E46 2203310420598 0.2793151975E410 280612566.76 0.128113760878 1 28.008236.76 0.12811359)18 39 202831900321 0.31430265057131 20.073935.317 0.232110675878 1 28.07839588 4 0.37799740149399 28.67434188 4 0.37797875344528 20.063635.317 0.232968395078 2 11.663354035 0.377986880078 2 11.65721101 0.2799 537604528 20.053909V92 0.95887212100349 28.23173101 0.27934589549399 28.63.0160581 0.90383330387650 27.227673.094 0.10.81853269008 20.020271.094 0.10.81508254528 20.020154035 0.37783364330257 34.0221410598 0.27974899722411 20.017199V533 0.10841894500257 34.161409V406 0.37738428001309 28.108457035 0.37734822490257 34.235473.094 0.10.14805550257 34.235471.094 0.10.27432329399 28. 794601133 0.75024853560654 22.663763.613 0.10823977450654 22.6635201133 0.75021063887650 27.65373101 0.27920038687500 20. 59455.317 0.23217750820349 28.247812.767 0.75015787630257 34.247296.767 0.75013383e49399 28.6316470661 0.3016 21419E123 -6.-617590597 0.3019 4920444 3 -6.-234900321 0.- 4912724257 34.-450590597 0.30117908374257 34.-458760598 0.1286-871873523 28.6353-9159( 0.es:1697445891726 46.199eV)779 05129439013.08746636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5198E+01 ( 34.115eV)0 0)0 4489372410 280691 V461 0.2321416666E46 22038.5500321 0.31433500117721 28.468736.767 0.75013392311619 2004634V9V461 0.377130478178 1 28.45950 035 0.377 2909502930 2806931280371 0.37738789)18 39 206458030154 0.37738726978 39 2064363101 0.2791216176E46 220331095045 0.37731695929398 36.612822.56 0.4311059976900 20008862.56 0.43158307178 39 20008047.76 0.37730163447505 2000737170661 0.3773007866E451 28.073422.56 0.43199494100349 28.2710760598 0.27999371100349 28.2710460598 0.27998278499399 28.65798488 4 0.37791746928528 20.653962.56 0.431 0449454528 20.041619V461 0.37796473200349 28.23153101 0.27934931752954 22.6351170661 0.37783456787650 27.227719V461 0.3778 816154528 20.020263.613 0.10881049789399 28.625056.76 0.12880736367650 27.2619V00321 0.31478088787650 27.214244V461 0.3774179401623 22.1613760598 0.27938429557650 27.177457035 0.37734996760654 22.6355231569 0.37734968680349 28.635562.56 0.43130526649399 28.68.3070 0.13427903399399 28.2735V3.613 0.10823230201309 28.2633265058 0.97021114769403 28.25.7460661 0.3772082004623 22. 5562 035 0.377 7985500654 22.2478940275 0.377 2705614528 20.6354V488 4 0.37730277569403 28.2277970661 0.3016294593E123 -6.-617130661 0.3018926035E123 -6.-234280371 0.- 4650387650 27.-34987.76 0.-79176374178 2 11.-457990661 0.1286-871873523 28.6353-9169( 0.es:1697445977256 46.199eV)779 0.129439013.08746636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5198E+01 ( 34.115eV)0 0)0 4649602930 280635865045 0.377 4571312721 28.4986V70661 0.37733828657451 28.474612.767 0.75013691312721 28.4732V)0 0.1343e373411619 200463255V461 0.3771304976900 20459519V461 0.37712875002930 280693036.76 0.12812790087399 20643804.767 0.75012252178 39 20331345071( 0.128119656178 0 2806225600321 0.31430729257451 28.09e1960321 0.314304965878 1 28.008565.317 0.23211424518 39 2028336488 4 0.37730216424251 28.07380188 4 0.37797343867650 27.263489.767 0.750971135078 2 11.6634231569 0.37792636158528 20.65 2V60581 0.90389519944528 20.0413600321 0.31488177100349 28.231995045 0.37785450100349 28.231254035 0.37785243052954 22.6351960321 0.3148362 489399 28.62576488 4 0.377815 2154528 20.0201900321 0.31480489939399 28.6189060598 0.27976631239399 28.618669V461 0.37778633452954 22.6773V488 4 0.37741478420349 28.16128488 4 0.37738416457650 27.1774540275 0.37735504427399 28.6356665058 0.97035453717399 28.6356490597 0.23234514701309 28.235394035 0.37731988830257 34.60870 035 0.37727722630257 34.273534V461 0.37726002599399 28.273073.094 0.10.16553552419 28.2475040275 0.377 8741287650 27. 53739V92 0.958848633174 3 -6.264309V92 0.958620266174 3 -6. 136890597 0.-795888835E123 -6.-61602.094 0.-79828882024 3 -6.-232V)0 0.-0113869354528 20.7317750449 0.-0116828700654 22.-475790661 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z91t Porin: 460 == CBrilliorunZont77ectmoesd80918 Porin: 460 == CBrilliorunZont77ectmoesd8091temratc! 0 pseudopotmeninalis not77 920emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zont67126E12 - er8or( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre817861730 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre852664930 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre862778730 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera te)= : Lagrange Multiplier tol0 once too high:.26407931805568368574 0onamiactio +Try us 0a smaller time 334pnamiactio +Gram-Schmidt be 0000E+02) Warnsi:thogionamiactio /pefo1n)= 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-9189( 0.es:1697493062787 46.199eV)779 0.129439013.08746636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5198E+01 ( 34.115eV)0 0)0 4670497451 28.4359270661 0.37734327516231 28.48.989V92 0.95814138287451 28.48.4760598 0.27933990152951 28.48.069V461 0.37733640172721 28.473117045 0.37733449417721 28.4685990597 0.23212910972410 280693135.317 0.23212831008 39 206459150597 0.23212445652951 28.437967.76 0.37732335002930 2806315660321 0.31430806472410 2802354060321 0.31430708502930 2800991400321 0.31430658911619 20009900 035 0.377 0506218 39 20283589.767 0.75093546758528 20.65 462.56 0.431 3565337650 27.25 4670661 0.3778949969E349 28.0533550449 0.2328698233E349 28.053669V461 0.37785892680257 34.0533760598 0.27985783162954 22.6353V9V461 0.37794755652954 22.635063.613 0.10883718454528 20.020781V533 0.10880856800257 34.6210030154 0.27980281887650 27.2148460661 0.37779463452954 22.6776260598 0.27976130410257 34.011535.317 0.232409325078 2 11.161149V533 0.10838300920349 28.12841101 0.27937489080349 28.1282860598 0.27936329527399 28.635883.094 0.10.162775078 2 11.23587101 0.279355135e0257 34.235665045 0.377317975078 2 11.2086560598 0.27930741664528 20.68.3650597 0.23212485994650 27. 53399V533 0.108971285124 3 -6. 646V9V461 0.377471870074 3 -6. 132850449 0.2323074439E4 3 -6. 28837.76 0.-7956914972303 -6.-615480371 0.- 738e20694 3 -6.-230080371 0.- 2546324257 34.-31 V461 0.- 54871178 2 11.-4521701 0.1286-871873523 28.6353-9189( 0.es:1697493148318 46.199eV)779 01V30015013.08746636859eV)0 0.8u )0 04551E+01 0.136545V)0 5198E+01 ( 34.115eV)0 0)0 4727102930 28040157588 4 0.37734500387814 2.691 5 V461 0.23214133687451 28.4894600321 0.31434133672410 2806894600321 0.31433908042418 36.67884601 0.27913857542418 36.678709V461 0.37732988134 85 200693345.317 0.23202909572410 2806931280371 0.37738707134 85 200647588V461 0.37738707154 85 200647588V461 0.37730851977451 28.235512.767 0.75010851977451 28.235512.767 0.75010814418 39 20291 V461 0.23211742588 39 2029123101 0.27939824528528 20.6534V9V461 0.37799824514528 20.0534V9V461 0.3779695403E349 28.05367101 0.2798530V73E349 28.053214.613 0.10884797387500 20.2310701133 0.75084797362954 22.6350701133 0.75084627087500 20.2310660581 0.90383150497650 27.22762488 4 0.3778082724623 22.061995045 0.37780435780257 34.011888045 0.37780435760257 34.011888045 0.37779741122411 20.0177110598 0.27941372457650 27.177946.613 0.10839563620349 28.128762.56 0.43138071780349 28.1283600321 0.31437921580349 28.128319V92 0.95837502380349 28.128205.317 0.23237501767650 27.177205.317 0.23234778330257 34.2354650449 0.23234778330257 34.2354650449 0.2328808510E4 3 -6.2643V488 4 0.3772131186E4 3 -6. 136290597 0.23220473962303 -6. 775V70597 0.23220473752303 -6. 775V70597 0.-32668604224 3 -6.-618190597 0.-32668605874 3 -6.-618190597 0.-3210893939399 28.7219650449 0.-0113672754528 20.7317210598 0.1286-871873523 28.6353-9199( 0.es:1697493233848 46.199eV)779 01V30874613.08746636859eV)0 0.8u )0 04551E+01 0.136545V)0 5198E+01 ( 34.115eV)0 0)0 4486542418 36.6354200321 0.31434237716231 28.48.745.317 0.23204199346231 28.48.56101 0.27914145516231 28.48.494035 0.377 4101097451 28.489371035 0.377 4101097451 28.489371035 0.377 305675E410 280693569V461 0.37732978642418 36.653317V461 0.37732978642418 36.653317V461 0.377329237178 1 28.45916488 4 0.37730909811619 20009968488 4 0.37730878141619 20009960188 4 0.37730878141619 20009960188 4 0.37730876511619 2000995V488 4 0.37787123900349 28.2317V60581 0.903866655178 2 11.2315690581 0.903866655178 2 11.2315690581 0.90384489700349 28.2310760598 0.27984181787650 27.2279070 0.13483280612932 11.2216620 0.13483280607650 27.2276620 0.13482242169008 20.0203790661 0.37781985277650 27.227319V461 0.3778 348862729 2.221132.56 0.4318 348852729 2.221132.56 0.43180967289399 28.62503101 0.27940357310257 34.108944.613 0.10839123270257 34.1086 2.56 0.43139123260257 34.1086 2.56 0.43138462344528 20.1355V5480 0.37738788439399 28.6085V5.317 0.23237406567650 27.177179.317 0.23237406550349 28.128179.317 0.23236441030257 34.2359990597 0.232565453574 3 -6. 13539V92 0.95832309062303 -6. 77879V92 0.95832308962303 -6. 77879V92 0.958153612224 3 -6. 28448V461 0.- 719417074 3 -6.-619V70597 0.-32892725944 3 -6.-234280371 0.- 8927263E123 -6.-234280371 0.- 3424754528 20.7311090661 0.1286-871873523 28.6353-9209( 0.es:1697493319379 46.199eV)779 013.0874613.08746636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5198E+01 ( 34.115eV)0 0)0 4501512721 28.4984670661 0.377 4486502930 2806354200321 0.31434199346231 28.48.56101 0.27914145487451 28.489494035 0.377 4101097451 28.489371035 0.377 4101097451 28.489371035 0.377 305675E410 280693512.767 0.75012978642418 36.653317V461 0.37732978642418 36.653317V461 0.377329237178 1 28.45916488 4 0.37730909811619 20009968488 4 0.37730878141619 20009960188 4 0.37730878141619 20009960188 4 0.37730876511619 2000995V488 4 0.3778712379E349 28.0537V60581 0.903866655178 2 11.2315690581 0.903866655178 2 11.2315690581 0.903844897178 2 11.2310760598 0.27984181752729 2.2219070 0.1348328054623 22.2276620 0.13483280489399 28.6256620 0.13482241969008 20.0203790661 0.37781985467650 27.227319V461 0.3778 349012932 11.221132.56 0.4318 348952729 2.221132.56 0.43180967367650 27.227035.317 0.23240357280349 28.128944.613 0.10839123280349 28.1286 2.56 0.43139123001309 28.1086 2.56 0.43138462380349 28.1285V5480 0.37738788410257 34.1085V5.317 0.23237406844528 20.135179.317 0.23237406574528 20.135179.317 0.23236441060654 22.6359990597 0.232565455274 3 -6. 13539V92 0.95832308562303 -6. 77879V92 0.958323083974 3 -6. 28879V92 0.958153615124 3 -6. 28448V461 0.- 719416974 3 -6.-619V70597 0.-32892718644 3 -6.-234280371 0.- 8927195E123 -6.-234280371 0.- 3424739399 28.7311090661 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z92t Porin: 460 == CBrilliorunZont781 922 Porin: 460 == CBrilliorunZont781 92 78rillou i76924emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon893170730 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre88859374 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre968455730 - error( bfore)= 838287 -603 ( -04 1742109E-13 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre98640774 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-9219( 0.es:1697493404110 46.199eV)779 0.129439013.08746636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5198E+01 ( 34.115eV)0 0)0 4729411619 2004015470661 0.37734727154 85 20040157588 4 0.37734133687451 28.4894600321 0.31434133687451 28.4894600321 0.31433908042418 36.67884601 0.27913857542418 36.678709V461 0.37732988134 85 200693345.317 0.23202909572410 2806931280371 0.37738707134 85 200647588V461 0.37738707134 85 200647588V461 0.37730851977451 28.235512.767 0.75010851977451 28.235512.767 0.75010814418 39 20291 V461 0.23211742588 39 2029123101 0.27939824504528 20.0534V9V461 0.37799824504528 20.0534V9V461 0.37796954049399 28.63.67101 0.2798530V7178 2 11.231214.613 0.10884797362954 22.6350701133 0.75084797362954 22.6350701133 0.7508462709E349 28.0530660581 0.90383150452729 2.22162488 4 0.37780827239399 28.618995045 0.37780435780257 34.011888045 0.37780435780257 34.011888045 0.377797411178 2 11.0177110598 0.27941372467650 27.177946.613 0.10839563601309 28.108762.56 0.43138071890257 34.1083600321 0.31437922080349 28.128319V92 0.95837501757650 27.177205.317 0.23237501757650 27.177205.317 0.23234778330257 34.2354650449 0.23234778330257 34.2354650449 0.2328808516E4 3 -6.2643V488 4 0.3772131169E4 3 -6. 136290597 0.2322047363E4 3 -6. 285V70597 0.23220473582303 -6. 775V70597 0.-32668606124 3 -6.-618190597 0.-326686064E123 -6.-618190597 0.-3210893926022E-6.-219650449 0.-0113672782411 20.-347210598 0.1286-871873523 28.6353-9229( 0.es:16974934 0440 46.199eV)779 0.129439013.08746636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5198E+01 ( 34.115eV)0 0)0 4448992930 280635409V406 0.37714327516231 28.48.989V92 0.9581413826E46 22038.47101 0.2793399016E46 22038.069V461 0.37733640172721 28.473117045 0.37733449311619 2004635990597 0.23212910972410 280693135.317 0.23212831008 39 206459150597 0.23212445652951 28.437967.76 0.37732335002930 2806315660321 0.31430806472410 2802354060321 0.31430708502930 2800991400321 0.31430658911619 20009900 035 0.377 0506218 39 20283589.767 0.75093546758528 20.65 462.56 0.431 3565329399 28.65 4670661 0.3778949969E349 28.0533550449 0.23286982349399 28.63.669V461 0.3778589269E349 28.0533760598 0.27985783162954 22.6353V9V461 0.37794755662954 22.635063.613 0.10883718454528 20.020781V533 0.10880856800257 34.6210030154 0.27980281887650 27.2148460661 0.37779463467650 27.2616260598 0.27976130422411 20.017535.317 0.23240932474528 20.161149V533 0.10838300910257 34.10841101 0.27937489080349 28.1282860598 0.27936329527399 28.635883.094 0.10.162775078 2 11.23587101 0.27935513550257 34.235665045 0.37731797490257 34.2086560598 0.27930741670257 34.2083650597 0.23212486+02) 53399V533 0.108971284544 3 -6.2646V9V461 0.377471871074 3 -6. 132850449 0.232307443174 3 -6. 28837.76 0.-79569149224 3 -6.-615480371 0.- 738e20824 3 -6.-230080371 0.- 2546324257 34.-31 V461 0.- 54871178 2 11.-4521701 0.1286-871873523 28.6353-9239( 0.es:1697493575871 46.199eV)779 0.129439013.08746636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5198E+01 ( 34.115eV)0 0)0 4649602930 280635865045 0.377 4227246231 28.48.7150597 0.23213828657451 28.474612.767 0.75013691312721 28.4732V)0 0.1343e373411619 200463255V461 0.3771304976900 20459519V461 0.37712875002930 280693036.76 0.12812790087399 20643804.767 0.75012252178 39 20331345071( 0.128119656178 0 2806225600321 0.31430729257451 28.09e1960321 0.314304965878 1 28.008565.317 0.23211424518 39 2028336488 4 0.37730216424251 28.07380188 4 0.37797343844528 20.063489.767 0.750971135078 2 11.6634231569 0.37792636158528 20.65 2V60581 0.90389519928528 20.6533600321 0.3148817709E349 28.053995045 0.37785450162954 22.635254035 0.37785243020257 34.2531960321 0.3148362 467650 27.22776488 4 0.377815 2130257 34.0221900321 0.31480489939399 28.6189060598 0.27976631152954 22.677669V461 0.37778633452954 22.6773V488 4 0.37741478420349 28.16128488 4 0.37738416500257 34.1084540275 0.37735504460654 22.6356665058 0.97035453901309 28.2356490597 0.23234514e80349 28.635394035 0.37731988680349 28.65370 035 0.37727722850257 34.273534V461 0.37726002587650 27.673073.094 0.10.16553552419 28.2475040275 0.377 8741260654 22.653739V92 0.958848631374 3 -6.264309V92 0.958620263024 3 -6. 136890597 0.-79588885124 3 -6.-61602.094 0.-79828883124 3 -6.-232V)0 0.-0113869387650 27.-347750449 0.-0116828724257 34.-455790661 0.1286-871873523 28.6353-9249( 0.es:1697493666502 46.199eV)774 0.129439013.08746636859eV)0 0.8u )0 04551E+018V308746545V)0 5198E+01 ( 34.115eV)0 0)0 4653880250 280635873.094 0.10.14517972410 28069750)0 0.1343e500411619 200463736.767 0.75013392311619 2004634V9V461 0.377130478178 1 28.45950 035 0.377 2909502930 2806931280371 0.37738789)18 39 206458030154 0.37738726978 39 2064363101 0.27912161778 39 20331095045 0.37731695929398 36.612822.56 0.4311059976900 20008862.56 0.43158307178 39 20008047.76 0.37730163447505 2000737170661 0.3773007866E451 28.073422.56 0.431994941178 2 11.0710760598 0.2799937109E349 28.0710460598 0.27998278499399 28.65798488 4 0.37791746944528 20.041962.56 0.431 0449434528 20.041619V461 0.377964732178 2 11.23153101 0.27934931787500 20.2311170661 0.37783456754528 20.020719V461 0.3778 816197650 27.227263.613 0.10881049830257 34.022056.76 0.12880736387650 27.2149V00321 0.31478088790257 34.677244V461 0.37741793920349 28.1613760598 0.27938429567650 27.177457035 0.37734996760654 22.6355231569 0.37734968650257 34.235562.56 0.43130526749399 28.68.3070 0.134279034178 2 11.6735V3.613 0.1082323024623 22.2633265058 0.97021114787650 27.6537460661 0.37720820069403 28.25.62 035 0.377 7985500654 22.2478940275 0.377 2705627399 28.6354V488 4 0.37730277569403 28.2277970661 0.3016294586E123 -6.-617130661 0.301892602024 3 -6.-234280371 0.- 4650326022E-6.-34987.76 0.-7917637399399 28.-457990661 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z92temratc! 0 pseudopotmeninalis not77 926emratc! 0 pseudopotmeninalis not77 92t Porin: 460 == CBrilliorunZont77ectmoesd80928emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon202872412 - er8or( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre197321712 - er8or( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre18123144 - er8or( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre17616704 - er8or( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera te)= : Lagrange Multiplier tol0 once too high:.26138586699656472224 06u )0 0+Try us 0a smaller time 334pnamiactio +Gram-Schmidt be 0000E+02) Warnsi:thogionamiactio /pefo1n)= 830 3343282E+000 0257> 0 o+Tr 8940 itera te)= : Lagrange Multiplier tol0 once too high:.264658325509982554E1209u )0 0+Try us 0a smaller time 334pnamiactio +Gram-Schmidt be 0000E+02) Warnsi:thogionamiactio /pefo1n)= 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-9259( 0.es:1697463521174 46.199eV)774 0545V)0 .1294390636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5198E+01 ( 34.115eV)0 0)0 492t947505 200401621035 0.377 3900901308 36.678822.56 0.43113657791308 36.67812 035 0.377 3240417721 28.4680280371 0.37733240417721 28.4680280371 0.3773295135E410 280693245.317 0.23202671508 39 206454470661 0.37732671498 39 206454470661 0.377325248178 1 28.44.044.613 0.10811288642418 36.6 199 V461 0.232116002178 1 28.008846.76 0.128113602778 1 28.008194035 0.377 0417047505 20007377588 4 0.37730417037505 20007377588 4 0.37730199407505 2000737540275 0.37796720652954 22.668319V92 0.958951077178 2 11.252880V92 0.958951076978 2 11.252880V92 0.95887403100349 28.2317850449 0.23286328820257 34.2534910449 0.23286328820257 34.2534910449 0.23282941912932 11.221579V461 0.3778 293872729 2.221121035 0.3778 293862729 2.221121035 0.37780265387650 27.2148410598 0.27975401980257 34.046549V533 0.10844145401309 28.1220131569 0.37734171864257 34.2352991569 0.37734171864257 34.2352991569 0.37733824280349 28.6352050449 0.23230351349399 28.68.2591569 0.37727174e90257 34.2713790597 0.23228726960654 22.6631850449 0.23228726960654 22.6631850449 0.23216361952419 28.2479V488 4 0.37736361952419 28.2479V488 4 0.37736056649399 28.653369.613 0.10811238880349 28.6530590597 0.301349493874 3 -6.-58951.76 0.-7911439044528 20.-311130661 0.30111439054528 20.-311130661 0.30120392900349 28.-515480371 0.1286-871873523 28.6353-9269( 0.es:1697463606605 46.199eV)774 051294390.1294390636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5198E+01 ( 34.115eV)0 0)0 4397412930 280635188V461 0.37733929191308 36.6789040275 0.377 8787621308 36.678549V533 0.10813360069401 28.4683V 035 0.377 3360069401 28.4683V 035 0.377 29325178 1 28.4591970661 0.37732645718 39 206454170661 0.37732645718 39 206454170661 0.37732629908 39 206453290597 0.23211519418 39 20661342.56 0.43110522850251 28.0086340275 0.377 02955878 1 28.008062.56 0.43158220516231 28.073815.317 0.23211114937505 200073524.317 0.23211114937505 200073524.317 0.23296052169008 20.067 87.317 0.23296052169008 20.067 87.317 0.23295883020257 34.2690V1035 0.37787037120257 34.2536850449 0.23287037120257 34.2536850449 0.2328659709E349 28.0535650449 0.23282925012932 11.221566.76 0.12880252680257 34.014838045 0.37780226290257 34.014831045 0.37780226290257 34.014831045 0.37775623150257 34.007588V461 0.37743931767650 27.1619V5.317 0.23234321969008 20.635345071( 0.12834321969008 20.635345071( 0.12834018879008 20.635257035 0.377333215078 2 11.23506488 4 0.37725501e90257 34.26.939V92 0.95825501e80257 34.26.939V92 0.9582319754623 22.263512.767 0.75019335427399 28.6932670661 0.377 5519664528 20.6422830661 0.377 5519654528 20.6422830661 0.377841994074 3 -6.264291.76 0.-79347679224 3 -6.-019460661 0.30111197726022E-6.-34046.76 0.30111197726022E-6.-34046.76 0.30121117178 39 28.-514750449 0.1286-871873523 28.6353-9279( 0.es:1697463694135 46.199eV)774 0.1294390.1294390636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5198E+01 ( 34.115eV)0 0)0 4309616231 28.48.939V92 0.95814131387451 28.4894540275 0.377 899156E46 22038.0760598 0.27933612602930 2806710420598 0.27933612602930 2806710420598 0.27932930387814 2.659183.094 0.10.12898330250 2806930990597 0.23212624478 39 206433530597 0.23212624478 39 206433530597 0.23211945411619 2004294570661 0.37730527120251 28.008642.56 0.43110507740251 28.0085V3.613 0.10810037807505 200073314.613 0.10810037807505 200073314.613 0.10898558487650 27.26.794035 0.37796833499399 28.6683V0035 0.37796833499399 28.6683V0035 0.377937049078 2 11.6574991569 0.37787663749399 28.63.932.56 0.43187663749399 28.63.932.56 0.43184935427399 28.2311120 0.13482818827399 28.221532.56 0.43180341707257 34.014857035 0.37778598687650 27.214388045 0.37778598687650 27.214388045 0.37776259401309 28.2777510598 0.27943303901309 28.1117850449 0.23236998739399 28.6080690597 0.23234772349399 28. 354621830 0.27934772349399 28. 354621830 0.27934588049399 28. 35409V92 0.95829308350257 34.27397588 4 0.37729308340257 34.27397588 4 0.37724358427399 28.6636 V461 0.23219787969403 28.25.38 035 0.377 1405502) 531040275 0.377 1405490257 34.2531040275 0.3775028766E4 3 -6. 133290597 0.-79372996224 3 -6.-61016.76 0.30110463254528 20.-27947.76 0.30110463264528 20.-27947.76 0.30119292490257 34.-512V0035 0.1286-871873523 28.6353-9289( 0.es:1697463777666 46.199eV)779 0.1294390.1294390636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5198E+01 ( 34.115eV)0 0)0 5020116231 28.40587101 0.279 4575487451 28.4956620 0.13414180872410 280689589V533 0.10813859791308 36.6787150597 0.23213859791308 36.6787150597 0.23213387437451 28.4694280371 0.37732894e90250 280693089V92 0.95812640308 39 206453960321 0.31432640308 39 206453960321 0.31432332246231 28.45355 V461 0.23211710767505 200099142.56 0.43110578978 39 2000878488 4 0.37730335780251 28.00812588 4 0.37730335780251 28.00812588 4 0.37794302629399 28.65 6665058 0.97093226058528 20.65 4775058 0.97093226048528 20.65 4775058 0.9709087129E349 28.0537660581 0.9038850054623 22.24.044.613 0.1088850054623 22.24.044.613 0.10883728330257 34.0227850449 0.23282359)54528 20.0204170661 0.37781704922411 20.0179665058 0.97077837190257 34.0141865058 0.97077837190257 34.0141865058 0.97077255607257 34.01401101 0.27942306280349 28.118544.613 0.108397665078 2 11.1328265058 0.97035565912932 11.235688V461 0.37735565912932 11.235688V461 0.377354842e0257 34.2356V)0 0.13432365100349 28. 878170 0.13432365100349 28. 878170 0.13429430190257 34. 870V60581 0.90315845164528 20.64228 035 0.377751431824 3 -6.26404 035 0.377751431124 3 -6.26404 035 0.377353687674 3 -6. 28962.094 0.-795175213E123 -6.-614090597 0.-79930890824 3 -6.-23535.317 0.-79930891124 3 -6.-23535.317 0.-7917948239399 28.-458790661 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z92temratc! 0 pseudopotmeninalis not77 930emratc! 0 pseudopotmeninalis not77 93t Porin: 460 == CBrilliorunZont781 932emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon76953374 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre76976774 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre83784144 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre89533774 - error( bfore)= 838287 -603 ( -04 1742109E-13 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-9299( 0.es:1697463863197 46.199eV)779 01V300150.1294390636859eV)0 0.8u )0 04551E+01 0.136545V)0 5198E+01 ( 34.115eV)0 0)0 4931854 85 20040163101 0.27914931844 85 20040163101 0.27914135416231 28.48.1V3.613 0.10814135416231 28.48.1V3.613 0.10813944857451 28.47494601 0.27913944857451 28.47494601 0.27912944221308 36.6522830661 0.377 2677578 39 206434990597 0.23212677578 39 206434990597 0.23212677578 39 206434990597 0.23210818572410 280235439V92 0.95810655102930 280008995045 0.37710655102930 280008995045 0.37710655122930 280008995045 0.37791360728528 20.653589.767 0.75091360708528 20.653589.767 0.7509136069E349 28.053589.767 0.7508795089E349 28.053935.317 0.2328795088E349 28.053935.317 0.2328795087E349 28.053935.317 0.23283600227399 28.221744V461 0.37781613472729 2.2212V60581 0.90381613462729 2.2212V60581 0.90378482349399 28.6133V)0 0.13478482339399 28.6133V)0 0.13478482309399 28.6133V)0 0.13443021640349 28.118163.613 0.10843021630349 28.118163.613 0.108366711178 2 11.6359865058 0.970366711078 2 11.6359865058 0.9703667109E349 28.6359865058 0.9703410039E349 28.6352795058 0.9703410039E349 28.6352795058 0.9703410038E349 28.6352795058 0.97012047850257 34.235278V461 0.3774208456E4 3 -6. 1314 035 0.3774208440E4 3 -6. 1314 035 0.3774208438E4 3 -6. 1314 035 0.- 788861464 3 -6.-23147.76 0.301788863264 3 -6.-23147.76 0.301788864464 3 -6.-23147.76 0.3011604254623 22.-483650597 0.1286-871873523 28.6353-9309( 0.es:1697463948717 46.199eV)779 01V30874663608746636859eV)0 0.8u )0 04551E+01 0.136545V)0 5198E+01 ( 34.115eV)0 0)0 4925867505 200401613.094 0.10.14515387814 2.691 99V92 0.95814133672410 2806894600321 0.31434133672410 2806894600321 0.31433908002930 28067184601 0.27913857542418 36.678709V461 0.3773298815E410 280693345.317 0.23202909572410 2806931280371 0.37738707134 85 200647588V461 0.37738707134 85 200647588V461 0.37730851977451 28.235512.767 0.75010851977451 28.235512.767 0.75010814418 39 20291 V461 0.23211742577451 28.23523101 0.27939824534528 20.0414V9V461 0.37799824514528 20.0534V9V461 0.3779695407E349 28.05367101 0.2798530V69E349 28.053214.613 0.10884797349399 28.63.0701133 0.75084797329399 28.63.0701133 0.7508462703E349 28.0530660581 0.90383150462729 2.22162488 4 0.37780827322411 20.017995045 0.37780435849399 28.613888045 0.37780435849399 28.613888045 0.37779741109399 28.6137110598 0.27941372480349 28.128946.613 0.10839563500257 34.108762.56 0.431380719078 2 11.1323600321 0.31437922074528 20.135319V92 0.95837501767650 27.177205.317 0.23237501757650 27.177205.317 0.23234778350257 34.2354650449 0.23234778350257 34.2354650449 0.232880851824 3 -6.2643V488 4 0.3772131180E4 3 -6. 136290597 0.232204736474 3 -6. 285V70597 0.232204735474 3 -6. 285V70597 0.-3266860372303 -6.-618190597 0.-326686044E123 -6.-618190597 0.-3210893939399 28.7219650449 0.-0113672726022E-6.-347210598 0.1286-871873523 28.6353-9319( 0.es:169747.034258 46.199eV)779 013.0874663608746636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5198E+01 ( 34.115eV)0 0)0 4925854 85 200401613.094 0.10.14515387814 2.691 99V92 0.95814133672410 2806894600321 0.31434133672410 2806894600321 0.31433908042418 36.67884601 0.27913857542418 36.678709V461 0.37732988134 85 200693345.317 0.23202909534 85 2006931280371 0.37738707134 85 200647588V461 0.37738707134 85 200647588V461 0.37730851977451 28.235512.767 0.75010851977451 28.235512.767 0.75010814418 39 20291 V461 0.23211742588 39 2029123101 0.27939824528528 20.6534V9V461 0.37799824528528 20.6534V9V461 0.3779695403E349 28.05367101 0.2798530V700349 28.231214.613 0.10884797362954 22.6350701133 0.75084797362954 22.6350701133 0.75084627100349 28.2310660581 0.90383150452729 2.22162488 4 0.37780827239399 28.618995045 0.37780435790257 34.014888045 0.37780435790257 34.014888045 0.377797411178 2 11.0177110598 0.27941372457650 27.177946.613 0.10839563601309 28.108762.56 0.431380719078 2 11.1323600321 0.31437922120257 34.135319V92 0.95837501767650 27.177205.317 0.23237501757650 27.177205.317 0.23234778350257 34.2354650449 0.23234778350257 34.2354650449 0.232880851724 3 -6.2643V488 4 0.3772131176E4 3 -6. 136290597 0.232204737274 3 -6. 285V70597 0.232204736174 3 -6. 285V70597 0.-3266860472303 -6.-618190597 0.-32668605224 3 -6.-618190597 0.-321089394623 22.-219650449 0.-0113672726022E-6.-347210598 0.1286-871873523 28.6353-9329( 0.es:169747.119789 46.199eV)779 06360874663608746636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5198E+01 ( 34.115eV)0 0)0 4931844 85 20040163101 0.27914135421308 36.68.1V3.613 0.10814135416231 28.48.1V3.613 0.10814135416231 28.48.1V3.613 0.10813944834 85 20067494601 0.27913944857451 28.47494601 0.27912944221308 36.6522830661 0.377 2677578 39 206434990597 0.23212677578 39 206434990597 0.23212677578 39 206434990597 0.23210818572410 280235439V92 0.95810655102930 280008995045 0.37710655102930 280008995045 0.37710655102930 280008995045 0.37791360714528 20.053589.767 0.75091360714528 20.053589.767 0.75091360714528 20.053589.767 0.7508795088E349 28.053935.317 0.2328795088E349 28.053935.317 0.2328795088E349 28.053935.317 0.23283600230257 34.022744V461 0.37781613454528 20.0202V60581 0.90381613454528 20.0202V60581 0.90378482322411 20.0173V)0 0.13478482312411 20.0173V)0 0.13478482312411 20.0173V)0 0.13443021630349 28.118163.613 0.10843021620349 28.118163.613 0.108366711078 2 11.6359865058 0.9703667109E349 28.6359865058 0.9703667109E349 28.6359865058 0.9703410039E349 28.6352795058 0.9703410039E349 28.6352795058 0.9703410039E349 28.6352795058 0.97012047860654 22.653278V461 0.3774208442E4 3 -6. 1314 035 0.3774208438E4 3 -6. 1314 035 0.3774208431E4 3 -6. 1314 035 0.- 788864264 3 -6.-23147.76 0.301788864764 3 -6.-23147.76 0.301788864864 3 -6.-23147.76 0.30116042587650 27.-483650597 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z93 78rillou i76934 78rillou i7693temratc! 0 pseudopotmeninalis not77 936emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon983751630 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre10059704 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre10848704 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre19235704 - er8or( bfore)= 838287 -603 ( -04 1213163E413 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera te)= : Lagrange Multiplier tol0 once too high:.28.18487350943700623009u )0 0+Try us 0a smaller time 334pnamiactio +Gram-Schmidt be 0000E+02) Warnsi:thogionamiactio /pefo1n)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-9339( 0.es:169747.205319 46.199eV)779 0.129439063608746636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5198E+01 ( 34.115eV)0 0)0 08e35880250 280543521.094 0.10.14575487451 28.4956620 0.13414180872410 280689589V533 0.10813859787451 28.4787150597 0.23213859787451 28.4787150597 0.23213387437451 28.4694280371 0.37732894e90250 280693089V92 0.95812640308 39 206453960321 0.31432640308 39 206453960321 0.31432332246231 28.45355 V461 0.23211710767505 200099142.56 0.43110578978 39 2000878488 4 0.37730335780251 28.00812588 4 0.37730335780251 28.00812588 4 0.37794302629399 28.65 6665058 0.97093226058528 20.65 4775058 0.97093226048528 20.65 4775058 0.97090871308528 20.6537660581 0.9038850054623 22.24.044.613 0.1088850054623 22.24.044.613 0.1088372834623 22.2277850449 0.23282359)54528 20.0204170661 0.37781704912411 20.0179665058 0.97077837190257 34.0141865058 0.97077837190257 34.0141865058 0.97077255612411 20.01701101 0.27942306267650 27.161544.613 0.10839766400257 34.1088265058 0.9703556589E349 28.635688V461 0.3773556589E349 28.635688V461 0.37735484227399 28.6356V)0 0.134323651178 2 11.6878170 0.134323651178 2 11.6878170 0.13429430200349 28. 870V60581 0.90315845179008 20.64228 035 0.377751431824 3 -6.26404 035 0.377751431224 3 -6.26404 035 0.3773536867E4 3 -6. 28962.094 0.-795175206E123 -6.-614090597 0.-79930890644 3 -6.-23535.317 0.-79930890944 3 -6.-23535.317 0.-7917948239399 28.-458790661 0.1286-871873523 28.6353-9349( 0.es:169747.290850 46.199eV)779 0.129439063608746636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5198E+01 ( 34.115eV)0 0)0 4309616231 28.48.939V92 0.95814131372410 2806894540275 0.377 899156E46 22038.0760598 0.27933612602930 2806710420598 0.27933612602930 2806710420598 0.27932930372410 280693183.094 0.10.12898330250 2806930990597 0.23212624478 39 206433530597 0.23212624478 39 206433530597 0.23211945)18 39 206294570661 0.37730527120251 28.008642.56 0.43110507740251 28.0085V3.613 0.10810037791308 36.073314.613 0.10810037791308 36.073314.613 0.10898558469008 20.067794035 0.37796833499399 28.6683V0035 0.37796833499399 28.6683V0035 0.377937049178 2 11.2524991569 0.37787663752954 22.635932.56 0.43187663752954 22.635932.56 0.43184935452954 22.6351120 0.13482818812932 11.221532.56 0.43180341722411 20.017857035 0.37778598690257 34.014388045 0.37778598680257 34.014388045 0.37776259422411 20.0777510598 0.27943303910257 34.1117850449 0.23236998739399 28.6080690597 0.23234772350257 34.2354621830 0.27934772350257 34.2354621830 0.27934588050257 34.235409V92 0.95829308360654 22.67397588 4 0.37729308360654 22.67397588 4 0.37724358400349 28. 636 V461 0.23219787987650 27.65338 035 0.377 14055178 2 11.6531040275 0.377 1405502) 531040275 0.377502879024 3 -6. 133290597 0.-79372994974 3 -6.-61016.76 0.3011046324623 22.-21947.76 0.3011046324623 22.-21947.76 0.30119292478 39 28.-512V0035 0.1286-871873523 28.6353-9359( 0.es:169747.376391 46.199eV)779 0.129439063608746636859eV)0 0.8u )0 04551E+018V308746545V)0 5198E+01 ( 34.115eV)0 0)0 4397402930 280635188V461 0.37733929191308 36.6789040275 0.377 8787612721 28.473549V533 0.10813360069401 28.4683V 035 0.377 3360069401 28.4683V 035 0.377 29325178 1 28.4591970661 0.37732645718 39 206454170661 0.37732645718 39 206454170661 0.37732629898 39 206453290597 0.23211519191308 36.661342.56 0.4311052286900 200086340275 0.377 02955878 1 28.008062.56 0.43158220516231 28.073815.317 0.23211114937505 200073524.317 0.23211114937505 200073524.317 0.23296052112932 11.267 87.317 0.23296052112932 11.267 87.317 0.23295883020257 34.2690V1035 0.3778703718E349 28.0536850449 0.2328703718E349 28.0536850449 0.2328659708E349 28.0535650449 0.23282925027399 28.221566.76 0.12880252687650 27.214838045 0.37780226312411 20.017831045 0.37780226312411 20.017831045 0.37775623187650 27.207588V461 0.37743931774528 20.1619V5.317 0.23234321950257 34.235345071( 0.12834321950257 34.235345071( 0.12834018879008 20.635257035 0.377333215078 2 11.23506488 4 0.37725501e90257 34.26.939V92 0.95825501e80257 34.26.939V92 0.95823197550257 34.26.512.767 0.75019335430257 34.2932670661 0.377 5519652419 28.2472830661 0.377 5519652419 28.2472830661 0.377841990544 3 -6.264291.76 0.-79347673974 3 -6.-019460661 0.30111197754528 20.-31046.76 0.30111197754528 20.-31046.76 0.30121117187650 27.-514750449 0.1286-871873523 28.6353-9369( 0.es:169748.235953 46.199eV)779 0545V)0 .1294390636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 5387611619 20041587101 0.279 453V057451 28.49.5520598 0.279339V55878 1 28.37397588 4 0.37713466569401 28.468646.76 0.12813191921308 36.6528V488 4 0.37733 34201308 36.652683.094 0.10.12957921308 36.6522670661 0.377 2589998 39 206452591569 0.377 2543234 85 20064713101 0.27911561718 39 206184670661 0.377 0639978 39 200089530597 0.23210620978 39 2000890188 4 0.37730174008 39 2007368 035 0.377 031696E451 28.073512.767 0.75099902900349 28.07318 035 0.3779869534623 22.267857035 0.377941294178 2 11.252614.613 0.10893624+02) 65 4775058 0.9708489923E349 28.0539191569 0.3778725803E349 28.053734V461 0.37785825529399 28.63.3550449 0.23283433647399 28.2216960581 0.90381312969008 20.02012488 4 0.37776958222411 20.0779420598 0.27975657726022E-6.209589V533 0.10874823336022E-6.2093670661 0.37744960654528 20.12.235035 0.3773343128E349 28.635097035 0.3773326919E349 28.6350560598 0.27931584620349 28. 875950598 0.27930421430257 34.283278V461 0.37729651270257 34.208069V461 0.37725590340257 34.26.9650449 0.2322113087E349 28.6537V0035 0.37720947901309 28.253709V406 0.37715751052419 28.247283.094 0.10.15201882419 28.247 87.317 0.2329419431E4 3 -6. 28565.317 0.-774737604E122 -6.-011280371 0.- 75)195764 3 -6.-23052.094 0.-791316603E349 28.-31619V461 0.30122344601309 28.-69080035 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z93t Porin: 460 == CBrilliorunZont77ectmoesd80938 Porin: 460 == CBrilliorunZont77ectmoesd8093temratc! 0 pseudopotmeninalis not77 940emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon18740704 - er8or( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre190923E4 - er8or( bfore)= 838287 -603 ( -04 1742109E-13 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre17417704 - er8or( bfore)= 838287 -603 ( -04 1742109E-13 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre90648144 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-9379( 0.es:169748.321484 46.199eV)774 051294390.1294390636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 5379472410 280415859V406 0.37715372)18 39 20417831045 0.37714135916231 28.48.1V40275 0.377 8586246231 28.4649V00321 0.3143e375312721 28.4672600321 0.3143e028911619 2006524540275 0.377 2936441308 36.6522030154 0.37738676998 39 206454960321 0.31432482711619 20063796701 0.27911704280349 20618849V92 0.9581052148900 200086370661 0.3773051616900 20008662.56 0.43158203191308 36.0737591569 0.377 0060837505 2000733775058 0.97099930260349 28.0731V3.613 0.10897662130257 34.0685V5480 0.37794797362954 22.6537V3.613 0.10893720048528 20.65 509V461 0.3779939779E349 28.05332588 4 0.37788463228528 20.6532V60581 0.90385264910257 34.2312030154 0.27983373530257 34.02268488 4 0.37779747639399 28.6187110598 0.27977186612411 20.0170040275 0.3777520703E349 28.08946 035 0.37775135080257 34.046449V533 0.10844619612411 20.1231421830 0.279363e338E349 28.63583101 0.279e3382074528 20.6350850449 0.23231818449399 28.68.65 V461 0.23230116949399 28.68.1960581 0.9032769039E349 28.67351 035 0.3772744483E349 28.673469V461 0.37723206600257 34.26.3150597 0.2321853658E349 28.65.034V461 0.37718072882419 28.247949V533 0.10813376674528 20.631645071( 0.1287453V4224 3 -6.2640 V461 0.- 8V45479E122 -6.-012450449 0.-01732162974 3 -6.-61992.094 0.-791300687E349 28.-315380371 0.- 22065069403 28.-690050449 0.1286-871873523 28.6353-9389( 0.es:169748.407014 46.199eV)774 0.1294390.1294390636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 4648187451 28.4959420598 0.27914121087451 28.489422.56 0.43114+07308 39 20687316V533 0.10813822657451 28.4746140275 0.377 8521472410 2806677940275 0.377 2933990250 28069319 035 0.377 2921021308 36.6521600321 0.31432889921308 36.652073.094 0.10.12)16418 39 206537330154 0.37738014330250 280621695.317 0.2321140068900 200083030154 0.37730250069401 28.073894035 0.377 0445102930 2800758790661 0.377 0016347505 2000732V)0 0.13497635607257 34.0685290597 0.23297229844528 20.06345 V461 0.23294942739399 28.252835480 0.37794570987650 27.6537340275 0.37792344429399 28.65 1 V461 0.2329092507E349 28.048744.613 0.10884077)54528 20.0208790661 0.37783104762729 2.2216410598 0.27977V34752954 22.61120488 4 0.37777622639399 28.6181220598 0.27975652422411 20.077583.094 0.10.74782522411 20.0773V0035 0.37743680020349 28.118883.094 0.10.19233300257 34.108673.094 0.10.33744164528 20.690.12.094 0.10.32525230257 34.2838510598 0.279316091178 2 11.6876110598 0.27930464320349 28. 872900321 0.31425950900349 28.6730621830 0.27923372060257 34.26.3600321 0.31422920230257 34.26.287.317 0.232147104178 2 11.64900)0 0.134958804224 3 -6.264609V92 0.9585792472E4 3 -6. 135760661 0.301169203224 3 -6.-01735.317 0.-79670182024 3 -6.-128250449 0.-0112236674528 20.-31339V461 0.30121229778 39 28.-5177701 0.1286-871873523 28.6353-9399( 0.es:169748.494545 46.199eV)774 0.1294390.1294390636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 4967569401 28.490.19V92 0.9581403718E341 28.48.1V7V92 0.9581403718E341 28.48.1V7V92 0.9581397510034 22038.0 V461 0.23213707387451 28.47830188 4 0.37733229341308 36.6529980371 0.37732871201308 36.65202588 4 0.37732813598 39 206458290597 0.23212352787451 28.4346140275 0.377 2352787451 28.4346140275 0.377 0607418 39 20282865.56 0.4315820035E410 280073757.56 0.4315820035E410 280073757.56 0.43198628830257 34.068838045 0.37797744430257 34.068598045 0.37797744420257 34.068598045 0.37794038662954 22.653589.767 0.75094545158528 20.65 1860598 0.27991670652954 22.6479450598 0.27991670642954 22.6479450598 0.27983372430257 34.02268488 4 0.37782654227399 28.221494035 0.37779481739399 28.6185740275 0.37776621350257 34.007859V406 0.37776621340257 34.007859V406 0.37775543026022E-6.2095V)0 0.13442613267650 27.1615960321 0.31440859720349 28.118119V92 0.958345164178 2 11.635394035 0.37733725074528 20.635177035 0.37733725064528 20.635177035 0.37732117300349 28. 87787.317 0.2322751589E349 28.6735960321 0.3142751588E349 28.6735960321 0.3141V4082178 2 11.2932470661 0.3773093939E349 28.6279770661 0.377605627874 3 -6. 136490597 0.2326056267E4 3 -6. 136490597 0.-79582885024 3 -6.-615860597 0.-79582885424 3 -6.-615860597 0.-7930982350257 34.-219890597 0.-7919647278 39 28.-514010598 0.1286-871873523 28.6353-9409( 0.es:169748.588076 46.199eV)779 01V300150.1294390636859eV)0 0.8u )0 04551E+01 0.136545V)0 5458E+01 ( 34.115eV)0 0)0 5020116231 28.40587101 0.279 418086E46 22038.589V533 0.10814026844 85 20048.169.613 0.10813859791308 36.6787150597 0.23213859791308 36.6787150597 0.23213387446231 28.4644280371 0.37732894e90250 280693089V92 0.95812640308 39 206453960321 0.31432640308 39 206453960321 0.31432332246231 28.45355 V461 0.23211710767505 200099142.56 0.43110578978 39 2000878488 4 0.37730335780251 28.00812588 4 0.37730335780251 28.00812588 4 0.37794302629399 28.65 6665058 0.97093226058528 20.65 4775058 0.97093226048528 20.65 4775058 0.97090871308528 20.6537660581 0.90388500534528 20.041044.613 0.10888500534528 20.041044.613 0.10883728327399 28.2217850449 0.23282359)54528 20.0204170661 0.37781704922411 20.0179665058 0.97077837190257 34.0141865058 0.97077837180257 34.0141865058 0.97077255612411 20.01701101 0.27942306274528 20.161544.613 0.10839766400257 34.1088265058 0.9703556589E349 28.635688V461 0.3773556589E349 28.635688V461 0.3773548423E349 28.6356V)0 0.134323651178 2 11.6878170 0.13432365100349 28. 878170 0.13429430190257 34. 870V60581 0.90315845179008 20.64228 035 0.377751432974 3 -6.26404 035 0.377751431324 3 -6.26404 035 0.3773536864E4 3 -6. 28962.094 0.-795175204E123 -6.-614090597 0.-79930890644 3 -6.-23535.317 0.-79930891244 3 -6.-23535.317 0.-7917948239399 28.-458790661 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z94t Porin: 460 == CBrilliorunZont781 942 Porin: 460 == CBrilliorunZont781 94 78rillou i76944emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon842815E30 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre880480E4 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre895840E4 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre960751630 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-9419( 0.es:169748.663606 46.199eV)779 01V308746.1294390636859eV)0 0.8u )0 04551E+01 0.136545V)0 5458E+01 ( 34.115eV)0 0)0 4687987651 28.4959290597 0.23214448987451 28.4954000321 0.31434138417721 28.487473V92 0.9581399016E46 22038.069.613 0.10813640181308 36.678117V92 0.95813449217721 28.4685990597 0.23212910972410 2806931330597 0.23212831008 39 206459150597 0.23212445657451 28.43.86701 0.27912335002930 280653562.56 0.43110806472410 280235402.56 0.4311070853E505 200099142.767 0.75010658911619 20009900588 4 0.37730506218 39 20282589.767 0.75098586758528 20.65 462.56 0.43198565338528 20.65 4670661 0.37789499708528 20.6533550449 0.23286982349399 28.63.6690661 0.3778589268E349 28.0533760598 0.27985783169008 20.033345.317 0.23264755652954 22.635065.317 0.23283717462729 2.2217870661 0.37781856901309 28.2210030154 0.27980281880257 34.014842.56 0.431794e3462729 2.2136830661 0.37775130401309 28.213535.317 0.31440932480349 28.112138035 0.3773830V612411 20.101 4.613 0.10837789080257 34.177283.613 0.1083632953E349 28.635883.094 0.10.1627749E349 28.63587101 0.27935510550257 34.2356650449 0.232317975178 2 11.6876560598 0.27930741670257 34.2083650597 0.23212485990257 34.253398045 0.377971176074 3 -6.264645.317 0.2324717701E4 3 -6. 132850449 0.232308442674 3 -6. 28887.317 0.-79569748824 3 -6.-615480371 0.- 738420464 3 -6.-230080371 0.- 12546324528 20.-314 V461 0.- 154871178 2 11.-4521701 0.1286-871873523 28.6353-9429( 0.es:169748.741137 46.199eV)779 013.08746.1294390636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 4640498 39 20695921.094 0.10.1432751E46 22038.989V92 0.95814138272410 2806894720598 0.2793399015E46 22038.069.613 0.10813640181308 36.678117V92 0.95813449217721 28.4685990597 0.23212910972410 2806931330597 0.23212831008 39 206459150597 0.23212445657451 28.43.86701 0.27912335002930 280653562.56 0.43110806472410 280235402.56 0.4311070853E505 200099142.767 0.75010658911619 20009900588 4 0.37730506218 39 20282589.767 0.75098586762954 22.653462.56 0.43198565338528 20.65 4670661 0.37789499708528 20.6533550449 0.23286982349399 28.63.6690661 0.3778589268E349 28.0533760598 0.27985783169008 20.033345.317 0.2326475563E349 28.053065.317 0.23283717472729 2.2217870661 0.37781856954528 20.0200030154 0.27980281887650 27.214842.56 0.431794e3487650 27.2146830661 0.37775130412411 20.017535.317 0.31440932480349 28.112138035 0.3773830V749399 28.101 4.613 0.10837789080257 34.177283.613 0.1083632953E349 28.635883.094 0.10.162775078 2 11.23587101 0.27935510649399 28.6356650449 0.232317975178 2 11.6876560598 0.2793074168E257 34.2083650597 0.23212486+02) 253398045 0.377971172074 3 -6.264645.317 0.2324717720E4 3 -6. 132850449 0.232308438574 3 -6. 28887.317 0.-79569742524 3 -6.-615480371 0.- 738420464 3 -6.-230080371 0.- 12546274528 20.-314 V461 0.- 15487101309 28.-4521701 0.1286-871873523 28.6353-9439( 0.es:169748.834668 46.199eV)779 063608746.1294390636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 5020111619 20040587101 0.279 418088E341 28.48.589V533 0.1081402683E341 28.48.169.613 0.10813859791308 36.6787150597 0.23213859787451 28.4787150597 0.23213387446231 28.4644280371 0.37732894e87814 2.659089V533 0.10812640308 39 206453960321 0.31432640308 39 206453960321 0.31432332246231 28.45355 V461 0.23211710767505 200099142.56 0.431105789778 1 28.00878488 4 0.37730335780251 28.00812588 4 0.37730335780251 28.00812588 4 0.377943026978 2 11.2526665058 0.970932261178 2 11.2524775058 0.97093226058528 20.65 4775058 0.97090871308528 20.6537660581 0.90388500568528 20.653044.613 0.10888500528528 20.653044.613 0.10883728312932 11.2217850449 0.23282359)62729 2.2214170661 0.37781704949399 28.6139665058 0.97077837222411 20.0171865058 0.97077837212411 20.0171865058 0.97077255649399 28.61301101 0.27942306274528 20.161544.613 0.10839766400257 34.1088265058 0.9703556588E349 28.635688V461 0.3773556587E349 28.635688V461 0.37735484227399 28.6356V)0 0.13432365149399 28.68.8170 0.13432365139399 28.68.8170 0.13429430200349 28. 870V60581 0.90315845179008 20.64228 035 0.377751430464 3 -6.26404 035 0.377751428924 3 -6.26404 035 0.3773536872E4 3 -6. 28962.094 0.-7951751844123 -6.-614090597 0.-799308864E4 3 -6.-23535.317 0.-79930886644 3 -6.-23535.317 0.-7917948224528 20.-458790661 0.1286-871873523 28.6353-9449( 0.es:169748.920198 46.199eV)779 0.1294390.1294390636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 4967572410 280490.19V92 0.9581403718E341 28.48.1V7V92 0.9581403715E341 28.48.1V7V92 0.95813975144 85 20048.019V92 0.95813707334 85 20067430188 4 0.37733229330250 2806939980371 0.37732871201308 36.65202588 4 0.37732813598 39 206458290597 0.23212352787451 28.4346140275 0.377 2352787451 28.4346140275 0.377 0607418 39 20282865.56 0.4315820035E410 280073757.56 0.4315820035E410 280073757.56 0.43198628830257 34.068838045 0.37797744430257 34.068598045 0.37797744430257 34.068598045 0.3779403868E349 28.053589.767 0.75094545148528 20.65 1860598 0.27991670652954 22.6479450598 0.27991670642954 22.6479450598 0.27983372452729 2.22168488 4 0.37782654227399 28.221494035 0.37779481722411 20.0175740275 0.37776621326022E-6.209859V406 0.37776621350257 34.007859V406 0.37775543050257 34.0075V)0 0.13442613274528 20.1615960321 0.31440859710257 34.111119V92 0.958345164078 2 11.235394035 0.37733725074528 20.635177035 0.37733725064528 20.635177035 0.377321173178 2 11.687787.317 0.23227515900349 28.6735960321 0.31427515900349 28.6735960321 0.3141V4082178 2 11.2932470661 0.377309394078 2 11.2279770661 0.377605627074 3 -6. 136490597 0.2326056259E4 3 -6. 136490597 0.-79582884524 3 -6.-615860597 0.-79582885024 3 -6.-615860597 0.-7930982350257 34.-219890597 0.-7919647278 39 28.-514010598 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z94temratc! 0 pseudopotmeninalis not77 946emratc! 0 pseudopotmeninalis not77 94t Porin: 460 == CBrilliorunZont77ectmoesd80948emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon10674704 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre10228704 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre18848204 - er8or( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre192293E4 - er8or( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-9459( 0.es:1697499005.19 46.199eV)779 0.1294390.1294390636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 5274418 39 204175650449 0.23214121087451 28.489422.56 0.43114+07308 39 20687316V533 0.10813822657451 28.4746140275 0.377 8521472410 2806677940275 0.377 2933990250 28069319 035 0.377 2921030250 2806931600321 0.31432889901308 36.65207588 4 0.37712)16418 39 206537330154 0.37738014330250 280621695.317 0.232114006778 1 28.0083030154 0.3773025005E410 280073894035 0.377 0445102930 2800758790661 0.377 0016347505 2000732V)0 0.13497635607257 34.0685290597 0.23297229987650 27.66345 V461 0.23294942729399 28.65 835480 0.37794570958528 20.65 7340275 0.37792344429399 28.65 1 V461 0.23290925068528 20.653744.613 0.1088407729E349 28.0208790661 0.37783104701309 28.2216410598 0.27977V34887650 27.21420488 4 0.37777622652954 22.6111220598 0.27975652440257 34.007583.094 0.10.74782522411 20.0773V0035 0.37743680030349 28.118883.094 0.10.192334078 2 11.108673.094 0.10.33744174528 20.635112.094 0.10.32525230257 34.2838510598 0.27931609000349 28. 876110598 0.27930464330257 34.2832900321 0.31425950974528 20.6730621830 0.27923372080257 34.26.3600321 0.31422920230257 34.26.287.317 0.23214710427399 28.64900)0 0.134958807544 3 -6.264609V92 0.9585792482E4 3 -6. 135760661 0.301169201124 3 -6.-01735.317 0.-796701483E4 3 -6.-128250449 0.-0112236654528 20.-31339V461 0.30121229787650 27.-5177701 0.1286-871873523 28.6353-9469( 0.es:1697499091260 46.199eV)779 0.1294390.1294390636859eV)0 0.8u )0 04551E+018V308746545V)0 5458E+01 ( 34.115eV)0 0)0 4545387651 28.4955800321 0.31434135916231 28.48.1V40275 0.377 89452878 1 28.373947V92 0.95813586246231 28.4649V00321 0.3143e375312721 28.4672600321 0.3143e028911619 2006524540275 0.377 2936441308 36.6522030154 0.37738676998 39 206454960321 0.31432482711619 20063796701 0.27911704280349 20618849V92 0.9581052148900 200086370661 0.3773051616900 20008662.56 0.43158203191308 36.0737591569 0.377 0060837505 2000733775058 0.97099930052419 28.0731V3.613 0.1089766234623 22.2675V5480 0.37794797358528 20.65 7V3.613 0.10893720048528 20.65 509V461 0.3779939778E349 28.05332588 4 0.37788463228528 20.6532V60581 0.90385264429399 28.63.2030154 0.27983373830257 34.02268488 4 0.37779747652954 22.6117110598 0.27977186701309 28.2130040275 0.3777520703E349 28.08946 035 0.37775135080257 34.046449V533 0.108446196078 2 11.1231421830 0.279363e34178 2 11.63583101 0.279e3382074528 20.6350850449 0.23231818449399 28.68.65 V461 0.23230116949399 28.68.1960581 0.90327690400349 28.67351 035 0.37727444850349 28.673469V461 0.37723206630257 34.26.3150597 0.23218536600257 34.25.034V461 0.37718072852419 28.247949V533 0.10813376660654 22.653645071( 0.1287453V3724 3 -6.2640 V461 0.- 8V451774122 -6.-012450449 0.-01732159574 3 -6.-61992.094 0.-7913006826022E-6.-345380371 0.- 22065054528 20.-690050449 0.1286-871873523 28.6353-9479( 0.es:1697499950832 46.199eV)779 0545V)0 .1294390636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 5305018 39 20417109V461 0.37714349387651 28.495047V92 0.95813859434 85 2006747140275 0.377 8527757451 28.46 .1188 4 0.37733439069401 28.4685V00321 0.3143e099708528 36.65264601 0.279129528178 1 28.459246.76 0.12812574008 39 20645262.56 0.43152573441308 36.6452640275 0.377 2087157451 28.4208970661 0.37730782387814 2.2353470661 0.37730567921308 36.008757.56 0.43158155008 39 200736330597 0.23210V6915E410 2800734000321 0.31499305228528 20.673023.613 0.10897205399399 28.6684570661 0.37796 20787650 27.6631V)0 0.13493773300257 34.65 517V92 0.95886229901309 28.23946 035 0.37785666749399 28.63.3170661 0.37784697449399 28.63.04601 0.27984423512932 11.2219760598 0.27981597662729 2.2212040275 0.37776622626022E-6.20972588 4 0.377729096978 2 11.19884088 4 0.377708636678 2 11.198283.613 0.108444305078 2 11.12308 035 0.37736376674528 20.6988980371 0.37733799164528 20.690.970 0.13432328100349 28. 8779 035 0.37728266370349 28.673709V406 0.37728279260654 22.67369 035 0.37725500649399 28.66.939V92 0.95823316674528 20.668345V92 0.95828150340257 34.252483.613 0.10815539050257 34.2472890597 0.23212957274528 20.653522.56 0.431792271324 3 -6.2641V)0 0.134222397074 3 -6. 326050371 0.- 329561124 3 -6.-018V488 4 0.- 4591026022E-6.-349V00321 0.- 2374708E349 28.-694621830 0.1286-871873523 28.6353-9489( 0.es:1697501536363 46.199eV)779 051294390.1294390636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 5343969401 28.414209V92 0.95814369341308 36.691581V92 0.95813893939395 2006748V60581 0.90313667191308 36.6781V3.613 0.10813425611619 2004685330597 0.23213525221308 36.652762.56 0.43152941e90250 280693262.56 0.43152633e87814 2.653388V461 0.37738486787451 28.4348150597 0.23212089530250 2806218990597 0.2321072725E410 280090.94035 0.377 0621722418 36.0089030597 0.23210V39757505 200073322.767 0.75010005816231 28.07322588 4 0.37799042307257 34.0689570661 0.37797220520257 34.0684V5.317 0.23296222407257 34.0681850449 0.23293882200257 34.65 547V92 0.95889764552954 22.647265.317 0.23286031362954 22.63540 035 0.37785213749399 28.63.188045 0.37784358372729 2.2219V5.317 0.2327V387157459 28.2136030597 0.2327633e540257 34.00777101 0.2797353093E349 28.089009V92 0.95871108612411 20.1973V0035 0.377439952078 2 11.1179720 0.13438604600257 34.108505.317 0.23232359)8E257 34.20880)0 0.13431041000349 28. 874470 0.1342949701E349 28. 8702488 4 0.37728603227399 28.673783.613 0.10826779630257 34.27328488 4 0.37721531960654 22.6578550449 0.23221742901309 28.253634V461 0.37717603452419 28.2477900321 0.3143136109E349 28.63.0V40275 0.377783380074 3 -6.26413101 0.27967V38104122 -6.2321850371 0.- 3744086E4 3 -6.-018560597 0.-7934325256022E-6.-348990597 0.- 23466048528 20.-6938 035 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z94temratc! 0 pseudopotmeninalis not77 950emratc! 0 pseudopotmeninalis not77 95t Porin: 460 == CBrilliorunZont781 952emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon186910412 - er8or( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre18551604 - er8or( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre890311630 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre83459704 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera te)= : Lagrange Multiplier tol0 once too high:.21.20538 00198155023005u )0 0+Try us 0a smaller time 334pnamiactio +Gram-Schmidt be 0000E+02) Warnsi:thogionamiactio /pefo1n)= 830 3343282E+000 0257> 0 o+Tr 8940 itera)= 830 3343282E+000 0257> 0 o+Tr 8940 itera)= 830 3343282E+000 0257> 0 o+Tr 8940 itera)= 830 3343282E+000 0257> 0 o+Tr 8940 itera)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-9499( 0.es:1697501121893 46.199eV)779 0.1294390.1294390636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 5821191308 36.43.0540275 0.377 429488E341 28.48.8980371 0.377139744878 1 28.3738630371 0.377139744878 1 28.3738630371 0.37713436017721 28.4685620 0.13413110930250 2806936775058 0.97012920230250 28069315 V461 0.23212779987814 2.653773.094 0.10.12183287451 28.4341530597 0.23212183287451 28.4341530597 0.23210541408 39 2008368 035 0.377 0541408 39 2008368 035 0.377 0191116231 28.0737330154 0.37797600312932 11.2685591569 0.37796997362954 22.665394035 0.3779693044623 22.267373.094 0.10.9693044623 22.267373.094 0.10.93447900257 34.65 4280371 0.37793447980257 34.65 4280371 0.37789440260349 28.053338045 0.3778 - 1e90257 34.221910045 0.3778 -76027399 28.22190)0 0.13476838722411 20.077909V92 0.95876838722411 20.077909V92 0.95875306626022E-6.209494035 0.37772248+02) 135660035 0.377433e5649399 28.118809V406 0.37740292120349 28.10.9650449 0.23232711620349 28. 879110598 0.27930727860654 22.6083621830 0.2792963141E349 28. 870630371 0.3772963140E349 28. 870630371 0.37727190534528 20.2733980371 0.3772173458E349 28.65.9640275 0.3772173457E349 28.65.9640275 0.377.1212860654 22.6419V601 0.279835386324 3 -6.2642760598 0.279835385224 3 -6.2642760598 0.-14275274974 3 -6.-017600598 0.-14275275424 3 -6.-017600598 0.-1413535612411 20.-316860598 0.-142262509E349 28.-631V701 0.1286-871873523 28.6353-9509( 0.es:1697501217424 46.199eV)774 0.1294390.1294390636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 5274418 39 204175650449 0.2321412110034 22038.422.56 0.43114+07308 39 20687316V533 0.10813822657451 28.4746140275 0.377 8521472410 2806677940275 0.377 2933990250 28069319 035 0.377 2921030250 2806931600321 0.314328899178 1 28.459073.094 0.10.12)16418 39 206537330154 0.37738014330250 280621695.317 0.2321140068900 200083030154 0.37730250069401 28.073894035 0.377 0445102930 2800758790661 0.377 0016347505 2000732V)0 0.13497635530257 34.0685290597 0.23297229862954 22.66545 V461 0.23294942748528 20.65 835480 0.37794570948528 20.65 7340275 0.377923445078 2 11.65 1 V461 0.2329092507E349 28.048744.613 0.10884077)54528 20.0208790661 0.37783104701309 28.2216410598 0.27977V3478E349 28.01120488 4 0.37777622639399 28.6181220598 0.27975652412932 11.207583.094 0.10.74782540257 34.0073V0035 0.377436800078 2 11.117883.094 0.10.19233374528 20.108673.094 0.10.33744150257 34.235112.094 0.10.32525250257 34.2838510598 0.27931609100349 28. 876110598 0.27930464349399 28.68.2900321 0.31425950934528 20.2730621830 0.27923372120349 28.26.3600321 0.31422920220349 28.26.287.317 0.23214710427399 28.64900)0 0.134958806324 3 -6.264609V92 0.9585792491E4 3 -6. 135760661 0.301169202024 3 -6.-01735.317 0.-79670181124 3 -6.-128250449 0.-0112236654528 20.-31339V461 0.30121229787650 27.-5177701 0.1286-871873523 28.6353-9519( 0.es:1697501292955 46.199eV)774 01V300150.1294390636859eV)0 0.8u )0 04551E+01 0.136545V)0 5458E+01 ( 34.115eV)0 0)0 4580048520 280490.630371 0.37714131344 85 20048.4540275 0.377 899158E341 28.48.0760598 0.279336126878 1 28.3730420598 0.279336126878 1 28.3730420598 0.27932930357451 28.493183.094 0.10.12898357451 28.4930990597 0.23212624498 39 206453530597 0.23212624478 39 206433530597 0.23211945)18 39 206294570661 0.37730527120251 28.008642.56 0.43110507730251 28.0085V3.613 0.10810037808 39 20073314.613 0.10810037808 39 20073314.613 0.10898558454528 20.067794035 0.37796833512932 11.2683V0035 0.37796833502932 11.2683V0035 0.37793704922411 20.0524991569 0.37787663752954 22.635932.56 0.43187663732954 22.635932.56 0.43184935362954 22.6351120 0.13482818812932 11.221532.56 0.43180341749399 28.613857035 0.37778598690257 34.014388045 0.37778598680257 34.014388045 0.3777625943E349 28.0897510598 0.27943303920349 28.1187850449 0.23236998720349 28.10.0690597 0.23234772349399 28.6354621830 0.27934772349399 28.6354621830 0.27934588050257 34.235409V92 0.95829308360654 22.67397588 4 0.37729308360654 22.67397588 4 0.37724358420349 28.26.6 V461 0.2321978799E349 28.65338 035 0.377 1405520349 28.2531040275 0.377 1405490349 28.2531040275 0.3775028697E4 3 -6. 133290597 0.-79372986324 3 -6.-61016.76 0.30110463239399 28.-21947.76 0.3011046324623 22.-21947.76 0.30119292478 39 28.-512V0035 0.1286-871873523 28.6353-9529( 0.es:1697501378485 46.199eV)774 01V308746.1294390636859eV)0 0.8u )0 04551E+01 0.136545V)0 5458E+01 ( 34.115eV)0 0)0 4571312721 28.4356V1.094 0.10.14227244 85 20048.7150597 0.23213828657451 28.474612.767 0.75013691312721 28.4732V)0 0.1343e373411619 2004682V 035 0.377 3049767505 20035 5100321 0.31432875030250 28069303 035 0.377 2790072410 2806418040275 0.377 2252181308 36.635345071( 0.12831965612721 28.428562.767 0.75010729258 39 20090.92.56 0.43110496520251 28.008565.317 0.23211444518 39 20282367.56 0.431582164878 1 28.0758070661 0.37797343857954 22.665489.767 0.75097103520257 34.068423.613 0.10892636169008 20.0532V60581 0.9038951993E349 28.04.3600321 0.31488154590257 34.0359940275 0.37785450187650 27.2382V20 0.13485243049399 28.63.19601 0.27983665472729 2.221767.56 0.43181546130257 34.0221900321 0.31480489987650 27.6189030597 0.23276631139399 28.6186690661 0.37778633487650 27.2143970 0.13441477430349 28.11828488 4 0.37738416500257 34.1084540275 0.37735504478 39 28.6356665058 0.97035453901309 28.2936490597 0.23234514674528 20.698394035 0.37731988370257 34.20870 035 0.37727722870654 22.673534V461 0.37726002574528 20.673073.094 0.10.16553612411 20.649505.317 0.2321374128E349 28.6537391569 0.377848628724 3 -6.264309V92 0.9586202643E4 3 -6. 136890597 0.-79588884124 3 -6.-12602.094 0.-798288799E4 3 -6.-232560597 0.-7933869354528 20.-317750449 0.-0116828714528 20.-48579035 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z95 78rillou i76954 78rillou i7695temratc! 0 pseudopotmeninalis not77 956emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon994243E4 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre937949E4 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre957926630 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre95t916630 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-9539( 0.es:1697501464016 46.199eV)779 013.08746.1294390636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 4571312721 28.4356V1.094 0.10.144404878 1 28.3972950597 0.23213828639395 200674612.767 0.75013691312721 28.4732V)0 0.1343e373411619 2004682V 035 0.377 3049787814 2.65951188 4 0.37732875030250 28069303 035 0.377 2790034 85 2006478040275 0.377 2252181308 36.635345071( 0.12831965612721 28.428562.767 0.75010729258 39 20090.92.56 0.43110496520251 28.008565.317 0.23211444518 39 20282367.56 0.43158216402930 2800758070661 0.37797343902932 11.268489.767 0.75097103478 39 28.068423.613 0.10892636158528 20.65 2V60581 0.90389519928528 20.6533600321 0.31488154590257 34.0359940275 0.37785450152954 22.6352V20 0.1348524308E349 28.05319601 0.2798366548E349 28.021767.56 0.43181546147399 28.2211900321 0.31480489949399 28.6139030597 0.23276630900349 28.6186690661 0.37778633712411 20.0173970 0.13441477420349 28.11828488 4 0.37738416500257 34.1084540275 0.37735504464528 20.6906665058 0.9703545379E349 28.2936490597 0.23234514650257 34.235394035 0.3773198838E257 34.20870 035 0.37727722860654 22.673534V461 0.3772600258E349 28.673073.094 0.10.16553627399 28.649505.317 0.2321374128E349 28.6537391569 0.377848629724 3 -6.264309V92 0.9586202640E4 3 -6. 136890597 0.-79588882524 3 -6.-61602.094 0.-798288790E4 3 -6.-232560597 0.-793386934623 22.-317750449 0.-0116828701309 28.-455790661 0.1286-871873523 28.6353-9549( 0.es:1697501549547 46.199eV)779 063608746.1294390636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 4580048520 280490.630371 0.37714131372410 2806894540275 0.377 899155E46 22038.0760598 0.279336126878 1 28.3730420598 0.279336126878 1 28.3730420598 0.27932930372410 280693183.094 0.10.12898330250 2806930990597 0.23212624478 39 206433530597 0.23212624478 39 206433530597 0.23211945)18 39 206294570661 0.37730527116231 28.008642.56 0.43110507746231 28.0085V3.613 0.10810037791308 36.073314.613 0.10810037791308 36.073314.613 0.1089855844623 22.267794035 0.37796833512932 11.2683V0035 0.37796833512932 11.2683V0035 0.37793704980257 34.65 4991569 0.3778766378E349 28.053932.56 0.4318766377E349 28.053932.56 0.43184935349399 28.63.1120 0.13482818790257 34.221532.56 0.43180341749399 28.613857035 0.37778598687650 27.214388045 0.37778598687650 27.214388045 0.37776259422411 20.0777510598 0.27943303920349 28.1187850449 0.23236998720349 28.10.0690597 0.2323477233E349 28.6354621830 0.2793477233E349 28.6354621830 0.27934588050257 34.235409V92 0.95829308360654 22.67397588 4 0.37729308340654 22.67397588 4 0.37724358430257 34.26.6 V461 0.2321978798E349 28.65.38 035 0.377 1405530257 34.2531040275 0.377 14055078 2 11.2531040275 0.3775028658E4 3 -6. 133290597 0.-79372984124 3 -6.-12016.76 0.30110463239399 28.-21947.76 0.3011046324623 22.-21947.76 0.30119292487650 27.-512V0035 0.1286-871873523 28.6353-9559( 0.es:1697501635077 46.199eV)779 0.1294390.1294390636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 5274418 39 204175650449 0.23214121087451 28.489422.56 0.43114+07308 39 20687316V533 0.108138226878 1 28.3736140275 0.377 8521487451 28.4677940275 0.377 2933987814 2.65919 035 0.377 2921057451 28.4931600321 0.31432889901308 36.65207588 4 0.37712)16418 39 206537330154 0.37738014330250 280621695.317 0.2321140068900 200083030154 0.37730250069401 28.073894035 0.377 0445102930 2800758790661 0.377 0016347505 2000732V)0 0.13497635607257 34.0685290597 0.23297229844528 20.06345 V461 0.23294942739399 28.252835480 0.37794570958528 20.65 7340275 0.377923444178 2 11.2521 V461 0.23290925052954 22.647744.613 0.10884077)54528 20.0208790661 0.37783104762729 2.2216410598 0.27977V34739399 28.61820488 4 0.37777622639399 28.6181220598 0.27975652412932 11.207583.094 0.10.74782522411 20.0773V0035 0.37743680020349 28.118883.094 0.10.19233380257 34.177673.094 0.10.33744149399 28.635112.094 0.10.32525249399 28.68.8510598 0.27931609090257 34. 876110598 0.27930464349399 28.68.2900321 0.31425950912411 20.6730621830 0.27923372074528 20.6683600321 0.31422920249399 28.66.287.317 0.23214710427399 28.64900)0 0.134958804424 3 -6.264609V92 0.9585792448E4 3 -6. 135760661 0.301169201924 3 -6.-01735.317 0.-79670182124 3 -6.-128250449 0.-0112236674528 20.-31339V461 0.30121229778 39 28.-5177701 0.1286-871873523 28.6353-9569( 0.es:1697501720608 46.199eV)779 0.1294390.1294390636859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 5250711619 2004135000321 0.3143429488E341 28.48.8980371 0.377139744878 1 28.3738630371 0.377139744878 1 28.3738630371 0.37713436017721 28.4685620 0.13413110930250 2806936775058 0.97012920230250 28069315 V461 0.23212779987814 2.653773.094 0.10.12183287451 28.4341530597 0.23212183287451 28.4341530597 0.23210541408 39 2008368 035 0.377 0541408 39 2008368 035 0.377 0191116231 28.0737330154 0.37797600244528 20.0635591569 0.3779699744623 22.267394035 0.37796930457954 22.665373.094 0.10.9693044623 22.267373.094 0.10.93447987650 27.6534280371 0.37793447957650 27.6534280371 0.3778944028E349 28.053338045 0.3778 -86172729 2.221908045 0.3778 -81542729 2.22190488 4 0.37776838740257 34.007909V92 0.95876838740257 34.007909V92 0.95875306626022E-6.209494035 0.3777224798E349 28.135660035 0.377433e5680349 28.112809V406 0.37740292120349 28.10.9650449 0.2323271161E349 28. 879110598 0.2793072788E257 34.2083621830 0.2792963141E349 28. 870630371 0.3772963139E349 28. 870630371 0.37727190550349 28.6733980371 0.3772173501E349 28. 5.9640275 0.3772173456E349 28. 5.9640275 0.377.121288E257 34.2419V601 0.279835386224 3 -6.2642760598 0.279835385124 3 -6.2642760598 0.-14275271124 3 -6.-017600598 0.-14275271974 3 -6.-017600598 0.-1413535790257 34.-316860598 0.-142262508E349 28.-691V701 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z95t Porin: 460 == CBrilliorunZont77ectmoesd80958 Porin: 460 == CBrilliorunZont77ectmoesd8095temratc! 0 pseudopotmeninalis not77 960emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon970099E4 - error( bfore)= 838287 -603 ( -04 1342109E-1 08error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre15159804 - er8or( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre196593E4 - er8or( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre19533204 - er8or( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-9579( 0.es:1697501806139 46.199eV)779 0.1294390.1294390636859eV)0 0.8u )0 04551E+018V308746545V)0 5458E+01 ( 34.115eV)0 0)0 5679587451 28.464667.56 0.43155343969401 28.414209V92 0.95813893939395 2006748V60581 0.90313667191308 36.6781V3.613 0.10813425611619 2004685330597 0.23213525221308 36.652762.56 0.43152941e90250 280693262.56 0.43152633e87814 2.653388V461 0.37738486787451 28.4348150597 0.23212089521308 36.6218990597 0.2321072725E410 280090.94035 0.377 0621722418 36.0089030597 0.23210V39747505 200073322.767 0.75010005808 39 2007322588 4 0.37799042312932 11.2689570661 0.37797220520257 34.0684V5.317 0.23296222399399 28.6681850449 0.23293882200257 34.65 547V92 0.95889764560349 28.053265.317 0.2328603137E349 28.05340 035 0.3778521348E349 28.053188045 0.37784358672729 2.2219V5.317 0.2327V387180257 34.0146030597 0.2327633e550257 34.00777101 0.27973530922411 20.077009V92 0.95871108612411 20.1973V0035 0.37743995230349 28.1189720 0.13438604701309 28.108505.317 0.23232359)8E257 34.20880)0 0.13431041020349 28. 874470 0.13429497020349 28. 8702488 4 0.37728603160654 22.673783.613 0.10826779474528 20.67328488 4 0.3772153197E349 28.65.8550449 0.2322174297E349 28.65.634V461 0.37717603527399 28.6497900321 0.3143136109E349 28.63.0V40275 0.377783379474 3 -6.26413101 0.27967V459804 2 -6.2321850371 0.- 374406024 3 -6.-018560597 0.-7934325239399 28.-348990597 0.- 23466039399 28.-6938 035 0.1286-871873523 28.6353-9589( 0.es:1697518665711 46.199eV)779 0545V)0 .1294390636859eV)0 0.8u )0 04551E+01545V)0 8V3087465458E+01 ( 34.115eV)0 0)0 5823e87814 2.43.059V92 0.9581506616900 20477997V92 0.95813635102930 2806781030597 0.23213561187451 28.4679030154 0.37733408611619 20046848488 4 0.37733002430250 2806933820598 0.279329464878 1 28.6932280371 0.37732820030250 280648885.56 0.43152640020344 2.6533960321 0.31432486846231 28.4539790661 0.377 0638618 39 20282952.767 0.75010449710259 2028243 035 0.377 0194408 39 200737470661 0.3773014V588 39 200736V60581 0.90310027069401 28.07328 035 0.37799527607257 34.07.0860598 0.27997692157954 22.6655850449 0.23288237+02) 6530170661 0.37785774812932 11.2353470661 0.37785521262954 22.635234V461 0.37784623+02) 63702488 4 0.3778222751E469 2.221373.094 0.10.82105030257 34.022344.613 0.10879097962729 2.213524V461 0.37769773191309 28.18.98601 0.27967527049399 28.18.37588 4 0.37742757230349 28.11863 035 0.3773865351E469 2.108549V533 0.10837073720349 28.10.089.767 0.7503150388E257 34.2085760598 0.27930345860654 22.60825 V461 0.23225129630257 34.26.838045 0.377243952078 2 11.26.638045 0.37722359912411 20.6650850449 0.2321989517E349 28.65.4640275 0.377.7381112411 20.649730035 0.377960429824 3 -6.2646160598 0.2796694996E4 3 -6. 1381101 0.2794220940E4 3 -6. 13149V92 0.958115486574 3 -6. 28314.613 0.- 153945)9399 28.-421880371 0.- 24592607257 34.-696921830 0.1286-871873523 28.6353-9599( 0.es:1697518753848 46.199eV)779 051294390.1294390636859eV)0 0.8u )0 04551E+01545V)0 8V3087465458E+01 ( 34.115eV)0 0)0 580068900 204649960321 0.31434917948520 2804905V40275 0.377 8618581308 36.6780580275 0.377 8618581308 36.6780580275 0.377 85799178 1 28.4689530597 0.23213044149391 28.69349 035 0.377 2945072410 280693222.56 0.43112552641308 36.6451370661 0.37732552641308 36.6451370661 0.37732532587814 2.6531030597 0.23210640548 39 202829550597 0.23210640538 39 202829550597 0.232100355878 1 28.0753V60581 0.90310023691308 36.073273.094 0.10.99899180257 34.073048.094 0.10.99899130257 34.073048.094 0.10.98351707257 34.068.630371 0.37788524342954 22.647089.767 0.75088524322954 22.647089.767 0.75085398790257 34.235238045 0.3778530918E349 28.0532640275 0.3778315228E349 28.06462488 4 0.3777 1e9962729 2.21354388 4 0.3777 1e9942729 2.21354388 4 0.37770794464528 20.1982650449 0.23268445664528 20.18462588 4 0.37742896749399 28.1186760598 0.2793975811E469 2.108819V92 0.958345624178 2 11.63540 035 0.37731540800349 28. 87583.613 0.108304663178 2 11.6872900321 0.31424939772411 20.66578601 0.27924939762411 20.66578601 0.27924+07349399 28.66.5330597 0.23218377274528 20.6515410597 0.23218377264528 20.6515410597 0.232903531474 3 -6.2644591569 0.377913509974 3 -6.2644591569 0.377111603724 3 -6.2083041569 0.377111603424 3 -6.2083041569 0.- 15125129399 28.-421160661 0.30114310550257 34.-6961 035 0.1286-871873523 28.6353-9609( 0.es:1697518836778 46.199eV)779 0.1294390.1294390636859eV)0 0.8u )0 04551E+01545V)0 8V3087465458E+01 ( 34.115eV)0 0)0 5679587451 28.464667.56 0.43154369341308 36.691581V92 0.95813893941308 36.6748V60581 0.90313667191308 36.6781V3.613 0.10813425611619 2004685330597 0.23213525221308 36.652762.56 0.43152941e90250 280693262.56 0.43152633e87814 2.653388V461 0.37738486787451 28.4348150597 0.23212089521308 36.6218990597 0.2321072725E410 280090.94035 0.377 0621722418 36.0089030597 0.23210V39747505 200073322.767 0.75010005816231 28.07322588 4 0.37799042307257 34.0689570661 0.37797220487650 27.2684V5.317 0.23296222399399 28.6681850449 0.2329388228E349 28.053547V92 0.9588976457E349 28.048265.317 0.2328603143E349 28.03540 035 0.37785213749399 28.63.188045 0.3778435838E349 28.0649V5.317 0.2327V387157459 28.2136030597 0.2327633e57E349 28.00777101 0.27973530950257 34.007009V92 0.95871108620349 28.1973V0035 0.37743995220349 28.1189720 0.13438604701309 28.108505.317 0.23232359)00349 28. 8780 035 0.377310410178 2 11.6874470 0.13429497100349 28. 8702488 4 0.37728603240654 22.673783.613 0.10826779627399 28.67328488 4 0.3772153197E349 28.65.8550449 0.23221742901309 28.253634V461 0.37717603450257 34.2477900321 0.31431361120349 28.23.0V40275 0.377783377374 3 -6.26413101 0.27967V461584 2 -6.2321850371 0.- 374406424 3 -6.-018560597 0.-7934325239399 28.-348990597 0.- 23466029399 28.-6938 035 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z96t Porin: 460 == CBrilliorunZont781 962 Porin: 460 == CBrilliorunZont781 96 78rillou i76964emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon18694124 - er8or( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre900372630 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre881536630 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre950082630 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-9619( 0.es:1697518922303 46.199eV)779 0.1294390.1294390636859eV)0 0.8u )0 04551E+01545V)0 8V3087465458E+01 ( 34.115eV)0 0)0 5379474521 28.414859V406 0.37734135916231 28.48.1V40275 0.377 8945211619 200473947V92 0.95813586269401 28.4689V00321 0.3143e375329401 28.4682600321 0.3143e0289178 1 28.4594540275 0.377 2936430250 2806932030154 0.37738676987814 2.6534960321 0.31432482729401 28.43796701 0.27911704280349 20618849V92 0.9581052148900 200086370661 0.3773051616900 20008662.56 0.43158203208 39 200737591569 0.377 0060837505 2000733775058 0.97099930262954 22.6731V3.613 0.10897662144528 20.0635V5480 0.37794797348528 20.65 7V3.613 0.10893720069008 20.053509V461 0.3779939778E349 28.05332588 4 0.3778846321E349 28.0532V60581 0.90385264812932 11.2352030154 0.27983373542729 2.22168488 4 0.37779747639399 28.6187110598 0.27977186627399 28.2130040275 0.37775207040257 34.00746 035 0.37775135080257 34.046449V533 0.10844619620349 28.1231421830 0.279363e3)8E257 34.23583101 0.279e3382064528 20.6900850449 0.23231818450257 34.28365 V461 0.23230116930257 34.2831960581 0.90327690400349 28.67351 035 0.37727444834528 20.273469V461 0.37723206612411 20.6653150597 0.2321853658E349 28.65.034V461 0.3771807288E257 34.241949V533 0.1081337668E349 28.653645071( 0.1287453V3074 3 -6.2640 V461 0.- 8V4540 4122 -6.-012450449 0.-01732162824 3 -6.-12992.094 0.-7913006874528 20.-315380371 0.- 22065026022E-6.-690050449 0.1286-871873523 28.6353-9629( 0.es:1697564004834 46.199eV)774 01V300150.1294390636859eV)0 0.8u )0 04551E+01 0.1368V3087465458E+01 ( 34.115eV)0 0)0 494128E340 2804906580275 0.377 8929191308 36.6789041569 0.37713797612721 28.478549V533 0.10813360069401 28.4683V 035 0.377 3360069401 28.4683V 035 0.377 29325178 1 28.4591970661 0.377326457178 1 28.4534170661 0.377326457078 1 28.4534170661 0.37732629901308 36.6433290597 0.27911519211619 200411 2.56 0.4311052285E410 280008634.613 0.10810295522418 36.008062.56 0.431582209878 1 28.0758130597 0.23210314937505 200073524V461 0.37710314937505 200073524V461 0.37796052181309 28.668187.317 0.23296052111309 28.668187.317 0.23295883030257 34.0605120154 0.27987037187650 27.2386850449 0.23287037137650 27.2386850449 0.23286594590257 34.0355650449 0.23282925+02) 62856588 4 0.37780252690257 34.014838045 0.37780226330257 34.014831045 0.37780226310257 34.014831045 0.37775623150257 34.007588V461 0.377439318078 2 11.1179V 035 0.37734321960654 22.695345071( 0.12834321940654 22.695345071( 0.12834014860654 22.695257035 0.377e332149E349 28.29306701 0.27925501712411 20.665939V92 0.95825501649399 28.66.939V92 0.95823er8549399 28.66.5300321 0.31439335420349 28.2932665058 0.97015519727399 28.649223.613 0.10815519657399 28.649223.613 0.1088 - 94344 3 -6.2642120154 0.-79347675024 3 -6.-019460597 0.-7931197739399 28.-340450597 0.-7931197759399 28.-340450597 0.-7920317762411 20.-594750449 0.1286-871873523 28.6353-9639( 0.es:1697564093364 46.199eV)774 01V308746.1294390636859eV)0 0.8u )0 04551E+01 0.1368V3087465458E+01 ( 34.115eV)0 0)0 4517987814 2.6935060321 0.3143416665E46 22038.559V406 0.37733500117721 28.468732.56 0.431 3392311619 2004684430597 0.232130478178 1 28.459505.317 0.23212909530250 2806931280371 0.37732789401308 36.6438030154 0.37738726987814 2.6536330154 0.37738161767505 20033.0V40275 0.377116959878 1 28.618822.56 0.43110589767505 200008862.56 0.43158307181308 36.008047V92 0.95810183441308 36.0737170661 0.37730048669401 28.073422.56 0.431 9492152419 28.0730760598 0.27999379228528 20.6730430597 0.23295278512932 11.258927.317 0.2329174697E349 28.048962.56 0.431 0449452954 22.6476160598 0.27986476212932 11.235534.613 0.10884931752954 22.6351170661 0.37783456790257 34.221710045 0.37781816202) 628265.317 0.23281049790257 34.22105588 4 0.37780732380257 34.0149V00321 0.31478088790257 34.219249V461 0.37741794030349 28.1183760598 0.27938429551309 28.108457035 0.377e499677E349 28.293523.613 0.1083456838E257 34.293562.56 0.43130526620349 28. 8730488 4 0.37727903350349 28.6735V3.613 0.10823230212411 20.6653270661 0.37721114762729 2.2937 2.56 0.4312V62007E349 28.65.66588 4 0.37717984552954 22.6498940275 0.377 2705620349 28.23.457.56 0.4315827757E349 28.6277970597 0.-79629456724 3 -6.-127160598 0.- 8V2600724 3 -6.-234280371 0.-7934650340257 34.-349870597 0.-7917637690257 34.-477990661 0.1286-871873523 28.6353-9649( 0.es:1697564148895 46.199eV)774 013.08746.1294390636859eV)0 0.8u )0 04551E+01545V)0 8V3087465458E+01 ( 34.115eV)0 0)0 4653887814 2.693873.094 0.10.14517987651 28.4955060321 0.3143416665E46 22038.559V406 0.37733500117721 28.468732.56 0.431 30478178 1 28.459505.317 0.23212909530250 2806931280371 0.37732789)18 39 206438030154 0.37738726987814 2.6536330154 0.37738161767505 20033.0V40275 0.377116959878 1 28.618822.56 0.43110589767505 200008862.56 0.43158307181308 36.008047V92 0.95810183441308 36.0737170661 0.3773004865E410 280073422.56 0.431 9492152419 28.0730760598 0.27999379180257 34.0730430597 0.232952785078 2 11.65 927.317 0.23291746952954 22.647962.56 0.431 0449452954 22.6476160598 0.27986476237650 27.238534.613 0.10884931901309 28.2391170661 0.37783456790257 34.221710045 0.37781816154528 20.020265.317 0.2328104978E349 28.06405588 4 0.37780732362729 2.2139V00321 0.31478088810257 34.014249V461 0.37741794020349 28.1183760598 0.27938429551309 28.108457035 0.377e4996760654 22.695523.613 0.1083456838E257 34.293562.56 0.431305266178 2 11.68730488 4 0.3772790338E349 28.6735V3.613 0.10823230120349 28.26.3270661 0.37721114740257 34.2527 2.56 0.4312V62007E349 28.65.66588 4 0.37717984540257 34.2498940275 0.377 2705720349 28.23.457.56 0.4315827758E349 28.6277970597 0.-79629456524 3 -6.-127160598 0.- 8V2602224 3 -6.-234280371 0.-7934650326022E-6.-349870597 0.-7917637690257 34.-477990661 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z96temratc! 0 pseudopotmeninalis not77 966emratc! 0 pseudopotmeninalis not77 96t Porin: 460 == CBrilliorunZont77ectmoesd80968emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon10770204 - error( bfore)= 838287 -603 ( -04 1213163241 08error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre936589E4 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre 0064704 - error( bfore)= 838287 -603 ( -04 1213163241 08error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre96433004 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-9659( 0.es:1697564264422 46.199eV)774 063608746.1294390636859eV)0 0.8u )0 04551E+01545V)0 8V3087465458E+01 ( 34.115eV)0 0)0 494128E340 2804906580275 0.377 4397430250 2806941481569 0.37713797612721 28.478549V533 0.10813360069401 28.4683V 035 0.377 3360069401 28.4683V 035 0.377 29325178 1 28.4591970661 0.377326457178 1 28.4534170661 0.377326457178 1 28.4534170661 0.37732629901308 36.6433290597 0.27911519117721 28.411 2.56 0.4311052286900 20008634.613 0.10810295522418 36.008062.56 0.43158220916231 28.0738130597 0.23210314937505 200073524V461 0.37710314937505 200073524V461 0.37796052162954 22.665187.317 0.23296052152954 22.665187.317 0.23295883052954 22.6655120154 0.27987037128528 20.6386850449 0.23287037590257 34.0356850449 0.23286594137650 27.2385650449 0.2328292456E349 28.62856588 4 0.37780252707257 34.014838045 0.37780226349399 28.613831045 0.37780226309399 28.613831045 0.37775623126022E-6.209588V461 0.3774393178E349 28.1179V 035 0.37734321960654 22.695345071( 0.12834321960654 22.695345071( 0.12834014860654 22.695257035 0.377e332149E349 28.29306701 0.27925501690257 34.665939V92 0.95825501690257 34.665939V92 0.95823er8550257 34.6655300321 0.31439335462729 2.2932665058 0.9701551968E257 34.241223.613 0.1081551966E257 34.241223.613 0.1088 - 94044 3 -6.2642120154 0.-79347677124 3 -6.-019460597 0.-7931197740257 34.-340450597 0.-7931197760257 34.-340450597 0.-7920317762411 20.-594750449 0.1286-871873523 28.6353-9669( 0.es:1697564e49952 46.199eV)774 0.1294390.1294390636859eV)0 0.8u )0 04551E+01545V)0 8V3087465458E+01 ( 34.115eV)0 0)0 5372)18 39 20413831045 0.37734135916231 28.48.1V40275 0.377 8945202930 280678947V92 0.95813586241308 36.6689V00321 0.3143e3753178 1 28.4682600321 0.3143e028901308 36.6524540275 0.377 2936449391 28.6932030154 0.37738676987814 2.6534960321 0.31432482701308 36.63796701 0.27911704280349 20618849V92 0.9581052148900 200086370661 0.37730516148 39 20282662.56 0.43158203117721 28.0737591569 0.377 0060837505 2000733775058 0.97099930362954 22.6731V3.613 0.10897662211309 28.6685V5480 0.37794797348528 20.65 7V3.613 0.10893720048528 20.65 509V461 0.3779939778E349 28.05332588 4 0.37788463191309 28.0532V60581 0.90385264790257 34.2352030154 0.27983373501309 28.22168488 4 0.37779747680257 34.0147110598 0.27977186657459 28.2130040275 0.3777520703E349 28.08946 035 0.3777513509E349 28.089449V533 0.10844619630349 28.1231421830 0.279363e3)60654 22.69583101 0.279e3382050257 34.2350850449 0.23231818449399 28.68.65 V461 0.23230116949399 28.68.1960581 0.9032769038E349 28.67351 035 0.37727444850349 28.673469V461 0.37723206630257 34.26.3150597 0.23218536620349 28.293034V461 0.37718072812411 20.649949V533 0.1081337668E349 28.653645071( 0.1287453V6074 3 -6.2640 V461 0.- 8V447230122 -6.-012450449 0.-01732161974 3 -6.-12992.094 0.-7913006859399 28.-345380371 0.- 22065040257 34.-690050449 0.1286-871873523 28.6353-9679( 0.es:1697564435487 46.199eV)779 0.1294390.1294390636859eV)0 0.8u )0 04551E+01545V)0 8V3087465458E+01 ( 34.115eV)0 0)0 5679587451 28.464667.56 0.43154369341308 36.691581V92 0.95813893941308 36.6748V60581 0.90313667191308 36.6781V3.613 0.10813425611619 2004685330597 0.23213525221308 36.652762.56 0.43152941e90250 280693262.56 0.43152633e87814 2.653388V461 0.37738486787451 28.4348150597 0.23212089521308 36.6218990597 0.2321072725E410 280090.94035 0.377 0621722418 36.0089030597 0.23210V39747505 200073322.767 0.75010005816231 28.07322588 4 0.37799042230257 34.0609570661 0.37797220520257 34.0684V5.317 0.23296222400349 28.6681850449 0.23293882)54528 20.053547V92 0.9588976458E349 28.053265.317 0.23286031362954 22.63540 035 0.37785213737650 27.238188045 0.37784358412932 11.2649V5.317 0.2327V387157459 28.2136030597 0.2327633e526022E-6.20977101 0.2797353093E349 28.089009V92 0.95871108612411 20.1973V0035 0.37743995230349 28.1189720 0.13438604651309 28.108505.317 0.23232359)70257 34.20880)0 0.13431041050257 34.2834470 0.13429497030257 34.28302488 4 0.37728603234528 20.273783.613 0.10826779612411 20.67328488 4 0.3772153198E349 28.65.8550449 0.2322174291E349 28. 5.634V461 0.37717603440257 34.2497900321 0.3143136111E349 28. 3.0V40275 0.377783382874 3 -6.26413101 0.27967V436914 2 -6.2321850371 0.- 374405424 3 -6.-018560597 0.-7934325239399 28.-348990597 0.- 23466039399 28.-6938 035 0.1286-871873523 28.6353-9689( 0.es:1697564521018 46.199eV)779 0.1294390.1294390636859eV)0 0.8u )0 04551E+018V3087468V3087465458E+01 ( 34.115eV)0 0)0 580068900 204649960321 0.31434917948520 2804905V40275 0.377 8618581308 36.6780580275 0.377 8618581308 36.6780580275 0.377 85799178 1 28.4689530597 0.23213044149391 28.69349 035 0.377 2945087814 2.659222.56 0.43112552641308 36.6451370661 0.37732552641308 36.6451370661 0.37732532587814 2.6531030597 0.23210640548 39 202829550597 0.23210640538 39 202829550597 0.2321003555E410 2800733V60581 0.90310023691308 36.073273.094 0.10.99899128528 20.673048.094 0.10.99899118528 20.673048.094 0.10.98351362954 22.665.630371 0.37788524360349 28.053089.767 0.75088524350349 28.053089.767 0.75085389401309 28.239239.767 0.75085308620349 28.0532640275 0.37783152030257 34.02262488 4 0.3777 1e9962729 2.21354388 4 0.3777 1e9942729 2.21354388 4 0.37770794474528 20.1982650449 0.23268445664528 20.18462588 4 0.37742896720349 28.1186760598 0.27939758080257 34.108819V92 0.9583456248E257 34.29340 035 0.37731541200257 34. 87583.613 0.10830465830257 34.2832900321 0.31424939750257 34.66578601 0.27924939750257 34.66578601 0.27924+07330257 34.26.5330597 0.23218377264528 20.6515410597 0.23218377244528 20.6515410597 0.232903531874 3 -6.2644591569 0.377913502974 3 -6.2644591569 0.377111614224 3 -6.2083041569 0.377111605224 3 -6.2083041569 0.- 15125114528 20.-481160661 0.30114310550257 34.-6961 035 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z96temratc! 0 pseudopotmeninalis not77 970emratc! 0 pseudopotmeninalis not77 97t Porin: 460 == CBrilliorunZont781 972emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon364433E4 - er6452 bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre37031204 - er6452 bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre36647624 - er6452 bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre3e882204 - er6452 bfore)= 838287 -603 ( -04 1342109E-1 08error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-9699( 0.es:1697553733624 46.199eV)779 0545V)0 545V)0 727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 6638248520 28045927588 4 0.37716638248520 28045927588 4 0.37713837811619 2004736V 035 0.377 3306102930 2806632V60581 0.903 3306102930 2806632V60581 0.903 3306102930 2806632V60581 0.903 3306102930 2806632V60581 0.903 3206347505 200659987.317 0.23218678669401 28.349501.317 0.23218678057451 28.44 4991569 0.37710486311619 2002973V11569 0.37710486311619 2002973V11569 0.37710486311619 2002973V11569 0.37710486311619 2002973V11569 0.37710605518 39 20282862.767 0.7501060558900 200088591569 0.377 0055547505 2000733630371 0.37781746257459 28.2139720 0.13481746237459 28.2139720 0.13477608687650 27.214119V92 0.95877608687650 27.214119V92 0.95877608687650 27.214119V92 0.95877608667650 27.214119V92 0.95876805020349 28.007902.767 0.750695478078 2 11.18292588 4 0.37766102540257 34.1749960321 0.31444669211309 28.12315588 4 0.37742975520349 28.1186V40275 0.3774297549E349 28.1186V40275 0.37729241612411 20.6739570275 0.37729241500257 34.6739570275 0.37722462750257 34.6651120 0.13422462750257 34.6651120 0.13422462740257 34.6651120 0.13422462740257 34.6651120 0.1342021717E349 28.65.501.317 0.2324998973E4 3 -6. 132820598 0.2794998969E4 3 -6. 132820598 0.2794998962E4 3 -6. 132820598 0.2794998957E4 3 -6. 132820598 0.-7931576439399 28.-341V0035 0.30116862640257 34.-73310035 0.1286-871873523 28.6353-9709( 0.es:1697553815155 46.199eV)774 051294390545V)0 727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 6935+02) 0 28046.0860598 0.2791499518E340 2804900420598 0.27933749747505 2004734150597 0.23213716611619 20047332588 4 0.37713453017721 28.4686V60581 0.903 3238502930 280663024V461 0.37713136620348 36.652747V92 0.95812823e01308 36.64389 035 0.377 2718601308 36.643609V92 0.95811699521308 36.649557.56 0.43158963347505 2000958330597 0.23210974417505 2000955911569 0.37710668111619 200297032.767 0.75010607738 39 2028286588 4 0.37710483441308 36.087527.56 0.4315847046900 20008494035 0.377 0300491308 36.07348601 0.27982289130257 34.027394035 0.37780737462729 2.2139V00321 0.31480680162729 2.2139550449 0.23279329290257 34.21958488 4 0.3777780978E349 28.017.73V92 0.95876443720349 28.0078030154 0.3777413548E349 28.007.73V92 0.95870725859399 28.1982 2.56 0.43167346760654 22.18.322.56 0.43146224+40257 34.129588V461 0.3774202759E349 28.118432.56 0.43140676320349 28.118069V461 0.37729104940654 22.673922.767 0.75028483900349 28.2737V11569 0.37725969234528 20.27306701 0.2792354038E349 28.6614060 0.13422252320349 28.26.05588 4 0.377- e77600257 34.658432.56 0.4311904211E349 28. 5.112.094 0.10.953290074 3 -6.2645V40275 0.3775425773E4 3 -6. 13472.56 0.4314098316E4 3 -6. 13116.76 0.301170821 4122 -6.-010460597 0.-7931319040257 34.-34080035 0.30116588701309 28.-77232035 0.1286-871873523 28.6353-9719( 0.es:1697553904685 46.199eV)774 0.1294390545V)0 727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 6380621308 36.4455750449 0.23214042117721 28.487211V461 0.3771398625E46 22038.059V92 0.95813490474521 28.4687100321 0.3143e489020344 2.6687060321 0.31433313469401 28.4682 V461 0.23213052587814 2.659549V533 0.10812752841308 36.6458170661 0.37732759801308 36.6437270661 0.3773230915E46 22033349 035 0.377 0912)18 39 202976V40275 0.377 0911347505 200095694035 0.377 0613241308 36.087882.767 0.75010512281308 36.008602.56 0.43158202247505 200073764035 0.377 0353017721 28.0736260581 0.903100942878 1 28.0754290597 0.2798779758E349 28.234891045 0.37781656120349 28.02 2200321 0.31480933501309 28.221023.613 0.10880681109399 28.61395588 4 0.37780618842729 2.213938045 0.37775776250257 34.0076200321 0.3147362677E349 28.08901 035 0.37772305712411 20.197673.094 0.10.706885)9399 28.19821 035 0.37747275280257 34.12986588 4 0.3773964001E469 2.10878488 4 0.37737344080257 34.1081621830 0.27928943900349 28.273873.094 0.10.28918850349 28.673869V461 0.37726517450349 28.6732130597 0.23225704920349 28.26.9960321 0.3142275978E349 28.6611V3.613 0.10819776062729 2.293249V533 0.1081632368E257 34.2414530597 0.23213957737650 27.6537990597 0.2326415316E4 3 -6. 137 2.56 0.431324+45924 3 -6.2088820598 0.-79488254124 3 -6.-123 V461 0.- 98E+5250257 34.-21970035 0.30115727607257 34.-775410597 0.1286-871873523 28.6353-9729( 0.es:1697553990212 46.199eV)774 0.1294390545V)0 727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 4487241308 36.69141101 0.27914271672410 280689835480 0.377137014V1619 2004732850449 0.23213395417721 28.4684570661 0.37733395417721 28.4684570661 0.37733071857451 28.4935710661 0.37733071857451 28.4935710661 0.37732851072410 2806489V00321 0.31432717621308 36.64960701 0.27911845372410 2806292330597 0.23210953987814 2.09553 035 0.377 062086900 200089110598 0.279 062086900 200089110598 0.279 02789478 1 28.0759710598 0.279 0255069401 28.07390)0 0.13497072307257 34.0684150597 0.23297072307257 34.0684150597 0.23293755707257 34.059544.613 0.10884598620349 28.0530270661 0.37784598620349 28.0530270661 0.37781884312932 11.2642820598 0.27981750400349 28.2642 2.56 0.43176371501309 28.2087820598 0.2797553759E349 28.0895V5.317 0.2327553758E349 28.0895V5.317 0.23272511374528 20.1987330154 0.377429815078 2 11.127757.56 0.4313659191E349 28. 939570275 0.37733857737650 27.6932130597 0.23230861)8E257 34.2084030597 0.23229023627399 28.673909V92 0.95829023627399 28.673909V92 0.95823893612411 20.6655030154 0.37723893612411 20.6655030154 0.37717723750257 34.645823.613 0.10817723750257 34.645823.613 0.10815039234528 20.24.094035 0.377774537374 3 -6.2641V60581 0.903 72834414 3 -6.208470035 0.301927432374 3 -6.-23524V461 0.301927432474 3 -6.-23524V461 0.30114313990257 34.-62662.56 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z97 78rillou i76974 78rillou i7697temratc! 0 pseudopotmeninalis not77 976emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon935969E4 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre896916630 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre 0642804 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre978506630 - error( bfore)= 838287 -603 ( -04 1342109E-1 08error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera)te)= : Lagrange Multiplier tol0 once too high:.65314358134535487 4120onamiactio +Try us 0a smaller time 334pnamiactio +Gram-Schmidt be 0000E+02) Warnsi:thogionamiactio /pefo1n)= 830 3343282E+000 0257> 0 o+Tr 8940 itera)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-9739( 0.es:169754.075747 46.199eV)779 01V300150545V)0 727859eV)0 0.8u )0 04551E+01 0.136545V)0 6848E+01 ( 34.115eV)0 0)0 5387639398 36.4119730154 0.377153V65178 1 28.41178 V461 0.23213955521308 36.67597588 4 0.3771346e526021 28.46864588 4 0.37713191120348 36.652897V92 0.95813134201308 36.652682.56 0.43152957120348 36.6522665058 0.97012590001308 36.643259V92 0.95812E+0269401 28.34913101 0.279115617178 1 28.4174210598 0.279 0639987814 2.2829530597 0.23210620987814 2.2829110598 0.279 0174001308 36.07368 035 0.377 0116969401 28.0735300321 0.31499902918528 20.67318 035 0.37798695348528 20.667857035 0.37794120420349 28.0596150449 0.2329362398E349 28.6534775058 0.97087899237650 27.238919V92 0.95887258037650 27.238734V461 0.37785825512932 11.2353540275 0.37783413640257 34.0226990597 0.2328135256E349 28.62812488 4 0.3777695823E349 28.089944.613 0.1087V657726022E-6.20958 V461 0.2327482333E349 28.0893210598 0.27944960664528 20.12821 035 0.3773343128E257 34.2930970275 0.37733269180257 34.2930530597 0.23237584630257 34.28359 035 0.37730421430257 34.283288V461 0.37725653060257 34.283069V461 0.37725590349399 28.66.9650449 0.2322113087E349 28.65.7V0035 0.37720947901309 28.253702.767 0.75015751101309 28.247286.767 0.75015201771309 28.247187.317 0.2329 - 42574 3 -6.2645630371 0.-7947375614122 -6.-011280371 0.-79753895724 3 -6.-23052.094 0.-7913266039399 28.-39610035 0.30112344607257 34.-69080035 0.1286-871873523 28.6353-9749( 0.es:169754.161247 46.199eV)779 01V308746545V)0 727859eV)0 0.8u )0 04551E+01 0.136545V)0 6848E+01 ( 34.115eV)0 0)0 5026639398 36.4re899V406 0.37734319117721 28.48296588 4 0.37713677502930 280673219V92 0.95813542329401 28.4688570661 0.3773313e371308 36.6526830597 0.23213054120348 36.65252588 4 0.37712930020344 2.65318 035 0.37711686818 39 20643523.613 0.10811992341308 36.6226330597 0.23211597369401 28.3195V60581 0.90310584311619 2002838030154 0.3773040535E410 2800083150597 0.23210251937505 200073897V92 0.95897703607257 34.06858488 4 0.37797614981309 28.6685630371 0.37796508320257 34.0682665058 0.97093757254528 20.0535130597 0.23293633440257 34.6534791569 0.37795847650349 28.053773.094 0.10.88466342954 22.647073V92 0.95887 22837650 27.238862.56 0.43185820401309 28.2393530597 0.23283731930257 34.0277791569 0.37778 26472729 2.2134V0035 0.3777656137E349 28.089834.613 0.1087604299E349 28.0896V3.613 0.10841756)8E257 34.1183630371 0.37737696202) 10825 V461 0.23231303960257 34.283549V533 0.10830514762729 2.2883041569 0.37730443070257 34.2082850449 0.23224795934528 20.2735650449 0.23227328514528 20.2733820598 0.27924+03240654 22.66.5310597 0.23218580611309 28.253056.767 0.7501650908E257 34.241494035 0.377 355541E349 28. 3.6891569 0.3771138848E349 28.6530980371 0.- 297457224 3 -6.-018080371 0.- 540144724 3 -6.-12470035 0.30116797934528 20.-435710661 0.30119832739399 28.-59397035 0.1286-871873523 28.6353-9759( 0.es:169754.246808 46.199eV)779 013.08746545V)0 727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 4820548520 2804903280371 0.3773475035E410 2804773460321 0.31433677502930 280673219V92 0.95813542548520 2804688570661 0.3773313e371308 36.6526830597 0.232130541178 1 28.45952588 4 0.37712929787814 2.6591850449 0.23211686818 39 20643523.613 0.10811992341308 36.6226330597 0.23211597357451 28.4195V60581 0.90310584311619 2002838030154 0.3773040535E410 2800083150597 0.23210251937505 200073897V92 0.95897703581309 28.66858488 4 0.3779761498E309 28.6685630371 0.37796508320257 34.0682665058 0.97093757248528 20.65 5130597 0.2329363347E257 34.6534791569 0.3779584768E349 28.053773.094 0.10.88466360349 28.053073V92 0.95887 22837650 27.238862.56 0.43185820390257 34.2353530597 0.23283731890257 34.2217791569 0.37778 26472729 2.2134V0035 0.3777656137E349 28.089834.613 0.10876043+02) 6896V3.613 0.10841756)8E257 34.1183630371 0.37737696202) 10825 V461 0.232313039178 2 11.687549V533 0.10830514800349 28. 873041569 0.37730443070257 34.2082850449 0.23224795934528 20.2735650449 0.23227328500349 28.2733820598 0.27924+03240654 22.66.5310597 0.2321858057E349 28.65.056.767 0.75016509101309 28.247494035 0.377 3555390257 34. 3.6891569 0.37711388527399 28.6530980371 0.- 297458724 3 -6.-018080371 0.- 540141724 3 -6.-12470035 0.30116797929399 28.-425710661 0.30119832739399 28.-59397035 0.1286-871873523 28.6353-9769( 0.es:169754.e37339 46.199eV)779 063608746545V)0 727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 5387639398 36.4119730154 0.37713955521308 36.67597588 4 0.37713958411619 2004738530154 0.3771346e526021 28.46864588 4 0.37713191120348 36.652897V92 0.95813134201308 36.652682.56 0.43152957120348 36.6522665058 0.97012589918 39 20643259V92 0.95812E+0269401 28.34913101 0.27911561711619 2004114210598 0.279 0639987814 2.2829530597 0.23210620987814 2.2829110598 0.279 0174001308 36.07368 035 0.377 0116969401 28.0735300321 0.31499902907257 34.07.18 035 0.37798695330257 34.060857035 0.37794120412932 11.2586150449 0.2329362398E349 28.6534775058 0.97087899237650 27.238919V92 0.95887258037650 27.238734V461 0.37785825520349 28.0533540275 0.37783413654528 20.0206990597 0.2328135256E349 28.62812488 4 0.3777695823E349 28.089944.613 0.1087V657726022E-6.20958 V461 0.23274823340257 34.0073210598 0.27944960664528 20.12821 035 0.3773343128E257 34.2930970275 0.37733269180257 34.2930530597 0.23237584630257 34.28359 035 0.37730421430257 34.283288V461 0.37725653060257 34.283069V461 0.37725590349399 28.66.9650449 0.2322113087E349 28.65.7V0035 0.37720947911309 28.253702.767 0.75015751101309 28.247286.767 0.7501520178E257 34.241187.317 0.2329 - 42174 3 -6.2645630371 0.-79473755024 2 -6.-011280371 0.-79753895724 3 -6.-23052.094 0.-7913266029399 28.-39610035 0.30112344607257 34.-69080035 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z97t Porin: 460 == CBrilliorunZont77ectmoesd80978 Porin: 460 == CBrilliorunZont77ectmoesd8097temratc! 0 pseudopotmeninalis not77 980emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon894977E4 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre944919E4 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre906542630 - error( bfore)= 838287 -603 ( -04 1342109E-1 08error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre18646204 - er8or( bfore)= 838287 -603 ( -04 1342109E-1 08error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-9779( 0.es:169754.414869 46.199eV)779 0.1294390545V)0 727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 4487230250 28069441101 0.27914271672410 280689835480 0.37713701447505 2004732850449 0.23213395417721 28.4684570661 0.37733395417721 28.4684570661 0.37733071857451 28.4935710661 0.37733071857451 28.4935710661 0.37732851069401 28.3499V00321 0.31432717621308 36.64960701 0.27911845372410 2806292330597 0.23210953987814 2.09553 035 0.377 062086900 200089110598 0.279 062086900 200089110598 0.279 02789478 1 28.0759710598 0.279 0255069401 28.07390)0 0.13497072307257 34.0684150597 0.23297072290257 34.2684150597 0.2329375568E349 28.653544.613 0.10884598601309 28.2390270661 0.37784598601309 28.2390270661 0.3778188426E349 28.6282820598 0.2798175046E349 28.6282 2.56 0.4317637149E349 28.0897820598 0.2797553758E349 28.0895V5.317 0.2327553757E349 28.0895V5.317 0.23272511359399 28.1987310597 0.232429815078 2 11.127757.56 0.4313659191E349 28. 939570275 0.37733857740654 22.6952130597 0.23230861)8E257 34.2084030597 0.23229023634528 20.273909V92 0.95829023634528 20.273909V92 0.95823893630257 34.26.5030154 0.37723893500257 34.6655030154 0.3771772376E257 34.241823.613 0.1081772376E257 34.241823.613 0.10815039240257 34.249094035 0.377774539974 3 -6.2641V60581 0.903 72835614 3 -6.208470035 0.3019274288E4 3 -6.-23524V461 0.301927431774 3 -6.-23524V461 0.3011431398E257 34.-62662.56 0.1286-871873523 28.6353-9789( 0.es:169754.503400 46.199eV)779 0.1294390545V)0 727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 620325E410 280449093.613 0.10815122474521 28.4141570661 0.37734042117721 28.487211V461 0.37713490474521 28.4687100321 0.3143e489020344 2.6687060321 0.31433313469401 28.4682 V461 0.23213052587814 2.659549V533 0.10812752857451 28.44 8170661 0.37732759718 39 206437270661 0.3773230915E46 22033349 035 0.377 0912)18 39 202976V40275 0.377 0911347505 200095694035 0.377 0613241308 36.087882.767 0.75010512281308 36.008602.56 0.43158202247505 200073764035 0.377 0353017721 28.0736260581 0.90310094216231 28.0734290597 0.27987797562954 22.635891045 0.37781656112932 11.2642200321 0.31480933490257 34.221023.613 0.10880681109399 28.61395588 4 0.37780618810257 34.014938045 0.37775776220349 28.0076200321 0.31473626750257 34.00701 035 0.3777230568E349 28.197673.094 0.10.706885)9399 28.19821 035 0.377472753078 2 11.12786588 4 0.3773964001E469 2.10878488 4 0.3773734409E469 2.1081621830 0.27928943914528 20.273873.094 0.10.28918850349 28.673869V461 0.37726517440654 22.6732130597 0.23225704949399 28.66.9960321 0.31422759700257 34.6651V3.613 0.1081977607E349 28.65.249V533 0.10816323600257 34.6414530597 0.23213957749399 28.6537990597 0.2326415339E4 3 -6. 137 2.56 0.431324+47124 3 -6. 088820598 0.-79488253424 3 -6.-123 V461 0.- 98E+5229399 28.-21970035 0.30115727500257 34.-775410597 0.1286-871873523 28.6353-9799( 0.es:169754.588931 46.199eV)779 0.1294390545V)0 727859eV)0 0.8u )0 04551E+018V308746545V)0 6848E+01 ( 34.115eV)0 0)0 64369178 1 28.44372701 0.27915877087814 2.4352041569 0.37713749747505 2004734150597 0.23213716611619 20047332588 4 0.37713453017721 28.4686V60581 0.903 3238502930 280663024V461 0.37713136620348 36.652747V92 0.95812823e01308 36.64389 035 0.377 2718601308 36.643609V92 0.95811699521308 36.649557.56 0.43158963337505 2000958330597 0.23210974417505 2000955911569 0.37710668018 39 20297032.767 0.75010607738 39 2028286588 4 0.37710483441308 36.087527.56 0.4315847046900 20008494035 0.377 0300487814 2.07348601 0.27982289120349 28.02 394035 0.37780737462729 2.2139V00321 0.31480680157459 28.2139550449 0.23279329262729 2.21358488 4 0.37777809757459 28.213.73V92 0.95876443710257 34.0078030154 0.3777413547E349 28.089.73V92 0.95870725859399 28.1982 2.56 0.43167346760654 22.18.322.56 0.43146224+59399 28.129588V461 0.3774202758E257 34.118432.56 0.43140676330349 28.118069V461 0.37729104934528 20.273922.767 0.75028483890257 34.2737V11569 0.37725969240654 22.67306701 0.27923540350257 34.6654060 0.13422252330257 34.26.05588 4 0.377- e77720349 28.258432.56 0.43119042062729 2.293112.094 0.10.953294344 3 -6.2645V40275 0.3775425781E4 3 -6. 13472.56 0.4314098386E4 3 -6. 13116.76 0.30117081330122 -6.-010460597 0.-7931319029399 28.-39080035 0.30116588600257 34.-77232035 0.1286-871873523 28.6353-9809( 0.es:1697558448503 46.199eV)779 0545V)0 51294390727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 6436921308 36.44572701 0.27915877087814 2.4352041569 0.37713749747505 2004734150597 0.23213716611619 20047332588 4 0.37713453017721 28.4686V60581 0.903 3238502930 280663024V461 0.37713136620348 36.652747V92 0.95812823e01308 36.64389 035 0.377 27186178 1 28.453609V92 0.95811699521308 36.649557.56 0.43158963347505 2000958330597 0.23210974417505 2000955911569 0.37710668018 39 20297032.767 0.75010607738 39 2028286588 4 0.37710483438 39 20282527.56 0.4315847046900 20008494035 0.377 0300487814 2.07348601 0.27982289112932 11.264394035 0.37780737462729 2.2139V00321 0.31480680157459 28.2139550449 0.23279329262729 2.21358488 4 0.37777809757459 28.213.73V92 0.9587644369E349 28.0898030154 0.3777413547E349 28.089.73V92 0.95870725859399 28.1982 2.56 0.43167346759399 28.18.322.56 0.43146224+64528 20.128588V461 0.3774202758E257 34.118432.56 0.43140676320349 28.118069V461 0.37729104940654 22.673922.767 0.75028483900349 28.2737V11569 0.37725969240654 22.67306701 0.2792354037E349 28.6614060 0.13422252320349 28.26.05588 4 0.377- e77707257 34.658432.56 0.4311904211E349 28. 5.112.094 0.10.953290344 3 -6.2645V40275 0.3775425764E4 3 -6. 13472.56 0.431409832574 3 -6.213116.76 0.301170822204 2 -6.-010460597 0.-7931319040257 34.-34080035 0.30116588701309 28.-77232035 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z98t Porin: 460 == CBrilliorunZont781 982 Porin: 460 == CBrilliorunZont781 98 78rillou i76984emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon19655704 - er8or( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre20168204 - er8or( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre- 426624 - er8or( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre93769604 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera)te)= : Lagrange Multiplier tol0 once too high:.6645864165944575280-00onamiactio +Try us 0a smaller time 334pnamiactio +Gram-Schmidt be 0000E+02) Warnsi:thogionamiactio /pefo1n)= 830 3343282E+000 0257> 0 o+Tr 8940 itera)= 830 3343282E+000 0257> 0 o+Tr 8940 itera)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-9819( 0.es:1697558534034 46.199eV)779 05129439051294390727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 5914072410 280435305.317 0.23214547767505 20039358488 4 0.37713716747505 20047332588 4 0.37713716747505 20047332588 4 0.37713691421308 36.675257035 0.37710255174521 28.468069V461 0.37712822149391 28.645891045 0.37712822149391 28.645891045 0.37712771230250 280649753045 0.37712708669401 28.349584035 0.377 0933637505 200095754035 0.377 0933637505 200095754035 0.377 049948900 200085710661 0.37738472581308 36.0084990597 0.23210453117721 28.0874390597 0.23210453117721 28.0874390597 0.23210149607721 28.073619V92 0.95882795620349 28.02 5300321 0.31482795620349 28.02 5300321 0.31480706760654 22.213964035 0.37780614109399 28.613932.56 0.43179002329399 28.6134990597 0.2327418287E349 28.089.8601 0.2797418287E349 28.089.8601 0.27971755379399 28.198522.56 0.43168176240257 34.108554035 0.37746184759399 28.1295290597 0.27943062959399 28.112719V533 0.10838141929399 28.177379V461 0.37729678240654 22.68.073.094 0.10.27411400349 28.2734591569 0.37726331120349 28.2701651569 0.37726331110349 28.2701651569 0.37719730264528 20.651369V461 0.37719730264528 20.651369V461 0.3771954877E349 28.65.322.767 0.750931604914 3 -6.264535.767 0.750931604114 3 -6.264535.767 0.- 390192174 3 -6.-01011.767 0.- 390227374 3 -6.-01011.767 0.- 198E968E257 34.-34010035 0.30116294630257 34.-7715588 4 0.1286-871873523 28.6353-9829( 0.es:1697558619564 46.199eV)779 0.129439051294390727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 6280372410 280442301.317 0.2321401966E251 28.4871500321 0.3143e987117721 28.4870210598 0.279 3672e90250 2806752060321 0.31433562474521 28.4689060321 0.31433232474521 28.4680V60581 0.903 2864)18 39 203515460581 0.903 2863672410 2806530040275 0.37732755887814 2.6537170661 0.37732391821308 36.630722.767 0.75010831057451 28.0954730597 0.23210926047505 2000954591569 0.37710495481308 36.008562.767 0.7501037926900 20008234V461 0.37710259722418 36.079949V533 0.10810154037721 28.0736370661 0.3773009105E410 2800734591569 0.37788165740257 34.238991045 0.37784276312932 11.2649330597 0.23282227882932 11.264373.094 0.10.808 2642932 11.264009V92 0.95882533707257 34.0149150597 0.23274351020349 28.0072330154 0.37774345400349 28.0072310598 0.2797248089E469 2.197723V92 0.95870677312411 20.1972330154 0.37742694509399 28.1297060321 0.31441761530349 28.1183650449 0.23234598130257 34.2934150597 0.23229820430257 34.2831150597 0.23229215500349 28.2739V0035 0.37727497920349 28.270483.613 0.10826096520349 28.270101.317 0.23221819)8E257 34.259987.317 0.23218173401309 28.24794588 4 0.37717751362954 22.241832.767 0.75013055127399 28.6535530597 0.232854037114 3 -6.264324V461 0.377241528204 2 -6.0 5660597 0.-79467176024 3 -6.-122710661 0.30110291529399 28.-21900035 0.30115444+64528 20.-689250449 0.1286-871873523 28.6353-9839( 0.es:1697558705095 46.199eV)774 0.129439051294390727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 5900887814 2.464997.56 0.43154231230250 28068272588 4 0.37713723011619 2004733420598 0.279335383178 1 28.4688400598 0.279335383178 1 28.4688400598 0.27932958347505 200659264035 0.377 2958347505 200659264035 0.377 2836530250 280649932.767 0.75012804869401 28.349834V461 0.377108e8747505 20042.688V461 0.37735667241308 36.297027.56 0.4315850755E410 2800085V3.613 0.1081850755E410 2800085V3.613 0.10818324338 39 202820V40275 0.377 0187369401 28.0737270661 0.37797083307257 34.0684180661 0.37797083277257 34.0684180661 0.37794850101309 28.6535V3.613 0.10886623960257 34.2385720 0.13486623960257 34.2385720 0.13481789030257 34.022256.767 0.75081455842932 11.2641651569 0.3777682817E349 28.0899060321 0.31474298050257 34.007324V461 0.37774298040257 34.007324V461 0.377727251)9399 28.1987900321 0.31446396342954 22.12462588 4 0.37739589029399 28.1776421830 0.279311170178 2 11.68746701 0.27930959470257 34.2084250597 0.23229786109399 28.2831050597 0.23229786109399 28.2831050597 0.23224858920349 28.26.7V11569 0.37724858920349 28.26.7V11569 0.37717333220349 28.2537170661 0.3773E961062954 22.2413430661 0.3773E961052954 22.2413430661 0.377751743574 3 -6.2640430661 0.377210734504 2 -6.0 557035 0.-77913232274 3 -6.-23458035 0.-77913232374 3 -6.-23458035 0.-7724031700257 34.-645380371 0.1286-871873523 28.6353-9849( 0.es:1697558790622 46.199eV)774 01V30015051294390727859eV)0 0.8u )0 04551E+01 0.136545V)0 6848E+01 ( 34.115eV)0 0)0 5379474521 28.4148500321 0.31435372394521 28.4148370661 0.37734545367505 200393589V406 0.377340351178 1 28.48.194V461 0.37713586241308 36.6699V00321 0.314333253178 1 28.468262.767 0.75013028901308 36.6524550449 0.23211676918 39 206434960321 0.31432482711619 200438967.56 0.43151704287814 2.6148491569 0.3771052148900 200086370661 0.3773051616900 20008662.56 0.43150203117721 28.0737V91569 0.377 0060837721 28.0733775058 0.97099932254528 20.0781V3.613 0.10897662130257 34.06457588 4 0.37794797)54528 20.0537V3.613 0.10893720030257 34.05.503.613 0.1088939777E349 28.04332588 4 0.37788963211309 28.0532V60581 0.90385264601309 28.2392030154 0.3778337)520349 28.02 68488 4 0.3777V447630257 34.014701.317 0.23277186610257 34.0140040275 0.37775207040257 34.0074651569 0.3777513507E349 28.0894180661 0.37744619610257 34.1231421830 0.27936333380257 34.2938330154 0.37733382062729 2.2970850449 0.23231818450349 28.60865 V461 0.23230116930257 34.2831990597 0.23227690390257 34.273535.767 0.75027447934528 20.273469V461 0.37723206612411 20.6653150597 0.2321853658E257 34.259034V461 0.3771807287E349 28.247949V533 0.1081337668E257 34.2376400321 0.314745353374 3 -6.2640 V461 0.- 897543904 2 -6.-01234V461 0.-79732163114 3 -6.-129920598 0.-791300688E257 34.-345380371 0.- 22065+64528 20.-680040275 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z98temratc! 0 pseudopotmeninalis not77 986emratc! 0 pseudopotmeninalis not77 98t Porin: 460 == CBrilliorunZont77ectmoesd80988emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon883283E4 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre 0199174 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre97752604 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre10158804 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera)te)= : Lagrange Multiplier tol0 once too high:.607320709436561452/peforrrrrrrrrr+Try us 0a smaller time 334pnamiactio +Gram-Schmidt be 0000E+02) Warnsi:thogionamiactio /pefo1n)= 830 3343282E+000 0257> 0 o+Tr 8940 itera)= 830 3343282E+000 0257> 0 o+Tr 8940 itera)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-9859( 0.es:1697558876152 46.199eV)774 01V30874651294390727859eV)0 0.8u )0 04551E+01 0.136545V)0 6848E+01 ( 34.115eV)0 0)0 4858111619 2004794370661 0.377347V1641308 36.4773420598 0.27933781390250 280675501.317 0.23213654987814 2.377157V92 0.95813116291308 36.652719V92 0.95813034772410 2806534V00321 0.31432V44191308 36.652305.317 0.232127679178 1 28.453734V461 0.377311E9647505 20042.534V461 0.37731619521308 36.613619V92 0.95810523141308 36.08763 035 0.377 043296900 20008399V406 0.37730262247505 200073922.767 0.75098897330257 34.060944.613 0.10898t31760257 34.060862.56 0.43195895230257 34.06009588 4 0.37794336501309 28.6536V00321 0.31492251712932 11.258103.613 0.10890178254528 20.0445380371 0.zon88765604528 20.04415588 4 0.37786919117729 28.2396750449 0.23285870457729 28.239367.56 0.43183793990257 34.02 638045 0.3777898657E349 28.013494.613 0.10876609540257 34.007847V92 0.95875878320257 34.0776480661 0.3774353718E257 34.118303.613 0.1083759009E469 2.1082280371 0.37733185520349 28. 97032.767 0.75031568390257 34.2085V2.767 0.750308549178 2 11.6873930597 0.23230387930257 34.283269V461 0.37724184250257 34.6655810661 0.37721342500257 34.6588V60581 0.90321222764528 20.65177588 4 0.3771953009E469 2.65.3140275 0.377 0858620349 28.26495588 4 0.377874827714 3 -6.2643810661 0.301296119924 3 -6.-018060597 0.-79524027524 3 -6.-124260597 0.-793652877E349 28.-434990597 0.30119557462729 2.-59322035 0.1286-871873523 28.6353-9869( 0.es:1697558961684 46.199eV)774 013.0874651294390727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 4858111619 2004794370661 0.377347V1639398 36.4re3420598 0.27933781387814 2.377501.317 0.23213654987814 2.377157V92 0.95813116291308 36.652719V92 0.95813034772410 2806534V00321 0.31432V44187814 2.659305.317 0.232127679178 1 28.453734V461 0.377311E9647505 20042.534V461 0.37731619521308 36.613619V92 0.95810523141308 36.08763 035 0.377 043296900 20008399V406 0.3773026225E410 280073922.767 0.75098897330257 34.060944.613 0.10898t3175E257 34.060862.56 0.43195895230257 34.06009588 4 0.3779433648E349 28.6536V00321 0.31492251712932 11.258103.613 0.10890178260349 28.0535380371 0.zon88765604528 20.04415588 4 0.37786919220349 28.0396750449 0.23285870457729 28.239367.56 0.43183794020349 28.02 638045 0.37778986590257 34.219494.613 0.10876609550257 34.007847V92 0.95875878320257 34.0776480661 0.37743537202) 118303.613 0.1083759011E469 2.1082280371 0.37733185540654 22.695032.767 0.75031568390257 34.2085V2.767 0.7503085492E8 2 11.6873930597 0.232303879178 2 11.687269V461 0.37724184250257 34.6655810661 0.37721342564528 20.6518V60581 0.90321222901309 28.25377588 4 0.37719530101309 28.2533140275 0.377 0858664528 20.66495588 4 0.377874829114 3 -6.2643810661 0.301296116824 3 -6.-018060597 0.-79524025424 3 -6.-124260597 0.-7936528762729 2.-434990597 0.30119557440257 34.-59322035 0.1286-871873523 28.6353-9879( 0.es:1697560047218 46.199eV)779 06360874651294390727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 5379474521 28.4148500321 0.31434545372410 280693589V406 0.377340351178 1 28.48.194V461 0.37713586241308 36.6699V00321 0.314333253178 1 28.468262.767 0.75013028901308 36.6524550449 0.23211936447505 2006592030154 0.37711676987814 2.6534960321 0.31432482711619 200438967.56 0.43151704287814 2.6148491569 0.3771052148900 200086370661 0.3773051616900 20008662.56 0.43150203117721 28.0737V91569 0.377 0060837721 28.0733775058 0.9709993227E349 28.0781V3.613 0.10897662120257 34.06857588 4 0.37794797248528 20.65 7V3.613 0.10893720048528 20.65 503.613 0.10889397811309 28.05332588 4 0.37788963320257 34.0532V60581 0.90385264612932 11.2352030154 0.3778337)490257 34.22168488 4 0.3777V447657459 28.213701.317 0.23277186657459 28.2130040275 0.37775207040257 34.0074651569 0.3777513509E349 28.0894180661 0.37744619629399 28.1231421830 0.27936333390257 34.2938330154 0.37733382070257 34.2930850449 0.23231818450349 28.60865 V461 0.23230116960257 34.2831990597 0.2322769038E257 34.273535.767 0.75027447934528 20.273469V461 0.37723206612411 20.6653150597 0.23218536601309 28.253034V461 0.37718072852954 22.241949V533 0.10813376690257 34. 3.6400321 0.314745358174 3 -6.2640 V461 0.- 897521 4122 -6.-01234V461 0.-79732161814 3 -6.-129920598 0.-7913006862729 2.-345380371 0.- 22065+40257 34.-680040275 0.1286-871873523 28.6353-9889( 0.es:1697560132748 46.199eV)779 0.129439051294390727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 5900874521 28.464997.56 0.43154231247505 20068272588 4 0.37713723011619 2004733420598 0.2793353835E46 2203688400598 0.279335383178 1 28.4688400598 0.27932958347505 200659264035 0.377 2958347505 200659264035 0.377 2836530250 280649932.767 0.75012804869401 28.349834V461 0.377108e8730250 28062.688V461 0.37735667241308 36.297027.56 0.4315850755E410 2800085V3.613 0.1081850755E410 2800085V3.613 0.10818324338 39 202820V40275 0.377 0187369401 28.0737270661 0.37797083277257 34.0684180661 0.37797083267257 34.0684180661 0.3779485009E349 28.0535V3.613 0.10886623960257 34.2385720 0.13486623950257 34.2385720 0.13481789020349 28.02 256.767 0.75081455842932 11.2641651569 0.3777682817E349 28.0899060321 0.31474298050257 34.007324V461 0.37774298050257 34.007324V461 0.37772725142954 22.1987900321 0.31446396342954 22.12462588 4 0.377395890)9399 28.1776421830 0.279311170178 2 11.68746701 0.27930959470257 34.2084250597 0.23229786109399 28.2831050597 0.23229786109399 28.2831050597 0.23224858912411 20.6657V11569 0.37724858912411 20.6657V11569 0.37717333220349 28.2537170661 0.3773E961062954 22.2413430661 0.3773E961062954 22.2413430661 0.377751744414 3 -6.2640430661 0.377210732904 2 -6.0 557035 0.-77913232174 3 -6.-23458035 0.-77913232274 3 -6.-23458035 0.-7724031700257 34.-645380371 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z98temratc! 0 pseudopotmeninalis not77 990emratc! 0 pseudopotmeninalis not77 99t Porin: 460 == CBrilliorunZont781 992emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon10072174 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre97890)94 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre-8613224 - er8or( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre19449804 - er8or( bfore)= 838287 -603 ( -04 1342109E-1 08error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-9899( 0.es:1697560218279 46.199eV)779 0.129439051294390727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 6280387814 2.44230101 0.2791401966E251 28.4871500321 0.3143e98718E251 28.4870210598 0.279 3672e90250 2806752060321 0.3143356248E251 28.4689060321 0.31433232474521 28.4680V60581 0.903 2864)18 39 203515460581 0.903 2863672410 2806530040275 0.37732755818 39 206437170661 0.37732391821308 36.630722.767 0.75010831057451 28.0954730597 0.23210926047505 2000954591569 0.37710495481308 36.008562.767 0.7501037926900 20008234V461 0.37710259722418 36.079949V533 0.10810154037721 28.0736370661 0.3773009105E410 28007345988 4 0.37788165750257 34.238991045 0.37784276312932 11.2649330597 0.23282227890257 34.221373.094 0.10.808 2600257 34.221009V92 0.95882533757459 28.2139150597 0.2327435103E349 28.0892330154 0.37774345420349 28.0072310598 0.2797248089E469 2.197723V92 0.9587067732E469 2.1972330154 0.37742694529399 28.1237060321 0.31441761559399 28.1123650449 0.23234598140654 22.6954150597 0.2322982042E8 2 11.6871150597 0.23229215534528 20.2739V0035 0.37727497920349 28.270483.613 0.10826096510349 28.270101.317 0.23221819)40654 22.659987.317 0.23218173420349 28.25394588 4 0.37717751362954 22.241832.767 0.75013056109399 28.2535530597 0.232854031314 3 -6.264324V461 0.377241628304 2 -6.0 5660597 0.-79467175424 3 -6.-122710661 0.30110291510349 28.-21900035 0.30115444+59399 28.-689250449 0.1286-871873523 28.6353-9909( 0.es:1697560303810 46.199eV)779 0.129439051294390727859eV)0 0.8u )0 04551E+018V308746545V)0 6848E+01 ( 34.115eV)0 0)0 5914087814 2.435305.317 0.23215914072410 280435305.317 0.23213716747505 20047332588 4 0.37713716747505 20047332588 4 0.37713691421308 36.675257035 0.37710255174521 28.468069V461 0.37712822149391 28.645891045 0.37712822149391 28.645891045 0.37712771230250 280649753045 0.37712708669401 28.349584035 0.377 0933637505 200095754035 0.377 0933637505 200095754035 0.377 0499481308 36.0085710661 0.37738472581308 36.0084990597 0.23210453117721 28.0874390597 0.23210453117721 28.0874390597 0.23210149607721 28.073619V92 0.95882795620349 28.02 5300321 0.31482795620349 28.02 5300321 0.31480706760654 22.213964035 0.37780614110257 34.014932.56 0.43179002329399 28.6134990597 0.2327418287E349 28.089.8601 0.2797418287E349 28.089.8601 0.27971755379399 28.198522.56 0.43168176259399 28.18.554035 0.37746184742954 22.1245290597 0.27943062964528 20.112719V533 0.10838141929399 28.177379V461 0.37729678260257 34.283073.094 0.10.27411390257 34.2734591569 0.37726331120349 28.2701651569 0.37726331110349 28.2701651569 0.37719730264528 20.651369V461 0.37719730254528 20.651369V461 0.3771954878E257 34.259322.767 0.750931608414 3 -6.264535.767 0.750931604914 3 -6.264535.767 0.- 390204304 3 -6.-01011.767 0.- 390229074 3 -6.-01011.767 0.- 198E968E257 34.-34010035 0.30116294630257 34.-7715588 4 0.1286-871873523 28.6353-9919( 0.es:1697570163382 46.199eV)779 0545V)0 .1294390727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 6380639398 36.442574V461 0.37714042117721 28.487211V461 0.3771398625E410 2804870591569 0.37713490474521 28.4687100321 0.3143e489020344 2.6687060321 0.3143331345E46 2203682 V461 0.23213052518 39 20351549V533 0.10812752749391 28.6458170661 0.37732759818 39 2064371101 0.2791230915E46 22033349 035 0.377 0912)87814 2.0956V40275 0.377 0911347505 200095694035 0.377 0613241308 36.087882.767 0.7501051228900 20008602.56 0.43158202247505 200073764035 0.377 0353017721 28.0736260581 0.90310094222418 36.0794290597 0.27987797562954 22.635891045 0.3778165607E349 28.0642200321 0.31480933512932 11.264023.613 0.10880681129399 28.61395588 4 0.37780618810257 34.014938045 0.37775776250257 34.0076200321 0.3147362677E349 28.08901 035 0.37772305712932 11.197673.094 0.10.7068852E469 2.19723 035 0.37747275310257 34.12386588 4 0.37739640029399 28.17778488 4 0.3773734409E469 2.1081621830 0.27928943914528 20.273873.094 0.10.28918834528 20.273869V461 0.37726517464528 20.2732130597 0.23225704912411 20.6659960321 0.31422759620349 28.2651V3.613 0.1081977607E349 28.65.249V533 0.1081632368E257 34.2414530597 0.23213957754528 20.6537990597 0.232641531774 3 -6. 137 2.56 0.431324+47414 3 -6.2088820598 0.-79488253524 3 -6.-123 V461 0.- 98E+5229399 28.-21970035 0.3011572758E257 34.-775410597 0.1286-871873523 28.6353-9929( 0.es:1697570248913 46.199eV)779 051294390.1294390727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 5956587814 2.435422.767 0.75015208601301 28.414386.767 0.7501401965E410 2804871500321 0.3143e672e90250 2806752060321 0.3143356248E251 28.4689060321 0.31433232474521 28.4680V60581 0.903 2864)18 39 203515460581 0.903 2863672410 2806530040275 0.37732755818 39 206437170661 0.37732391821308 36.630722.767 0.75010831057451 28.0954730597 0.23210926047505 2000954591569 0.3771049546900 20008562.767 0.7501037926900 20008234V461 0.37710259722418 36.079949V533 0.10810154037721 28.0736370661 0.37730091069401 28.07345988 4 0.37788165750257 34.238991045 0.37784276312932 11.2649330597 0.23282227900257 34.221373.094 0.10.808 2212932 11.264009V92 0.95882534740257 34.2139150597 0.2327435103E349 28.0892330154 0.3777434539E349 28.0892310598 0.27972480912932 11.197723V92 0.9587067732E469 2.1972330154 0.37742694450349 28.1237060321 0.3144176159E469 2.1183650449 0.23234598130257 34.2934150597 0.23229820240654 22.68.1150597 0.23229215514528 20.2739V0035 0.37727497920349 28.270483.613 0.10826096764528 20.273101.317 0.23221819)9E469 2.65.987.317 0.23218173401309 28.24794588 4 0.3771775137E349 28.247832.767 0.75013055130257 34.2535530597 0.232854036114 3 -6.264324V461 0.377241561814 2 -6.0 5660597 0.-79467173424 3 -6.-122710661 0.30110291501309 28.-21900035 0.30115444+59399 28.-689250449 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z99 78rillou i76994 78rillou i7699temratc! 0 pseudopotmeninalis not77 996emratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon20138174 - er8or( bfore)= 838287 -603 ( -04 12131639-1 08error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre 9878504 - er8or( bfore)= 838287 -603 ( -04 1342109E-1 08error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre990047430 - error( bfore)= 838287 -603 ( -04 1342109E-1 08error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre10423224 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-9939( 0.es:1697570334443 46.199eV)779 0.1294390.1294390727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 5978672410 2804354870661 0.3773E427918 39 20414984035 0.377 3929372410 280673904035 0.377 3929342410 280673904035 0.377 3670490250 280675202.767 0.75013063647505 20065954 V461 0.23213025421308 36.6584440275 0.37732770174521 28.44.7V0035 0.37712586291308 36.647249035 0.37712586291308 36.647249035 0.37710588641308 36.087786.767 0.75010588621308 36.087786.767 0.75010390211308 36.0872730597 0.23210221672410 2800738150597 0.23210111216231 28.0735140275 0.377 0071872410 28007340701 0.27910071872410 28007340701 0.27989272660349 28.0532V3.613 0.10889272510349 28.0532V20 0.13486174862954 22.6354500321 0.31480913512932 11.264049V533 0.10880290262729 2.21384 V461 0.2327624298E257 34.089747V92 0.95872989029399 28.194861V92 0.95872989019399 28.194861V92 0.958714)1600257 34.1944400598 0.27945502942954 22.124384035 0.37743212440257 34.11275988 4 0.37730958254528 20.2084250449 0.23230780484528 20.208373.094 0.10.30033770257 34.208.73V92 0.95830033770257 34.208.73V92 0.95825933234528 20.2730V11569 0.3772 399464528 20.6518231569 0.3772 399464528 20.6518231569 0.37715676501309 28.247266.767 0.75010704109399 28.2649140275 0.377 0706979399 28.2649140275 0.-79409286724 3 -6.-12111.767 0.- 409284914 3 -6.-12111.767 0.- 95400474303 -6.-235960597 0.-7924596359399 28.-686V3.613 0.1286-871873523 28.6353-9949( 0.es:1697570 - e74 46.199eV)779 0.1294390.1294390727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 5602222418 36.423456.767 0.7501411385E410 2804874060321 0.31433757572410 2806734370321 0.31433757562410 2806734370321 0.31433701338 39 204732850449 0.23213059417505 2006595370321 0.31432813887814 2.653869V461 0.37712792301308 36.6438100321 0.31432792301308 36.6438100321 0.3143231625E46 2203335140275 0.377 0484017721 28.087529035 0.37710283637721 28.0739830597 0.2321020048900 20077757.56 0.4311020048900 20077757.56 0.43199438)40654 22.2770591569 0.37797060350257 34.0684121569 0.37797060340257 34.0684121569 0.37794945748528 20.65 832.56 0.43195894320257 34.053788.56 0.43195894300257 34.053788.56 0.4318162694E349 28.064223.613 0.10880779860654 22.2139870661 0.37778128060654 22.213262.767 0.75078782362954 22.0890775058 0.97078782352954 22.0890775058 0.97078345860654 22.1939591569 0.37745046234528 20.12 2580661 0.3774378199E469 2.1183V00321 0.31431817738 37 34.20865 V461 0.23231462290257 34.208561V92 0.95831462280257 34.208561V92 0.95816969914528 20.273339V461 0.3772602918E257 34.273083.613 0.1082602918E257 34.273083.613 0.10821898850349 28.6539591569 0.377126 0779399 28.2374321569 0.377126 0759399 28.2374321569 0.37779 981814 3 -6.264155.767 0.- 326628174 3 -6.-77889.767 0.- 83208644303 -6.-23264.767 0.- 83208664303 -6.-23264.767 0.- 23188130257 34.-65310.613 0.1286-871873523 28.6353-9959( 0.es:1697570505505 46.199eV)774 01V300150.1294390727859eV)0 0.8u )0 04551E+01 0.136545V)0 6848E+01 ( 34.115eV)0 0)0 4678174521 28.4939420598 0.27934121017721 28.487426.767 0.75014007301308 36.68.1160321 0.3143382265E410 280473614V461 0.37713521474521 28.4687V40275 0.377 2V33987814 2.65919 035 0.377 2921017505 200659162.767 0.75012889921308 36.658073.094 0.10.32396216231 28.6307321569 0.37712014338 39 2062.6V3.613 0.10818400687721 28.08730101 0.27910250069401 28.073894035 0.377 0245122418 36.0798791569 0.377 0016347505 200073256.767 0.75097635520349 28.0645290597 0.27997229620349 28.0684580661 0.3779494277E349 28.05 83588 4 0.3779457089E469 2.65 7340275 0.37792344562954 22.6501280275 0.37790925+64528 20.0537420598 0.2798407734E349 28.0648791569 0.37783204790257 34.221641.317 0.23277934740257 34.21320701 0.27977622657459 28.21311101 0.2797565243E349 28.08958601 0.27974782510257 34.0073500321 0.31443680030257 34.11888601 0.27939233390257 34.177673.094 0.10.33744162729 2.297112.094 0.10.32525250257 34.208851V92 0.95831609060257 34.283601.317 0.23230464340654 22.68.2900321 0.31425950914528 20.2730621830 0.27923372000257 34.665362.767 0.75022920234528 20.269237.56 0.4315472042E8 2 11.6415460581 0.903958804874 3 -6.264609V92 0.958575246774 3 -6. 135760597 0.-79269200574 3 -6.-777330597 0.-77670179114 3 -6.-12824.767 0.- 11136657459 28.-3.330035 0.3011111977E349 28.-53777.613 0.1286-871873523 28.6353-9969( 0.es:1697570595835 46.199eV)774 01V308746.1294390727859eV)0 0.8u )0 04551E+01 0.136545V)0 6848E+01 ( 34.115eV)0 0)0 4965187814 2.407723V92 0.95854778572410 28040111588 4 0.37713984217721 28.4870550449 0.232138869178 1 28.4737891569 0.3771325525E46 2203680V00321 0.3143302148900 206584340275 0.377 2V80121308 36.6583270661 0.3773294435E46 220350224V461 0.377311E6e90250 280664533.094 0.10.31774970250 2806640420598 0.27930528581308 36.0086V0035 0.37710440338 39 202824100321 0.31430118307721 28.0735340275 0.377 0102816231 28.0734911569 0.37710033069401 28.07330101 0.27997656501309 28.662574V461 0.37792729629399 28.6502330597 0.2328949168E257 34.053354035 0.37789183117729 28.247268.56 0.43188- 4262954 22.6359991569 0.37786623917729 28.2395720 0.13485928501309 28.239384035 0.37781676234528 20.0642250597 0.2327944148E349 28.61361701 0.27977001929399 28.20.95301 0.2797589699E349 28.08965301 0.27940915659399 28.1121340275 0.37737241501309 28.1021340275 0.37736539120349 28. 93943V92 0.95833790640654 22.69519 035 0.37732387630257 34.2088130597 0.23231124370257 34.20868488 4 0.37725297501309 28.261884V461 0.3772416088E257 34. 6857588 4 0.3772009587E349 28.65.4290597 0.27917203267257 34.6416870661 0.377702383574 3 -6.2139170661 0.377547120374 3 -6.213489.767 0.- 322876574 3 -6.-778791569 0.-79485162824 3 -6.-123 0035 0.30175725829399 28.-472791569 0.-7918735202) -530990597 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7Z99t Porin: 460 == CBrilliorunZont77ectmoesd80998 Porin: 460 == CBrilliorunZont77ectmoesd8099temratc! 0 pseudopotmeninalis not77 1545Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon10102004 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre83855894 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre-0071224 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre972368E4 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353-9979( 0.es:1697570676562 46.199eV)774 013.08746.1294390727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 4778572410 28040111588 4 0.37714465417505 2006973630597 0.23213984217721 28.4870550449 0.232138869178 1 28.4737891569 0.3771325525E46 2203680V00321 0.31433021447505 2006594330597 0.23212V80121308 36.6583270661 0.37732944318 39 20351224V461 0.377311E6e90250 280664533.094 0.10.31774970250 2806640420598 0.2793052856900 200086V0035 0.37710440338 39 202824100321 0.31430118307721 28.0735340275 0.377 0102816231 28.0734911569 0.37710033069401 28.07330101 0.2799765658E349 28.662574V461 0.37792729630257 34.05.2330597 0.23289491720257 34.053354035 0.37789183220257 34.053268.56 0.43188- 4250257 34.2389991569 0.3778662397E729 28.2395720 0.1348592838E257 34.239384035 0.3778167627E349 28.0642250597 0.23279441430257 34.01461701 0.27977001940257 34.00795301 0.27975896950257 34.00765301 0.27940915659399 28.1121340275 0.3773724148E349 28.1021340275 0.37736539162729 2.297943V92 0.9583379060E654 22.69519 035 0.3773238762E8 2 11.6878130597 0.23231124430257 34.28368488 4 0.37725297464528 20.661884V461 0.37724160901309 28.26157588 4 0.37720095864528 20.6514290597 0.2791720328E257 34.2416870661 0.377702383574 3 -6.2139170661 0.377547116114 3 -6.213489.767 0.- 322872574 3 -6.-778791569 0.-79485163624 3 -6.-123 0035 0.30175725802) -472791569 0.-7918735229399 28.-530990597 0.1286-871873523 28.6353-9989( 0.es:1697570762094 46.199eV)774 063608746.1294390727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 5424816231 28.4149730597 0.2321412108E251 28.487426.767 0.75014007301308 36.68.1160321 0.3143382265E410 280473614V461 0.37713521474521 28.4687V40275 0.377 2V33987814 2.65919 035 0.377 2921017505 200659162.767 0.75012889937505 200659073.094 0.10.32396216231 28.6307321569 0.37712014338 39 2062.6V3.613 0.10818400687721 28.08730101 0.27910250069401 28.073894035 0.377 0245122418 36.0798791569 0.377 0016347505 200073256.767 0.75097635601309 28.6625290597 0.27997229650257 34.0684580661 0.37794942601309 28.25 83588 4 0.37794570962954 22.6507340275 0.37792344412932 11.2581280275 0.37790925+64528 20.0537420598 0.27984077350257 34.0648791569 0.3778320474E349 28.064641.317 0.2327793478E349 28.61320701 0.27977622657459 28.21311101 0.27975652410257 34.00758601 0.27974782540257 34.0073500321 0.31443680029399 28.11888601 0.27939233401309 28.102673.094 0.10.33744150257 34.297112.094 0.10.32525240654 22.68.851V92 0.95831609110349 28.283601.317 0.23230464280257 34.2082900321 0.31425950914528 20.2730621830 0.2792337207E349 28.665362.767 0.75022920220349 28.265237.56 0.4315472047E349 28.2475460581 0.903958804414 3 -6.264609V92 0.958575248874 3 -6. 135760597 0.-79269201314 3 -6.-777330597 0.-77670180114 3 -6.-12824.767 0.- 11136657459 28.-3.330035 0.3011111977E349 28.-53777.613 0.1286-871873523 28.6353-9999( 0.es:1697570847627 46.199eV)774 0.1294390.1294390727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 5602222418 36.423456.767 0.75015602222418 36.423456.767 0.7501411385E410 2804874060321 0.31433757572410 2806734370321 0.31433757572410 2806734370321 0.31433059417505 2006595370321 0.31432813887814 2.653869V461 0.377127923178 1 28.4538100321 0.31432792301308 36.6438100321 0.3143231625E46 2203335140275 0.377 048408900 20008529035 0.37710283622418 36.0799830597 0.2321020048900 20077757.56 0.4311020048900 20077757.56 0.43199438430257 34.0770591569 0.37797060330257 34.0604121569 0.37797060280257 34.0604121569 0.37794945748528 20.65 832.56 0.4319589438E257 34.053788.56 0.43195894300257 34.053788.56 0.43181626934528 20.064223.613 0.10880779914528 20.214984035 0.3777812807E349 28.013262.767 0.75078782362954 22.0890775058 0.9707878060E654 22.0890775058 0.9707834789E469 2.1979591569 0.37745046229399 28.1232580661 0.37743782+02) 1183V00321 0.31431817738 37 34.20865 V461 0.23231462300257 34.208561V92 0.95831462290257 34.208561V92 0.95816969914528 20.273339V461 0.37726029174528 20.273083.613 0.10826029174528 20.273083.613 0.10821898850349 28.6539591569 0.377126 0764528 20.6374321569 0.377126 0764528 20.6374321569 0.37779 982914 3 -6.264155.767 0.- 326628374 3 -6.-77889.767 0.- 83208644303 -6.-23264.767 0.- 83208654303 -6.-23264.767 0.- 23188130257 34.-65310.613 0.1286-871873523 28.635315459( 0.es:1697570V33158 46.199eV)779 0.1294390.1294390727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 5428011619 200414984035 0.377 3929372410 280673904035 0.377 3929372410 280673904035 0.377 3847238 39 204736870661 0.377 3670472410 280673202.767 0.75013063637505 20065954 V461 0.23213025417505 2006594440275 0.37732770174521 28.44.7V0035 0.37712586301308 36.643249035 0.37712586291308 36.647249035 0.3771058865E410 280008786.767 0.75010588641308 36.087786.767 0.75010390117721 28.0872730597 0.23210221669401 28.0738150597 0.23210111216231 28.0735140275 0.377 007188900 2007740701 0.27910071872410 28007340701 0.27989272654528 20.0442V3.613 0.10889272642932 11.2442V3.613 0.10886174748528 20.6354500321 0.31480912250257 34.064049V533 0.10880291610257 34.0148491569 0.3777624293E349 28.089747V92 0.95872989029399 28.194861V92 0.95872989019399 28.194861V92 0.958714)1600257 34.1944400598 0.27945502950349 28.123384035 0.37743212430257 34.11875988 4 0.37730958280257 34.2084250449 0.23230780460257 34.283373.094 0.10.30033780257 34.208.73V92 0.95830033770257 34.208.73V92 0.95825933234528 20.2730V11569 0.3772 399450349 28.6538231569 0.3772 399430349 28.6538231569 0.3771567648E257 34.241266.767 0.75010704114528 20.2649140275 0.377 0706994528 20.2649140275 0.- 409284224 3 -6.-12111.767 0.- 409288614 3 -6.-12111.767 0.- 95400464303 -6.-235960597 0.-7924596359399 28.-686V3.613 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7 001emratc! 0 pseudopotmeninalis not77 1542emratc! 0 pseudopotmeninalis not77 154 78rillou i71544Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon97809924 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre 8702404 - er8or( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre-8847404 - er8or( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre21233904 - er8or( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353 0019( 0.es:1697584049689 46.199eV)779 0.1294390.1294390727859eV)0 0.8u )0 04551E+018V308746545V)0 6848E+01 ( 34.115eV)0 0)0 5956587814 2.435422.767 0.7501401965E410 2804871500321 0.3143e987117721 28.4870210598 0.279 3672e90250 2806752060321 0.3143356248E251 28.4689060321 0.31433232474521 28.4680V60581 0.903 2864)18 39 203515460581 0.903 2863668 39 203515440275 0.37732755818 39 206437170661 0.37732391837505 200630722.767 0.75010831057451 28.0954730597 0.23210926037505 2000954591569 0.37710495481308 36.008562.767 0.7501037926900 20008234V461 0.37710259716231 28.073949V533 0.10810154037721 28.0736370661 0.37730091069401 28.07345988 4 0.3778816573E349 28.038991045 0.37784276320349 28.02 9330597 0.23282227920349 28.02 373.094 0.10.808 2612932 11.264009V92 0.95882533740257 34.2139150597 0.23274351020349 28.0072330154 0.37774345410349 28.0072310598 0.27972480912932 11.197723V92 0.95870677312932 11.1972330154 0.37742694534528 20.12 7060321 0.31441761540257 34.1123650449 0.23234598150257 34.2974150597 0.23229820450257 34.2081150597 0.23229215490257 34.2739V0035 0.37727497900257 34.273483.613 0.10826096520349 28.270101.317 0.23221819)8E257 34.259987.317 0.23218173420349 28.25394588 4 0.37717751340349 28.253832.767 0.75013055159399 28.2375530597 0.2328540395E4 3 -6.264324V461 0.377241575114 2 -6.0 5660597 0.-79467172424 3 -6.-122710661 0.30110291510349 28.-21900035 0.30115444+59399 28.-689250449 0.1286-871873523 28.635315429( 0.es:1697584878261 46.199eV)779 0545V)0 .1294390727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 4487238 39 2049741101 0.2791427166E251 28.48783588 4 0.3773370145E410 2804732850449 0.23213395501308 36.6684510449 0.23213395491308 36.6684510449 0.23213071868 39 203515710661 0.37733071858 39 203515710661 0.37732851069401 28.6499V00321 0.31432717622418 36.64960701 0.27911845370250 2806642330597 0.232 0853987814 2.09553 035 0.377 062086900 20008901.317 0.2321062086900 20008901.317 0.23210278947505 2000739710661 0.37738255069401 28.0739060321 0.3149V072312932 11.2674150597 0.2329V072302932 11.2674150597 0.23293755662954 22.6505120598 0.27984598612932 11.2350210598 0.27984598602932 11.2350210598 0.2798-884290257 34.221284035 0.37781750501309 28.2212 2.56 0.43176371501309 28.089784035 0.3777553757E349 28.007555035 0.3777553757E349 28.007555035 0.37772511379399 28.1987330154 0.3774288- 10257 34.123757.56 0.43136597811309 28.297957.56 0.43133857720349 28. 932130597 0.23230881390257 34.208403.613 0.10829063614528 20.273909V92 0.95829063614528 20.273909V92 0.95823893612411 20.665502V92 0.95823893612411 20.665502V92 0.95817723160349 28.2538231569 0.37717723160349 28.2538231569 0.37715039220349 28.253094035 0.377774536314 3 -6.2641090597 0.279172835224 3 -6.377470035 0.30152743244303 -6.-23524.767 0.- 52743244303 -6.-23524.767 0.- 24313917729 28.-686160321 0.1286-871873523 28.635315439( 0.es:1697584963792 46.199eV)779 051294390.1294390727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 5900818 39 20464997.56 0.43154231247505 20068272588 4 0.37713723021308 36.6753430661 0.377335383178 1 28.4688400598 0.279335383178 1 28.4688400598 0.27932958347505 200659264035 0.377 2958347505 200659264035 0.377 2836530250 280649932.767 0.75012804869401 28.349834V461 0.377108e8747505 20042.688V461 0.37735667241308 36.297027.56 0.4315850755E410 2800085V3.613 0.1081850755E410 2800085V3.613 0.10818324338 39 202820V40275 0.377 0187369401 28.0737270661 0.37797083267257 34.0684180661 0.37797083267257 34.0684180661 0.3779485009E349 28.0535V3.613 0.10886623960257 34.2385720 0.13486623960257 34.2385720 0.13481789020349 28.02 256.767 0.75081455834528 20.0641651569 0.3777682817E349 28.0899060321 0.31474298040257 34.007324V461 0.37774298040257 34.007324V461 0.37772725142954 22.1987900321 0.31446396350349 28.12362588 4 0.3773958901E469 2.1086421830 0.279311170178 2 11.68746701 0.27930959470257 34.2084250597 0.23229785990257 34.2081050597 0.23229785990257 34.2081050597 0.23224858934528 20.2697V11569 0.37724858924528 20.2697V11569 0.37717333234528 20.2537170661 0.3773E96107E349 28.2473430661 0.3773E961062954 22.2413430661 0.377751741914 3 -6.2640430661 0.377210742624 2 -6.0 557035 0.-7791323244303 -6.-23458035 0.-7791323244303 -6.-23458035 0.-7724031700257 34.-645380371 0.1286-871873523 28.635315449( 0.es:1697597049322 46.199eV)779 0.1294390.1294390727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 4911411619 200479576.767 0.7501411385E410 2804874060321 0.31433757572410 2806734370321 0.31433757542410 2806734360321 0.3143370135E410 2804732850449 0.23213059417505 2006595370321 0.31432813887814 2.653869V461 0.377127923178 1 28.4538100321 0.31432792301308 36.6438100321 0.3143231625E46 2203335140275 0.377 048408900 20008529035 0.37710283637721 28.0739830597 0.2321020048900 20077757.56 0.4311020047900 20077757.56 0.43199438)50257 34.0770591569 0.37797060367257 34.0684121569 0.37797060227257 34.0684121569 0.37794945730257 34.05.832.56 0.4319589438E257 34.053788.56 0.4319589434E257 34.053788.56 0.431816270178 2 11.064223.613 0.10880779860654 22.2139870661 0.3777812807E349 28.013262.767 0.75078782352954 22.0890775058 0.97078782352954 22.0890775058 0.97078345879399 28.1989591569 0.37745046242954 22.1242580661 0.3774378198E349 28.1183V00321 0.31431817738 37 34.20865 V461 0.23231462280257 34.208561V92 0.95831462280257 34.208561V92 0.95816969914528 20.273339V461 0.3772602918E257 34.273083.613 0.1082602918E257 34.273083.613 0.10821898850349 28.6539591569 0.377126 0779399 28.2374321569 0.377126 0764528 20.6374321569 0.37779 980514 3 -6.264155.767 0.- 326627674 3 -6.-77889.767 0.- 83208654303 -6.-23264.767 0.- 83208664303 -6.-23264.767 0.- 23188130257 34.-65310.613 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7 00temratc! 0 pseudopotmeninalis not77 006emratc! 0 pseudopotmeninalis not77 00t Porin: 460 == CBrilliorunZont77ectmoesd8 008Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon188147430 - er8or( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre922480430 - error( bfore)= 838287 -603 ( -04 1342109E-1 08error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre971948E4 - error( bfore)= 838287 -603 ( -04 1342109E-1 08error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre877624E4 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera te)= : Lagrange Multiplier tol0 once too high:.253799439624109795E4 0onamiactio +Try us 0a smaller time 334pnamiactio +Gram-Schmidt be 0000E+02) Warnsi:thogionamiactio /pefo1n)= 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera te)= : Lagrange Multiplier tol0 once too high:.22181212307502546443007namiactio +Try us 0a smaller time 334pnamiactio +Gram-Schmidt be 0000E+02) Warnsi:thogionamiactio /pefo1n)= 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.635315459( 0.es:16975973e4853 46.199eV)779 0.1294390.1294390727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 52513178 1 28.41.501.317 0.232152513178 1 28.41.501.317 0.23213933842410 2806739160321 0.31433933842410 2806739160321 0.31433933832410 2806739160321 0.31433460691308 36.668629035 0.37712819222418 36.6498830597 0.232126057178 1 28.45330101 0.279126057178 1 28.45330101 0.279126057178 1 28.45330101 0.27910620441308 36.087902.767 0.75098478867257 34.0687990597 0.23298478857257 34.0687990597 0.23298478857257 34.0687990597 0.23296460702932 11.2672490597 0.23296460692932 11.2672490597 0.23296460692932 11.2672490597 0.2329614457E349 28.0681621830 0.2799614456E349 28.0681621830 0.2799614456E349 28.0681621830 0.2798- 41234528 20.064299V533 0.10880114757459 28.213801.317 0.23280114747459 28.213801.317 0.2327431778E257 34.089223.613 0.1087431777E257 34.089223.613 0.1087431777E257 34.089223.613 0.10843096302) 118727.56 0.43143096282) 118727.56 0.43132962140654 22.68.9V00321 0.31432962120654 22.68.9V00321 0.31432962110654 22.68.9V00321 0.31427037990257 34.273357.56 0.43127037990257 34.273357.56 0.43127037990257 34.273357.56 0.4312305548E257 34.267274.56 0.431952306774 3 -6. 23483.613 0.108952306274 3 -6. 23483.613 0.108952305174 3 -6. 23483.613 0.-777- e72724 3 -6.-129591569 0.-777- e73024 3 -6.-129591569 0.-777- e73124 3 -6.-129591569 0.-7721791040257 34.-539280371 0.1286-871873523 28.635315469( 0.es:1697597220384 46.199eV)779 01V300150.1294390727859eV)0 0.8u )0 04551E+01 0.136545V)0 6848E+01 ( 34.115eV)0 0)0 5369572410 2804138231569 0.3771403718E251 28.487197.56 0.4315403718E251 28.487197.56 0.4315397511E251 28.487029035 0.37713V0766E251 28.473301.317 0.23213229342410 2806589991569 0.37712873117721 28.35152588 4 0.37712813518 39 206438290597 0.2791235278E251 28.433614V461 0.3771235278E251 28.433614V461 0.37710607417721 28.08786588 4 0.3771020035E410 280077757.56 0.4311020035E410 280077757.56 0.43198628612932 11.26e8381569 0.37797744440257 34.6625981569 0.37797744440257 34.6625981569 0.37794038672419 28.0535891569 0.37792545750257 34.25n183.613 0.10895670660349 28.05394588 4 0.37795670660349 28.05394588 4 0.37783372414528 20.06468488 4 0.37782654234528 20.064494035 0.3777928178E349 28.613574V461 0.37776621352954 22.0898V0035 0.37776621352954 22.0898V0035 0.3777554308E257 34.089556.767 0.75042613282) 1185960321 0.31440859730257 34.118119V92 0.95834576420349 28. 93394035 0.37733725000257 34.697177035 0.37733725080257 34.697177035 0.37732107300257 34.208737.56 0.4312791588E257 34.2735960321 0.3142791588E257 34.2735960321 0.314- 408202) 65.2870661 0.377 0939401309 28.2279770661 0.3776056293E4 3 -6. 136490597 0.232605628614 3 -6. 136490597 0.-07582862824 3 -6.-1258601 0.-07582863124 3 -6.-1258601 0.-07 0982340257 34.-279890597 0.-0719847267257 34.-534410597 0.1286-871873523 28.6353 00t9( 0.es:1697597305914 46.199eV)779 01V308746.1294390727859eV)0 0.8u )0 04551E+01 0.136545V)0 6848E+01 ( 34.115eV)0 0)0 4858711619 2004794330597 0.23214549342410 280690595.56 0.4315407255E410 2804872V40275 0.377 407255E410 2804872V40275 0.377 3459674521 28.4686260321 0.31433250874521 28.4680590597 0.27912924942410 2806581710661 0.37732914437505 2006591420598 0.27932087538 39 2062.894035 0.377 2087538 39 2062.894035 0.377 0620122418 36.0878991569 0.37710620122418 36.0878991569 0.3771041175E410 2800083321569 0.37710131639231 28.0735V00321 0.31497724302932 11.2675920321 0.31497724280257 34.0605920321 0.3148981299E349 28.0444400598 0.2798897603E349 28.04e2120598 0.27986776612932 11.2356130598 0.27986776612932 11.2356130598 0.27986117282932 11.2354340275 0.37785641512932 11.2353440275 0.37780116660654 22.213801.317 0.23280116629399 28.613801.317 0.2327817889E469 2.617274.56 0.43176884110257 34.077921.317 0.23240351160654 22.1319800321 0.31438572+59399 28.1314960321 0.31436298040257 34.297983.613 0.1081V316140257 34.297909V92 0.95833913200257 34.6972260321 0.31433913200257 34.6972260321 0.31428490962954 22. 79753045 0.37728490942954 22. 79753045 0.37716130401309 28.2473891569 0.37713289450349 28.6386160321 0.232403595424 3 -6. 130981569 0.377403593724 3 -6. 130981569 0.-79468362424 3 -6.-122741569 0.-79468365624 3 -6.-122741569 0.-7914403700257 34.-37920035 0.30177375302932 11.-437190597 0.1286-871873523 28.6353 0089( 0.es:1697597391445 46.199eV)774 013.08746.1294390727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 5081518 39 204130390597 0.23214549342410 280690595.56 0.4315407255E410 2804872V40275 0.377 407255E410 2804872V40275 0.377 345968E251 28.4686260321 0.3143325086E521 28.4680590597 0.27912924942410 2806581710661 0.37732914437505 2006591420598 0.27932087547505 20042.894035 0.377 2087538 39 2062.894035 0.377 0620122418 36.0878991569 0.37710620122418 36.0878991569 0.3771041175E410 2800083321569 0.37710131639231 28.0735V00321 0.31497724292932 11.2675920321 0.31497724292932 11.2675920321 0.3148981299E349 28.0444400598 0.27988976000257 34.0532120598 0.27986776612932 11.2356130598 0.27986776602932 11.2356130598 0.27986117282932 11.2354340275 0.37785641501309 28.2393440275 0.37780116647459 28.213801.317 0.23280116647459 28.213801.317 0.2327817890E469 2.617274.56 0.43176884129399 28.20.921.317 0.23240351160654 22.1319800321 0.31438572+60654 22.1314960321 0.31436298020349 28. 93983.613 0.1081V316150257 34.297909V92 0.95833913262729 2.2972260321 0.31433913242729 2.2972260321 0.31428491014528 20.273753045 0.37728491004528 20.273753045 0.37716130390257 34.2473891569 0.37713289450349 28.6386160321 0.232403596324 3 -6. 130981569 0.377403595524 3 -6. 130981569 0.-79468366524 3 -6.-122751569 0.-79468367024 3 -6.-122751569 0.-791440378E257 34.-379191569 0.-7777375292932 11.-437190597 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7 00temratc! 0 pseudopotmeninalis not77 1510emratc! 0 pseudopotmeninalis not77 1511emratc! 0 pseudopotmeninalis not77 1512Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon9717+02) - error( bfore)= 838287 -603 ( -04 1342109E-1 08error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre9222502) - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre-0665504 - error( bfore)= 838287 -603 ( -04 1342109E-1 08error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforree72791E4 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353 0099( 0.es:1697597476976 46.199eV)774 063608746.1294390727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 4967572410 280401729035 0.3771403718E251 28.487197.56 0.4315403718E251 28.487197.56 0.4315397511E251 28.487029035 0.37713V0766E251 28.473301.317 0.23213229337505 2006599991569 0.37712873207505 20065952588 4 0.37712813518 39 206438290597 0.2791235278E251 28.433614V461 0.3771235278E251 28.433614V461 0.37710607417721 28.08786588 4 0.3771020035E410 280077757.56 0.4311020035E410 280077757.56 0.43198628612932 11.26e8381569 0.37797744440257 34.6625981569 0.37797744440257 34.6625981569 0.37794038462954 22.6505891569 0.3779254534E257 34.05n183.613 0.1089567064E257 34.05394588 4 0.3779567064E257 34.05394588 4 0.37783372434528 20.06468488 4 0.37782654234528 20.064494035 0.37779281747459 28.213574V461 0.37776621362954 22.0898V0035 0.37776621352954 22.0898V0035 0.37775543101309 28.089556.767 0.75042613279399 28.1185960321 0.31440859740257 34.112119V92 0.95834576411309 28.297394035 0.37733725080257 34.697177035 0.37733725080257 34.697177035 0.37732107280257 34.208737.56 0.43127915890257 34.2735960321 0.3142791588E257 34.2735960321 0.314- 408211309 28.25.2870661 0.377 0939442729 2.2279770661 0.377605624224 3 -6. 136490597 0.232605621914 3 -6.2136490597 0.-07582876724 3 -6.-1258601 0.-07582862124 3 -6.-1258601 0.-07 0982340257 34.-279890597 0.-071984727E349 28.-534410597 0.1286-871873523 28.6353 0109( 0.es:1697597562506 46.199eV)774 0.1294390.1294390727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 52513178 1 28.41.501.317 0.23213933842410 2806739160321 0.31433933842410 2806739160321 0.31433933842410 2806739160321 0.31433460691308 36.668629035 0.37713460691308 36.668629035 0.37712819222418 36.6498830597 0.232126057178 1 28.45330101 0.279126057178 1 28.45330101 0.279126057178 1 28.45330101 0.27910620441308 36.087902.767 0.75098478867257 34.0687990597 0.23298478817257 34.0687990597 0.23298478817257 34.0687990597 0.23296460767257 34.068249035 0.37796460767257 34.068249035 0.37796460702932 11.2672490597 0.2329614456E349 28.0681621830 0.2799614456E349 28.0681621830 0.2799614455E349 28.0681621830 0.2798- 41120349 28.02 297.56 0.4318011488E349 28.613801.317 0.23280114757459 28.213801.317 0.2327431778E257 34.089223.613 0.1087431778E257 34.089223.613 0.1087431777E257 34.089223.613 0.10843096302) 118727.56 0.43143096292) 118727.56 0.43132962140654 22.68.9V00321 0.31432962130654 22.68.9V00321 0.31432962130654 22.68.9V00321 0.31427037990257 34.273357.56 0.43127037990257 34.273357.56 0.43127037970257 34.273357.56 0.4312305548E257 34.267274.56 0.431952307774 3 -6. 23483.613 0.108952307174 3 -6. 23483.613 0.108952306314 3 -6.264483.613 0.-777- e69124 3 -6.-129591569 0.-777- e71924 3 -6.-129591569 0.-777- e72124 3 -6.-129591569 0.-7721791030257 34.-539280371 0.1286-871873523 28.635315119( 0.es:1697597649037 46.199eV)774 0.1294390.1294390727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 5602222418 36.423456.767 0.750149114178 1 28.479576.767 0.7501411385E410 2804874060321 0.31433757572410 2806734370321 0.31433757572410 2806734370321 0.31433701338 39 204732850449 0.23212813887814 2.653869V461 0.37712792301308 36.6438100321 0.31432792301308 36.6438100321 0.3143231625E46 2203335140275 0.377 048408900 20008529035 0.37710283637721 28.0739830597 0.2321020048900 20077757.56 0.4311020048900 20077757.56 0.43199438)40654 22.2770591569 0.37797060327257 34.0684121569 0.37797060327257 34.0684121569 0.37794945748528 20.65 832.56 0.43195894317257 34.053788.56 0.43195894300257 34.053788.56 0.4318162694E349 28.064223.613 0.10880779857459 28.2139870661 0.3777812807E349 28.013262.767 0.75078782362954 22.0890775058 0.97078782362954 22.0890775058 0.97078345860654 22.1939591569 0.37745046234528 20.12 2580661 0.3774378199E469 2.1183V00321 0.31431817738 37 34.20865 V461 0.23231462290257 34.208561V92 0.95831462290257 34.208561V92 0.95816969914528 20.273339V461 0.3772602918E257 34.273083.613 0.10826029174528 20.273083.613 0.10821898850349 28.6539591569 0.377126 0779399 28.2374321569 0.377126 0779399 28.2374321569 0.37779 981774 3 -6. 23155.767 0.- 326627924 3 -6.-77889.767 0.- 83208644303 -6.-23264.767 0.- 83208654303 -6.-23264.767 0.- 23188130257 34.-65310.613 0.1286-871873523 28.635315129( 0.es:1697597783568 46.199eV)779 0.1294390.1294390727859eV)0 0.8u )0 04551E+018V308746545V)0 6848E+01 ( 34.115eV)0 0)0 4606617505 200697747V92 0.95854231238 39 2048272588 4 0.377137230178 1 28.4733420598 0.27933538301308 36.6688400598 0.27933538301308 36.6688400598 0.27932958347505 200659264035 0.377 2958347505 200659264035 0.377 2836530250 280649932.767 0.75012804869401 28.349834V461 0.377108e8738 39 2062.688V461 0.37735667241308 36.297027.56 0.4315850755E410 2800085V3.613 0.1081850755E410 2800085V3.613 0.10818324338 39 202820V40275 0.377 0187369401 28.0737270661 0.3779708327E349 28.0684180661 0.3779708327E349 28.0684180661 0.3779485008E257 34.0535V3.613 0.1088662397E729 28.2395720 0.1348662397E729 28.2395720 0.1348378768E257 34.02 256.767 0.75081457202) 064162.56 0.4317682817E349 28.0899060321 0.31474298052954 22.089324V461 0.37774298052954 22.089324V461 0.37772725159399 28.1987900321 0.31446396350349 28.12362588 4 0.37739589034528 20.1086421830 0.27931117020654 22.68.46701 0.27930959480257 34.2084250597 0.23229786000257 34.2081050597 0.23229786000257 34.2081050597 0.23224858890257 34.2697V11569 0.37724858890257 34.2697V11569 0.37717333190257 34.2477170661 0.3773E961110654 22.6473430661 0.3773E961110654 22.6473430661 0.377751743914 3 -6.2640430661 0.377210788374 2 -6.0 557035 0.-7791323084303 -6.-23458035 0.-7791323094303 -6.-23458035 0.-772403178E257 34.-645380371 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7 01 78rillou i71514 78rillou i7151temratc! 0 pseudopotmeninalis not77 016Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon1.123004 - er8or( bfore)= 838287 -603 ( -04 1342109E-1 08error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre 8701104 - er8or( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre-89157430 - er8or( bfore)= 838287 -603 ( -04 1342109E-1 08error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre18278404 - er8or( bfore)= 838287 -603 ( -04 1342109E-1 08error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.635315139( 0.es:1697601543140 46.199eV)779 0545V)0 1V300150727859eV)0 0.8u )0 04551E+01545V)0 0.1366848E+01 ( 34.115eV)0 0)0 4535042410 2806905520598 0.27933955521308 36.67597588 4 0.37713910411619 2006758520598 0.2793346656E521 28.46864588 4 0.37713191929395 200659897.56 0.43153114217721 28.4566860581 0.903 2957929395 2006592210598 0.279 258error(1 28.3492591569 0.37712543269401 28.3491321569 0.377115617178 1 28.41.461.317 0.2321063998900 2000895301 0.2791062098900 20008901.317 0.23210174011619 2000736850597 0.23210116969401 28.073532.767 0.750err02902) 07e18588 4 0.3779869534E257 34.068857.56 0.43194329412932 11.258614V461 0.3779362397E729 28.25.4775058 0.970878er234528 20.0379191569 0.97087258034528 20.0377440275 0.37785825512932 11.2353550449 0.23283413654528 20.02.6V8.56 0.43181312960257 34.224327.56 0.4317695823E349 28.0899421830 0.27975657762954 22.089588.56 0.43174823342954 22.089361.317 0.23244960672419 28.12 23 035 0.37733431280257 34.697097035 0.37733269174528 20.29705301 0.27931584640654 22.68.59 035 0.37730421420654 22.68.288V461 0.37729653052954 22. 87029V461 0.37725591340654 22.6679640661 0.3772113087E349 28.65.7V0035 0.37720947811309 28.25.702.767 0.75015751110654 22.6472860581 0.903 520177E349 28.247137.56 0.431943943614 3 -6.264563.613 0.-77473751924 2 -6.-771291569 0.-7775389594303 -6.-230520598 0.-321326603E349 28.-33610035 0.30112344602932 11.-64080.613 0.1286-871873523 28.635315149( 0.es:1697601688671 46.199eV)779 0512943901V300150727859eV)0 0.8u )0 04551E+01545V)0 0.1366848E+01 ( 34.115eV)0 0)0 4545362410 2806905800321 0.3145403588E251 28.487194035 0.377 3945272410 280673947V92 0.95853586242410 2806699V00321 0.314333253178 1 28.468262.767 0.7501302890E465 2006594550449 0.23212936447505 20065920101 0.27912676rror(1 28.3494960321 0.31412482711619 20033796701 0.27911704280251 28.41.849035 0.3771052148900 200086370661 0.3773051616900 200086160321 0.31430201117721 28.07875988 4 0.37715460837721 28.073377.56 0.43199930252) 07e1V3.613 0.1089766213E257 34.06857588 4 0.3779478734E257 34.05n7V3.613 0.10893720034528 20.05.503.613 0.1088939178E257 34.04.325.613 0.10888963217257 34.0532090597 0.27985264612932 11.23520101 0.27983373534528 20.06468488 4 0.37779747630257 34.01.701.317 0.23277186629399 28.6135440275 0.3777520703E349 28.0894651569 0.3777503508E257 34.0894180661 0.37744619630257 34.12 1420598 0.27936133374528 20.297834035 0.37733382+59399 28.2970850449 0.23231818460257 34.28365 V461 0.23230126920257 34.2081V8.56 0.431276r0390257 34.27553 035 0.37727447820349 28.270429V461 0.37723206629399 28.6653150597 0.23218536591309 28.25.034V461 0.3771807287E349 28.247949V533 0.1081337668E257 34.6386400598 0.279745351814 3 -6.264028035 0.-77897534924 2 -6.-77234V461 0.-77732163024 3 -6.-129920598 0.-321300687E349 28.-345380371 0.-3222065+64528 20.-640050449 0.1286-871873523 28.635315159( 0.es:169760176 081 46.199eV)779 0.12943901V300150727859eV)0 0.8u )0 04551E+01545V)0 0.1366848E+01 ( 34.115eV)0 0)0 468818E251 28.4999421830 0.2791412108E251 28.487426.767 0.7501400731E251 28.4871160321 0.3143382265E410 280473614V461 0.37713521474521 28.4687V40275 0.377 2V33917721 28.45619 035 0.377 2921037505 200659162.767 0.75012889907505 20065957588 4 0.37712396216231 28.6307321569 0.37712014338 39 2062.6V3.613 0.10818400687721 28.08730101 0.27910250069401 28.073894035 0.377 0245137721 28.0738791569 0.377 0016347505 200073256.767 0.75097635601309 28.6625290597 0.2799722964E257 34.0684580661 0.37794942730257 34.05.83588 4 0.3779457094E257 34.05n7340275 0.37792344412932 11.2581280275 0.37790925+54528 20.0447420598 0.27984077350257 34.0648791569 0.37783204770257 34.064641.317 0.23277934747459 28.21320701 0.27977622630257 34.01.11101 0.27975652410257 34.00758601 0.27974782510257 34.0073500321 0.31443680030257 34.11888601 0.2793923338E257 34.102673.094 0.10.33744142729 2.297112.094 0.10.32525240654 22.68.851V92 0.95831609090257 34.208601.317 0.23230464340654 22.68.2900321 0.31425950914528 20.2730621830 0.27923372060257 34.265362.767 0.75022920220349 28.265237.56 0.43154720420349 28.2530460581 0.903958805174 3 -6. 23609V92 0.958575244874 3 -6. 135760597 0.-79269201924 3 -6.-777330597 0.-77670182324 3 -6.-12824.767 0.- 1113667E349 28.-34330035 0.3011111978E257 34.-53777.613 0.1286-871873523 28.6353 0169( 0.es:1697601849732 46.199eV)779 0.12943901V300150727859eV)0 0.8u )0 04551E+01545V)0 0.1366848E+01 ( 34.115eV)0 0)0 4967572410 280401729035 0.3771403718E251 28.487197.56 0.4315403718E251 28.487197.56 0.4315397512E251 28.487029035 0.37713V0766E251 28.473301.317 0.23213229342410 2806589991569 0.37712873207505 20065952588 4 0.37712813518 39 206438290597 0.2791235278E251 28.433614V461 0.3771235278E251 28.433614V461 0.37710607417721 28.08786588 4 0.3771020035E410 280077757.56 0.4311020035E410 280077757.56 0.4319862864E257 34.0688381569 0.3779774443E257 34.0685981569 0.3779774442E257 34.0685981569 0.37794038662954 22.6505891569 0.3779254514E257 34.05n183.613 0.10895670660349 28.05394588 4 0.3779567064E257 34.05394588 4 0.3778337244E349 28.06468488 4 0.37782654234528 20.064494035 0.37779281730257 34.01.574V461 0.3777662137E349 28.0898V0035 0.3777662134E349 28.0898V0035 0.37775543062954 22.089556.767 0.75042613279399 28.1185960321 0.31440859729399 28.118119V92 0.95834576411309 28.297394035 0.37733725080257 34.697177035 0.37733725070257 34.697177035 0.37732107290257 34.208737.56 0.43127915890257 34.2735960321 0.3142791588E257 34.2735960321 0.314- 408211309 28.25.2870661 0.377 0939401309 28.2279770661 0.377605627824 3 -6. 136490597 0.232605625914 3 -6.2136490597 0.-07582884624 3 -6.-1258601 0.-07582865424 3 -6.-1258601 0.-07 0982359399 28.-279890597 0.-071984728E257 34.-534410597 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7 01t Porin: 460 == CBrilliorunZont77ectmoesd8 018 Porin: 460 == CBrilliorunZont77ectmoesd8 01temratc! 0 pseudopotmeninalis not77 1520Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon8835702) - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre844066430 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre880514E4 - error( bfore)= 838287 -603 ( -04 1342109E-1 08error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre89573694 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353 0179( 0.es:1697601935263 46.199eV)779 01V3001501V300150727859eV)0 0.8u )0 04551E+01 0.136 0.1366848E+01 ( 34.115eV)0 0)0 5020122418 36.4708721830 0.27914180874521 28.489588.56 0.43154026838 39 20482169V461 0.37713859790250 2806757150597 0.23213859780250 2806757150597 0.23213387437505 200668429035 0.3771289468E251 28.4595891569 0.37712640301308 36.6433960321 0.31412640301308 36.6433960321 0.31412332242410 280637558V461 0.377357 0764528 36.2971460321 0.3143057898900 20008787.56 0.4311033578900 2000812588 4 0.3771033578900 2000812588 4 0.37794302450349 28.258661.317 0.23293626050349 28.2584775058 0.97093626050349 28.2584775058 0.9709087148E257 34.04.7280275 0.37786500560349 28.053084035 0.37786500520349 28.053084035 0.37783728314528 20.0647850449 0.2328235934E349 28.064411.317 0.2328070497E349 28.013961V92 0.95877837229399 28.613181V92 0.95877837190257 34.613181V92 0.95877255647459 28.21301101 0.27942306279399 28.1185121569 0.37739766520349 28.132821.317 0.23235564911309 28.297688V461 0.37735564901309 28.297688V461 0.37735484220349 28. 93656.767 0.75031365100257 34.208807.767 0.75031365100257 34.208807.767 0.7502943018E257 34.2880V60581 0.903 5745160349 28.2532851569 0.377751432514 3 -6.2640451569 0.377751433614 3 -6.2640451569 0.377353662824 3 -6.9709620598 0.-32517512324 3 -6.-12408035 0.-7793088804303 -6.-235330597 0.-7793088824303 -6.-235330597 0.-7717928211309 28.-448791569 0.1286-871873523 28.6353 0189( 0.es:1697613010793 46.199eV)779 01V3087461V300150727859eV)0 0.8u )0 04551E+01 0.136 0.1366848E+01 ( 34.115eV)0 0)0 4680491308 36.69.921.317 0.23214327907505 2006879890597 0.2791413828E251 28.4874730597 0.2321399015E410 280487069V461 0.37713640172410 280673117.56 0.43153449491308 36.6685981569 0.37732910972410 280652133035 0.37712831001308 36.6439150597 0.2321244565E46 22033386701 0.27912335037505 2006375660321 0.3143080647900 200974060321 0.31430708530250 280297142.767 0.7501065890E465 20029700588 4 0.3771050628900 200085891569 0.37793586750349 28.2584660321 0.31493565327257 34.05.461.317 0.23289499702932 11.2453550449 0.23286982340257 34.235669V461 0.37785892534528 20.0373730597 0.2328578317E729 28.2393430661 0.37784755662954 22.6370630661 0.37783717602) 064781.317 0.23280856802) 06400101 0.2798028789E469 2.6178 2.56 0.4317946347E349 28.013623.613 0.10879130430257 34.01.533035 0.37740932479399 28.1181381569 0.37738300820349 28.13241101 0.27937789110654 22.177283.613 0.1081V329520349 28. 9388601 0.27936277511309 28.2978721830 0.27935513559399 28.2976650449 0.23231797500257 34.20865301 0.27931741660257 34.2833650597 0.23212486000257 34.2393981569 0.377973275474 3 -6. 236430661 0.377471767024 3 -6. 132850449 0.23231744644303 -6.3778370598 0.-32569148224 3 -6.-125491569 0.-7773841420303 -6.-230091569 0.-7712596302) -354290597 0.-0715497111309 28.-44217.613 0.1286-871873523 28.6353 0199( 0.es:1697613106324 46.199eV)779 013.087461V300150727859eV)0 0.8u )0 04551E+01545V)0 0.1366848E+01 ( 34.115eV)0 0)0 4680491308 36.69.921.317 0.2321432791E251 28.4879891569 0.37714138274521 28.4894720598 0.2793399015E410 280487069V461 0.37713640172410 280673117.56 0.43153449491308 36.6685981569 0.37732910972410 280652133035 0.37712831001308 36.6439150597 0.2321244565E46 22033386701 0.27912335037505 2006375660321 0.3143080647900 200974060321 0.31430708530250 280297142.767 0.7501065890E465 20029700588 4 0.37710506217721 28.0875891569 0.37793586762954 22.6504660321 0.31493565327257 34.05.461.317 0.23289499702932 11.2453550449 0.23286982340257 34.235669V461 0.3778589268E257 34.0373730597 0.2328578317E729 28.2393430661 0.37784755640257 34.2350630661 0.37783717470257 34.064781.317 0.2328085684E349 28.06400101 0.2798028789E469 2.6178 2.56 0.4317946347E349 28.013623.613 0.10879130429399 28.613533035 0.3774093249E469 2.1181381569 0.37738300734528 20.10841101 0.27937789070257 34.177283.613 0.1081V329559399 28.29788601 0.27936277501309 28.2978721830 0.27935513642729 2.2976650449 0.23231797490257 34.20865301 0.27931741660257 34.2833650597 0.23212485990257 34.2393981569 0.377973271914 3 -6.2646430661 0.377471773124 3 -6. 132850449 0.23231744004303 -6.3778370598 0.-32569143224 3 -6.-125491569 0.-7773842084303 -6.-230091569 0.-771259627E349 28.-344290597 0.-0715497102932 11.-43217.613 0.1286-871873523 28.6353 0209( 0.es:1697613191855 46.199eV)774 0636087461V300150727859eV)0 0.8u )0 04551E+01545V)0 0.1366848E+01 ( 34.115eV)0 0)0 50201178 1 28.4798721830 0.2791418088E251 28.487588.56 0.4315402682E251 28.487169V461 0.37713859790250 2806757150597 0.23213859780250 2806757150597 0.23213387442410 280669429035 0.3771289468E251 28.4595891569 0.37712640301308 36.6433960321 0.31412640301308 36.6433960321 0.31412332242410 280637558V461 0.377357 0764528 36.2971460321 0.3143057896900 20008787.56 0.43110335717721 28.08712588 4 0.3771033578900 2000812588 4 0.37794302692932 11.258661.317 0.23293626101309 28.0584775058 0.97093626041309 28.0584775058 0.97090871292932 11.24.7280275 0.37786500554528 20.044084035 0.37786500534528 20.044084035 0.37783728302) 0647850449 0.23282359370257 34.064411.317 0.23280704960654 22.213961V92 0.95877837229399 28.613181V92 0.95877837217257 34.013181V92 0.95877255647459 28.21301101 0.27942306282) 1185121569 0.37739766502) 132821.317 0.23235564890257 34.297688V461 0.37735564890257 34.297688V461 0.37735484230257 34.297656.767 0.75031365120257 34.208807.767 0.75031365120257 34.208807.767 0.7502943018E257 34.2880V60581 0.903 5745160349 28.2532851569 0.377751430314 3 -6.2640451569 0.37775143004303 -6.3640451569 0.377353668824 3 -6.9709620598 0.-32517519224 3 -6.-12408035 0.-7793088644303 -6.-235330597 0.-7793088694303 -6.-235330597 0.-7717928211309 28.-448791569 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7 021emratc! 0 pseudopotmeninalis not77 1522emratc! 0 pseudopotmeninalis not77 152 78rillou i71524Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon9611802) - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre106442030 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre15228004 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre18868104 - er8or( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353 0219( 0.es:1697613277385 46.199eV)774 0.12943901V300150727859eV)0 0.8u )0 04551E+01545V)0 0.1366848E+01 ( 34.115eV)0 0)0 496758900 20401729035 0.3771403718E251 28.487197.56 0.4315403718E251 28.487197.56 0.4315397512E251 28.487029035 0.37713V0766E251 28.473301.317 0.23213229337505 2006599991569 0.37712873117721 28.35152588 4 0.37712813518 39 206438290597 0.2791235278E251 28.433614V461 0.3771235278E251 28.433614V461 0.37710607417721 28.08786588 4 0.3771020035E410 280077757.56 0.4311020034E410 280077757.56 0.4319862862E257 34.0688381569 0.3779774442E257 34.0685981569 0.3779774442E257 34.0685981569 0.37794038692932 11.2585891569 0.3779254514E257 34.05n183.613 0.10895670702932 11.24594588 4 0.37795670652932 11.24594588 4 0.3778337238E257 34.06468488 4 0.37782654314528 20.064494035 0.37779281747459 28.213574V461 0.37776621362954 22.0898V0035 0.37776621362954 22.0898V0035 0.37775543062954 22.089556.767 0.75042613110654 22.1185960321 0.31440859901309 28.118119V92 0.95834576411309 28.297394035 0.37733725070257 34.697177035 0.37733725020257 34.697177035 0.37732107310654 22.68.737.56 0.43127915920349 28.2705960321 0.31427915890257 34.2735960321 0.314- 408211309 28.25.2870661 0.377 0939411309 28.2279770661 0.377605628824 3 -6. 136490597 0.232605628024 3 -6. 136490597 0.-07582862224 3 -6.-1258601 0.-07582862424 3 -6.-1258601 0.-07 098233E349 28.-279890597 0.-071984727E349 28.-534410597 0.1286-871873523 28.6353 0229( 0.es:1697613362956 46.199eV)774 0.12943901V300150727859eV)0 0.8u )0 04551E+01545V)0 0.1366848E+01 ( 34.115eV)0 0)0 468818E251 28.4999421830 0.2791412108E251 28.487426.767 0.75014007307505 2006871160321 0.3143382265E410 280473614V461 0.37713521474521 28.4687V40275 0.377 2V33917721 28.45619 035 0.377 2921037505 200659162.767 0.75012889907505 20065957588 4 0.37712396216231 28.6307321569 0.37712014338 39 2062.6V3.613 0.1081840067900 2008730101 0.2791025005E410 280077894035 0.377 0245137721 28.0738791569 0.377 0016347505 200073256.767 0.75097635692932 11.2675290597 0.27997230034528 20.0684580661 0.37794942730257 34.05.83588 4 0.37794570962954 22.6507340275 0.37792344427257 34.05.1280275 0.37790925+70257 34.0447420598 0.27984077350257 34.0648791569 0.37783204770257 34.064641.317 0.23277934747459 28.21320701 0.27977622647459 28.21311101 0.27975652410257 34.00758601 0.2797478253E349 28.0893500321 0.31443680030257 34.11888601 0.2793923339E469 2.102673.094 0.10.33744159399 28.297112.094 0.10.32525252954 22. 87851V92 0.95831609100257 34.208601.317 0.23230464320654 22.68.2900321 0.31425950904528 20.2730621830 0.27923372060257 34.265362.767 0.75022920220349 28.265237.56 0.43154720430257 34.2530460581 0.903958804814 3 -6.264609V92 0.958575246124 3 -6. 135760597 0.-79269202324 3 -6.-777330597 0.-77670182024 3 -6.-12824.767 0.- 1113667E349 28.-34330035 0.3011111978E257 34.-53777.613 0.1286-871873523 28.6353 0239( 0.es:1697613448447 46.199eV)774 0.12943901V300150727859eV)0 0.8u )0 04551E+018V308746 0.1366848E+01 ( 34.115eV)0 0)0 4545374521 28.4905800321 0.3145403591E251 28.487194035 0.377 3945221308 36.675947V92 0.95853586242410 2806699V00321 0.314333253178 1 28.468262.767 0.7501302890E465 2006594550449 0.23212936447505 20065920101 0.27912676r30250 2806494960321 0.3141248276E251 28.4379690597 0.27911704280251 28.41.849035 0.3771052148900 200086370661 0.3773051615E410 2800086160321 0.31430201117721 28.07875988 4 0.37715460837721 28.073377.56 0.43199930090257 34.07e1V3.613 0.10897662327257 34.06857588 4 0.3779478738E257 34.0537V3.613 0.10893720034528 20.05.503.613 0.1088939178E257 34.04.325.613 0.10888963217257 34.0532090597 0.27985264427257 34.03520101 0.2798337384E349 28.06468488 4 0.37779747657459 28.213701.317 0.23277186717257 34.0135440275 0.3777520703E349 28.0894651569 0.3777503509E349 28.0894180661 0.37744619610654 22.12 1420598 0.27936133411309 28.297834035 0.37733382+59399 28.2970850449 0.23231818460257 34.28365 V461 0.23230126938 37 34.2081V8.56 0.431276r0390257 34.27553 035 0.37727447842954 22. 79429V461 0.37723206638 37 34.2653150597 0.23218536629399 28.65.034V461 0.3771807287E349 28.247949V533 0.1081337668E257 34.6386400598 0.279745353274 3 -6. 23028035 0.-77897512424 2 -6.-77234V461 0.-77732159824 3 -6.-129920598 0.-3213006864528 20.-345380371 0.-3222065+59399 28.-640050449 0.1286-871873523 28.635315249( 0.es:16976223080199 0.199eV)779 0545V)0 1V308746727859eV)0 0.8u )0 04551E+01545V)0 0.1366848E+01 ( 34.115eV)0 0)0 482056E521 28.414329.56 0.4315475335E410 2804071460321 0.31433677521308 36.675219035 0.37713542521308 36.667851V92 0.95813113329395 2006596830597 0.23213054929395 20065952 035 0.377 292980E465 2006591850449 0.2321268691E251 28.4495230597 0.23211er2347505 20042.633035 0.3771159736E251 28.417558V461 0.37735584307505 20008780101 0.2791040535E410 2800083150597 0.23210251937721 28.073897.56 0.43197703612932 11.268587.56 0.43197614960654 22.264563.613 0.431965+8327257 34.068261.317 0.23293757234528 20.05.513.613 0.10893633441309 28.0584791569 0.3779104764E257 34.053773.094 0.10.8846634E257 34.0530730597 0.23287522827257 34.0358160321 0.31485820401309 28.2353530661 0.37783711914528 20.0647791569 0.3777862647E349 28.0134V0035 0.3777656137E349 28.089834V461 0.3777604299E349 28.0896V3.613 0.10841756382) 118363.613 0.4313769619E469 2.10225 V461 0.23231303952954 22. 8751 V461 0.23230514770257 34.2833050449 0.23231443062954 22.68.2850449 0.23227795920349 28.2705640661 0.37727128490349 28.270312.094 0.10.24001240654 22.664531V92 0.95818580602) 65.056.767 0.75016509090257 34.244494035 0.3771355538E257 34.6386891569 0.37711388460257 34.23.0980371 0.-32297459524 3 -6.-778091569 0.-77540176024 3 -6.-12470035 0.3011679794E257 34.-495710661 0.-0719832747459 28.-53397.613 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7 02temratc! 0 pseudopotmeninalis not77 026emratc! 0 pseudopotmeninalis not77 02t Porin: 460 == CBrilliorunZont77ectmoesd8 028Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon1.31+02) - er8or( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre19292904 - er8or( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre-887V3430 - er8or( bfore)= 838287 -603 ( -04 1342109E-1 08error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre8467+02) - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera te)= : Lagrange Multiplier tol0 once too high: 65.82768118133247824 30u )0 0+Try us 0a smaller time 334pu )0 0+Gram-Schmidt be 0000E+02) Warnsi:thogionamiactio /pefo1n)= 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.635315259( 0.es:1697622393550 46.199eV)779 0512943901V308746727859eV)0 0.8u )0 04551E+01545V)0 0.1366848E+01 ( 34.115eV)0 0)0 4751637721 28.4071421830 0.2791435905E410 2803930730597 0.23213781390250 280675501.317 0.23213654980250 280675157.56 0.4311312630E465 200659719035 0.37713034770255 2006594V00321 0.31432974117721 28.35130588 4 0.3771276791E251 28.4497440275 0.37711959647505 20042.5440275 0.37711619521308 36.61.619035 0.37710523141308 36.0876350597 0.2321043296900 20008392.767 0.7501026025E410 280077922.767 0.7509889734E257 34.0689121569 0.3779873177E349 28.0688660581 0.90395895234528 20.06809588 4 0.3779433647E349 28.0576700275 0.37792251717257 34.0571030275 0.3779017825E257 34.053539V461 0.37788765592932 11.24.155.767 0. 3286999190257 34.638674V461 0.37785870462954 22.63736701 0.279831.399E349 28.02.638.56 0.4317898658E349 28.613494V461 0.3777660954E349 28.089847V92 0.95875878327257 34.0036490597 0.23241537190257 34.118303.613 0.43137590080257 34.150229035 0.37733185511309 28.297032.767 0.75031568400257 34.208592.767 0.75030844901309 28.20839301 0.27931387V34954 22.68.229V461 0.37724185240654 22.6645870661 0.37721342602) 65.8090597 0.27911112770257 34.2537750597 0.23219530090257 34.253314V461 0.37710858820349 28.223955.767 0. 32874826274 3 -6. 233810661 0.-07296119424 3 -6.-7780601 0.-07524027724 3 -6.-12426.767 0.30116528770257 34.-444990597 0.-0719557462954 22.-5331101 0.1286-871873523 28.635315269( 0.es:1697622479080 46.199eV)779 0.12943901V308746727859eV)0 0.8u )0 04551E+01545V)0 0.1366848E+01 ( 34.115eV)0 0)0 4778572410 2804012150597 0.23214465417505 200697363.613 0.43113984307505 2004870550449 0.2321388691E251 28.4717890449 0.23213255272410 280668072.767 0.75013021417721 28.3514350449 0.232129801178 1 28.351321.317 0.232129443578 1 28.3512240275 0.37711956691308 36.623536.767 0.75011774972410 28066404101 0.2791052847900 20087652.767 0.75010440338 39 202824100321 0.31430118011619 2000735350449 0.23210 02811619 2000734970661 0.37730033069401 28.07330101 0.2799765654E257 34.068574V461 0.37792729627257 34.057233.613 0.10889497717257 34.0533520598 0.27989183207257 34.0532680275 0.37786194240257 34.2359991569 0.3778662397E729 28.2395720 0.13485928412932 11.235384035 0.3778167624E349 28.06422 035 0.37779441447459 28.21361701 0.27977001914528 20.00895301 0.2797589697E349 28.08965301 0.27945125662954 22.1181350449 0.23237241520349 28.1321350449 0.23236539130257 34.2979430661 0.37733790630257 34.29719 035 0.37732387634954 22.68.813.613 0.10831.24390257 34.28468488 4 0.37725297460257 34.2658850449 0.23224168890257 34.26957588 4 0.37708e95860654 22. 5.468V461 0.37737203252954 22. 44681.317 0.23270238)404 3 -6. 13911.317 0.232547320124 3 -6. 13489.767 0.- 3118807E4 3 -6.-77879.767 0.- 485764924 3 -6.-12320035 0.3011572583E349 28.-44279035 0.30118735234528 20.-530990597 0.1286-871873523 28.635315279( 0.es:1697622564611 46.199eV)779 0.12943901V308746727859eV)0 0.8u )0 04551E+01545V)0 0.1366848E+01 ( 34.115eV)0 0)0 4894361410 280401529035 0.37714549347505 200498591.317 0.23214072557505 200487294035 0.377 4072557505 200487294035 0.377 3459680250 2806686260321 0.3143325086E521 28.468058V461 0.37732.24947505 200659171.317 0.23212914437505 2006591421569 0.37712087547505 20042.894035 0.377 2087547505 20042.894035 0.377 062012E251 28.0878991569 0.3771062012E251 28.0878991569 0.3771041175E410 2800083321569 0.37710131637721 28.0735700275 0.37797724301309 28.6625920275 0.37797724291309 28.6625920275 0.3778981299E349 28.0444400598 0.27988976020257 34.0532121569 0.37786776591309 28.638613.613 0.10886776581309 28.638613.613 0.10886117281309 28.6384350449 0.23285641512932 11.2353050449 0.23280116647459 28.213801.317 0.23280116630257 34.01.801.317 0.2327837889E469 2.617274V461 0.37776885027257 34.003921.317 0.23240351160349 28.177982.767 0.75038572040349 28.1774960321 0.31436298020257 34.697983.613 0.1081V436130257 34.297909035 0.37733903300257 34.297226035 0.37733903280257 34.697226035 0.37728490962954 22. 78753035 0.37728490962954 22. 78753035 0.37736130390257 34.2533890449 0.23213289452954 22. 386160321 0.314403594024 3 -6. 130V8.56 0.431403591624 3 -6. 130V8.56 0.- 468366924 3 -6.-1227588 4 0.- 468368124 3 -6.-1227588 4 0.- 14403802) -37922.767 0.-7717375311309 28.-447280275 0.1286-871873523 28.635315289( 0.es:1697622652142 46.199eV)779 01V3001501V308746727859eV)0 0.8u )0 04551E+01 0.136 0.1366848E+01 ( 34.115eV)0 0)0 468498E251 28.499968V461 0.3773432792E251 28.4879891569 0.37714138274521 28.4894730597 0.2321399015E410 280487069V461 0.37713640172410 280673117.56 0.43153449491308 36.6685981569 0.37732910972410 280652133035 0.37712831001308 36.6439150597 0.2321244565E46 22033386701 0.27912335037505 2006375660321 0.3143080647900 200974060321 0.31430708530250 280297142.767 0.7501065890E465 20029700588 4 0.37710506217721 28.0875891569 0.37793586750349 28.2584660321 0.31493565330349 28.258461.317 0.23289499702932 11.2453550449 0.23286982334528 20.037669V461 0.3778589268E257 34.0373730597 0.23285783162954 22.6373430661 0.37784755652954 22.6370630661 0.37783717450257 34.064781.317 0.23280856802) 06400101 0.2798028788E349 28.6138 2.56 0.43179463457459 28.213623.613 0.10879130417257 34.013533035 0.37740932479399 28.1181381569 0.37738300820349 28.13241101 0.27937789080257 34.150283.613 0.1081V329520349 28. 9388601 0.27936277501309 28.2978721830 0.2793551354E257 34.2976650449 0.23231797500257 34.20865301 0.27931741660257 34.2833650597 0.23212485990257 34.2393981569 0.377973275614 3 -6.2646430661 0.377471770314 3 -6.2132850449 0.23231744404303 -6.3778370598 0.-32569149524 3 -6.-125491569 0.-7773842044303 -6.-230091569 0.-7712596320349 28.-354290597 0.-0715497111309 28.-44217.613 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7 02temratc! 0 pseudopotmeninalis not77 1530emratc! 0 pseudopotmeninalis not77 1531emratc! 0 pseudopotmeninalis not77 1532Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon8731682) - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre833624E4 - error( bfore)= 838287 -603 ( -04 1342109E-1 08error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre8349802) - error( bfore)= 838287 -603 ( -04 12131637-1 08error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre18400104 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera te)= : Lagrange Multiplier tol0 once too high: 62740754025546634043009u )0 0+Try us 0a smaller time 334pu )0 0+Gram-Schmidt be 0000E+02) Warnsi:thogionamiactio /pefo1n)= 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.635315299( 0.es:1697622735672 46.199eV)779 01V3087461V308746727859eV)0 0.8u )0 04551E+01 0.136 0.1366848E+01 ( 34.115eV)0 0)0 4370501308 36.69e1841569 0.377142 - 74521 28.4897550597 0.23214001574521 28.489101.317 0.23213792711619 200373532.317 0.23213792691619 200373532.317 0.23213586321308 36.667971.317 0.23212894307505 200659587.56 0.4311274296900 20643673.094 0.10.1274296900 20643673.094 0.10.1258927900 20643257.56 0.4311087598900 2009.59 035 0.37710782417505 20009.3470661 0.37730778997505 20009.3370661 0.37730778997505 20009.3370661 0.3779021788E349 28.6425480275 0.37789453870257 34.0443420598 0.27989453860257 34.0443420598 0.27986545527257 34.035552.767 0.75086163362954 22.6374 2.56 0.43183673920349 28.064769V461 0.37783673920349 28.064769V461 0.37782665560349 28.064495.767 0. 328222154E349 28.064374V461 0.3778149359E349 28.02.173.094 0.10.8149359E349 28.02.173.094 0.10.80134247459 28.2138060321 0.31440611630257 34.118051V92 0.95838878e34528 20.108582.767 0.75038878e34528 20.108582.767 0.7503818e354528 20.108394035 0.3773610874E257 34.297826035 0.37734150511309 28.29729301 0.27934150501309 28.29729301 0.27932548870257 34.283857.56 0.431928076174 3 -6. 2352 035 0.377662854624 3 -6. 138841569 0.377662853724 3 -6. 138841569 0.377424865914 3 -6.213156.767 0.30179053574303 -6.-231510661 0.-0710371990257 34.-238220661 0.-0710371990257 34.-238220661 0.-0713136859399 28.-3957588 4 0.1286-871873523 28.635315309( 0.es:1697622821203 46.199eV)779 013.087461V308746727859eV)0 0.8u )0 04551E+01545V)0 0.1366848E+01 ( 34.115eV)0 0)0 4370501308 36.69e1841569 0.377142 - 6900 206897550597 0.23214001574521 28.489101.317 0.23213792711619 200373532.317 0.23213792691619 200373532.317 0.23213586321308 36.667971.317 0.23212894307505 200659587.56 0.4311274296900 20643673.094 0.10.1274296900 20643673.094 0.10.1258928E00 20643257.56 0.4311087598900 2009.59 035 0.37710782417505 20009.3470661 0.37730778997505 20009.3370661 0.37730778997505 20009.3370661 0.3779021789E349 28.0445480275 0.3778945388E257 34.04.3420598 0.27989453870257 34.0443420598 0.27986545527257 34.035552.767 0.7508616337E729 28.2394 2.56 0.43183673950257 34.064769V461 0.37783673920349 28.064769V461 0.3778266558E257 34.064495.767 0. 3282221502) 064374V461 0.3778149359E349 28.02.173.094 0.10.8149358E349 28.02.173.094 0.10.80134257459 28.2138060321 0.31440611640349 28.118051V92 0.95838878e20349 28.132582.767 0.75038878e10349 28.132582.767 0.7503818e360349 28.177394035 0.37736108730257 34.297826035 0.37734150520349 28. 9329301 0.27934150511309 28.29729301 0.27932548870257 34.283857.56 0.431928075474 3 -6. 2352 035 0.377662855324 3 -6. 138841569 0.377662854424 3 -6. 138841569 0.377424865014 3 -6.213156.767 0.30179053544303 -6.-231510661 0.-0710371990257 34.-238220661 0.-0710372+02) -238220661 0.-0713136859399 28.-3957588 4 0.1286-871873523 28.635315319( 0.es:1697622906734 46.199eV)779 0636087461V308746727859eV)0 0.8u )0 04551E+01545V)0 0.1366848E+01 ( 34.115eV)0 0)0 468498E251 28.499968V461 0.37734680491308 36.69.921.317 0.23214138274521 28.4894730597 0.2321399015E410 280487069V461 0.37713640172410 280673117.56 0.43153449491308 36.6685981569 0.37732910972410 280652133035 0.37712831001308 36.6439150597 0.2321244565E46 22033386701 0.27912335037505 2006375660321 0.3143080647900 200974060321 0.31430708530250 280297142.767 0.7501065890E465 20029700588 4 0.37710506217721 28.0875891569 0.37793586750349 28.2584660321 0.31493565327257 34.05.461.317 0.2328949969E349 28.0443550449 0.23286982340257 34.235669V461 0.3778589268E257 34.0373730597 0.23285783152954 22.6373430661 0.37784755652954 22.6370630661 0.37783717460349 28.064781.317 0.23280856802) 06400101 0.2798028788E349 28.6138 2.56 0.43179463460654 22.213623.613 0.10879130417257 34.013533035 0.37740932482) 1181381569 0.37738300802) 13241101 0.27937789080257 34.150283.613 0.1081V32954E257 34.29788601 0.27936277490349 28.2978721830 0.27935513559399 28.2976650449 0.23231797500257 34.20865301 0.27931741660257 34.2833650597 0.23212485989007 34.2393981569 0.377973276014 3 -6.2646430661 0.377471771024 3 -6. 132850449 0.23231744304303 -6.3778370598 0.-32569149124 3 -6.-125491569 0.-7773842094303 -6.-230091569 0.-7712596320349 28.-354290597 0.-0715497111309 28.-44217.613 0.1286-871873523 28.635315329( 0.es:1697622992264 46.199eV)779 0.12943901V308746727859eV)0 0.8u )0 04551E+01545V)0 0.1366848E+01 ( 34.115eV)0 0)0 4858707721 28.414433035 0.3771454935E410 280393591.317 0.2321407256900 20689294035 0.377 4072557505 200487294035 0.377 3459680250 2806686260321 0.3143325086E521 28.468058V461 0.37732.24947505 200659171.317 0.23212914437505 2006591421569 0.37712087547505 20042.894035 0.377 2087537505 20042.894035 0.377 062012E251 28.0878991569 0.3771062012E251 28.0878991569 0.3771041175E410 2800083321569 0.37710131637721 28.0735700275 0.37797724291309 28.6625920275 0.37797724291309 28.6625920275 0.3778981299E349 28.0444400598 0.27988976007257 34.0532121569 0.37786776591309 28.638613.613 0.10886776581309 28.638613.613 0.10886117281309 28.6384350449 0.23285641512932 11.2353050449 0.23280116630257 34.01.801.317 0.23280116630257 34.01.801.317 0.2327837889E469 2.617274V461 0.37776885014528 20.008921.317 0.23240351170257 34.177982.767 0.75038572034528 20.1084960321 0.31436298020257 34.697983.613 0.1081V436130257 34.297909035 0.37733903290349 28.297226035 0.37733903290349 28.297226035 0.37728490962954 22. 78753035 0.37728490962954 22. 78753035 0.37736130390257 34.2533890449 0.23213289460257 34.23.6160321 0.314403593124 3 -6. 130V8.56 0.431403592724 3 -6. 130V8.56 0.- 468367524 3 -6.-1227588 4 0.- 468367724 3 -6.-1227588 4 0.- 14403811309 28.-37922.767 0.-7717375311309 28.-447280275 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7 03 78rillou i71534 78rillou i7153temratc! 0 pseudopotmeninalis not77 036Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon10116804 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre10483804 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre-9398904 - er8or( bfore)= 838287 -603 ( -04 1342109E-1 08error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre194182030 - er8or( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.6353 0339( 0.es:1697637077795 46.199eV)779 0.12943901V308746727859eV)0 0.8u )0 04551E+01545V)0 0.1366848E+01 ( 34.115eV)0 0)0 5440647505 2004230160321 0.31434778561410 2804012150597 0.23213984307505 2004870550449 0.2321388691E251 28.4717890449 0.23213255221308 36.667072.767 0.750130215178 1 28.3514350449 0.23212980107505 200659321.317 0.23212944372410 2806522240275 0.37711956691308 36.623536.767 0.75011774972410 28066404101 0.2791052847900 20087652.767 0.75010440338 39 202824100321 0.31430118217721 28.073533035 0.37710 02811619 2000734970661 0.37730033069401 28.07330101 0.2799765653E257 34.068574V461 0.37792729550349 28.258233.613 0.1088949735E257 34.0533520598 0.27989183620257 34.0532680275 0.37786194334528 20.0379991569 0.37786624007257 34.0395720 0.13485928412932 11.235384035 0.37781676260349 28.06422 035 0.37779441460654 22.21361701 0.27977001914528 20.00895301 0.2797589694E349 28.08965301 0.27945125679399 28.1181350449 0.23237241502) 1321350449 0.23236539130257 34.2979430661 0.37733790620257 34.69719 035 0.3773238754E257 34.28.813.613 0.10831.24411309 28.28468488 4 0.37725297460257 34.2658850449 0.23224168V34954 22.66957588 4 0.37708e95870257 34.253468V461 0.37737203260349 28.253681.317 0.2327023845E4 3 -6. 13911.317 0.2325473272E4 3 -6. 13489.767 0.- 311880024 3 -6.-77879.767 0.- 485762924 3 -6.-12320035 0.30115725811309 28.-44279035 0.30118735220349 28.-530990597 0.1286-871873523 28.635315349( 0.es:1697637163326 46.199eV)774 0.12943901V308746727859eV)0 0.8u )0 04551E+018V308746 0.1366848E+01 ( 34.115eV)0 0)0 4751647505 2004071421830 0.2791435905E410 2803930730597 0.23213781380250 280675501.317 0.23213654980250 280675157.56 0.4311312630E465 200659719035 0.37713034770255 2006594V00321 0.31432974117721 28.35130588 4 0.3771276791E251 28.4497440275 0.37711959647505 20042.5440275 0.37711619521308 36.61.619035 0.3771052315E410 2800086350597 0.2321043296900 20008392.767 0.75010260247505 200073922.767 0.7509889733E257 34.0689121569 0.37798731760654 22.2648660581 0.90395895227257 34.06809588 4 0.3779433648E257 34.0536700275 0.37792251717257 34.0571030275 0.3779017825E257 34.053539V461 0.37788765592932 11.24.155.767 0. 3286999190257 34.638674V461 0.37785870462954 22.63736701 0.279831.4007257 34.02.638.56 0.4317898658E349 28.613494V461 0.3777660954E349 28.089847V92 0.95875878327257 34.0036490597 0.23241537190257 34.118303.613 0.4313759009E469 2.102229035 0.37733185520257 34.697032.767 0.75031568400257 34.208592.767 0.75030844901309 28.20839301 0.27931387V20654 22.68.229V461 0.37724185240654 22.6645870661 0.37721342602) 65.8090597 0.27911112782) 65.7750597 0.23219530090257 34.253314V461 0.37710858820349 28.223955.767 0. 32874827174 3 -6. 233810661 0.-07296119524 3 -6.-7780601 0.-07524027324 3 -6.-12426.767 0.30116528770257 34.-444990597 0.-0719557462954 22.-5331101 0.1286-871873523 28.635315359( 0.es:1697643011898 46.199eV)774 0545V)0 13.08746727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 475335E410 2804071460321 0.3143431.117721 28.381965.317 0.23213677537505 200475219035 0.37713542537505 200467851V92 0.95813113337505 2006596830597 0.23213054929395 20065952 035 0.377 2929717721 28.3511850449 0.23212686901308 36.6435230597 0.23211er2347505 20042.633035 0.3771159736E251 28.417558V461 0.37735584307505 20008780101 0.2791040535E410 2800083150597 0.23210251937721 28.073897.56 0.43197703601309 28.662587.56 0.4319761497E349 28.068563.613 0.431965+8327257 34.068261.317 0.23293757234528 20.05.513.613 0.10893633441309 28.0584791569 0.3779104765E257 34.053773.094 0.10.88466354528 20.0440730597 0.23287522840257 34.2358160321 0.31485820390257 34.6383530661 0.37783711914528 20.0647791569 0.37778626460654 22.2134V0035 0.3777656137E349 28.089834V461 0.3777604299E349 28.0896V3.613 0.10841756362954 22.118363.613 0.43137696202) 13225 V461 0.2323130394E257 34.28.51 V461 0.2323051478E257 34.2883050449 0.23231443062954 22.68.2850449 0.23227795920349 28.2705640661 0.37727128500257 34.270312.094 0.10.24001234954 22.669531V92 0.95818580602) 65.056.767 0.75016509100257 34.244494035 0.37713555360257 34.23.6891569 0.37711388470257 34.23.0980371 0.-32297460124 3 -6.-778091569 0.-77540175724 3 -6.-12470035 0.3011679794E257 34.-495710661 0.-0719832747459 28.-53397.613 0.1286-871873523 28.635315369( 0.es:1697643108429 46.199eV)774 05129439013.08746727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 5011137721 28.479878V461 0.377348581178 1 28.479431.317 0.23213781380250 280675501.317 0.23213654980250 280675157.56 0.43113126217721 28.351719035 0.37713034770255 2006594V00321 0.31432974117721 28.35130588 4 0.3771276791E251 28.4497440275 0.37711959647505 20042.5440275 0.37711619521308 36.61.619035 0.37710523141308 36.0876350597 0.2321043296900 20008392.767 0.7501026025E410 280077922.767 0.7509889734E257 34.0689121569 0.37798731760654 22.2648660581 0.90395895260654 22.26409588 4 0.3779433648E257 34.0536700275 0.37792251701309 28.0581030275 0.3779017825E257 34.053539V461 0.37788765617257 34.053155.767 0. 3286999207257 34.039674V461 0.37785870452954 22.63736701 0.279831.4007257 34.02.638.56 0.4317898657E349 28.013494V461 0.3777660954E349 28.089847V92 0.95875878327257 34.0036490597 0.23241537179399 28.118303.613 0.43137590102) 132229035 0.37733185520257 34.697032.767 0.7503156838E257 34.288592.767 0.75030844920654 22.68.39301 0.27931387V20654 22.68.229V461 0.37724185259399 28.2645870661 0.37721342602) 65.8090597 0.27911112760654 22. 5.7750597 0.23219530090257 34.253314V461 0.37710858802) 623955.767 0. 32874828374 3 -6. 233810661 0.-07296120224 3 -6.-7780601 0.-07524027124 3 -6.-12426.767 0.30116528770257 34.-444990597 0.-0719557462954 22.-5331101 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7 03t Porin: 460 == CBrilliorunZont77ectmoesd8 038 Porin: 460 == CBrilliorunZont77ectmoesd8 03temratc! 0 pseudopotmeninalis not77 1540Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon184653430 - er8or( bfore)= 838287 -603 ( -04 1342109E-1 08error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre190018E) - er8or( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre8387702) - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre8744982) - error( bfore)= 838287 -603 ( -04 1342109E-1 08error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.635315379( 0.es:1697643193959 46.199eV)774 0.129439013.08746727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 4err407721 28.4148160321 0.31434965172410 280401723.613 0.43113984217721 28.3810550449 0.2321388691E251 28.4717890449 0.23213255272410 280668072.767 0.75013021470255 2006594350449 0.232129801178 1 28.351321.317 0.232129443678 1 28.3512240275 0.37711956691308 36.623536.767 0.75011774972410 28066404101 0.2791052847900 20087652.767 0.75010440338 39 202824100321 0.31430118011619 2000735350449 0.23210 02811619 2000734970661 0.37730033069401 28.07330101 0.27997656552954 22.668574V461 0.37792729627257 34.057233.613 0.10889497720257 34.0533520598 0.27989183217257 34.0532680275 0.3778619427E729 28.2399991569 0.3778662397E729 28.2395720 0.13485928412932 11.235384035 0.3778167624E349 28.06422 035 0.37779441430257 34.01.61701 0.27977001914528 20.00895301 0.2797589694E349 28.08965301 0.27945125640349 28.1181350449 0.23237241502) 1321350449 0.2323653914E257 34.2979430661 0.37733790611309 28.29719 035 0.37732387611309 28.284813.613 0.10831.24411309 28.28468488 4 0.37725297460257 34.2658850449 0.23224168V00257 34.26557588 4 0.37708e95860654 22. 5.468V461 0.37737203252954 22. 44681.317 0.2327023815E4 3 -6. 13911.317 0.232547323124 3 -6. 13489.767 0.- 3118817E4 3 -6.-77879.767 0.- 485764024 3 -6.-12320035 0.3011572583E349 28.-44279035 0.30118735234528 20.-530990597 0.1286-871873523 28.635315389( 0.es:1697643279490 46.199eV)779 0.129439013.08746727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 5081591308 36.4170391569 0.37714858680250 280414433035 0.3771407256900 20689294035 0.377 407256900 20689294035 0.377 3459680250 2806686260321 0.3143325086E521 28.468058V461 0.37732.24947505 200659171.317 0.23212914437505 2006591421569 0.37712087547505 20042.894035 0.377 2087537505 20042.894035 0.377 062012E251 28.0878991569 0.3771062012E251 28.0878991569 0.3771041175E410 2800083321569 0.37710131637721 28.0735700275 0.37797724301309 28.6625920275 0.37797724291309 28.6625920275 0.37789812970257 34.0444400598 0.2798897604E257 34.0532121569 0.37786776581309 28.638613.613 0.10886776561309 28.638613.613 0.10886117234528 20.0374350449 0.2328564158E257 34.0373050449 0.2328011667E349 28.013801.317 0.23280116647459 28.213801.317 0.23278378V00257 34.617274V461 0.3777688503E349 28.089921.317 0.2324035109E469 2.102982.767 0.7503857214E257 34.1084960321 0.31436297962954 22. 97983.613 0.1081V436190349 28.297909035 0.37733903300257 34.297226035 0.37733903290349 28.297226035 0.37728490990349 28.270753035 0.37728490962954 22. 78753035 0.37736130400257 34.2443890449 0.23213289452954 22. 386160321 0.314403595324 3 -6. 130V8.56 0.431403593624 3 -6. 130V8.56 0.- 468364824 3 -6.-12274.56 0.- 468365824 3 -6.-12274.56 0.- 1440378E257 34.-39919035 0.30117375302) -447280275 0.1286-871873523 28.635315399( 0.es:1697643365021 46.199eV)779 01V30015013.08746727859eV)0 0.8u )0 04551E+01 0.136545V)0 6848E+01 ( 34.115eV)0 0)0 468498E251 28.499968V461 0.3773432791E251 28.4879891569 0.37714138274521 28.4894730597 0.2321399015E410 280487069V461 0.37713640172410 280673117.56 0.43153449491308 36.6685981569 0.37732910972410 280652133035 0.37712831001308 36.6439150597 0.2321244565E46 22033386701 0.27912335037505 2006375660321 0.3143080647900 200974060321 0.31430708530250 280297142.767 0.7501065890E465 20029700588 4 0.37710506217721 28.0875891569 0.37793586762954 22.6504660321 0.31493565330349 28.258461.317 0.23289499717257 34.0533550449 0.23286982340257 34.235669V461 0.3778589268E257 34.0373730597 0.23285783152954 22.6373430661 0.37784755640257 34.2350630661 0.37783717460349 28.064781.317 0.23280857130257 34.0640030661 0.3778028788E349 28.6138 2.56 0.43179463460654 22.213623.613 0.10879130417257 34.013533035 0.37740932482) 1181381569 0.3773830079E469 2.10241101 0.27937789070257 34.177283.613 0.1081V32954E257 34.29788601 0.27936277480257 34.6978721830 0.27935513562954 22. 976650449 0.23231797500257 34.20865301 0.27931741660257 34.2833650597 0.23212485990257 34.2393981569 0.377973275014 3 -6.2646430661 0.377471771914 3 -6.2132850449 0.2323174415E4 3 -6. 778370598 0.-325691484E4 3 -6.-125491569 0.-77738421324 3 -6.-230091569 0.-7712596320349 28.-354290597 0.-0715497111309 28.-44217.613 0.1286-871873523 28.635315409( 0.es:1697643450551 46.199eV)779 01V30874613.08746727859eV)0 0.8u )0 04551E+01 0.136545V)0 6848E+01 ( 34.115eV)0 0)0 546056E521 28.423071.317 0.23214370517505 2006971841569 0.37714001574521 28.489101.317 0.23213792691619 200373532.317 0.23213792691619 200373532.317 0.23213586321308 36.667971.317 0.23212894307505 200659587.56 0.4311274296900 20643673.094 0.10.1274296900 20643673.094 0.10.1258927900 20643257.56 0.4311087598900 2009.59 035 0.37710782417505 20009.3470661 0.37730778997505 20009.3370661 0.37730778997505 20009.3370661 0.3779021788E349 28.6425480275 0.37789453870257 34.0443420598 0.27989453870257 34.0443420598 0.27986545527257 34.035552.767 0.75086163381309 28.6384 2.56 0.43183673914528 20.064769V461 0.37783673914528 20.064769V461 0.37782665560349 28.064495.767 0. 3282221514528 20.064374V461 0.3778149359E349 28.02.173.094 0.10.8149359E349 28.02.173.094 0.10.80134257459 28.2138060321 0.31440611654528 20.118051V92 0.95838878e20349 28.132582.767 0.75038878e10349 28.132582.767 0.7503818e360349 28.177394035 0.37736108720349 28. 93826035 0.37734150520349 28. 9329301 0.27934150511309 28.29729301 0.2793254888E257 34.288857.56 0.431928076274 3 -6. 2352 035 0.377662855324 3 -6. 138841569 0.377662854424 3 -6. 138841569 0.377424863914 3 -6.213156.767 0.301790535024 3 -6.-231510661 0.-0710371990257 34.-238220661 0.-0710372+02) -238220661 0.-0713136859399 28.-3957588 4 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7 041emratc! 0 pseudopotmeninalis not77 1542emratc! 0 pseudopotmeninalis not77 154 78rillou i71544Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon8373602) - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre83574624 - error( bfore)= 838287 -603 ( -04 1342109E-1 08error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre15399704 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre180318E) - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera te)= : Lagrange Multiplier tol0 once too high: 61.33855598420285324 0onamiactio0+Try us 0a smaller time 334pu )0 0+Gram-Schmidt be 0000E+02) Warnsi:thogionamiactio /pefo1n)= 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.635315419( 0.es:1697643536082 46.199eV)779 013.0874613.08746727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 4370521308 36.69e1841569 0.377142 - 6900 206897550597 0.23214001574521 28.489101.317 0.23213792691619 200373532.317 0.23213792691619 200373532.317 0.23213586337505 200467971.317 0.23212894307505 200659587.56 0.4311274296900 20643673.094 0.10.1274296900 20643673.094 0.10.1258928E00 20643257.56 0.4311087598900 2009.59 035 0.37710782417505 20009.3470661 0.37730778997505 20009.3370661 0.37730778997505 20009.3370661 0.3779021788E349 28.6425480275 0.37789453870257 34.0443420598 0.27989453870257 34.0443420598 0.27986545534528 20.037552.767 0.75086163381309 28.6384 2.56 0.43183673920349 28.064769V461 0.37783673914528 20.064769V461 0.37782665560349 28.064495.767 0. 328222149E349 28.02.374V461 0.37781493607257 34.02.173.094 0.10.81493607257 34.02.173.094 0.10.80134257459 28.2138060321 0.31440611630257 34.118051V92 0.95838878e34528 20.108582.767 0.75038878e34528 20.108582.767 0.7503818e354528 20.108394035 0.37736108730257 34.297826035 0.37734150520349 28. 9329301 0.27934150511309 28.29729301 0.2793254888E257 34.288857.56 0.431928076974 3 -6. 2352 035 0.377662854624 3 -6. 138841569 0.377662853724 3 -6. 138841569 0.377424864824 3 -6.213156.767 0.301790535324 3 -6.-231510661 0.-0710371990257 34.-238220661 0.-0710371990257 34.-238220661 0.-0713136859399 28.-3957588 4 0.1286-871873523 28.635315429( 0.es:1697643623613 46.199eV)779 06360874613.08746727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 4680491308 36.69.921.317 0.2321432791E251 28.4879891569 0.37714138274521 28.489472.317 0.2321399015E410 280487069V461 0.37713640172410 280673117.56 0.43153449491308 36.6685981569 0.37732910972410 280652133035 0.37712831001308 36.6439150597 0.2321244565E46 22033386701 0.27912335037505 2006375660321 0.3143080647900 200974060321 0.31430708530250 280297142.767 0.7501065890E465 20029700588 4 0.37710506217721 28.0875891569 0.37793586762954 22.6504660321 0.31493565327257 34.05.461.317 0.23289499702932 11.2453550449 0.23286982340257 34.235669V461 0.3778589268E257 34.0373730597 0.23285783162954 22.6373430661 0.37784755662954 22.6370630661 0.37783717450257 34.064781.317 0.23280856802) 06400101 0.2798028787E349 28.0138 2.56 0.43179463460654 22.213623.613 0.10879130420654 22.213533035 0.37740932479399 28.1181381569 0.37738300810349 28.13241101 0.27937789080257 34.150283.613 0.1081V329530257 34.29788601 0.27936277501309 28.2978721830 0.27935513562954 22. 976650449 0.23231797500257 34.20865301 0.27931741670257 34.2833650597 0.23212486007257 34.2393981569 0.377973274714 3 -6.2646430661 0.377471771314 3 -6.2132850449 0.2323174426E4 3 -6. 778370598 0.-325691489E4 3 -6.-125491569 0.-7773842094303 -6.-230091569 0.-7712596320349 28.-354290597 0.-0715497111309 28.-44217.613 0.1286-871873523 28.635315439( 0.es:1697643707143 46.199eV)779 0.129439013.08746727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 4858691308 36.414433035 0.3771454935E410 280393591.317 0.2321407256900 20689294035 0.377 4072557505 200487294035 0.377 3459680250 2806686260321 0.3143325086E521 28.468058V461 0.37732.24947505 200659171.317 0.23212914447505 2006591421569 0.37712087547505 20042.894035 0.377 2087547505 20042.894035 0.377 062012E251 28.0878991569 0.3771062012E251 28.0878991569 0.3771041175E410 2800083321569 0.37710131637721 28.0735700275 0.37797724301309 28.6625920275 0.37797724301309 28.6625920275 0.3778981299E349 28.0444400598 0.27988976020257 34.0532121569 0.37786776591309 28.638613.613 0.10886776591309 28.638613.613 0.10886117301309 28.6374350449 0.23285641527257 34.0353050449 0.23280116620654 22.213801.317 0.23280116620654 22.213801.317 0.2327837888E349 28.613274V461 0.37776885027257 34.003921.317 0.23240351154528 20.108982.767 0.75038572040349 28.1774960321 0.3143629804E257 34.297983.613 0.1081V436130257 34.297909035 0.37733903290349 28.297226035 0.37733903290349 28.297226035 0.37728490962954 22. 78753035 0.37728490962954 22. 78753035 0.37736130400257 34.2443890449 0.23213289452954 22. 386160321 0.314403593124 3 -6. 130V8.56 0.431403592724 3 -6. 130V8.56 0.- 468367424 3 -6.-1227588 4 0.- 468367624 3 -6.-1227588 4 0.- 14403802) -37922.767 0.-7717375311309 28.-447280275 0.1286-871873523 28.635315449( 0.es:1697643792674 46.199eV)779 0.129439013.08746727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 4err407721 28.4148160321 0.31434465421308 36.69e363.613 0.43113984217721 28.381053.613 0.4311388691E251 28.4717890449 0.23213255221308 36.667072.767 0.75013021537505 2006594350449 0.23212980107505 200659321.317 0.23212944357505 2006592240275 0.37711956691308 36.623536.767 0.75011774972410 28066404101 0.2791052847900 20087652.767 0.75010440338 39 202824100321 0.31430118011619 2000735350449 0.23210 02811619 2000734970661 0.37730033069401 28.07330101 0.2799765653E257 34.068574V461 0.37792729627257 34.057233.613 0.10889497702932 11.2453520598 0.27989183220257 34.0532680275 0.37786194252954 22.6379991569 0.3778662398E257 34.0375720 0.13485928401309 28.637384035 0.37781676230257 34.06422 035 0.37779441430257 34.01.61701 0.27977001901309 28.60895301 0.2797589694E349 28.08965301 0.27945125640349 28.1181350449 0.23237241502) 1321350449 0.2323653914E257 34.2979430661 0.37733790620257 34.69719 035 0.37732387611309 28.284813.613 0.10831.24411309 28.28468488 4 0.37725297460257 34.2658850449 0.23224168V00257 34.26557588 4 0.37708e95870257 34.253468V461 0.37737203252954 22. 44681.317 0.232702382314 3 -6.213911.317 0.232547321914 3 -6.213489.767 0.- 311881524 3 -6.-77879.767 0.- 485764324 3 -6.-12320035 0.3011572583E349 28.-44279035 0.30118735234528 20.-530990597 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7 04temratc! 0 pseudopotmeninalis not77 046emratc! 0 pseudopotmeninalis not77 04t Porin: 460 == CBrilliorunZont77ectmoesd8 048Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon104590E) - error( bfore)= 838287 -603 ( -04 1342109E-1 08error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre194061430 - er8or( bfore)= 838287 -603 ( -04 1342109E-1 08error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre186932030 - er8or( bfore)= 838287 -603 ( -04 1342109E-1 08error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre186913430 - er8or( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.635315459( 0.es:1697643878205 46.199eV)779 0.129439013.08746727859eV)0 0.8u )0 04551E+018V308746545V)0 6848E+01 ( 34.115eV)0 0)0 4858107721 28.414431.317 0.2321435905E410 2803930730597 0.23213781380250 280675501.317 0.23213654980250 280675157.56 0.4311312630E465 200659719035 0.37713034770255 2006594V00321 0.31432974180255 20065930588 4 0.3771276791E251 28.4497440275 0.37711959647505 20042.5440275 0.37711619521308 36.61.619035 0.37710523141308 36.0876350597 0.2321043296900 20008392.767 0.75010260247505 200073922.767 0.7509889733E257 34.0689121569 0.3779873177E349 28.0688660581 0.90395895227257 34.06809588 4 0.3779433648E257 34.0536700275 0.37792251717257 34.0571030275 0.37790178260257 34.044539V461 0.37788765602932 11.245155.767 0. 3286999207257 34.039674V461 0.37785870452954 22.63736701 0.279831.4007257 34.02.638.56 0.4317898658E349 28.613494V461 0.3777660954E349 28.089847V92 0.9587587833E349 28.0896490597 0.23241537182) 118303.613 0.43137590102) 132229035 0.37733185520257 34.697032.767 0.7503156838E257 34.288592.767 0.75030844920654 22.68.39301 0.27931387V30654 22.68.229V461 0.37724185260257 34.2655870661 0.37721342602) 65.8090597 0.27911112760654 22. 5.7750597 0.23219530102) 65.314V461 0.37710858811309 28.223955.767 0. 32874827974 3 -6. 233810661 0.-07296119924 3 -6.-7780601 0.-07524027124 3 -6.-12426.767 0.30116528770257 34.-444990597 0.-0719557462954 22.-5331101 0.1286-871873523 28.635315469( 0.es:169765.737777 46.199eV)779 0545V)0 63608746727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 5387637721 28.4178721830 0.27914535047505 20049.552.317 0.23213955537505 2004759750597 0.2321346656E521 28.4686450597 0.232131.1129395 200659897.56 0.4311311420E465 200659683.094 0.10.12957129395 200659261.317 0.23212589997505 200643259.317 0.23212543260345 2006431321569 0.37711561717258 36.61.461.317 0.2321063998900 2008895301 0.2791062098900 20088901.317 0.23210174011619 2000736850597 0.23210116969401 28.073532.767 0.75099902901309 28.6781851569 0.3779869533E257 34.068857.56 0.43194129427257 34.057614V461 0.3779362398E257 34.0594V701 0.27987899234528 20.037919035 0.37787258034528 20.0377440275 0.37785825527257 34.0353550449 0.23283413647257 34.02.6V8.56 0.43181312960349 28.064127V461 0.37776958227257 34.00394101 0.27975657762954 22.608588.56 0.4317482333E349 28.089361.317 0.23244960654528 20.12.2350597 0.23233431280257 34.697097.56 0.43133269190349 28.297053.613 0.43131584620654 22.68.59 035 0.37730421430257 34.68.278V461 0.37729653270257 34.283069V461 0.37725590340257 34.2659640661 0.37721130870257 34.253752.767 0.75020947802) 65.702.767 0.7501575109E469 2. 43283.094 0.10.1520178E469 2. 43137.56 0.43194194304303 -6.328563.613 0.- 473761024 2 -6.-771291569 0.-7775399574303 -6.-230520661 0.-0713266034528 20.-38610035 0.30122344602) -68082.767 0.1286-871873523 28.635315479( 0.es:169765.823308 46.199eV)774 05129439063608746727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 5372391308 36.417831.317 0.23214035907505 200487194035 0.377 3945247505 200475947.56 0.43113586247505 200467972.767 0.75013325321308 36.667260.767 0.7501302890E465 2006594550449 0.23212936447505 20065920101 0.27912676997505 2006434960321 0.31412482711619 20033796701 0.2791170428E00 206138 9035 0.3771052148900 200886370661 0.3773051616900 200086160321 0.31410201117721 28.073759.317 0.23210060837721 28.0733V701 0.27999930262954 22.67319301 0.27997662127257 34.06857588 4 0.3779478734E257 34.05.79301 0.2799372+034528 20.05.5030661 0.3778939178E469 2.24532 035 0.37788963217257 34.0532090597 0.27985264907257 34.03920101 0.27983373527257 34.02.68488 4 0.37779747630257 34.01.701.317 0.23277186617257 34.0130050449 0.2327520703E349 28.0894650597 0.2327523507E349 28.08941 V461 0.23244619602) 12.1421569 0.37736133381309 28.2978321569 0.37733382270257 34.2970850449 0.2323181854E257 34.28.65 V461 0.2323012694E257 34.28.1V8.56 0.43127690381309 28.27353588 4 0.3770744783E349 28.273469V461 0.37723206617257 34.2653150597 0.23218536591309 28.65.0440275 0.3771807288E469 2. 4391 V461 0.23213376660257 34.23.6400598 0.279745354274 3 -6. 230290597 0.-07897548624 2 -6.-772440275 0.-77732162824 3 -6.-129920661 0.-071300688E469 2.-395391569 0.-7722065062954 22.-680050449 0.1286-871873523 28.635315489( 0.es:169765.908838 46.199eV)774 0.129439063608746727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 54248178 1 28.4129730597 0.2321412108E00 20682426.767 0.2321400731E251 28.4871160321 0.3141382265E46 220377614V461 0.37713521470255 2006677940449 0.23212933980255 20065919 035 0.37732.21037505 200659160.767 0.7501288991E251 28.45.073.094 0.10.1239621E251 28.437732.094 0.10.12014337505 2004296V3.613 0.1081540068900 2008830101 0.27910250069401 28.073894035 0.377 0245137721 28.073879.317 0.23210016347505 200073256.767 0.75097635592932 11.2685681569 0.37797229860654 22.26845 V461 0.23294942727257 34.05783588 4 0.37794570950257 34.05.734V461 0.37792344427257 34.05712 V461 0.23290925062954 22.0537420598 0.27984077350257 34.064879.317 0.23283204767257 34.02.641.317 0.23277934730257 34.01.227.317 0.23277622640257 34.01.12101 0.27975652401309 28.608583.094 0.10.74782514528 20.008352.767 0.75043680014528 20.11788601 0.2793923339E469 2.102673.094 0.10.33744162954 22. 97184035 0.37732 25234528 20.288851V92 0.9583168V111309 28.284601.317 0.23230464320654 22.68.292.767 0.75025958V00257 34.273062.094 0.10.23372+60257 34.265360.767 0.75022920134954 22.669237.56 0.43114720420654 22. 430060581 0.903958803404 3 -6.264609035 0.3775712472E4 3 -6. 13576.767 0.301269203224 3 -6.-77733.613 0.- 670181824 3 -6.-128240275 0.-771213667E349 28.-39330035 0.3012121978E257 34.-5.777.613 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7 04temratc! 0 pseudopotmeninalis not77 1550emratc! 0 pseudopotmeninalis not77 1551emratc! 0 pseudopotmeninalis not77 1552Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon182253430 - er8or( bfore)= 838287 -603 ( -04 1342109E-1 08error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre90671024 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre83496624 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre88972124 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera te)= : Lagrange Multiplier tol0 once too high: 693523121878679772E4 0onamiactio0+Try us 0a smaller time 334pu )0 0+Gram-Schmidt be 0000E+02) Warnsi:thogionamiactio /pefo1n)= 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera te)= : Lagrange Multiplier tol0 once too high: 67355570942330761024 08 46.ctio0+Try us 0a smaller time 334pu )0 0+Gram-Schmidt be 0000E+02) Warnsi:thogionamiactio /pefo1n)= 830 3343282E+000 0257> 0 o+Tr 8940 itera te)= : Lagrange Multiplier tol0 once too high: 61.68725540596473804 08 46.ctio0+Try us 0a smaller time 334pu )0 0+Gram-Schmidt be 0000E+02) Warnsi:thogionamiactio /pefo1n)= 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.635315499( 0.es:169765.994369 46.199eV)774 0.129439063608746727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 4671680250 28069.924035 0.377 4037182) 5 200487197035 0.377 4037182) 5 200487197035 0.377 397512E251 28.381029035 0.37713707660345 200673301.317 0.2321322933E251 28.45.9991569 0.37712 7120E465 20065902 035 0.377 2813597505 200643868V461 0.37732352782) 5 200437614V461 0.37712352782) 5 200437614V461 0.37710607417721 28.0878650597 0.232102+035E410 280077757.56 0.431102+035E410 280077757.56 0.4319862883E257 34.0688381569 0.3779774443E257 34.0685981569 0.3779774442E257 34.0685981569 0.37794038662954 22.6505891569 0.3779254514E257 34.05.183.613 0.1089167065E257 34.0539450597 0.2329167063E257 34.0539450597 0.23283372447257 34.02.68488 4 0.37782654227257 34.02.494035 0.37771287720257 34.018574V461 0.3777662137E349 28.0898V0035 0.3777662134E349 28.0898V0035 0.3777554305E349 28.089556.767 0.75042613279399 28.1185960321 0.31440859720257 34.118119035 0.37734576402954 22. 97394035 0.37733725081309 28.297177035 0.37733725061309 28.297177035 0.37732107301309 28.68.737.56 0.43127915891309 28.2735960321 0.31427915891309 28.2735960321 0.3141.408217257 34. 5.2870661 0.37730939402954 22. 279770661 0.377605627824 3 -6. 136490597 0.232605625824 3 -6. 136490597 0.-075828846E4 3 -6.-125860597 0.-075828854E4 3 -6.-125860597 0.-0730982350257 34.-209880597 0.-073984728E257 34.-5.401.317 0.1286-871873523 28.635315509( 0.es:1697667079900 46.199eV)779 01V30015063608746727859eV)0 0.8u )0 04551E+01 0.136545V)0 6848E+01 ( 34.115eV)0 0)0 50201178 1 28.4078721830 0.27914575480250 28069.6621830 0.27914180870251 28.381588.56 0.43113859791619 2003737150597 0.23213859781619 2003737150597 0.23213387440255 2006674291569 0.37712 94691308 36.6595891569 0.3771264030E465 2006473961569 0.3771264030E465 2006473961569 0.37712332240255 200637558V461 0.3773599875E410 2800971460321 0.31430578987721 28.087787.56 0.43110335787721 28.08712 035 0.377 0335787721 28.08712 035 0.37794302514528 20.05.661.317 0.23293626062954 22.6504V701 0.27993626062954 22.6504V701 0.27990871447257 34.0447280275 0.2798850055E257 34.053084035 0.3778850051E257 34.053084035 0.37783728327257 34.0647850449 0.23282359350257 34.064411.317 0.23280804957459 28.213961.317 0.23277837200257 34.617181.317 0.23277837190257 34.617181.317 0.23277255630257 34.01.02101 0.27942306282) 1185121569 0.37739766502) 132821.317 0.23235564890349 28.297678V461 0.37735564890349 28.297678V461 0.37735485240654 22.697656.767 0.75032365120654 22.68.807.767 0.75032365100654 22.68.807.767 0.75029430190349 28.2810090597 0.27915745179399 28. 432850597 0.232751433174 3 -6. 230450597 0.232751432274 3 -6. 230450597 0.232353686404 3 -6.2319620661 0.-075175172E4 3 -6.-124080597 0.-0793088794303 -6.-23533.613 0.- 93088864303 -6.-23533.613 0.- 17128211309 28.-44879.317 0.1286-871873523 28.635315519( 0.es:1697667765430 46.199eV)779 01V30874663608746727859eV)0 0.8u )0 04551E+01 0.136545V)0 6848E+01 ( 34.115eV)0 0)0 4670491308 36.69.921.317 0.2321432791E251 28.4879891569 0.37714138274521 28.4894730597 0.2321399015E410 280487069V461 0.37713640172410 280673117.56 0.43153449491308 36.6685981569 0.37732910972410 280652133035 0.37712831001308 36.6439150597 0.2321244565E46 22033386701 0.27912335037505 2006375660321 0.3143080647900 200974060461 0.37735908530250 280297142.767 0.7501065890E465 20029700588 4 0.37710506217721 28.0875891569 0.37793586762954 22.6504660321 0.31493565327257 34.05.461.317 0.23289499702932 11.2453550449 0.23286982340257 34.235669V461 0.3778589268E257 34.0373730597 0.23285783152954 22.6373430661 0.37784755652954 22.6370630661 0.37783717460349 28.064781.317 0.23280856802) 06400101 0.2798028787E349 28.0138 2.56 0.43179463460654 22.213623.613 0.10879130400257 34.617533035 0.37740932490257 34.1181381569 0.37738300802) 13241101 0.27937789070257 34.177283.613 0.1081V329530257 34.29788601 0.27936277480257 34.6978721830 0.27935513550257 34.6976650449 0.23231797511309 28.28465301 0.27931741670257 34.2833650597 0.23212485990257 34.2393981569 0.377973275974 3 -6. 236430661 0.377471771024 3 -6. 132850449 0.2323174415E4 3 -6. 778370598 0.-325691484E4 3 -6.-125491569 0.-7773842094303 -6.-230091569 0.-7712596320349 28.-354290597 0.-0715497111309 28.-44217.613 0.1286-871873523 28.635315529( 0.es:1697667250961 46.199eV)779 013.0874663608746727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 4478997505 200397402.767 0.75014327907505 2004879891569 0.37714138217721 28.3814730597 0.2321399015E410 280487069V461 0.37713640172410 280673117.56 0.43153449491308 36.6685981569 0.37732910972410 280652133035 0.37712831001308 36.6439150597 0.2321244565E46 22033386701 0.27912335037505 2006375660321 0.3143080647900 200974060461 0.37735908530250 280297142.767 0.7501065890E465 20029700588 4 0.37710506217721 28.0875891569 0.37793586750257 34.05.4660321 0.31493565330349 28.258461.317 0.2328949969E349 28.0443550449 0.23286982334528 20.037669V461 0.37785892690257 34.6383730597 0.23285783152954 22.6373430661 0.37784755652954 22.6370630661 0.37783717450257 34.064781.317 0.23280856814528 20.06400101 0.2798028787E349 28.0138 2.56 0.43179463460654 22.213623.613 0.10879130417257 34.013533035 0.37740932479399 28.1181381569 0.37738300810349 28.13241101 0.27937789070257 34.177283.613 0.1081V329520349 28. 9388601 0.27936277490349 28.2978721830 0.27935513550257 34.6976650449 0.23231797500257 34.20865301 0.27931741670257 34.2833650597 0.23212486007257 34.2393981569 0.377973275374 3 -6. 236430661 0.377471770124 3 -6. 132850449 0.2323174425E4 3 -6. 778370598 0.-325691490E4 3 -6.-125491569 0.-7773842064303 -6.-230091569 0.-7712596320349 28.-354290597 0.-0715497111309 28.-44217.613 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7 05 78rillou i71554 78rillou i7155temratc! 0 pseudopotmeninalis not77 056Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon90910624 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre96093504 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre15654424 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre182372030 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.635315539( 0.es:1697667336492 46.199eV)779 06360874663608746727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 5536040255 2004212760597 0.279150201178 1 28.4078721830 0.27914180870251 28.381588.56 0.43113859791619 2003737150597 0.23213859781619 2003737150597 0.23213387437505 2004674291569 0.37712 94680255 200659088.56 0.4311264030E465 2006473961569 0.3771264030E465 2006473961569 0.37712332240255 200637558V461 0.3773599875E410 2800971460321 0.3143057897900 20087787.56 0.43110335787721 28.08712 035 0.377 0335777721 28.08712 035 0.37794302702932 11.25.661.317 0.23293626114528 20.05.4V701 0.27993626044528 20.05.4V701 0.2799087129E349 28.0447280275 0.27988500562954 22.053084035 0.37788500502954 22.053084035 0.37783728282) 0647850449 0.23282359402) 064411.317 0.23280804940257 34.01.961.317 0.23277837220257 34.018181.317 0.23277837220257 34.018181.317 0.23277255630257 34.01.02101 0.27942306279399 28.1185121569 0.37739766502) 132821.317 0.23235564902954 22. 97678V461 0.37735564890349 28.297678V461 0.37735485220349 28. 93656.767 0.75032365134528 20.288807.767 0.75032365100654 22.68.807.767 0.75029430200654 22.68.0090597 0.2791574518E469 2. 432850597 0.232751432174 3 -6. 230450597 0.232751428374 3 -6. 230450597 0.232353688374 3 -6. 319620661 0.-075175189E4 3 -6.-124080597 0.-0793088654303 -6.-23533.613 0.- 93088864303 -6.-23533.613 0.- 17128211309 28.-44879.317 0.1286-871873523 28.635315549( 0.es:1697667522021 46.199eV)779 0.129439063608746727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 53695878 1 28.412823035 0.37714037190255 200487197035 0.377 4037182) 5 200487197035 0.377 397512E251 28.381029035 0.37713707660345 200673301.317 0.2321322933E251 28.45.9991569 0.37712 71191308 36.65952 035 0.377 2813597505 200643868V461 0.37732352782) 5 200437614V461 0.37712352782) 5 200437614V461 0.37710607417721 28.0878650597 0.232102+035E410 280077757.56 0.431102+035E410 280077757.56 0.4319862883E257 34.0688381569 0.3779774443E257 34.0685981569 0.3779774442E257 34.0685981569 0.3779403867E349 28.0505891569 0.3779254514E257 34.05.183.613 0.10891670717257 34.0539450597 0.23291670647257 34.0539450597 0.2328337239E469 2.02.68488 4 0.37782654302) 064494035 0.37771287730257 34.01.574V461 0.3777662137E349 28.0898V0035 0.3777662136E349 28.0898V0035 0.37775543062954 22.608556.767 0.75042613090257 34.1185960321 0.31440859914528 20.117119035 0.37734576420349 28. 93394035 0.37733725070257 34.297177035 0.37733725070257 34.297177035 0.37732107320654 22.68.737.56 0.43127915V00257 34.2735960321 0.31427915V00257 34.2735960321 0.3141.408220654 22.65.2870661 0.37730939381309 28.2279770661 0.377605628524 3 -6. 136490597 0.232605627524 3 -6. 136490597 0.-075828822E4 3 -6.-125860597 0.-07582882824 3 -6.-125860597 0.-0730982320349 28.-209880597 0.-073984727E349 28.-5.401.317 0.1286-871873523 28.635315559( 0.es:1697667507553 46.199eV)779 0.129439063608746727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 4678180250 28069.9421830 0.2791412108E00 20682426.767 0.2321400731E251 28.4871160321 0.3141382265E46 220377614V461 0.3771352146E521 28.4687940449 0.23212933980255 20065919 035 0.37732.21047505 200659160.767 0.7501288991E251 28.45.07 035 0.3773239621E251 28.437732.094 0.10.12014337505 2004296V3.613 0.1081540068900 2008830101 0.27910250069401 28.073894035 0.377 0245137721 28.073879.317 0.23210016347505 200073256.767 0.75097635602932 11.2685681569 0.37797229842932 11.26845 V461 0.23294942727257 34.05783588 4 0.37794570950257 34.05.734V461 0.37792344430349 28.25812 V461 0.23290925062954 22.0537420598 0.27984077350257 34.064879.317 0.23283204767257 34.02.641.317 0.23277934730257 34.01.227.317 0.23277622640257 34.01.12101 0.27975652401309 28.608583.094 0.10.74782527257 34.003352.767 0.75043680014528 20.11788601 0.2793923339E469 2.102673.094 0.10.33744150257 34.697184035 0.37732 25234528 20.288851V92 0.9583168V100257 34.208601.317 0.23230464330257 34.68.292.767 0.75025958V11309 28.273062.094 0.10.23372+70257 34.265360.767 0.75022920134954 22.669237.56 0.43114720411309 28.2430060581 0.903958804174 3 -6. 23609035 0.377571246314 3 -6.213576.767 0.301269202724 3 -6.-77733.613 0.- 6701819E4 3 -6.-128240275 0.-771213667E349 28.-39330035 0.3012121978E257 34.-5.777.613 0.1286-871873523 28.635315569( 0.es:1697667593084 46.199eV)779 0.129439063608746727859eV)0 0.8u )0 04551E+018V308746545V)0 6848E+01 ( 34.115eV)0 0)0 4545370251 28.398582.767 0.7501403591E251 28.487194035 0.377 3945247505 200475947.56 0.43113586247505 200467972.767 0.75013325317505 200467260.767 0.7501302890E465 2006594550449 0.23212936447505 20065920101 0.2791267698E00 206434960321 0.31412482711619 20033796701 0.2791170428E00 206138 9035 0.3771052148900 200886370661 0.3773051616900 200086160321 0.31410201117721 28.073759.317 0.23210060837721 28.0733V701 0.27999930262954 22.67319301 0.2799766213E257 34.06857588 4 0.3779478734E257 34.05.79301 0.2799372+034528 20.05.5030661 0.3778939178E469 2.24532 035 0.37788963217257 34.0532090597 0.27985264907257 34.03920101 0.27983373527257 34.02.68488 4 0.37779747630257 34.01.701.317 0.23277186617257 34.01300501 0.2797520704E349 28.0894650597 0.2327523508E349 28.08941 V461 0.23244619614528 20.12.1421569 0.37736133381309 28.2978321569 0.37733382261309 28.2970850449 0.2323181854E257 34.28.65 V461 0.2323012694E257 34.28.1V8.56 0.43127690391309 28.27353588 4 0.3770744783E349 28.273469V461 0.37723206617257 34.2653150597 0.23218536581309 28.25.0440275 0.3771807288E469 2. 4391 V461 0.23213376670257 34.23.6400598 0.279745353404 3 -6.2640290597 0.-07897544324 2 -6.-772440275 0.-77732162824 3 -6.-129920661 0.-071300687E349 28.-395391569 0.-7722065062954 22.-680050449 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7 05t Porin: 460 == CBrilliorunZont77ectmoesd8 058 Porin: 460 == CBrilliorunZont77ectmoesd8 05temratc! 0 pseudopotmeninalis not77 1560Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon183008430 - er8or( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre192913430 - er8or( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre20484704 - er8or( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre179804E4 - er8or( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.635315579( 0.es:16976734526569= 199eV)779 0545V)0 .1294390727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 4487237505 20049241101 0.27914271670251 28.48783588 4 0.3771370145E46 2203772850449 0.23213395491308 36.6684510449 0.23213395491308 36.6684510449 0.23213071857505 2006595710449 0.23213071857505 2006595710449 0.23212851070251 28.447972.767 0.75012717637721 28.64360701 0.2791185538E00 20627233.613 0.10810853997505 20009.5350597 0.2321062086E521 28.088901.317 0.2321062086E521 28.088901.317 0.23210278947505 200073971.317 0.23210255069401 28.0739060581 0.90397072311309 28.2684150597 0.23297072301309 28.2684150597 0.2329375568E257 34.0595121569 0.37785598811309 28.637021.317 0.23285598801309 28.637021.317 0.23281884314528 20.064284035 0.37781752402) 0642 2.56 0.43176371502) 23178101 0.27975537592954 22.60855501 0.27975537582954 22.60855501 0.2797251136E349 28.197732.094 0.10.468818e4528 20.12.757.56 0.43136591811309 28.29.957.56 0.43133857740654 22.697213.613 0.10830881370257 34.2834030661 0.3772906363E349 28.273909035 0.3772906363E349 28.273909035 0.37723893617257 34.265502035 0.37723893617257 34.265502035 0.37717723141309 2. 43823035 0.37717723141309 2. 43823035 0.37715239241309 2. 43094035 0.377774537974 3 -6. 231090597 0.279172833974 3 -6. 314V00321 0.-77927432324 3 -6.-235240275 0.-77927432324 3 -6.-235240275 0.-7724313990257 34.-686160321 0.1286-871873523 28.635315589( 0.es:1697673538187 46.199eV)779 051294390.1294390727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 58008878 1 28.422997.56 0.43114606617255 200492747.56 0.4311423122E251 28.38172 035 0.377 3538317505 200467842.767 0.75013538317505 200467842.767 0.75012958347505 2006592621830 0.27912958347505 2006592621830 0.27912836537721 28.643930.767 0.7501280486E521 28.4438440275 0.377108e8747505 20042.678V461 0.37710667247505 200097027.56 0.4311050755E521 28.0885V3.613 0.1081550755E521 28.0885V3.613 0.10815324338 39 20282094035 0.377 0187369401 28.073721.317 0.23297083279399 28.268418.317 0.23297083279399 28.268418.317 0.23294550102932 11.25.5V3.613 0.10886623962954 22.6375720 0.13486623952954 22.6375720 0.13481789027257 34.02.256.767 0.75081455850257 34.0641650597 0.23276828162954 22.6089060581 0.9037468805E349 28.089324035 0.3777468805E349 28.089324035 0.37772725134528 20.191790.094 0.10.46396330257 34.12.62 035 0.37739109034528 20.1026421569 0.37731117000257 34.20846701 0.27930959480257 34.68242588 4 0.37709786011309 28.28410588 4 0.37709786011309 28.28410588 4 0.37704810920654 22.66275188 4 0.37704810920654 22.66275188 4 0.37717313134954 22.64199188 4 0.37715961261309 28.2473430661 0.37715961251309 28.2473430661 0.377752754424 3 -6. 230430661 0.377210731224 2 -6.+015570598 0.-32903232174 3 -6.-2345 V461 0.-32903232274 3 -6.-2345 V461 0.-3224031790257 34.-685391569 0.1286-871873523 28.635315599( 0.es:1697673623717 46.199eV)779 0.1294390.1294390727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 4911407721 28.4145760597 0.2791411385E251 28.3814060461 0.3773375757E46 220377437.56 0.4311375756E46 220377437.56 0.43113701337505 2004772850449 0.2321355941E251 28.45.537.56 0.4311281388E00 20643869V461 0.37712792317505 200443810V461 0.37712792307505 200443810V461 0.37712316260345 2006375150597 0.2321048408900 20088529035 0.37710283611619 200073983.613 0.108102+048900 20077757.56 0.431102+048900 20077757.56 0.43199438430349 28.2715591569 0.37797060340257 34.2684121569 0.37797060340257 34.2684121569 0.37794945762954 22.650836.767 0.75091094347257 34.044788.56 0.43191094317257 34.044788.56 0.43181666914528 20.064223035 0.37780779860654 22.213981.317 0.23278328120257 34.018260.767 0.7507378137E349 28.0890V701 0.2797378137E349 28.0890V701 0.27973345 6E349 28.1979591569 0.377452461e4528 20.12.25 V461 0.23241782040349 28.11.372.767 0.75031817711309 28.28465 V461 0.23231462280257 34.682561V461 0.23231462260257 34.682561V461 0.23226969920654 22.677339V461 0.23226029190349 28.271583.613 0.10826029190349 28.271583.613 0.108218e8870257 34.253959.317 0.23212612790257 34. 37432.317 0.23212612740257 34. 37432.317 0.232791934274 3 -6. 23155.767 0.- 316627424 3 -6.-778890597 0.-0783208174303 -6.-232640597 0.-0783208494303 -6.-232640597 0.-0723188120257 34.-65312.767 0.1286-871873523 28.635315609( 0.es:1697673709248 46.199eV)774 0.1294390.1294390727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 52513178 1 28.412501.317 0.23213933847505 2004759160321 0.31413933847505 2004759160321 0.31413933837505 2004759160321 0.31413460711619 2003686290321 0.31413460691619 2003686290321 0.31412819237721 28.643883.613 0.10812605717505 20044330101 0.27912605717505 20044330101 0.27912605717505 20044330101 0.27910620447505 200088902.767 0.75098478901309 28.2687981569 0.37798478860654 22.2687981569 0.37798478850654 22.2687981569 0.37796460711309 28.2682 9035 0.37796460701309 28.2682 81569 0.37796460690257 34.6682 81569 0.37796144579399 28.2681621830 0.27996144569399 28.2681621830 0.27996144559399 28.2681621830 0.27961941230257 34.0642V8.56 0.43180114740257 34.01.801.317 0.23280114740257 34.01.801.317 0.2327431777E349 28.089223035 0.3777431777E349 28.089223035 0.3777431776E349 28.089223035 0.37743096301309 28.11.727.56 0.43143096282) 118727.56 0.43132962120654 22.68.972.767 0.75032962120654 22.68.972.767 0.75032962110654 22.68.972.767 0.75027037990349 28.271357.767 0.75027037990349 28.271357.767 0.75027037990349 28.271357.767 0.75023555480257 34.663274V461 0.377912306774 3 -6. 23483.613 0.108912355874 3 -6. 23483.613 0.108912355174 3 -6. 23483.613 0.-77719972724 3 -6.-13959.317 0.-77719972924 3 -6.-13959.317 0.-77719973224 3 -6.-13959.317 0.-7721790040349 28.-539291569 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7 061emratc! 0 pseudopotmeninalis not77 1562emratc! 0 pseudopotmeninalis not77 156 78rillou i71564Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon92247624 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre96836924 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre87818324 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre95495324 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.635315619( 0.es:1697673794779 46.199eV)774 01V300150.1294390727859eV)0 0.8u )0 04551E+01 0.136545V)0 6848E+01 ( 34.115eV)0 0)0 536957E46 220412823035 0.37714037182) 5 200487197035 0.377 4037182) 5 200487197035 0.377 397511E251 28.487029035 0.37713707660345 200673301.317 0.23213229347505 2006599991569 0.37712 71191308 36.65952 035 0.377 2813597505 200643868V461 0.37732352782) 5 200437614V461 0.37712352782) 5 200437614V461 0.37710607417721 28.0878650597 0.232102+035E410 280077757.56 0.431102+035E410 280077757.56 0.4319862882E257 34.0688381569 0.37797744459399 28.2685981569 0.37797744449399 28.2685981569 0.37794038650257 34.05.5891569 0.37792545130349 28.258183.613 0.1089167068E469 2.2459450597 0.2329167067E469 2.2459450597 0.23283372414528 20.06468488 4 0.37782654230257 34.064494035 0.3777128778E349 28.613574V461 0.3777662136E349 28.0898V0035 0.3777662135E349 28.0898V0035 0.3777554307E349 28.089556.767 0.75042613301309 28.11.5960321 0.31440859714528 20.117119035 0.37734576411309 28.29.394035 0.37733725090349 28.297177035 0.37733725081309 28.297177035 0.37732107310654 22.68.737.56 0.43127915891309 28.2735960321 0.31427915891309 28.2735960321 0.3141.408217257 34. 5.2870661 0.37730939420654 22.6279770661 0.3776056282E4 3 -6. 136490597 0.2326056274E4 3 -6. 136490597 0.-075828823E4 3 -6.-125860597 0.-075828827E4 3 -6.-125860597 0.-0730982340349 28.-209880597 0.-0739847262954 22.-53401.317 0.1286-871873523 28.635315629( 0.es:1697673880309 46.199eV)774 01V308746.1294390727859eV)0 0.8u )0 04551E+01 0.136545V)0 6848E+01 ( 34.115eV)0 0)0 5081597505 200412039V461 0.232 4858691619 200414433035 0.37714549337505 200492591.317 0.2321407255E251 28.487294035 0.377 407255E251 28.487294035 0.377 3459670251 28.468623.094 0.10.12924947505 2006591710449 0.23212914437505 20045.1421569 0.37712087537505 200429894035 0.377 2087537505 200429894035 0.377 062012E251 28.0878991569 0.3771062012E251 28.0878991569 0.3771041175E521 28.088332.317 0.23210131637721 28.0735700275 0.37797724311309 28.2685920275 0.37797724291309 28.2685920275 0.3778981300E469 2.245442.767 0.7508897600E469 2.2452121569 0.37786776611309 28.6376131569 0.37786776601309 28.6376131569 0.3778611728E257 34.2374340275 0.37785641511309 28.63730501 0.27980116660257 34.01.801.317 0.23280116630257 34.01.801.317 0.23278778891309 28.018274V461 0.37776884007257 34.00.921.317 0.23240351182) 131982.767 0.75038572034528 20.1024960321 0.3143669804E309 28.29.983.613 0.1081V41614E309 28.29.909035 0.37733903281309 28.297226035 0.37733903281309 28.297226035 0.3772849098E257 34. 77753035 0.3772849096E257 34. 77753035 0.37716130400257 34.2473891569 0.377132 9470257 34.23.616.317 0.232403594124 3 -6. 130981569 0.377403592224 3 -6. 130981569 0.-0.4683615E4 3 -6.-18274V461 0.-0.4683650E4 3 -6.-18274V461 0.-0.14403792954 22.-3.9200321 0.-7717375301309 28.-447280275 0.1286-871873523 28.635315639( 0.es:1697673965840 46.199eV)774 013.08746.1294390727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 5081597505 200412039V461 0.232 4549347505 20049.591.317 0.2321407255E251 28.487294035 0.377 407255E251 28.487294035 0.377 3459682) 5 200468623.094 0.10.1325086E521 28.468058V461 0.37732924947505 2006591710449 0.23212914437505 20045.1421569 0.37712087547505 20042.894035 0.377 2087537505 200429894035 0.377 062012E251 28.0878991569 0.3771062012E251 28.0878991569 0.3771041175E521 28.088332.317 0.23210131637721 28.0735700275 0.37797724302932 11.2685920275 0.37797724302932 11.2685920275 0.3778981300E469 2.245442.767 0.75088976017257 34.0532121569 0.37786776601309 28.6376131569 0.37786776592954 22.6376131569 0.37786117301309 28.6374340275 0.37785641492954 22.63730501 0.27980116657459 28.213801.317 0.23280116640257 34.01.801.317 0.2327877888E349 28.613274V461 0.37776884027257 34.003921.317 0.2324035116E349 28.131982.767 0.7503857205E528 20.1024960321 0.31436698030257 34.297983.613 0.1081V416130257 34.297909035 0.37733903240654 22.697226035 0.37733903230654 22.697226035 0.37728491020654 22.677753035 0.37728491020654 22.677753035 0.37716130400257 34.2473891569 0.377132 9451309 28.23.616.317 0.232403595024 3 -6. 130981569 0.377403593974 3 -6. 130981569 0.-0.4683658E4 3 -6.-18274V461 0.-0.4683663E4 3 -6.-18274V461 0.-0.1440378E469 2.-39919035 0.-7717375291309 28.-447280275 0.1286-871873523 28.635315649( 0.es:1697688051371 46.199eV)779 06360874672708746727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 467166E521 28.49.924035 0.377 4037182) 5 200487197035 0.377 4037182) 5 200487197035 0.377 3975132) 5 200487029035 0.37713707660345 200673301.317 0.2321322933E251 28.45.9991569 0.37712 7120E465 20065902 035 0.377 2813597505 200643868V461 0.37732352782) 5 200437614V461 0.37712352782) 5 200437614V461 0.37710607417721 28.0878650597 0.232102+035E410 280077757.56 0.431102+035E410 280077757.56 0.4319862883E257 34.0688381569 0.3779774443E257 34.0685981569 0.3779774443E257 34.0685981569 0.3779403867E349 28.0505891569 0.37792545130349 28.258183.613 0.1089167065E257 34.0539450597 0.23291670647257 34.0539450597 0.23283372450257 34.06468488 4 0.37782654227257 34.02.494035 0.37771287720257 34.018574V461 0.3777662136E349 28.0898V0035 0.3777662135E349 28.0898V0035 0.37775543062954 22.608556.767 0.75042613279399 28.1185960321 0.31440859714528 20.117119035 0.37734576402954 22. 97394035 0.37733725070257 34.297177035 0.37733725061309 28.297177035 0.37732107301309 28.68.737.56 0.43127915V00257 34.2735960321 0.31427915V00257 34.2735960321 0.3141.408217257 34. 5.2870661 0.37730939402954 22. 279770661 0.377605626824 3 -6. 136490597 0.2326056259E4 3 -6. 136490597 0.-075828845E4 3 -6.-125860597 0.-075828849E4 3 -6.-125860597 0.-0730982350257 34.-209880597 0.-073984728E257 34.-5.401.317 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7 06temratc! 0 pseudopotmeninalis not77 066emratc! 0 pseudopotmeninalis not77 06t Porin: 460 == CBrilliorunZont77ectmoesd8 068Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon92234424 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre104183430 - error( bfore)= 838287 -603 ( -04 1342109E-1 08error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre97280504 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre188969430 - er8or( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.635315659( 0.es:1697688136901 46.199eV)779 07270874672708746727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 52513178 1 28.412501.317 0.23213933847505 2004759160321 0.31413933847505 2004759160321 0.31413933847505 2004759160321 0.31413460691619 2003686290321 0.31413460691619 2003686290321 0.3141281922E251 28.343883.613 0.10812605717505 20044330101 0.27912605717505 20044330101 0.27912605717505 20044330101 0.27910620447505 200088902.767 0.75098478879399 28.2687981569 0.37798478819399 28.2687981569 0.37798478819399 28.2687981569 0.37796460769399 28.2682 9035 0.37796460769399 28.2682 9035 0.37796460709399 28.2682 9035 0.37796144569399 28.2681621830 0.27996144569399 28.2681621830 0.27996144569399 28.2681621830 0.2796194114E257 34.0642V488 4 0.37780114860257 34.01.801.317 0.23280114740257 34.01.801.317 0.23274317782954 22.608223035 0.3777431777E349 28.089223035 0.3777431777E349 28.089223035 0.37743096290257 34.118727.56 0.43143096282) 118727.56 0.43132962130257 34.68.972.767 0.75032962120654 22.68.972.767 0.75032962120654 22.68.972.767 0.75027038011309 28.271357.767 0.75027038011309 28.271357.767 0.75027037990349 28.271357.767 0.75023555500257 34.263274V461 0.377912306574 3 -6. 23483.613 0.108912356374 3 -6. 23483.613 0.108912355874 3 -6. 23483.613 0.-77719969144 3 -6.-13959.317 0.-77719971644 3 -6.-13959.317 0.-77719971824 3 -6.-13959.317 0.-7721790030257 34.-539291569 0.1286-871873523 28.635315669( 0.es:1697688222431 46.199eV)779 0.129439072708746727859eV)0 0.8u )0 04551E+01545V)0 545V)0 6848E+01 ( 34.115eV)0 0)0 560222E251 28.4234560597 0.279149114178 1 28.4075760597 0.2791375756E46 220377437.56 0.4311375756E46 220377437.56 0.43113701347505 2004752850449 0.2321355940E465 200659537.56 0.43112813870251 28.447869V461 0.37712792317505 200443810V461 0.37712792307505 200443810V461 0.37712316260345 2006375150597 0.2321048408900 20088529035 0.37710283637721 28.073983.613 0.108102+048900 20077757.56 0.431102+048900 20077757.56 0.43199438330349 28.2715591569 0.37797060340257 34.2684121569 0.37797060330257 34.2684121569 0.3779494568E257 34.059836.767 0.75091094317257 34.044788.56 0.43191094317257 34.044788.56 0.4318166697E349 28.064223035 0.37780779920257 34.01898101 0.27978328060257 34.01.260.767 0.75073781362954 22.6080V701 0.27973781352954 22.6080V701 0.27973345 6E349 28.1979591569 0.37745246227257 34.12.25 V461 0.23241781990257 34.118372.767 0.75031817720654 22.68.65 V461 0.23231462301309 28.68.561V461 0.23231462291309 28.68.561V461 0.23226969900257 34.273339V461 0.23226029200257 34.273583.613 0.10826029200257 34.273583.613 0.108218e8917257 34. 5.959.317 0.23212612770257 34.23.432.317 0.23212612760257 34.23.432.317 0.2327919330E4 3 -6. 23155.767 0.- 3166273E4 3 -6.-778890597 0.-078320840E4 3 -6.-232640597 0.-0783208494303 -6.-232640597 0.-0723188120257 34.-65312.767 0.1286-871873523 28.635315679( 0.es:1697688307963 46.199eV)779 0.129439072708746727859eV)0 0.8u )0 04551E+018V308746545V)0 6848E+01 ( 34.115eV)0 0)0 4606617255 200492747.56 0.43114231232) 5 20048772 035 0.377 3723017255 2004773430661 0.37713538311619 200368842.767 0.75013538311619 200368842.767 0.75012958347505 2006592621830 0.27912958347505 2006592621830 0.27912836537721 28.643930.767 0.7501280486E521 28.4438440275 0.377108e8747505 20042.678V461 0.37710667247505 200097027.56 0.4311050755E521 28.0885V3.613 0.1081550755E521 28.0885V3.613 0.10815324338 39 20282094035 0.377 0187369401 28.073721.317 0.2329708328E257 34.068418.317 0.2329708328E257 34.068418.317 0.23294550090349 28.25.5V3.613 0.1088662397E349 28.0375720 0.1348662397E349 28.0375720 0.13481787690257 34.62.256.767 0.75081457190257 34.664162.56 0.43176828162954 22.6089060581 0.9037468805E349 28.089324035 0.3777468805E349 28.089324035 0.37772725140349 28.191790.094 0.10.46396330257 34.12.62 035 0.37739109034528 20.1026421569 0.37731117010654 22.68.46701 0.27930959500257 34.20842588 4 0.37709786000257 34.20810588 4 0.37709786000257 34.20810588 4 0.37704810900257 34.26375188 4 0.37704810900257 34.26375188 4 0.37717313100257 34.24799188 4 0.37715961100257 34.2473430661 0.37715961290257 34.2473430661 0.3777527540E4 3 -6. 230430661 0.377210783824 2 -6.+015570598 0.-3290323074303 -6.-2345 V461 0.-3290323074303 -6.-2345 V461 0.-322403178E257 34.-685391569 0.1286-871873523 28.635315689( 0.es:1697694167535 46.199eV)779 0545V)0 .1294390727859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 51224878 1 28.412151.317 0.23214042190255 200487211.317 0.232139862 0255 2004875591569 0.37713490470251 28.468710V461 0.37713489027251 28.4687060461 0.3773331346E521 28.46822 V461 0.232135525878 1 28.65951 V461 0.2321279272E251 28.343811.317 0.2321275992E251 28.34371101 0.2791230915E410 28043.49 035 0.3773091240E465 200097694035 0.377 091134E465 20009769101 0.27910613247505 200088882.767 0.75010512277721 28.0876060461 0.37735202147505 200073762.317 0.23210153090255 20007362 V461 0.2321009421E251 28.273468.56 0.4318779757E349 28.037891.317 0.2328165602E349 28.064222.767 0.75080933490257 34.664023035 0.37780681020654 22.01895501 0.27980618720654 22.0189381569 0.37775776317257 34.0 520.767 0.7507362677E349 28.08903501 0.27972355720654 22.192673.094 0.10.70688614528 20.1972360321 0.31447279270257 34.12.8650597 0.23239640020654 22.107787.56 0.4313735409E469 2.1021621830 0.2792 943770257 34.273876035 0.3772891876E257 34. 77869V461 0.3772650756E257 34. 77213.613 0.10825707890257 34.261996035 0.37722759842932 11.26119301 0.27919176070257 34.25321 V461 0.2321636376E257 34. 434530597 0.23213957730257 34.6387981569 0.377641536824 3 -6. 137 2.56 0.431324049074 3 -6. 7788101 0.-0.488052924 3 -6.-133290597 0.-0710545247507 34.-208V00321 0.-7725727582954 22.-73501.317 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7 06temratc! 0 pseudopotmeninalis not77 1570emratc! 0 pseudopotmeninalis not77 1571emratc! 0 pseudopotmeninalis not77 1572Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon195275430 - er8or( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre18V07004 - er8or( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre19478004 - er8or( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre97799424 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera te)= : Lagrange Multiplier tol0 once too high:.27352821366095598824 0onamiactio +Try us 0a smaller time 334pnamiactio +Gram-Schmidt be 0000E+02) Warnsi:thogionamiactio /pefo1n)= 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.635315699( 0.es:16976942530669= 199eV)779 051294390.1294390727859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 5208801301 28.4123860597 0.279140196 0255 200487150V461 0.37713987182) 5 200487061.317 0.23213672691619 2003772060461 0.37733562470251 28.4689060461 0.37733232470251 28.4680090597 0.27912864391308 36.6595060461 0.37732863670251 28.45300501 0.2791275588E00 2064399188 4 0.37712391837505 200438722.767 0.7501083105E410 2800974730597 0.23210826040255 200097459.317 0.2321049 477721 28.087560.767 0.75010379260345 2000872440275 0.3771025972E251 28.07391 V461 0.23210154047505 2000736370661 0.37730091062251 28.273459.317 0.23288165152954 22.637991.317 0.23284276382) 064933035 0.37782127922) 064376035 0.37780882650257 34.064009035 0.37780533711309 28.2189150597 0.23274351027257 34.003232.317 0.23274345401309 28.6082370661 0.3777248088E349 28.191723035 0.37770677320654 22.192232.094 0.10.46694490257 34.12.7060461 0.37741761540349 28.11.3650449 0.2323559814E309 28.29.4150597 0.23229820447507 34.2081150597 0.23229215490349 28.271952.767 0.75027497920654 22.677483.613 0.10826096 20654 22.677101.317 0.23221819381309 28.2529370661 0.37738773390257 34.2479450597 0.23217751370257 34.247830.767 0.75013555920654 22.637553035 0.377854037374 3 -6. 23324035 0.37724 525624 2 -6.+015660597 0.-074671760E4 3 -6.-182710597 0.-0710291 20654 22.-208000321 0.-7725454062954 22.-68924035 0.1286-871873523 28.635315709( 0.es:16976943385969= 199eV)779 0.1294390.1294390727859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 5427997505 20041298101 0.27913929370251 28.37390401 0.27913929370251 28.37390401 0.27913847237505 200475681.317 0.23213670770251 28.373200.767 0.75013563637721 28.65954 V461 0.23213525427721 28.6594440275 0.37710545170251 28.447750V461 0.37712586297505 2006432 9035 0.37712586297505 2006432 9035 0.37710578647505 2000887860597 0.27910578647505 2000887860597 0.2791039020E465 2000872730597 0.23210221670251 28.0738150597 0.2321011120E465 200073514V461 0.37710071870251 28.07340701 0.27910071870251 28.07340701 0.27989272647257 34.0532V3.613 0.10889272647257 34.0532V3.613 0.10886174720654 22.037452.767 0.75080913602) 06401 V461 0.23280290134954 22.01.84 V461 0.23276242927257 34.003747.56 0.43172989+02) 192861.317 0.23272989+02) 192861.317 0.23271439592954 22.192442.767 0.75045502940349 28.12338101 0.27943212420654 22.118759.317 0.23230958270257 34.2084250449 0.23230780451309 28.284376035 0.37730033770257 34.287173035 0.37730033760257 34.287173035 0.37725913220654 22.67705188 4 0.37701399451309 28.252823035 0.37701399451309 28.252823035 0.37715676451309 28.2532660597 0.27910706990349 28.264914V461 0.37710706980349 28.264914V461 0.-14408289644 3 -6.-13111V461 0.-14408289844 3 -6.-13111V461 0.-149 4055874 3 -6.-235960597 0.-0724596362954 22.-686V3.613 0.1286-871873523 28.635315719( 0.es:16976944251059= 199eV)779 0.1294390.1294390727859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 48052178 1 28.407287.56 0.4311411386E521 28.4814060461 0.3773375757E46 220377437.56 0.4311375757E46 220377437.56 0.43113701337505 2004772850449 0.2321355941E251 28.45.537.56 0.4311281388E00 20643869V461 0.37712792307505 200443810V461 0.37712792307505 200443810V461 0.3771231625E410 28043.514V461 0.3771048408900 20088529035 0.37710283637721 28.073983.613 0.108102+048900 20077757.56 0.431102+048900 20077757.56 0.43199438330349 28.2715591569 0.37797060330257 34.2684121569 0.37797060320257 34.2684121569 0.3779494574E257 34.05.836.767 0.75091094320257 34.244788.56 0.43191094300257 34.244788.56 0.4318166694E257 34.064223035 0.37780779857459 28.213981.317 0.23278328060257 34.01.260.767 0.75073781352954 22.6080V701 0.27973782340349 28.6080V701 0.27973345 5E528 20.1979591569 0.37745246227257 34.12.25 V461 0.23241781982) 118372.767 0.75031817730257 34.68.65 V461 0.23231462291309 28.68.561V461 0.23231462280257 34.682561V461 0.23226969920654 22.677339V461 0.2322602918E257 34. 77583.613 0.1082602918E257 34. 77583.613 0.108218e8860257 34.25.959.317 0.23212612770257 34.23.432.317 0.23212612750257 34.23.432.317 0.2327919313E4 3 -6. 23155.767 0.- 316629074 3 -6.-778890597 0.-078320864E4 3 -6.-232640597 0.-0783208674303 -6.-232640597 0.-0723188130257 34.-65312.767 0.1286-871873523 28.635315729( 0.es:16976945096 8 46.199eV)774 01V300150.1294390727859eV)0 0.8u )0 04551E+01 0.136545V)0 5458E+01 ( 34.115eV)0 0)0 54248178 1 28.4129730597 0.23214121090255 200487426.767 0.23214007300255 2004871160321 0.3141382265E46 220377614V461 0.37713521470251 28.4687940449 0.23212933980255 20065919 035 0.37732.2101E251 28.45.160.767 0.75012889927721 28.6590760597 0.2791239621E251 28.437732.094 0.10.12014337505 2004296V3.613 0.1081540068900 2008830101 0.27910250069401 28.073894035 0.377 024512E251 28.073879.317 0.23210016347505 200073256.767 0.75097635592954 22.6685681569 0.37797229842932 11.26845 V461 0.23294942762954 22.65083588 4 0.37794570927257 34.057734V461 0.37792344490349 28.25.12 V461 0.2329092508E469 2.2457420598 0.27984077350257 34.064879.317 0.23283204790257 34.664641.317 0.23277934740257 34.01.227.317 0.23277622640257 34.01.12101 0.27975652427257 34.003583.094 0.10.74782517257 34.0 352.767 0.75043680034528 20.11788601 0.27939233382) 131673.094 0.10.33744161309 28.297184035 0.37732 25247507 34.208851V92 0.9583168V111309 28.284601.317 0.23230464330257 34.68.292.767 0.75025958V11309 28.273062.094 0.10.23372+90257 34.261360.767 0.75022920142932 11.261237.56 0.43114720441309 2. 430060581 0.9039588026E4 3 -6. 23609035 0.377571246224 3 -6. 13576.767 0.3012692003E4 3 -6.-77733.613 0.- 670178444 3 -6.-138240275 0.-7712136662954 22.-39330035 0.3012121977E349 28.-5.777.613 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7 07 78rillou i71574 78rillou i7157temratc! 0 pseudopotmeninalis not77 076Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon102386E30 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre100408430 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre84496124 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre100108430 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.635315739( 0.es:1697694595188 46.199eV)774 01V308746.1294390727859eV)0 0.8u )0 04551E+01 0.136545V)0 5458E+01 ( 34.115eV)0 0)0 496 182) 5 200401723035 0.37714465417255 20049236301 0.27913984290255 20048705401 0.27913886917255 2004777891569 0.3771325525E410 280469070.767 0.7501302145E46 220354433035 0.3771298012E251 28.35432188 4 0.37712944391308 36.659224035 0.377 19 6691619 20032.536.767 0.75011774971619 20032.0421569 0.37710528477721 28.087650V461 0.37710440338 39 20282410V461 0.37710118311619 200073534035 0.377 010281E251 28.2734970661 0.37730033069401 28.07330101 0.27997656511309 28.268574V461 0.37792729620349 28.25.233.613 0.10889491730257 34.2453520275 0.37789183190257 34.653268.56 0.43186194142932 11.637999.317 0.23286623992954 22.6375720 0.13485928452954 22.637383.613 0.10881673250257 34.06422588 4 0.37779441434954 22.01.617.317 0.23277001917257 34.0 9530661 0.37775896982954 22.6086530661 0.37740915650257 34.117134035 0.37737241511309 28.107134035 0.37736539130257 34.2979430661 0.37733790620349 28.29719 035 0.37732387620349 28.208813.613 0.10831124370257 34.28368488 4 0.37725297 20654 22.661864035 0.37724 60900257 34.2635750597 0.23220095890257 34.253468.56 0.43117203270257 34.247681.317 0.2327023815E4 3 -6. 18911.317 0.232547122774 3 -6. 184890597 0.-07322879424 3 -6.-778790597 0.-07485162224 3 -6.-133200321 0.-771572582E257 34.-442790321 0.-7718735227257 34.-5.0981569 0.1286-871873523 28.635315749( 0.es:1697694680719 46.199eV)774 013.08746.1294390727859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 4999407721 28.4148160321 0.3141496 182) 5 200401723035 0.37713984282) 5 2004870530597 0.23213886917255 2004777891569 0.37713255270251 28.468070.767 0.7501302150E465 2006594340275 0.3771298010E465 20065932188 4 0.3771294435E46 220354224035 0.377 19 6691619 20032.536.767 0.75011774971619 20032.0421569 0.37710528477721 28.087650V461 0.37710440338 39 20282410V461 0.37710118311619 200073534035 0.377 010281E251 28.2734970661 0.37730033069401 28.07330101 0.2799765653E257 34.068574V461 0.37792729620349 28.25.233.613 0.10889491700257 34.2443520275 0.37789183200257 34.244268.56 0.43186194152954 22.637999.317 0.23286623962954 22.6375720 0.13485928401309 28.637384035 0.37781673230257 34.06422588 4 0.37779441440257 34.01.617.317 0.23277001907257 34.00.9530661 0.37775896940349 28.6086530661 0.37740915650257 34.117134035 0.3773724149E469 2.102134035 0.37736539130257 34.2979430661 0.37733790620349 28.29719 035 0.37732387620349 28.208813.613 0.10831124402954 22. 8368488 4 0.37725297470257 34.261864035 0.37724 60917257 34.2655750597 0.23220095860257 34.25.468.56 0.43117203251309 28.253681.317 0.2327023823E4 3 -6. 18911.317 0.232547120274 3 -6. 184890597 0.-07322880504 3 -6.-778790597 0.-07485164324 3 -6.-133200321 0.-7715725830257 34.-442790321 0.-7718735230257 34.-530981569 0.1286-871873523 28.635315759( 0.es:1697694766250 46.199eV)774 063608746.1294390727859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 625055E521 28.444222.767 0.750 5424801301 28.4129730597 0.23214121082) 5 200487426.767 0.2321382265E46 220377614V461 0.37713521470251 28.4687940449 0.23212933980255 20065919 035 0.37732.2102E251 28.354160.767 0.7501288991E251 28.45.0760597 0.2791239621E251 28.437732.094 0.10.12014337505 2004296V3.613 0.1081540068900 2008830101 0.27910250069401 28.073894035 0.377 024512E251 28.073879.317 0.23210016347505 200073256.767 0.75097635602) 0685681569 0.37797229879399 28.26845 V461 0.23294942801309 28.65083588 4 0.37794570950257 34.05.734V461 0.37792344420349 28.25.12 V461 0.23290925062954 22.6457420598 0.27984077082) 064879.317 0.23283205017257 34.064641.317 0.23277934779399 28.21.227.317 0.23277622657459 28.21312101 0.27975652417257 34.0 583.094 0.10.74782527257 34.003352.767 0.75043680034528 20.11788601 0.27939233382) 131673.094 0.10.33744151309 28.297184035 0.37732 25247507 34.208851V92 0.9583168V091309 28.68.601.317 0.23230464330257 34.68.292.767 0.75025958V3E349 28.273062.094 0.10.23372100257 34.263360.767 0.75022920130257 34.263237.56 0.43114720434954 22.6410060581 0.9039588038E4 3 -6. 23609035 0.377571246224 3 -6. 13576.767 0.3012692001E4 3 -6.-77733.613 0.- 670180044 3 -6.-138240275 0.-7712136650257 34.-39330035 0.3012121977E349 28.-5.777.613 0.1286-871873523 28.635315769( 0.es:1697694851780 46.199eV)774 072708746.1294390727859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 560222E251 28.4234560597 0.2791411385E251 28.3814060461 0.3773375757E46 220377437.56 0.4311375757E46 220377437.56 0.43113701337505 2004772850449 0.2321355940E465 200659537.56 0.4311281388E00 20643869V461 0.37712792317505 200443810V461 0.37712792317505 200443810V461 0.3771231625E410 28043.514V461 0.3771048408900 20088529035 0.37710283637721 28.073983.613 0.108102+048900 20077757.56 0.431102+048900 20077757.56 0.43199438362954 22.6715591569 0.37797060330257 34.2684121569 0.37797060310257 34.2684121569 0.37794945750257 34.05.836.767 0.75091094320257 34.244788.56 0.43191094320257 34.244788.56 0.43181666890257 34.664223035 0.37780779934954 22.01.98101 0.27978328057459 28.213260.767 0.75073781362954 22.6080V701 0.27973781352954 22.6080V701 0.27973345 70257 34.1979591569 0.37745246230257 34.12.25 V461 0.23241781982) 118372.767 0.75031817730257 34.68.65 V461 0.23231462280257 34.682561V461 0.23231462260257 34.682561V461 0.23226969947507 34.273339V461 0.23226029200257 34.273583.613 0.10826029190349 28.271583.613 0.108218e8851309 28.252959.317 0.23212612801309 28.23.432.317 0.23212612790257 34. 37432.317 0.232791932924 3 -6. 23155.767 0.- 3166263E4 3 -6.-778890597 0.-078320851E4 3 -6.-232640597 0.-0783208594303 -6.-232640597 0.-0723188120257 34.-65312.767 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7 07t Porin: 460 == CBrilliorunZont77ectmoesd8 078 Porin: 460 == CBrilliorunZont77ectmoesd8 07temratc! 0 pseudopotmeninalis not77 1580Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon96832004 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre96845924 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre18787704 - er8or( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre187913430 - er8or( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.635315779( 0.es:1697694937311 46.199eV)779 0.1294390.1294390727859eV)0 0.8u )0 04551E+01545V)0 545V)0 5458E+01 ( 34.115eV)0 0)0 5427997505 20041298101 0.27913929370251 28.37390401 0.27913929370251 28.37390401 0.27913847237505 200475681.317 0.23213670770251 28.373200.767 0.75013563637721 28.65954 V461 0.23213525427721 28.6594440275 0.23210545170251 28.447750V461 0.37712586297505 2006432 9035 0.37712586297505 2006432 9035 0.3771057865E521 28.0887860597 0.2791057865E521 28.0887860597 0.27910390190255 2000872730597 0.23210221670251 28.0738150597 0.2321011121E251 28.273514V461 0.37710071870251 28.07340701 0.27910071870251 28.07340701 0.27989272662954 22.6452V3.613 0.10889272647257 34.0532V3.613 0.10886174742932 11.637452.767 0.75080912260257 34.06401 V461 0.23280291602) 01.849035 0.37776242927257 34.003747.56 0.43172989+14528 20.197861.317 0.23272989+14528 20.197861.317 0.23271439592954 22.192442.767 0.75045502950257 34.12338101 0.27943212420654 22.118759.317 0.23230958280257 34.6824250449 0.23230780480257 34.682376035 0.37730033770257 34.287173035 0.37730033680257 34.287173035 0.37725913247507 34.27305188 4 0.3770139953E257 34.252823035 0.3770139947E257 34.252823035 0.37715676470257 34.2472660597 0.27910707020654 22.664914V461 0.37710706960654 22.664914V461 0.-144082867E4 3 -6.-12111V461 0.-144082871E4 3 -6.-12111V461 0.-149 4054874 3 -6.-235960597 0.-0724596350257 34.-686V3.613 0.1286-871873523 28.635315789( 0.es:16977 1922841 46.199eV)779 0.1294390.1294390727859eV)0 0.8u )0 04551E+018V308746545V)0 5458E+01 ( 34.115eV)0 0)0 52088178 1 28.4123860597 0.279140196 0255 200487150V461 0.37713987190255 200487061.317 0.23213672691619 2003772060461 0.37733562482) 5 2004689060461 0.37733232470251 28.4680090597 0.27912864391308 36.6595060461 0.37732863670251 28.45300501 0.2791275588E00 2064399188 4 0.37712391827721 28.638722.767 0.7501083105E410 2800974730597 0.23210826040255 200097459.317 0.2321049 477721 28.087560.767 0.75010379260345 2000872440275 0.3771025972E251 28.07391 V461 0.23210154037721 28.0736370661 0.37730091062251 28.273459.317 0.23288165152954 22.637991.317 0.23284276317257 34.064933035 0.37782127882) 064376035 0.3778088264E257 34.064009035 0.37780533702) 01.9150597 0.23274351027257 34.003232.317 0.23274345401309 28.6082370661 0.37772480892954 22.192723035 0.37770677320654 22.192232.094 0.10.46694490257 34.12.7060461 0.37741761534528 20.1173650449 0.23235598151309 28.2974150597 0.23229820430257 34.68.1150597 0.23229215490349 28.271952.767 0.75027497920654 22.677483.613 0.10826096 3E349 28.273101.317 0.23221819390257 34.2539370661 0.37738773390257 34.2479450597 0.23217751380257 34.247830.767 0.75013555920654 22.637553035 0.3778540368E4 3 -6. 23324035 0.37724 528624 2 -6.+015660597 0.-074671758E4 3 -6.-182710597 0.-0710291 20654 22.-208000321 0.-7725454062954 22.-68924035 0.1286-871873523 28.635315799( 0.es:16977 1882414 46.199eV)779 0545V)0 .1294390727859eV)0 0.8u )0 04551E+01545V)0 8V3087465458E+01 ( 34.115eV)0 0)0 587707E46 220437204035 0.377 4715170251 28.40.0421569 0.37713749747505 2004754150597 0.23213716601305 20047532 035 0.377 3453090255 2003686090597 0.27913238537721 28.668024035 0.377 3136637721 28.659747.56 0.43112813607505 20044389 035 0.37732718617505 200443609035 0.37712699537721 28.643557.56 0.43110963340255 2000978330597 0.23210874410255 200097591.317 0.2321566810E465 200097030.767 0.75010607738 39 202828650597 0.23210483438 39 20282527.56 0.43110470460345 200087494035 0.377 010078900 200774860597 0.27982189120257 34.0643920275 0.37780737460257 34.01.972.767 0.75080680157459 28.21395401 0.27979329260257 34.01.587.317 0.23277809757459 28.2131730597 0.23276443690257 34.632802.317 0.23274335462954 22.6081730597 0.23270725 5E528 20.1972 2.56 0.4316734675E528 20.18 316.094 0.10.46224030257 34.12.578V461 0.37742027582954 22.1174360321 0.31440676330257 34.111569V461 0.232291049 0349 28.271922.767 0.75028483900257 34.27375188 4 0.37705969220654 22.67706701 0.27923540380257 34.2614060461 0.37721252320654 22.66105501 0.27919977690257 34.25.436.767 0.75019042120257 34.25.184035 0.377953189574 3 -6. 235940449 0.232542577674 3 -6. 184760321 0.314409830824 3 -6. 131150597 0.-77170819824 2 -6.-0.0460597 0.-073 31804E309 28.-3.0800321 0.-7726578702) -72232.094 0.1286-871873523 28.635315809( 0.es:16977 1967945 46.199eV)779 051294390.1294390727859eV)0 0.8u )0 04551E+01545V)0 8V3087465458E+01 ( 34.115eV)0 0)0 59 407E46 22043730588 4 0.377 454775E521 28.49.587.56 0.43113716747505 20047532 035 0.377 3716737505 20047532 035 0.377 369 427505 200475257.56 0.43113255170251 28.468069V461 0.37712821147505 200447891.317 0.23212821147505 200447891.317 0.2321277118E00 20643952.317 0.23212708717505 20044358101 0.27910933637721 28.093952.317 0.23210933637721 28.093952.317 0.23210499147505 2000885700275 0.3771047291E251 28.08749 V461 0.2321045120E465 200087439V461 0.23210451190255 200087439V461 0.23210149611619 200073619035 0.3778279564E257 34.064530.767 0.7508279562E257 34.064530.767 0.75080704417257 34.019961.767 0.75080616379399 28.21.9370661 0.37779002334954 22.01.49 V461 0.23274382872954 22.608183.094 0.10.74382862954 22.608183.094 0.10.71755370257 34.197516.094 0.10.6817624E528 20.18 552.094 0.10.46184750257 34.1235681569 0.3774306297E349 28.11871 V461 0.23238141934954 22.177379V461 0.23229678080257 34.2870760597 0.27927411480654 22.677459V461 0.23226331120654 22.6771650597 0.23226331090654 22.6771650597 0.2321973027E257 34.252369V461 0.3771973025E257 34.252369V461 0.37719548890257 34.253322.767 0.750931611174 3 -6. 2353588 4 0.377931687874 3 -6. 2353588 4 0.- 3899813430 -0.011V461 0.-1439005 7030 -0.011V461 0.-141105967E349 28.-3.0100321 0.-772629462E257 34.-72155.767 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7 081emratc! 0 pseudopotmeninalis not77 1582emratc! 0 pseudopotmeninalis not77 158 78rillou i71584Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon199476E30 - er8or( bfore)= 838287 -603 ( -04 12131637-1 08error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre193816E30 - er8or( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre91303704 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre883E+02) - error( bfore)= 838287 -603 ( -04 1342109E-1 08error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.635315819( 0.es:1697717053475 46.199eV)779 0.1294390.1294390727859eV)0 0.8u )0 04551E+01545V)0 8V3087465458E+01 ( 34.115eV)0 0)0 59565878 1 28.437422.767 0.7501401966E521 28.481150V461 0.37713987190255 200487061.317 0.23213672691619 2003772060461 0.37733562470251 28.4689060461 0.37733232470251 28.4680090597 0.27912864391308 36.6595060461 0.37732863661308 36.65950501 0.27912755897505 20064399188 4 0.37712391827721 28.638722.767 0.7501083105E410 2800974730597 0.23210826040255 200097459.317 0.2321049 477721 28.087560.767 0.75010379260345 2000872440275 0.3771025972E251 28.07391 V461 0.23210154037721 28.0736370661 0.37730091062251 28.273459.317 0.2328816517E349 28.037991.317 0.23284276330257 34.064933035 0.3778212814E257 34.064376035 0.37780882660257 34.064009035 0.37780533734954 22.01.9150597 0.23274351027257 34.003232.317 0.23274345437257 34.0032370661 0.37772480892954 22.192723035 0.37770677332954 22.192232.094 0.10.46694500257 34.12.7060461 0.37741761540349 28.11.3650449 0.2323559814E309 28.29.4150597 0.23229820447507 34.2081150597 0.23229215511309 28.273952.767 0.75027497920654 22.677483.613 0.10826096 3E349 28.273101.317 0.23221819390257 34.2539370661 0.37738773390257 34.2479450597 0.23217751370257 34.247830.767 0.75013555930257 34.638553035 0.3778540368E4 3 -6. 23324035 0.37724 5323E4 2 -6.+015660597 0.-074671760E4 3 -6.-182710597 0.-0710291 20654 22.-208000321 0.-7725454062954 22.-68924035 0.1286-871873523 28.635315829( 0.es:16977171390069= 199eV)779 0.1294390.1294390727859eV)0 0.8u )0 04551E+01545V)0 8V3087465458E+01 ( 34.115eV)0 0)0 580088E00 20464997.56 0.43114231232) 5 20048772 035 0.377 3723017255 2004773430661 0.37713538317255 200468842.767 0.75013538311619 200368842.767 0.75012958347505 2006592621830 0.27912958347505 2006592621830 0.27912836537721 28.643930.767 0.7501280486E521 28.4438440275 0.377108e8737505 200429678V461 0.37710667247505 200097027.56 0.4311050755E521 28.0885V3.613 0.1081550755E521 28.0885V3.613 0.10815324338 39 20282094035 0.377 0187369401 28.073721.317 0.23297083279399 28.268418.317 0.23297083279399 28.268418.317 0.23294550090349 28.25.5V3.613 0.10886623962954 22.6375720 0.13486623952954 22.6375720 0.13481789027257 34.064256.767 0.75081455830257 34.6641650597 0.23276828162954 22.6089060581 0.90374688040349 28.608324035 0.37774688040349 28.608324035 0.37772725132954 22.192790.094 0.10.46396340349 28.12362 035 0.37739109020654 22.1076421569 0.37731117010654 22.68.46701 0.27930959470257 34.28742588 4 0.37709785990349 28.20810588 4 0.37709785990349 28.20810588 4 0.37704810930257 34.26375188 4 0.37704810920257 34.26375188 4 0.37717313134954 22.64199188 4 0.37715961062954 22.2473430661 0.37715961252954 22.2473430661 0.377752752924 3 -6. 230430661 0.377210735724 2 -6.+015570598 0.-329032323E4 3 -6.-2345 V461 0.-329032324E4 3 -6.-2345 V461 0.-3224031790349 28.-685391569 0.1286-871873523 28.635315839( 0.es:16977172245359= 199eV)779 01V300150.1294390727859eV)0 0.8u )0 04551E+01 0.1368V3087465458E+01 ( 34.115eV)0 0)0 5379477721 28.4168V2.767 0.75014035927721 28.68e194V461 0.37713945227505 200475947.56 0.43113586247505 20066.972.767 0.75013325317255 200468260.767 0.7501352890E465 20065945401 0.2791291V347505 20065920101 0.2791267698E00 206434960461 0.3773248271E251 28.43796701 0.27911704282) 5 20041.849035 0.3771052148900 200886370661 0.37730516160345 2000876160321 0.31410201190255 200078759.317 0.23230060837721 28.073377.56 0.43199930262954 22.67119301 0.27997662132954 22.2655750597 0.23294787350257 34.05979388 4 0.3779372+040349 28.25.503.613 0.10889391782954 22.64532 035 0.37788963200257 34.2442090597 0.27985264801309 28.63920101 0.27983373527257 34.06468488 4 0.37779747640257 34.01.701.317 0.23277186617257 34.01950501 0.27975207037257 34.0034650597 0.2327503508E469 2.208418.317 0.23244619620349 28.1231421569 0.37736133382) 978321569 0.37733382062954 22.2970850449 0.23231818451309 28.28465 V461 0.23230126930257 34.68.19 V461 0.23227690380257 34.27353588 4 0.3772744783E349 28.273469V461 0.23223206620257 34.2633150597 0.23218536602) 2530440275 0.37718072880257 34.24791 V461 0.2321337667E349 28.638642.767 0.750745353174 3 -6. 230290597 0.-07897540624 2 -6.-0.2440275 0.-777321627E4 3 -6.-129920275 0.-501350687E349 28.-3.5390597 0.-0722065062954 22.-6850501 0.1286-871873523 28.635315849( 0.es:16977173300659= 199eV)779 01V308746.1294390727859eV)0 0.8u )0 04551E+01 0.1368V3087465458E+01 ( 34.115eV)0 0)0 485810E465 200477431.317 0.2321435905E521 28.49.0730597 0.23213781391619 200377501.317 0.23213654971619 200372157.56 0.4311312630E465 200659719035 0.3771303475E521 28.459472.767 0.75012974191308 36.65930588 4 0.377 276792E251 28.3437440275 0.37711959647505 20032.5440275 0.3771161952E251 28.313619035 0.37710523147505 2000886350597 0.23210432960345 200087390.767 0.75010260247505 200073922.767 0.75098897340257 34.2689121569 0.37798731779399 28.2688660597 0.27995894962954 22.6685950597 0.2329433677E349 28.059671.317 0.23292251762954 22.650103.613 0.10890178262954 22.645539.317 0.23288765600257 34.24415501 0.27986999190257 34.638674V461 0.37785870460347 34.63836701 0.27983194017257 34.0646381569 0.37778986579399 28.21.494V461 0.3777660955E469 2.208847.56 0.43175878317257 34.0 54 V461 0.23241537190257 34.11.303.613 0.1083759009E469 2.102229035 0.37733185470257 34.297030.767 0.75031568390349 28.208590.767 0.75030844902954 22. 83393035 0.37730387872954 22. 83269V461 0.23224184320654 22.661581.317 0.23221 620257 34.25.8090597 0.27921212851309 28.2527750597 0.23219530062954 22.252314.767 0.75010858810654 22.62895501 0.2798748313E4 3 -6. 233810597 0.-07296115504 3 -6.-778060597 0.-07524024324 3 -6.-13426.767 0.-501652876E257 34.-4.49 V461 0.-3219557447507 34.-53322.094 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7 08temratc! 0 pseudopotmeninalis not77 086emratc! 0 pseudopotmeninalis not77 08t Porin: 460 == CBrilliorunZont77ectmoesd8 088Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon102463430 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre97776904 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre99598004 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre991582E4 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.635315859( 0.es:16977173955989= 199eV)779 013.08746.1294390727859eV)0 0.8u )0 04551E+01545V)0 8V3087465458E+01 ( 34.115eV)0 0)0 485810E465 200477431.317 0.23214359047505 20039.0730597 0.23213781382) 5 200477501.317 0.23213654982) 5 200477157.56 0.4311312630E465 200659719035 0.37713034770251 28.453472.767 0.75012974180255 20065930588 4 0.377 2767917505 2004437440275 0.37711959647505 20032.5440275 0.3771161952E251 28.313619035 0.37710523147505 2000886350597 0.23210432960345 200087390.767 0.7501026025E521 28.073922.767 0.75098897332954 22.2659121569 0.37798731779399 28.2688660597 0.27995895230257 34.6685950597 0.23294336480654 22.059672.767 0.75092251720349 28.25.103.613 0.10890178262954 22.645539.317 0.23288765592954 22.64415501 0.27986999220654 22.638674V461 0.37785870452954 22.63736701 0.27983194027257 34.0646381569 0.37778986580654 22.01.494V461 0.3777660955E469 2.208847.56 0.43175878327257 34.00354 V461 0.23241537190257 34.11.303.613 0.10837590111309 28.107229035 0.37733185451309 28.297030.767 0.75031568402954 22. 83590.767 0.75030844910654 22.68.393035 0.37730387910654 22.68.269V461 0.23224184342932 11.261581.317 0.23221 57E257 34.2528090597 0.27921212802) 2537750597 0.23219530111309 28.252314.767 0.75010858860654 22.66495501 0.2798748254E4 3 -6. 233810597 0.-07296116404 3 -6.-778060597 0.-07524025424 3 -6.-13426.767 0.-501652876E257 34.-4.49 V461 0.-3219557447507 34.-53322.094 0.1286-871873523 28.635315869( 0.es:16977174811299= 199eV)779 063608746.1294390727859eV)0 0.8u )0 04551E+01545V)0 8V3087465458E+01 ( 34.115eV)0 0)0 5379477721 28.4168V2.767 0.75014545370251 28.39.582.767 0.75014035917505 20048e194V461 0.37713586247505 20066.972.767 0.75013325317255 200468260.767 0.7501352890E465 20065945401 0.2791291V35E46 22035420101 0.2791267698E00 206434960461 0.3773248270E465 20063796701 0.27911704282) 5 20041.849035 0.3771052148900 200886370661 0.37730516160345 2000876160321 0.31410201190255 200078759.317 0.23230060837721 28.073377.56 0.43199930279399 28.27119301 0.27997662120257 34.2685750597 0.23294787250257 34.05979388 4 0.3779372+040349 28.25.503.613 0.10889391782954 22.64532 035 0.37788963320257 34.2442090597 0.27985264830257 34.63920101 0.27983373490349 28.26468488 4 0.37779747640257 34.01.701.317 0.23277186640257 34.01.50501 0.27975207040349 28.6084650597 0.23275035090257 34.632418.317 0.23244619620349 28.1231421569 0.37736133382) 978321569 0.37733382051309 28.2970850449 0.23231818460257 34.68265 V461 0.23230126951309 28.28419 V461 0.23227690390654 22.67753588 4 0.37727447847507 34.273469V461 0.23223206630257 34.2633150597 0.23218536602) 2530440275 0.37718072862954 22.24791 V461 0.23213376682) 38642.767 0.750745355774 3 -6. 230290597 0.-07897512524 2 -6.-0.2440275 0.-777321617E4 3 -6.-129920275 0.-5013506862954 22.-395390597 0.-0722065047507 34.-6850501 0.1286-871873523 28.635315879( 0.es:16977175666599= 199eV)779 072708746.1294390727859eV)0 0.8u )0 04551E+01545V)0 8V3087465458E+01 ( 34.115eV)0 0)0 5800877721 28.464997.56 0.43114231232) 5 20048772 035 0.377 3723017255 2004773421569 0.37713538317255 200468842.767 0.75013538317255 200468842.767 0.75012958347505 2006592621830 0.27912958347505 2006592621830 0.27912836437721 28.643930.767 0.7501280496E521 28.4438440275 0.377108e8747505 20032.678V461 0.37710667247505 200097027.56 0.4311050755E521 28.0885V3.613 0.1081550755E521 28.0885V3.613 0.10815324338 39 20282094035 0.377 018735E521 28.073721.317 0.23297083279399 28.268418.317 0.23297083269399 28.268418.317 0.23294550162954 22.6505V3.613 0.10886623962954 22.6375720 0.13486623782954 22.6375720 0.13481789002) 064256.767 0.75081455960257 34.0641650597 0.23276828262954 22.6089060581 0.90374688072954 22.608324035 0.37774688052954 22.608324035 0.37772725140349 28.192790.094 0.10.46396350257 34.12362 035 0.37739108960257 34.1076421569 0.37731117010654 22.68.46701 0.27930959560257 34.68242588 4 0.37709785930257 34.68.10588 4 0.37709785850257 34.68.10588 4 0.37704811080257 34.26175188 4 0.37704810960257 34.26175188 4 0.37717313110654 22.64199188 4 0.37715961110654 22.6413430661 0.37715961280654 22.6413430661 0.377752753724 3 -6. 230430661 0.377210773724 2 -6.+015570598 0.-329032303E4 3 -6.-2345 V461 0.-329032311E4 3 -6.-2345 V461 0.-3224031780654 22.-685391569 0.1286-871873523 28.635315889( 0.es:1697717652190 46.199eV)774 0.1294390.1294390727859eV)0 0.8u )0 04551E+01545V)0 8V3087465458E+01 ( 34.115eV)0 0)0 59565878 1 28.437422.767 0.7501401966E521 28.481150V461 0.37713987182) 5 200487061.317 0.23213672691619 2003772060461 0.37733562482) 5 2004689060461 0.37733232470251 28.4680090597 0.27912864391308 36.6595060461 0.37732863670251 28.45300501 0.27912755897505 20064399188 4 0.37712391827721 28.638722.767 0.7501083105E410 2800974730597 0.23210826040255 200097459.317 0.2321049 477721 28.087560.767 0.75010379260345 2000872440275 0.3771025972E251 28.07391 V461 0.23210154037721 28.0736370661 0.3773009105E521 28.073459.317 0.23288165162954 22.637991.317 0.23284276330257 34.064933035 0.37782127890257 34.664376035 0.37780882627257 34.064009035 0.37780533740257 34.01.9150597 0.23274351037257 34.003232.317 0.23274345417257 34.0032370661 0.37772480902954 22.192723035 0.37770677314528 20.197232.094 0.10.46694520349 28.1237060461 0.37741761540349 28.11.3650449 0.23235598151309 28.2974150597 0.23229820447507 34.2081150597 0.23229215500257 34.273952.767 0.75027497920654 22.677483.613 0.10826096 47507 34.273101.317 0.23221819390257 34.2539370661 0.37738773402954 22. 479450597 0.23217751370257 34.247830.767 0.75013555950257 34.23.553035 0.3778540291E4 3 -6. 23324035 0.37724 6362E4 2 -6.+015660597 0.-074671748E4 3 -6.-182710597 0.-0710291 14528 20.-208000321 0.-7725454050257 34.-68924035 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7 08temratc! 0 pseudopotmeninalis not77 1590emratc! 0 pseudopotmeninalis not77 1591emratc! 0 pseudopotmeninalis not77 1592Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon96678824 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre371020430 - er6or( bfore)= 838287 -603 ( -04 1342109E-1 08error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre386086E30 - er6or( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre38865504 - er6or( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.635315899( 0.es:1697717737721 46.199eV)774 0.1294390.1294390727859eV)0 0.8u )0 04551E+018V3087468V3087465458E+01 ( 34.115eV)0 0)0 59 407E46 22043730588 4 0.377 454776E521 28.49.587.56 0.43113716747505 20047532 035 0.377 3716747505 20047532 035 0.377 369 427505 200475257.56 0.43113255170251 28.468069V461 0.37712821147505 200447891.317 0.23212821147505 200447891.317 0.2321277122E251 28.3437530597 0.23212708670251 28.44358101 0.27910933637721 28.093952.317 0.23210933637721 28.093952.317 0.23210499311619 2000885700275 0.37710472747505 20008849 V461 0.23210451190255 200087439V461 0.23210451190255 200087439V461 0.23210149611619 200073619035 0.3778279564E257 34.064530.767 0.75082795580654 22.064530.767 0.75080706401309 28.6199620275 0.37780614379399 28.21.9360581 0.90379002334954 22.01.49 V461 0.23274382937257 34.003183.094 0.10.74382887257 34.003183.094 0.10.71755360257 34.197516.094 0.10.6817625E528 20.18 552.094 0.10.46184760257 34.1235681569 0.37743062950257 34.11771 V461 0.23238141960257 34.107379V461 0.23229678250257 34.68.0760597 0.27927411411309 28.273459V461 0.23226331120654 22.6771650597 0.23226331080654 22.6771650597 0.2321973027E257 34.252369V461 0.3771973025E257 34.252369V461 0.37719548780654 22.253322.767 0.750931612874 3 -6. 2353588 4 0. 77931687674 3 -6. 2353588 4 0.- 3899317030 -0.011V461 0.-143900691E4 -0.011V461 0.-1411059662954 22.-390100321 0.-7726294630257 34.-72155.767 0.1286-871873523 28.635315909( 0.es:1697764950327 46.199eV)774 0545V)0 545V)0 818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 682586E521 28.4587860597 0.27915115777721 28.416132.317 0.2321389290E465 2006778050461 0.37733518037721 28.4687850461 0.37733518027721 28.4687850461 0.37733518027721 28.4687850461 0.37733517957721 28.4687850461 0.37733432537721 28.468552.094 0.10.13285297505 2006691510597 0.23212460027721 28.6389060461 0.37733333971619 2003772430461 0.37733333971619 2003772430461 0.37733333971619 2003772430461 0.37733333971619 2003772430461 0.37730991560345 2000919100461 0.37730991560345 2000919100461 0.3773016601E251 28.27366301 0.27976144687257 34.003722.767 0.75076144627257 34.003722.767 0.75073265210257 34.1979370661 0.37772879779399 28.1978321569 0.37772879729399 28.1978321569 0.37772879729399 28.1978321569 0.37772879729399 28.1978321569 0.37770412639399 28.197160.767 0.75066394539399 28.18706701 0.27947665930257 34.123971.317 0.23246351700257 34.123613.613 0.10846351660257 34.123613.613 0.108278619 0349 28.27158101 0.27927861930349 28.27158101 0.27924529072954 22. 6.6750597 0.23224529062954 22. 6.6750597 0.23224529042954 22. 6.6750597 0.23224529042954 22. 6.6750597 0.23214467760257 34. 379370661 0.377392044824 3 -6. 1306701 0.279392043824 3 -6. 1306701 0.279392043224 3 -6. 1306701 0.279392042524 3 -6. 1306701 0.-777039077E4 3 -6.-129150597 0.-7728289702) -726981569 0.1286-871873523 28.635315919( 0.es:16977390358589= 199eV)779 051294390545V)0 818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 5679447505 2004236660597 0.2791446325E521 28.49.357.56 0.43113846930255 200677682.767 0.75013789671619 200372524035 0.377 3 25211619 20036880401 0.27913494617255 200468721.317 0.23213441037721 28.4685750597 0.23213314160345 200468230.767 0.75013158127721 28.659669V461 0.3771249646E521 28.4430050461 0.37731149327721 28.603339V461 0.23231145511301 28.603329035 0.377118e875E410 280097957.56 0.4311098621E251 28.09789 035 0.3773089633E251 28.0976510597 0.2321e87757E46 2200976000461 0.37730196637721 28.073747.56 0.43176840827257 34.0039100461 0.3777665915E469 2.208862.767 0.75076131779399 28.20.717.094 0.10.74751480654 22.608341.317 0.23274330290257 34.632223.094 0.10.7162635E528 20.1974970661 0.37771539072954 22.19746701 0.27970557250257 34.1972000461 0.37767594790349 28.18 394035 0.37748757460257 34.134268.56 0.43145334910654 22.1233360321 0.31444776447507 34.123022.767 0.75027476072954 22. 73477.56 0.43127146690654 22.67738488 4 0.37727512720654 22.6773720 0.13425149272954 22. 6.8440275 0.377245 7142954 22. 6.691.317 0.2322147035E257 34.2528421569 0.37714468360257 34. 379370661 0.377918974574 3 -6. 23501.317 0.232439892924 3 -6. 13197.56 0.431371597294 3 -6. 13011V461 0.-141210635E4 3 -6.-77329035 0.- 679184514 3 -6.-1384 V461 0.-3228004047507 34.-776201569 0.1286-871873523 28.635315929( 0.es:16977391213889= 199eV)779 0.1294390545V)0 818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 5474847505 200423112.767 0.75014047370251 28.38422588 4 0.37713877491619 2003727630597 0.23213492570251 28.4687150597 0.23213492570251 28.4687150597 0.23213461960345 200468632.317 0.232134619 0345 200468632.317 0.2321322921E251 28.45.999.317 0.23212676337721 28.6434940449 0.23212600917505 200443289035 0.37711895580651 28.6031V3.613 0.1081596463E251 28.097837.613 0.1081596463E251 28.097837.613 0.1081582172E251 28.09244 V461 0.23210557247505 20008872 V461 0.23210557247505 20008872 V461 0.23210248560345 200077888.56 0.4318195914E257 34.064302.317 0.2327826025E524 22.01.2960461 0.37777311634954 22.01.0381569 0.37777311614954 22.01.0381569 0.37776983480654 22.60894 V461 0.2327353155E469 2.208009035 0.37775127714528 20.19729 V461 0.23275127704528 20.19729 V461 0.23275321140349 28.1921360321 0.31448821890257 34.1342850461 0.37742810380257 34.11.649035 0.37740883590257 34.11.12588 4 0.37708634311309 28.2737920275 0.37726555200257 34.273223.094 0.10.26555200257 34.273223.094 0.10.2 259470257 34.261874V461 0.3772 259470257 34.261874V461 0.37718532880257 34.2530430661 0.37714381330257 34.63e9130661 0.37714381330257 34.63e9130661 0.377520545494 3 -6. 13423035 0.3773605458E4 3 -6.3779810597 0.-076064027E4 3 -6.-126500597 0.-076064027E4 3 -6.-126500597 0.-0727148830257 34.-723881569 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7 09 78rillou i71594 78rillou i7159temratc! 0 pseudopotmeninalis not77 096Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon37225924 - er6or( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre973412E4 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre98217004 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre10 636430 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.635315939( 0.es:16977392069199= 199eV)779 0.1294390545V)0 818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 6203661308 36.4430V3.613 0.10815122482) 5 2004161510597 0.23214042190255 200487211.317 0.23213490470251 28.468710.767 0.75013489027251 28.4687060461 0.37733313460345 20046822 V461 0.232130 2580255 20065951 V461 0.2321279276E521 28.44389188 4 0.3771275988E00 206439221830 0.2791230915E461 28.63849 035 0.3773091239E46 220097694035 0.377 0911340255 200097694035 0.377 0613247505 200088882.767 0.75010512277721 28.0876060321 0.31410202247505 2000737621830 0.27910153090255 20027362 V461 0.2321059421E251 28.273468.56 0.43187797592954 22.637891.317 0.23281656090257 34.664220.767 0.75080933490349 28.264023035 0.37780681057459 28.213955035 0.37780618780654 22.21.93 V461 0.23275776279399 28.20.622.767 0.7507362676E469 2.20803588 4 0. 7772305714528 20.1976760597 0.27970688560257 34.19723588 4 0. 7747279280257 34.1228650597 0.23239639902954 22.132787.56 0.43137344211309 28.1071621830 0.27918943890654 22.6778760597 0.27928918800257 34.273869V461 0.23226527580654 22.677213.613 0.10825707930257 34.2639960461 0.37722759780257 34.2611V3.613 0.10819176102) 25321 V461 0.23216363652954 22.2474530597 0.23213957742954 22. 3379 V461 0.232641519674 3 -6. 187 2.56 0.4313240642E4 3 -6.3778820275 0.-50488053514 3 -6.-133290597 0.-0798E+524E528 20.-208700321 0.-7725727592954 22.-72001.317 0.1286-871873523 28.635315949( 0.es:1697739292450 46.199eV)774 01V300150545V)0 818859eV)0 0.8u )0 04551E+01 0.136545V)0 7708E+01 ( 34.115eV)0 0)0 5155097505 200412103.613 0.10814349370251 28.39.047.56 0.4311385946E521 28.472714035 0.377 3 2775E521 28.46389188 4 0.37713439060345 2004685700275 0.37713099691308 36.6596460461 0.3773295201E251 28.45.2450597 0.23212574017505 2004432160321 0.3141257335E46 2203432140275 0.3771088715E461 28.627891.317 0.23210782382) 5 200097341.317 0.2321556792E251 28.088757.56 0.43110155011619 2000736330597 0.2321006915E521 28.0734000461 0.37799315220654 22.674023035 0.37797205401309 28.667451.317 0.23296108779399 28.268156.767 0.75093773390257 34.650517.094 0.10.86229792954 22.6374650597 0.23285666742932 11.637311.317 0.2328469 452954 22.6370460461 0.37784423527257 34.0649730597 0.23281597660257 34.064204035 0.37776162660257 34.00772 035 0.37772909690654 22.197842.767 0.75070863661307 34.197283.613 0.10844410510654 22.1230850461 0.3773637667E349 28.697899035 0.37733799151309 28.297197.56 0.43132320102954 22. 8379588 4 0.37708296380654 22.6777000461 0.37728279270654 22.67769588 4 0.37705501630257 34.263939V461 0.23223316682) 62355V461 0.23220150342932 11.257483.613 0.10815539252954 22.24722 V461 0.23212957282) 38516.094 0.10.792270874 3 -6. 23156.767 0.750222397674 3 -6. 0760588 4 0.- 3295611E4 3 -6.-078970597 0.-0794591062954 22.-3.972.767 0.-7723747080654 22.-68462.094 0.1286-871873523 28.635315959( 0.es:1697739377980 46.199eV)774 01V308746545V)0 818859eV)0 0.8u )0 04551E+01 0.136545V)0 7708E+01 ( 34.115eV)0 0)0 717672E251 28.46.743.613 0.10814823060345 2004033360321 0.3141368824E521 28.47224 V461 0.2321358515E521 28.46396701 0.27913320337721 28.468252.094 0.10.13150370251 28.4537840275 0.37710857317505 200443987.56 0.431126+524E521 28.643410.767 0.7501220220E465 200637204035 0.377 204265E461 28.6277700275 0.37710502661308 36.088579.317 0.2323008865E521 28.0774530597 0.2321005352E251 28.073357.56 0.43196401447507 34.267232.094 0.10.96021602) 062129.094 0.10.94710380257 34.0597720 0.13494014702) 050583.613 0.10892890250257 34.059277.56 0.43193019460347 34.6417680597 0.23289381040349 28.643322.094 0.23288422317257 34.043056.767 0.75087894552954 22.63791 V461 0.23286174602) 037449035 0.37789198630257 34.0645950597 0.23272085162954 22.197613.094 0.10.71359940349 28.192418.317 0.23240641520654 22.118059.317 0.23236430662954 22.2979130661 0.37733304847507 34.29.0630597 0.23231581320654 22.683322.094 0.23230336960257 34.287055.767 0.75027149230349 28.271388.56 0.43126917820654 22.67732588 4 0.37706275080654 22.6775950597 0.23217828780654 22.2438510597 0.23216152142954 22. 473950597 0.232114245 2) 38109035 0.3779652153E4 3 -6. 23627.56 0.4315417780E4 2 -6.+011470597 0.-079419227E4 3 -6.-773860597 0.-0718159560257 34.-479420275 0.-5021219500257 34.-5977501 0.1286-871873523 28.635315969( 0.es:1697739463511 46.199eV)774 013.08746545V)0 818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 5506560345 2004231960461 0.37735363847505 2004108070321 0.31413688230255 20067724 V461 0.23213585147505 20066.96701 0.27913320347505 20066.252.094 0.10.13150370251 28.4537840275 0.37710857317505 200443987.56 0.431126+524E521 28.643410.767 0.7501220220E465 200637204035 0.377 204265E461 28.6277700275 0.37710502661308 36.088579.317 0.2323008865E521 28.0774530597 0.2321005352E251 28.073357.56 0.43196401390257 34.667232.094 0.10.96021690257 34.667129.094 0.10.94710317257 34.0597720 0.1349401467E349 28.050583.613 0.10892889990257 34.650277.56 0.43193019539399 28.6417680597 0.23289381290257 34.643322.094 0.23288422300257 34.244056.767 0.75087894652954 22.63791 V461 0.23286174402) 037449035 0.37789198830257 34.064593.094 0.10.72085090654 22.197613.094 0.10.71359914528 20.197418.317 0.23240641520654 22.118059.317 0.23236430651309 28.2979130661 0.3773330483E507 34.29.0630597 0.23231581330257 34.68.322.094 0.23230336960257 34.287055.767 0.75027149211309 28.273388.56 0.43126917820654 22.67732588 4 0.37706275090654 22.6775950597 0.23217828752954 22.2478510597 0.23216152170257 34.2473950597 0.23211424590654 22.638109035 0.3779652144E4 3 -6. 23627.56 0.431541759274 2 -6.+011470597 0.-079419206E4 3 -6.-773860597 0.-0718159560257 34.-479420275 0.-5021219490349 28.-5977501 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7 09t Porin: 460 == CBrilliorunZont77ectmoesd8 098 Porin: 460 == CBrilliorunZont77ectmoesd8 09temratc! 0 pseudopotmeninalis not77 1100Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon104486E30 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre932015E4 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre98785704 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre10239274 - error( bfore)= 838287 -603 ( -04 1342109E-1 08error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.635315979( 0.es:1697739549042 46.199eV)774 063608746545V)0 818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 5822382) 5 20043105501 0.27915155097505 200412103.613 0.1081385946E521 28.472714035 0.377 3 2775E521 28.46389188 4 0.37713439060345 2004685700275 0.37713099691308 36.6596460461 0.3773295201E251 28.45.2450597 0.23212574017505 2004432160321 0.31412573347505 2004432140275 0.3771088715E461 28.627891.317 0.23210782382) 5 200097341.317 0.2321556792E251 28.088757.56 0.43110155011619 2000736330597 0.2321006915E521 28.0734000461 0.37799315220654 22.674023035 0.37797205390257 34.667451.317 0.23296108779399 28.268156.767 0.75093773390257 34.650517.094 0.10.86229801309 28.6394650597 0.23285666742932 11.637311.317 0.2328469 452954 22.6370460461 0.37784423530257 34.0649730597 0.23281597670257 34.064204035 0.3777616265E469 2.20872 035 0.37772909680257 34.197842.767 0.75070863661307 34.197283.613 0.10844410520349 28.1230850461 0.37736376682) 97899035 0.37733799151309 28.297197.56 0.43132320102954 22. 8379588 4 0.37708296380654 22.6777000461 0.37728279230349 28.27169588 4 0.37705501642954 22. 6.939V461 0.23223316682) 62355V461 0.23220150342932 11.257483.613 0.10815539252954 22.24722 V461 0.23212957290654 22.638516.094 0.10.792275274 3 -6. 23156.767 0.750222398374 3 -6. 0760588 4 0.- 329560874 3 -6.-078970597 0.-0794591050257 34.-3.972.767 0.-772374707E349 28.-68462.094 0.1286-871873523 28.635315989( 0.es:1697739635572 46.199eV)774 072708746545V)0 818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 638062E251 28.4485740275 0.37716203661308 36.4430V3.613 0.10814042190255 200487211.317 0.23213490470251 28.468710.767 0.75013489027251 28.4687060461 0.37733313460345 20046822 V461 0.232130 2580255 20065951 V461 0.23212792847505 20044389188 4 0.37712759797505 200643921.317 0.2321230915E461 28.63849 035 0.3773091239E46 220097694035 0.377 0911340255 200097694035 0.377 0613247505 200088882.767 0.75010512277721 28.0876060321 0.31410202247505 2000737621830 0.27910153090255 20027362 V461 0.2321059421E251 28.273468.56 0.43187797579399 28.237891.317 0.23281656110654 22.664220.767 0.75080933510654 22.664023035 0.37780681001309 28.619955035 0.37780618827257 34.01.93 V461 0.23275776227257 34.003522.767 0.7507362675E469 2.20803588 4 0. 7772305729399 28.1976760597 0.27970688529399 28.19723588 4 0. 7747279290654 22.1228650597 0.23239640011309 28.107787.56 0.43137344080654 22.1071621830 0.27918943900257 34.2738760597 0.27928918860257 34.273869V461 0.23226527570654 22.677213.613 0.10825707920654 22.6619960461 0.37722759780257 34.2611V3.613 0.10819176072954 22. 5321 V461 0.23216363690257 34.2474530597 0.23213957742954 22. 3379 V461 0.2326415317E4 3 -6. 187 2.56 0.4313240469E4 3 -6.3778820275 0.-50488053814 3 -6.-133290597 0.-0798E+524E528 20.-208700321 0.-7725727580654 22.-72001.317 0.1286-871873523 28.635315999( 0.es:1697739720103 46.199eV)774 0.1294390545V)0 818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 7354530255 20047.0760597 0.27916647247505 200459302.767 0.75014047370251 28.38422588 4 0.37713492582) 5 2004687150597 0.23213492582) 5 2004687150597 0.232134619 0345 200468632.317 0.232134619 0345 200468632.317 0.2321322921E251 28.45.999.317 0.23212676337721 28.6434940449 0.23212600907721 28.643289035 0.37711895580651 28.6031V3.613 0.1081596463E251 28.097837.613 0.1081596463E251 28.097837.613 0.1081582172E251 28.09244 V461 0.23210557238 39 2028272 V461 0.23210557238 39 2028272 V461 0.23210248560345 200077888.56 0.43181959130257 34.064302.317 0.23278260260347 34.61.2960461 0.37777311614954 22.01.0381569 0.37777311614954 22.01.0381569 0.37776983427257 34.00394 V461 0.23273531602) 008009035 0.37775127714528 20.19729 V461 0.23275127714528 20.19729 V461 0.23275321140349 28.1921360321 0.31448821890257 34.1342850461 0.37742810390257 34.11.649035 0.37740883602) 11.12588 4 0.37708634311309 28.2737920275 0.37726555220654 22.677223.094 0.10.26555200257 34.273223.094 0.10.2 259480257 34.261874V461 0.3772 259460257 34.261874V461 0.37718532872954 22. 530430661 0.37714381360257 34. 379130661 0.37714381350257 34. 379130661 0.377520541294 3 -6. 13423035 0.3773605487E4 3 -6.3779810597 0.-076064006E4 3 -6.-126500597 0.-076064016E4 3 -6.-126500597 0.-0727148820654 22.-723881569 0.1286-871873523 28.635311009( 0.es:1697739805634 46.199eV)774 0.1294390545V)0 818859eV)0 0.8u )0 04551E+018V308746545V)0 7708E+01 ( 34.115eV)0 0)0 7147782) 5 2004686621830 0.27916739930255 200459552.094 0.10.13846930255 200677682.767 0.75013789671619 200372524035 0.377 3 25211619 20036880401 0.27913494617255 200468721.317 0.23213441037721 28.4685750597 0.23213314160345 200468230.767 0.75013158127721 28.659669V461 0.3771249645E46 2203430050461 0.37731149327721 28.603339V461 0.23231145511301 28.603329035 0.377118e875E410 280097957.56 0.4311098621E251 28.09789 035 0.3773089633E251 28.0976510597 0.2321e87757E46 2200976000461 0.37730196637721 28.073747.56 0.43176840827257 34.0039100461 0.37776659160257 34.007862.767 0.75076131660257 34.007717.094 0.10.74751490257 34.632341.317 0.23274330317257 34.0 223.094 0.10.71626340349 28.1924970661 0.37771539190654 22.19746701 0.27970557261307 34.1972000461 0.37767594810654 22.18 394035 0.37748757480654 22.134268.56 0.43145334910654 22.1233360321 0.31444776450257 34.123022.767 0.75027476080654 22.677477.56 0.43127146700257 34.27338488 4 0.37727512730349 28.2713720 0.13425149272954 22. 6.8440275 0.377245 7152954 22. 6.691.317 0.23221470362954 22.2528421569 0.377144683 2) 389370661 0.377918976874 3 -6. 23501.317 0.232439893494 3 -6. 13197.56 0.431371598294 3 -6. 13011V461 0.-141210626E4 3 -6.-77329035 0.- 679183324 3 -6.-1384 V461 0.-3228004030257 34.-726201569 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7 301emratc! 0 pseudopotmeninalis not77 1102emratc! 0 pseudopotmeninalis not77 110 78rillou i71104Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon193386E30 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre202846030 - er 2) bfore)= 838287 -603 ( -04 1342109E-1 08error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre205950030 - er 2) bfore)= 838287 -603 ( -04 1213163E-1 08error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre193939030 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.635313019( 0.es:1697749665216 46.199eV)774 0545V)0 51294390818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 6739930255 200459552.094 0.10.1446325E521 28.49.357.56 0.43113846930255 200677682.767 0.75013789671619 200372524035 0.377 3 25147505 20066.80401 0.27913494660345 200468721.317 0.23213441037721 28.4685750597 0.23213314160345 200468230.767 0.75013158127721 28.659669V461 0.3771249646E521 28.4430050461 0.3773114925E521 28.403339V461 0.23231145511301 28.603329035 0.377118e881E251 28.097957.56 0.4311098621E251 28.09789 035 0.3773089633E251 28.0976510597 0.2321e87757E46 2200976000461 0.37730196637721 28.073747.56 0.43176840837257 34.0039100461 0.37776659102) 008862.767 0.75076131802) 008717.094 0.10.74751480654 22.608341.317 0.23274330302) 008223.094 0.10.71626361307 34.1974970661 0.37771539061307 34.19746701 0.27970557261307 34.1972000461 0.37767594780257 34.18 394035 0.37748757510654 22.134268.56 0.43145334947507 34.1233360321 0.31444776450257 34.123022.767 0.75027476072954 22. 73477.56 0.43127146711309 28.27338488 4 0.37727512720654 22.6773720 0.13425147714528 20. 6.843.613 0.108245 8714528 20. 6.691.317 0.23221470342932 11.2578421569 0.377144683 2) 389370661 0.3779189754E4 3 -6. 23501.317 0.232439894824 3 -6. 13197.56 0.431371599594 3 -6. 13011V461 0.-141210625E4 3 -6.-77329035 0.- 679183514 3 -6.-1384 V461 0.-3228004030257 34.-726201569 0.1286-871873523 28.635313029( 0.es:1697749752737 46.199eV)774 05129439051294390818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 6176227258 36.44301 V461 0.23214271347505 20068.8350597 0.23213891971619 2003725850597 0.23213891971619 2003725850597 0.23213764160345 20047945401 0.27913392547505 20066.43 V461 0.23213353557505 20066.337.613 0.1081314171E251 28.45.761.317 0.2321314171E251 28.45.761.317 0.2321252788E00 20643090.767 0.7501 091197505 200607181.767 0.7501 091197505 200607181.767 0.75010896160345 2000926500597 0.75010866800345 2000925700275 0.37710866790345 2000925700275 0.37710851500345 200092529035 0.37712230370251 28.0778381569 0.37777496282) 01.0881569 0.37777496282) 01.0881569 0.37776866479399 28.20.917.094 0.10.76319227257 34.0037680597 0.23275722887257 34.00360588 4 0. 777258275E469 2.1927510597 0.23270514129399 28.1971881569 0.37770514119399 28.1971881569 0.37768263302) 1885760321 0.31448315602) 1311470597 0.31446282730349 28.123594035 0.37742721380257 34.11.3530597 0.23228327552954 22.67770 V461 0.23227389500257 34.273451.317 0.23227389490257 34.273451.317 0.23225464072954 22. 6.929035 0.377219309 0349 28.25.9680597 0.232219309 0349 28.25.9680597 0.23214398430257 34.63e918.317 0.232919271574 3 -6. 23501.317 0.232919271174 3 -6. 23501.317 0.-079818641E4 3 -6.-77277.56 0.-079818644E4 3 -6.-77277.56 0.-07654941294 3 -6.-137820275 0.-5027718614528 20.-72543.613 0.1286-871873523 28.635313039( 0.es:1697749836267 46.199eV)774 0.129439051294390818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 50659 0345 200404997.56 0.43114545837721 28.487099.317 0.23213833297505 2006726430661 0.37713709691619 2003773060461 0.37733709680259 2003773060461 0.37733354517255 200468191.317 0.2321320946E521 28.4579450597 0.2321320943E521 28.4579450597 0.2321275672E251 28.6439930597 0.2321261918E00 20643339V461 0.23235964540255 2000978360321 0.31415455147505 2000925660321 0.31415455127505 2000925660321 0.3141572663E251 28.097189035 0.37710550777721 28.087710.767 0.75010550757721 28.087710.767 0.7501029148900 200880050461 0.37782425090257 34.664429035 0.37779349979399 28.21.5920275 0.37779349879399 28.21.5920275 0.37778276530257 34.019302.767 0.75054547704528 20.2on966.317 0.23274455037257 34.003262.767 0.75070498979399 28.197184.767 0.75070498969399 28.197184.767 0.75070448979399 28.1971700275 0.37748021320654 22.13106701 0.27944681080257 34.12215 V461 0.23238238920654 22.17740588 4 0.37708897720654 22.6778650449 0.23228266090654 22.677694035 0.37728266050654 22.677694035 0.37723416090654 22.6673720 0.13423416040654 22.6673720 0.13419311640954 22. 5325501 0.27914042030257 34.63e821.317 0.23214041990257 34.63e821.317 0.232927500724 3 -6. 23469V461 0.-50479345494 2 -6.-0.1300597 0.-075831980E4 3 -6.-13587.56 0.-075832016E4 3 -6.-12587.56 0.-0726864060257 34.-773101569 0.1286-871873523 28.635313049( 0.es:16977499217989= 199eV)779 0.129439051294390818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 52e881E251 28.4173860597 0.23214019657505 200681150V461 0.37713987182) 5 200487061.317 0.23213672691619 2003772060461 0.37733562482) 5 2004689060461 0.37733232470251 28.4680090597 0.27912864391308 36.6595060461 0.37732863670251 28.45300501 0.27912755897505 20064399188 4 0.37712391827721 28.638722.767 0.7501083105E410 2800974730597 0.23210826040255 200097459.317 0.2321049 477721 28.087560.767 0.75010379260345 2000872440275 0.3771025972E251 28.07391 V461 0.23210154037721 28.0736370661 0.37730091060345 200077459.317 0.23288165162954 22.637991.317 0.23284276310654 22.664933035 0.37782127890257 34.664376035 0.3778088264E257 34.064009035 0.37780533714954 22.01.9150597 0.23274351027257 34.003232.317 0.23274345402) 0082370661 0.37772480890654 22.197723035 0.37770677329399 28.197232.094 0.10.46694500257 34.1237060461 0.37741761540349 28.11.3650449 0.2323559813E507 34.29.4150597 0.23229820447507 34.2081150597 0.23229215500257 34.273952.767 0.75027497920654 22.677483.613 0.10826096 20654 22.677101.317 0.23221819380257 34.2539370661 0.37738773390257 34.2479450597 0.23217751362954 22.247830.767 0.75013555930257 34.63e553035 0.377854037024 3 -6. 23324035 0.37724 518904 2 -6.+015660597 0.-07467176294 3 -6.-132710597 0.-0710291 20654 22.-208000321 0.-7725454060257 34.-68924035 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7 105 78rillou i71106 78rillou i7110t Porin: 460 == CBrilliorunZont77ectmoesd8 108Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon99986004 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre15995274 - error( bfore)= 838287 -603 ( -04 1342109E-1 08error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre98479704 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre105836430 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.635313059( 0.es:16977530073299= 199eV)779 01V30015051294390818859eV)0 0.8u )0 04551E+01 0.136545V)0 7708E+01 ( 34.115eV)0 0)0 5143961308 36.413209035 0.37714369347505 200697101.317 0.2321389394E521 28.4728090597 0.27913667991619 2003771V3.613 0.1081 5597505 2006695330597 0.2321312523E521 28.4577160321 0.31412941680255 2006592160321 0.3141263368E00 206433790597 0.27912426782) 5 2006388150597 0.23212e8952E251 28.62789 V461 0.2321072765E251 28.097194035 0.377 062171E251 28.0879030597 0.23210039747505 200073322.767 0.7501000581E251 28.27322588 4 0.37799042302) 068951.317 0.23297220520349 28.66745588 4 0.37796222390349 28.667184.767 0.75093882350257 34.0595470597 0.31489164520349 28.2422630597 0.31486011370257 34.6394050461 0.37785212842932 11.6371881569 0.37784359272954 22.664956.767 0.75079387201309 28.6196030597 0.23276336560257 34.0077720 0.13473530927257 34.003009035 0.3777 108829399 28.197352.767 0.75043995230349 28.11.9720 0.13438604702) 1075050461 0.37732359350257 34.68.8050461 0.37731041011309 28.68.4470597 0.31429497030257 34.687027.56 0.43128601211309 28.273783.613 0.10826779640954 22. 7328488 4 0.37721512+02) 25785401 0.27920742802) 2576440275 0.37717603490257 34.247790.767 0.7501 369 11309 28.230514.767 0.750783377574 3 -6. 23132.317 0.2326794463E- 2 -6.+011850597 0.-773154059E4 3 -6.-778560597 0.-071432524E528 20.-3789 V461 0.-7723466030257 34.-64385.767 0.1286-871873523 28.63531 069( 0.es:16977530928599= 199eV)779 01V30874651294390818859eV)0 0.8u )0 04551E+01 0.136545V)0 7708E+01 ( 34.115eV)0 0)0 5391282) 5 20041688101 0.27915 55611619 2004165130661 0.37713767360345 2004794630597 0.23213695850345 200479269V461 0.37713293060345 2004681730597 0.2321312713E521 28.457721.317 0.2321291216E521 28.4571360321 0.3141270495E46 2203435720 0.13412067691619 2003278381569 0.37711949500345 200327517.094 0.10.10491047505 20008854 V461 0.2321025601E251 28.2739090597 0.27910060850345 200073377.56 0.43197669379399 28.268577.56 0.43195615979399 28.268017.56 0.431954 5837257 34.05.964.767 0.75092878011309 28.650274.767 0.75092203337257 34.05.090.767 0.75090477452954 22.643522.767 0.75090246592954 22.64355 V461 0.23288637452954 22.643120.767 0.75088397130257 34.044054.767 0.75084235972954 22.664922.094 0.2328128476E469 2.223119035 0.37772620340349 28.192761.317 0.23271777904528 20.197532.094 0.10.40309490257 34.177969.317 0.2323614941E507 34.29.837.613 0.10835522072954 22. 936660597 0.27932582490257 34.28.8660597 0.27927688760257 34.27353588 4 0. 7727599780257 34.273510.767 0.75026814380954 22. 73297.56 0.43124555252954 22. 6.68101 0.2791964397E257 34.2523450597 0.23218440880257 34.253018.317 0.2329471458E4 3 -6.328577.56 0.431815816274 3 -6. 231V3.613 0.1089249561430 1365250597 0.-773420697E4 3 -6.-77387.56 0.-079788675E469 2.-4.867.56 0.-0720941430257 34.-526981569 0.1286-871873523 28.635311079( 0.es:1697753978390 46.199eV)774 013.0874651294390818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 6636080655 200459269V461 0.37715391277721 28.41688101 0.27913767350345 2004794630597 0.23213695850345 200479269V461 0.37713293060345 2004681730597 0.2321312713E521 28.457721.317 0.2321291216E521 28.4571360321 0.3141270495E46 2203435720 0.13412067691619 2003278381569 0.37711949500345 2003275160321 0.31415491047505 20008854 V461 0.2321025601E251 28.2739090597 0.27910060850345 200073377.56 0.43197669379399 28.268577.56 0.4319561596E399 28.268017.56 0.431954 5827257 34.05.964.767 0.75092877780654 22.250274.767 0.7509220334E257 34.05.090.767 0.75090477692954 22.643522.767 0.75090246620349 28.24255 V461 0.23288637452954 22.643120.767 0.75088397140349 28.643054.767 0.75084236010654 22.664922.094 0.23281284780654 22.064119035 0.37772620340349 28.192761.317 0.23271777904528 20.197532.094 0.10.40309510654 22.177969.317 0.23236149402) 29.837.613 0.1083552209E954 22. 936660597 0.27932582430257 34.6878660597 0.27927688760257 34.27353588 4 0. 7727599780257 34.273510.767 0.75026814390654 22.677297.56 0.43124555362954 22.26.68101 0.2791964397E257 34.2523450597 0.23218440862954 22.252018.317 0.2329471443E4 3 -6.328577.56 0.431815821174 3 -6. 231V3.613 0.1089250870430 1365250597 0.-773420658E4 3 -6.-77387.56 0.-079788674E528 20.-4.867.56 0.-0720941420654 22.-526981569 0.1286-871873523 28.635311089( 0.es:1697753263921 46.199eV)774 06360874651294390818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 591701E251 28.437313.613 0.10815679597505 200423667.56 0.4311389393E521 28.4728090597 0.27913667991619 2003771V3.613 0.1081 5611619 2006695330597 0.23213125227721 28.6597160321 0.31412941691308 36.6592160321 0.3141263368E00 206433790597 0.27912426782) 5 2006388150597 0.23212e8952E251 28.62789 V461 0.2321072765E251 28.097194035 0.377 062171E251 28.0879030597 0.23210039747505 200073322.767 0.7501000581E251 28.27322588 4 0.37799042330257 34.068951.317 0.23297220520349 28.66745588 4 0.37796222430257 34.068184.767 0.75093882327257 34.05.5470597 0.31489164579399 28.2422630597 0.31486011370257 34.6394050461 0.3778521375E469 2.2371881569 0.377843583 2) 6649550597 0.23279387162954 22.6196030597 0.2327633655E469 2.2087720 0.1347353095E469 2.208009035 0.3777 108829399 28.197352.767 0.75043995220654 22.1189720 0.13438604710654 22.1775050461 0.37732359380257 34.28.8060597 0.27931041002954 22. 834470597 0.31429497011309 28.68.027.56 0.43128601200257 34.273783.613 0.10826779630349 28.27128488 4 0.37721511990257 34.65785401 0.27920742762954 22.2526440275 0.37717603452954 22.247790.767 0.7501 369 50257 34. 37514.767 0.750783381074 3 -6. 23132.317 0.2326794644E4 2 -6.+011850597 0.-77315407294 3 -6.-778560597 0.-071432524E528 20.-3789 V461 0.-7723466020654 22.-64385.767 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7 10temratc! 0 pseudopotmeninalis not77 1110emratc! 0 pseudopotmeninalis not77 1111emratc! 0 pseudopotmeninalis not77 1112Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon95529004 - error( bfore)= 838287 -603 ( -04 1342109E-1 08error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre91034524 - error( bfore)= 838287 -603 ( -04 1213163E-1 08error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre97828104 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre182666E30 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.635313099( 0.es:1697753349451 46.199eV)774 07270874651294390818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 6280370251 28.443301.317 0.23215956580651 28.437422.767 0.75014019657505 200681150V461 0.37713672691619 2003772060461 0.37733562460345 2004689060461 0.37733232482) 5 2004680090597 0.27912864391308 36.6595060461 0.37732863670251 28.45300501 0.27912755897505 20064399188 4 0.37712391827721 28.638722.767 0.7501083105E410 2800974730597 0.23210826040255 200097459.317 0.2321049 457721 28.087560.767 0.75010379260345 2000872440275 0.3771025971E251 28.27391 V461 0.23210154050345 2000736370661 0.3773009105E521 28.077459.317 0.23288165162954 22.637991.317 0.2328427635E469 2.264933035 0.37782127890257 34.664376035 0.37780882627257 34.064009035 0.37780533762954 22.6199150597 0.23274351037257 34.003232.317 0.23274345402) 0082370661 0.37772480904528 20.197723035 0.37770677334528 20.197232.094 0.10.46694520349 28.1237060461 0.3774176155E469 2.11.3650449 0.23235598147507 34.29.4150597 0.23229820362954 22.2081150597 0.23229215490257 34.273952.767 0.75027497940954 22. 73483.613 0.10826096 90257 34.273101.317 0.2322181937E257 34.2529370661 0.37738773420654 22.2479450597 0.23217751300654 22.247830.767 0.75013555960257 34. 37553035 0.377854046424 3 -6. 23324035 0.37724 542304 2 -6.+015660597 0.-07467175394 3 -6.-132710597 0.-0710291 14528 20.-208000321 0.-772545404E528 20.-68924035 0.1286-871873523 28.635313109( 0.es:1697753434982 46.199eV)774 0.129439051294390818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 63166 0345 2004434000461 0.37714545847505 20068.099.317 0.23213833311619 2006726430661 0.37713709691619 2003773060461 0.37733709691619 2003773060461 0.37733354557505 20066.194035 0.377 320943E521 28.4579450597 0.2321320942E521 28.4579450597 0.23212756717505 2004439930597 0.2321261918E00 20643339V461 0.23235964540255 2000978360321 0.31415455147505 2000925660321 0.31415455147505 2000925660321 0.3141572663E251 28.097189035 0.37710550757721 28.087710.767 0.75010550757721 28.087710.767 0.7501029148900 200880050461 0.377824250 2) 664429035 0.37779349962954 22.6195920275 0.37779349932954 22.6195920275 0.37778276527257 34.01.302.767 0.75054547679399 28.20.966.317 0.23274454987257 34.003262.767 0.75070499004528 20.197184.767 0.75070498979399 28.197184.767 0.75070448940349 28.1921700275 0.37748021310654 22.13406701 0.27944681170257 34.12215 V461 0.23238238837257 34.17740588 4 0.37708897711309 28.2738650449 0.23228266111309 28.273694035 0.37728266071309 28.273694035 0.37723416072954 22. 6.3720 0.13423416032954 22. 6.3720 0.13419311702) 25725501 0.27914042030257 34.63e821.317 0.23214042030257 34.63e821.317 0.232907392024 3 -6. 23469V461 0.-50479343494 2 -6.-0.1300597 0.-075832017E4 3 -6.-13587.56 0.-075832022E4 3 -6.-12587.56 0.-0726864060257 34.-773101569 0.1286-871873523 28.635313119( 0.es:1697753520513 46.199eV)774 0.129439051294390818859eV)0 0.8u )0 04551E+018V308746545V)0 7708E+01 ( 34.115eV)0 0)0 7488382) 5 200472589035 0.37716176227258 36.44301 V461 0.23213891971619 2003725850597 0.23213891971619 2003725850597 0.23213764160345 20047945401 0.27913392547505 20066.43 V461 0.23213353557505 20066.337.613 0.1081314171E251 28.45.761.317 0.2321314171E251 28.45.761.317 0.2321252788E00 20643090.767 0.7501 091197505 200607181.767 0.7501 091187505 200607181.767 0.7501089605E410 2800976500597 0.7501086681E251 28.0975700275 0.37710866790345 2000925700275 0.37710851611619 200092529035 0.37712230370251 28.0778381569 0.37777496301309 28.6190881569 0.37777496291309 28.6190881569 0.37776866487257 34.003917.094 0.10.76319247257 34.0037680597 0.23275722879399 28.20.60588 4 0. 7772582734528 20.1977510597 0.23270514129399 28.1971881569 0.37770514119399 28.1971881569 0.37768263310654 22.18 5760321 0.31448315510654 22.1341470597 0.31446282870257 34.122594035 0.37742721390257 34.11.3530597 0.23228327571309 28.27370 V461 0.23227389500257 34.273451.317 0.23227389450257 34.273451.317 0.23225464080257 34.261929035 0.37721930990257 34.6579680597 0.23221930960257 34.6579680597 0.23214398430257 34.63e918.317 0.232919270274 3 -6. 23501.317 0.232919264794 3 -6. 23501.317 0.-079818558E4 3 -6.-77277.56 0.-07981859274 3 -6.-77277.56 0.-07654940514 3 -6.-137820275 0.-5027718600257 34.-72543.613 0.1286-871873523 28.635313129( 0.es:1697764384585 46.199eV)774 0545V)0 .1294390818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 6647247505 200459302.767 0.75014047370251 28.38422588 4 0.37713877482) 5 200473763.613 0.1081 92582) 5 2004687150597 0.23213492572) 5 2004687150597 0.23213461960345 200468632.317 0.23213461960345 200468632.317 0.2321322921E251 28.45.999.317 0.23212676337721 28.6434940449 0.23212600907721 28.643289035 0.37711895580651 28.6031V3.613 0.1081596463E251 28.097837.613 0.1081596463E251 28.097837.613 0.1081582172E251 28.09244 V461 0.23210557238 39 2028272 V461 0.23210557238 39 2028272 V461 0.23210248560345 200077888.56 0.43181959127257 34.064302.317 0.23278260127257 34.01.2960461 0.37777311627257 34.01.0381569 0.37777311627257 34.01.0381569 0.37776983537257 34.00394 V461 0.23273531637257 34.003009035 0.37775127704528 20.19729 V461 0.23275127704528 20.19729 V461 0.23275321140349 28.1921360321 0.31448821940349 28.1342860321 0.31442810380257 34.11.649035 0.37740883602) 11.12588 4 0.37708634330349 28.2717920275 0.37726555200257 34.273223.094 0.10.26555111309 28.273223.094 0.10.2 259572954 22. 6.874V461 0.3772 259480257 34.261874V461 0.37718532880257 34.2530430661 0.37714381350257 34. 379130661 0.37714381350257 34. 379130661 0.377520540594 3 -6. 13423035 0.377360548174 3 -6. 779810597 0.-07606401414 3 -6.-136500597 0.-07606401814 3 -6.-136500597 0.-0727148820654 22.-723881569 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7 11 78rillou i71114 78rillou i71115 78rillou i71116Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon201656E30 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre204347E30 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre19444824 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre99353004 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.635313139( 0.es:1697764465616 46.199eV)774 051294390.1294390818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 63166 0345 2004434000461 0.37714545847505 20068.099.317 0.23213833311619 2006726430661 0.37713709691619 2003773060461 0.37733709691619 2003773060461 0.37733354557505 20066.194035 0.377 320943E521 28.4579450597 0.2321320942E521 28.4579450597 0.23212756717505 2004439930597 0.2321261918E00 20643339V461 0.23235964540255 2000978360321 0.3141545513E251 28.0975660321 0.31415455127505 2000925660321 0.3141572665E251 28.097189035 0.37710550777721 28.087710.767 0.75010550767721 28.087710.767 0.7501029148900 200880050461 0.377824250 2) 664429035 0.37779349982) 01.5920275 0.37779349942) 01.5920275 0.37778276491309 28.619302.767 0.75054547690257 34.632966.317 0.23274454990257 34.632262.767 0.75070499004528 20.197184.767 0.75070498984528 20.197184.767 0.75070448934528 20.1971700275 0.37748021130257 34.13406701 0.27944681211309 28.12215 V461 0.2323823895E469 2.17740588 4 0.37708897730349 28.2718650449 0.23228266111309 28.273694035 0.37728266101309 28.273694035 0.37723416052954 22. 6.3720 0.13423415990257 34.66.3720 0.13419311711309 28.25725501 0.27914042072954 22. 3e821.317 0.23214042022954 22. 3e821.317 0.232907387224 3 -6. 23469V461 0.-50479312024 2 -6.-0.1300597 0.-075832021E4 3 -6.-13587.56 0.-075832021E4 3 -6.-13587.56 0.-0726864060257 34.-773101569 0.1286-871873523 28.635313149( 0.es:1697764551146 46.199eV)774 0.1294390.1294390818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 5809971619 200431021.317 0.23215809971619 200431021.317 0.23213868671619 200372739.317 0.23213868671619 200372739.317 0.23213868661619 200372739.317 0.2321350941E505 200468761.317 0.2321292252E521 28.457164.317 0.2321292252E521 28.457164.317 0.2321292252E521 28.457164.317 0.23212676060345 2004434940449 0.23210640691619 20008795501 0.27910640691619 20008795501 0.27910640681619 20008795501 0.2791047041E251 28.087494035 0.377 047040E251 28.087494035 0.377 047040E251 28.087494035 0.377 037826E251 28.087241.317 0.23283827922) 66489188 4 0.37783827912) 66489188 4 0.37783827912) 66489188 4 0.37778909072954 22.6194720 0.13476904479399 28.20.9270 0.13476904247257 34.0039270 0.13470827561307 34.1972730 0.13470827561307 34.1972730 0.13470827551307 34.1972730 0.13445949870257 34.12250501 0.27945949850257 34.12250501 0.27934538772954 22. 9.399.317 0.23229676562954 22.208075.317 0.23229676562954 22.208075.317 0.23229676562954 22.208075.317 0.2322.123960257 34.657939V461 0.2322.123960257 34.657939V461 0.2322.123950257 34.657939V461 0.23212821860257 34. 37489V461 0.23212821850257 34. 37489V461 0.23212821840257 34. 37489V461 0.-07515039814 3 -6.-13402V461 0.-07515042514 3 -6.-13402V461 0.-07515042614 3 -6.-13402V461 0.-0726011540349 28.-720781569 0.1286-871873523 28.635311159( 0.es:1697764636677 46.199eV)774 0.1294390.1294390818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 597872E251 28.437481.767 0.75014767227258 36.407184.767 0.75013929371619 20037290401 0.27913847238 39 20677681.317 0.23213670777721 28.377200.767 0.7501356363E521 28.45754 V461 0.2321302543E521 28.45744501 0.27912770177721 28.34975201 0.27912586297505 20064324901 0.27912586297505 20064324901 0.27910578647505 2000887860597 0.23210578647505 2000887860597 0.2321039020E251 28.0872730597 0.23210221670251 28.0778150597 0.23210131211619 2000735140275 0.37710072870251 28.0774070275 0.37710072870251 28.0774070275 0.3778927264E257 34.0432V3.613 0.1088927264E257 34.0432V3.613 0.10886174730349 28.63945201 0.27980913602) 064018.317 0.23280290232954 22.61984 V461 0.23276242927257 34.003747.56 0.43172989004528 20.197861.317 0.23272989004528 20.197861.317 0.23271439604528 20.197442.767 0.75045502947507 34.12338101 0.27943212422) 11.759.317 0.23230958280257 34.28.424035 0.37730780450257 34.284376035 0.37730233770257 34.2841730597 0.23230233760257 34.2841730597 0.23225913220654 22.677051.317 0.23221399450257 34.657823035 0.37721399450257 34.657823035 0.37715676460257 34.2422660321 0.31415706990257 34.62.9140275 0.37710706980257 34.62.9140275 0.-774082897E4 3 -6.-13111V461 0.-144082898E4 3 -6.-13111V461 0.-149540058E4 3 -6.-225960597 0.-0724596361307 34.-6.693.613 0.1286-871873523 28.635313169( 0.es:16977647222089= 199eV)779 01V300150.1294390818859eV)0 0.8u )0 04551E+01 0.136545V)0 7708E+01 ( 34.115eV)0 0)0 5250711619 200416500.767 0.75015065530255 2004019960461 0.37714294870251 28.384899.317 0.2321391442E521 28.471863.317 0.2321391442E521 28.471863.317 0.23213436080655 2006695621830 0.27913118947505 20065.677.56 0.43112779997505 2006439760597 0.27912.13282) 5 2003371530597 0.27912.13282) 5 2003371530597 0.2791054140E251 28.0876850597 0.2321054140E251 28.0876850597 0.2321019111E251 28.273732.317 0.23297600317257 34.064559.317 0.23296987361307 34.064394035 0.37796930447507 34.0643760597 0.27996930447507 34.0643760597 0.27993447962954 22.654429035 0.37793447962954 22.654429035 0.37789442260347 34.6433381569 0.37784191702) 0649100461 0.37784176022) 6649060461 0.3777683 727257 34.003909035 0.3777683 727257 34.003909035 0.37775356679399 28.20.494035 0.37772248004528 20.197662.767 0.75043365640349 28.11.800.767 0.75042292129399 28.10.964.767 0.75032711627257 34. 87901.317 0.23230727860257 34.2843621830 0.27919631411309 28.68.063.317 0.23219631401309 28.68.063.317 0.23217190530349 28.271399.317 0.2322773497E257 34.2529140275 0.3772773497E257 34.2529140275 0.377.1211860257 34. 44956.767 0.750835386424 3 -6. 232730597 0.232835385724 3 -6. 232730597 0.-07279275074 3 -6.-777600597 0.-07279275274 3 -6.-777600597 0.-0713535810654 22.-376830597 0.-0722625090257 34.-6.157.56 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7 11t Porin: 460 == CBrilliorunZont77ectmoesd8 118 Porin: 460 == CBrilliorunZont77ectmoesd8 11temratc! 0 pseudopotmeninalis not77 1120Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon1 108274 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre99774004 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre86659404 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre92837804 - error( bfore)= 838287 -603 ( -04 1342109E-1 08error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.635313179( 0.es:16977648077389= 199eV)779 01V308746.1294390818859eV)0 0.8u )0 04551E+01 0.136545V)0 7708E+01 ( 34.115eV)0 0)0 52089 0345 2004173860597 0.23214821130255 200401331.317 0.2321388894E521 28.472794.317 0.2321388894E521 28.472794.317 0.23213224597505 20065.9860597 0.23213065970251 28.45355501 0.27913021940341 28.4574390597 0.27912847897505 200643961.317 0.2321.136970251 28.423210.767 0.7501.136970251 28.423210.767 0.75010434991619 20008739 035 0.37730434991619 20008739 035 0.37730091940341 28.0774621830 0.27910091940341 28.0774621830 0.27997978614528 20.2686621830 0.27993505837257 34.05.44501 0.27992875362954 22.250273.613 0.108926783 2) 659219035 0.377891680 2) 642264035 0.37789168042) 642264035 0.37788371479399 28.24.0470597 0.31488297152954 22.24.0270 0.13489500180654 22.0641780 0.1348950016E469 2.223177.56 0.43174264779399 28.20.209035 0.37773212219399 28.197922.094 0.23239902690257 34.1018V V461 0.23237467037257 34.17719 035 0.37735550011309 28.69767501 0.27934907627257 34. 97499.317 0.23229112960257 34.677922.094 0.23229112850257 34.677922.094 0.23223 79532954 22. 6.49 V461 0.23222176272954 22. 6.03588 4 0. 7722176147507 34.26.03401 0.27920893200257 34.2576850597 0.232667197474 3 -6. 138160321 0.314667196474 3 -6. 138160321 0.-07973724074 3 -6.-774730597 0.-07973726074 3 -6.-774730597 0.-079707216E469 2.-4.6460597 0.-072013035E469 2.-594720 0.1286-871873523 28.635313189( 0.es:16977648932699= 199eV)779 013.08746.1294390818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 5208961308 36.4133860597 0.23214821130255 200401331.317 0.2321388894E521 28.472794.317 0.2321388894E521 28.472794.317 0.23213224611619 20065.9860597 0.23213065970251 28.45355501 0.27913021940341 28.4574390597 0.27912847897505 200643961.317 0.2321.136960345 200423210.767 0.7501.136960345 200423210.767 0.75010434991619 20008739 035 0.37730434991619 20008739 035 0.37730091940341 28.0774621830 0.27910091940341 28.0774621830 0.27997978579399 28.2686621830 0.27993507011309 28.6504450597 0.23292873170257 34.2502721830 0.279926793 2) 659220.767 0.75089168079399 28.242264035 0.37789168069399 28.242264035 0.37788371479399 28.24.0470597 0.31488297152954 22.24.0270 0.13489500180654 22.0641780 0.1348950016E469 2.223177.56 0.43174264787257 34.003209035 0.37773212229399 28.197922.094 0.23239902702) 1078V V461 0.2323746704E257 34.17719 035 0.37735549911309 28.69767501 0.2793490769E954 22. 93499.317 0.23229112980257 34.273922.094 0.2322911297E257 34.277922.094 0.23223 79527257 34. 6.49 V461 0.23222176152954 22. 6.03401 0.27922176152954 22. 6.03401 0.27920893211309 28.2576850597 0.232667202574 3 -6. 138160321 0.314667198574 3 -6. 138160321 0.-07973726574 3 -6.-774730597 0.-07973731574 3 -6.-774730597 0.-079707215E469 2.-4.6460597 0.-072013035E469 2.-594720 0.1286-871873523 28.635313199( 0.es:1697764978800 46.199eV)774 063608746.1294390818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 648491E251 28.4478V V461 0.232 5821980651 28.437054.767 0.75014294882) 5 200487899.317 0.2321391442E521 28.471863.317 0.23213436097505 2006695621830 0.27913118947505 20065.677.56 0.4311292023E521 28.45715 V461 0.2321277998E00 206439760597 0.27912.13282) 5 2003371530597 0.27912.13282) 5 2003371530597 0.2791054140E251 28.0876850597 0.2321054140E251 28.0876850597 0.2321019111E251 28.273732.317 0.23297600232954 22.664559.317 0.23296987447507 34.064394035 0.37796930447507 34.0643760597 0.27996930282) 0643760597 0.27993448127257 34.054429035 0.37793447977257 34.054429035 0.37789442260347 34.6433381569 0.37784191702) 0649100461 0.37784176022) 6649060461 0.3777683 737257 34.003909035 0.3777683 737257 34.003909035 0.37775356660257 34.007494035 0.37772248019399 28.197662.767 0.75043365661307 34.11.800.767 0.75042292137257 34.177964.767 0.75032711627257 34. 87901.317 0.23230727790257 34.28.3621830 0.27919631470257 34.284063.317 0.23219631401309 28.68.063.317 0.23217190530349 28.271399.317 0.2322773497E257 34.2529140275 0.3772773497E257 34.2529140275 0.377.1211880257 34.244956.767 0.750835386524 3 -6. 232730597 0.232835385624 3 -6. 232730597 0.-07279271774 3 -6.-777600597 0.-07279271874 3 -6.-777600597 0.-0713535800257 34.-376830597 0.-072262507E257 34.-6.157.56 0.1286-871873523 28.635313209( 0.es:169777.064330 46.199eV)774 072708746.1294390818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 597871E251 28.437481.767 0.75015427991619 20041398101 0.27913929371619 20037290401 0.27913929371619 20037290401 0.27913670761619 200372200.767 0.75013563647505 20065.54 V461 0.2321302542E521 28.45744501 0.27912770177721 28.34975201 0.27912586297505 20064324901 0.27912586297505 20064324901 0.27910578657721 28.0877860597 0.23210578657721 28.0877860597 0.2321039020E251 28.0872730597 0.23210221670251 28.0778150597 0.23210131211619 2000735140275 0.37710072870251 28.0774070275 0.37710072870251 28.0774070275 0.3778927264E257 34.0432V3.613 0.1088927263E257 34.0432V3.613 0.10886174742932 11.63745201 0.27980913627257 34.064018.317 0.23280290242) 01.84 V461 0.23276242927257 34.003747.56 0.43172989029399 28.197861.317 0.23272989029399 28.197861.317 0.23271439619399 28.197442.767 0.75045502961307 34.12338101 0.27943212422) 11.759.317 0.23230958290257 34.28.424035 0.37730780450257 34.284376035 0.37730233780257 34.28.1730597 0.23230233770257 34.2841730597 0.23225913211309 28.273051.317 0.23221399450257 34.657823035 0.37721399440257 34.657823035 0.37715676470257 34.2422660321 0.31415707002954 22. 2.9140275 0.37710706990257 34.62.9140275 0.-144082872E4 3 -6.-13111V461 0.-144082891E4 3 -6.-13111V461 0.-149540046E4 3 -6.-225960597 0.-072459635E469 2.-6.693.613 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7 121emratc! 0 pseudopotmeninalis not77 1122emratc! 0 pseudopotmeninalis not77 112 78rillou i71124Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon97851104 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre99268604 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre18092424 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre19304824 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.635313219( 0.es:169777.149861 46.199eV)774 0.1294390.1294390818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 5809971619 200431021.317 0.23215809971619 200431021.317 0.23213868671619 200372739.317 0.23213868671619 200372739.317 0.23213868671619 200372739.317 0.2321350942E521 28.468761.317 0.2321292252E521 28.457164.317 0.2321292252E521 28.457164.317 0.2321292252E521 28.457164.317 0.23212676060345 2004434940449 0.23210640691619 20008795501 0.27910640691619 20008795501 0.27910640651619 20008795501 0.27910470451619 200087494035 0.377 047040E251 28.087494035 0.377 047040E251 28.087494035 0.377 037826E251 28.087241.317 0.23283827922) 66489188 4 0.37783827912) 66489188 4 0.37783827890257 34.66489188 4 0.37778909362954 22.2174730597 0.23276904212) 60.9270 0.13476904202) 60.9270 0.13470827590654 22.1972730 0.13470827570654 22.1972730 0.13470827561307 34.1972730 0.13445949870257 34.12250501 0.27945949860257 34.12250501 0.27934538780257 34.29.399.317 0.23229676570257 34.284075.317 0.23229676562954 22.208075.317 0.23229676552954 22.208075.317 0.2322.123911309 28.257939V461 0.2322.123901309 28.257939V461 0.2322.123880257 34.253939V461 0.23212821930257 34.63e489V461 0.23212821920654 22.63e489V461 0.23212821920654 22.63e489V461 0.-07515042614 3 -6.-13402V461 0.-07515042914 3 -6.-13402V461 0.-07515043014 3 -6.-13402V461 0.-072601155E469 2.-720781569 0.1286-871873523 28.635311229( 0.es:169777.235392 46.199eV)774 0.1294390.1294390818859eV)0 0.8u )0 04551E+018V308746545V)0 7708E+01 ( 34.115eV)0 0)0 6316647505 2004434000461 0.37714545847505 20068.099.317 0.23213833311619 2006726430661 0.37713709691619 2003773060461 0.37733709691619 2003773060461 0.37733354557505 20066.194035 0.377 320942E521 28.4579450597 0.2321320942E521 28.4579450597 0.23212756717505 2004439930597 0.2321261918E00 20643339V461 0.23235964540255 2000978360321 0.31415455147505 2000925660321 0.31415455147505 2000925660321 0.31415726647505 200092189035 0.37710550757721 28.087710.767 0.75010550757721 28.087710.767 0.7501029148900 200880050461 0.3778242506E469 2.223429035 0.37779349982) 01.5920275 0.37779349972) 01.5920275 0.37778276501309 28.619302.767 0.75054547702) 60.966.317 0.23274454987257 34.003262.767 0.75070498979399 28.197184.767 0.75070498969399 28.197184.767 0.75070448969399 28.1971700275 0.37748021310654 22.13406701 0.27944681170257 34.12215 V461 0.23238238829399 28.10.40588 4 0.37708897720654 22.6778650449 0.23228266111309 28.273694035 0.37728266101309 28.273694035 0.37723416047507 34.26.3720 0.13423416032954 22. 6.3720 0.13419311711309 28.25725501 0.27914042040257 34. 37821.317 0.23214042022954 22. 3e821.317 0.2329073918E4 3 -6.328469V461 0.-50479354824 2 -6.-0.1300597 0.-07583200914 3 -6.-13587.56 0.-07583201414 3 -6.-13587.56 0.-072686407E257 34.-773101569 0.1286-871873523 28.635313239( 0.es:169778.094964 46.199eV)774 0545V)0 .1294390818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 7756897505 200487319V461 0.37715122482) 5 200417151.317 0.23214042197505 20068729188 4 0.37713986257505 200681059.317 0.23213490472) 5 200468710.767 0.75013313462) 5 20046822 V461 0.232130 2597505 20065.51 V461 0.23212792850345 20044489188 4 0.37712759797505 200643721.317 0.23212309 50255 20033749 035 0.37730912391308 36.0976940449 0.23210911341308 36.097694035 0.377 0613247505 200088880.767 0.75010512277721 28.0876060461 0.37730202240341 28.0777621830 0.27910153090341 28.07762 V461 0.2321009421E251 28.2734680597 0.23287797561307 34.23789188 4 0.37781656112) 664220.767 0.75080933502) 064023035 0.37780680990257 34.61995501 0.27980618810654 22.6199381569 0.37775776227257 34.003522.767 0.7507362675E469 2.00303588 4 0. 7772305719399 28.197676035 0.37770688534528 20.19723588 4 0. 7747279280257 34.122455V461 0.23239640011309 28.177787.613 0.1083734407E257 34.1771621830 0.27918943901309 28.277876035 0.37728918840257 34. 77869V461 0.23226507450257 34.2732130597 0.23225707912) 2619960461 0.37722759772954 22. 6.1V3.613 0.10819176060349 28.25721 V461 0.23216363670257 34.2424530597 0.27913957740257 34. 3779 V461 0.232641530674 3 -6. 13746035 0.3773240468E4 3 -6.30688101 0.-144880542E4 3 -6.-1332 V461 0.-3210545252954 22.-208700597 0.-0725727600257 34.-72001.317 0.1286-871873523 28.635313249( 0.es:169778.18049 46.199eV)774 051294390.1294390818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 6280370251 28.443301.317 0.23214019657505 200681150V461 0.37713987182) 5 200487061.317 0.23213672691619 2003772060461 0.37733562472) 5 2004689060461 0.37733232472) 5 2004680090597 0.27912864391308 36.6595060461 0.37732863670251 28.45300501 0.27912755897505 20064399188 4 0.37712391827721 28.638722.767 0.75010831040255 2000974730597 0.23210826040255 200097459.317 0.2321049 477721 28.087560.767 0.75010379260345 2000872440275 0.37710259727505 20007391 V461 0.23210154037505 2000736370661 0.3773009105E521 28.077459.317 0.23288165142932 11.637991.317 0.23284276310654 22.664933035 0.37782127880654 22.064376035 0.37780882479399 28.264009035 0.37780533850257 34.6199150597 0.23274351012) 60.232.317 0.23274345422) 60.2370661 0.37772480904528 20.197723035 0.37770677334528 20.197232.094 0.10.46694460257 34.1227060461 0.37741761561307 34.11.3650449 0.23235598180257 34.29.4150597 0.23229820440257 34.6081150597 0.23229215500257 34.273952.767 0.75027497911309 28.273483.613 0.10826096 30349 28.271101.317 0.23221819401309 28.2579370661 0.37738773400654 22.2479450597 0.23217751370257 34.242830.767 0.75013555950257 34. 37553035 0.377854037424 3 -6. 23324035 0.37724 559824 2 -6. 015660597 0.-074671751E4 3 -6.-132710597 0.-0710291 14528 20.-208000321 0.-772545404E528 20.-68924035 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7 125 78rillou i71126 78rillou i7112t Porin: 460 == CBrilliorunZont77ectmoesd8 128Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon19985924 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre20572124 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre95897404 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre103126E30 - error( bfore)= 838287 -603 ( -04 1342109E-1 08error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera te)= : Lagrange Multiplier tol0 once too high:.3284698077615031350-00onamiactio +Try us 0a smaller time 334pnamiactio +Gram-Schmidt be 0000E+02) Warnsi:thogionamiactio /pefo1n)= 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.635313259( 0.es:169778.26602 46.199eV)774 0.1294390.1294390818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 597872E251 28.437481.767 0.75013929371619 20037290401 0.27913929371619 20037290401 0.27913847238 39 20677681.317 0.23213670777721 28.377200.767 0.7501356363E521 28.45754 V461 0.2321302542E521 28.45744501 0.27912770177721 28.34975201 0.27912586297505 20064324901 0.27912586297505 20064324901 0.27910578657721 28.0877860597 0.23210578657721 28.0877860597 0.2321039020E251 28.0872730597 0.23210221670251 28.0778150597 0.23210131211619 2000735140275 0.37710072870251 28.0774070275 0.37710072870251 28.0774070275 0.37789272679399 28.2422V3.613 0.1088927264E257 34.0432V3.613 0.10886174730349 28.63945201 0.27980913627257 34.064018.317 0.23280290242) 01.84 V461 0.23276242927257 34.003747.56 0.43172989019399 28.197861.317 0.23272989004528 20.197861.317 0.23271439590654 22.197442.767 0.75045502950257 34.12238101 0.27943212419399 28.11.759.317 0.23230958270257 34.284424035 0.37730780450257 34.284376035 0.37730233770257 34.2841730597 0.23230233760257 34.2841730597 0.23225913220654 22.677051.317 0.23221399450257 34.657823035 0.37721399450257 34.657823035 0.37715676460257 34.2422660321 0.31415706990257 34.62.9140275 0.37710706970257 34.62.9140275 0.-144082894E4 3 -6.-13111V461 0.-144082898E4 3 -6.-13111V461 0.-149540059E4 3 -6.-225960597 0.-0724596361307 34.-6.693.613 0.1286-871873523 28.635313269( 0.es:169778.351556 46.199eV)774 0.1294390.1294390818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 5602227258 36.428456.767 0.75014113857505 2006814060461 0.37733757577721 28.377437.613 0.10813757577721 28.377437.613 0.10813701338 39 20677284.767 0.7501305941E505 200457537.613 0.1081281388E00 20643869V461 0.23212792317505 200443810.767 0.75012792307505 200443810.767 0.75012316257505 2006335140275 0.3771048408900 20088529035 0.3771228363E521 28.0739830597 0.2321020048900 200777570597 0.2321020048900 200777570597 0.23299438327257 34.071059.317 0.23297060332954 22.664412.317 0.23297060322954 22.664412.317 0.23294945742932 11.6578360321 0.31491894301309 28.649788.56 0.43191894301309 28.649788.56 0.43181666950257 34.664223035 0.37780779860257 34.61998188 4 0.37778128060257 34.619262.767 0.75073782360257 34.007077.56 0.43173782350257 34.007077.56 0.43173345850257 34.194959035 0.37745046227257 34.12225 V461 0.23247781990257 34.11.3700275 0.37733877727257 34. 8765 V461 0.23231462290257 34.28.561.317 0.23231462290257 34.28.561.317 0.23226969911309 28.273339V461 0.23226229180257 34.273083.613 0.10826029170257 34.273083.613 0.10821898850257 34.657959035 0.37712610760257 34.239432035 0.37712610750257 34.239432035 0.377791932424 3 -6. 2315501 0.-77326618404 3 -6.-77889V461 0.-07832086424 3 -6.-22264035 0.-07832086624 3 -6.-22264035 0.-0723188137257 34.-6.3101569 0.1286-871873523 28.635313279( 0.es:169778.437087 46.199eV)774 01V300150.1294390818859eV)0 0.8u )0 04551E+01 0.136545V)0 7708E+01 ( 34.115eV)0 0)0 6250557505 200444220.767 0.7501542481E251 28.4139730597 0.23214121097505 2006874260461 0.37733822657505 2006776140275 0.37713521472) 5 2004687940449 0.2321293398E00 2065719 035 0.3771292102E521 28.457160.767 0.7501288991E505 2004570760597 0.2791239621E251 28.433732.317 0.23212014338 39 2062.693.613 0.23210400681619 200087302.317 0.23210250060345 200077894035 0.377 024513E521 28.073879035 0.37712016340341 28.077256.767 0.75097635602) 069568.56 0.43197229850257 34.66445 V461 0.23294942727257 34.0578350597 0.23294570950257 34.65373501 0.27992344511309 28.65012 V461 0.2329092506E469 2.241742.317 0.23284077350257 34.664879035 0.37783204779399 28.222641035 0.37777934742) 01.2070275 0.37777622632954 22.619122.094 0.23275652402) 008586.317 0.23274782527257 34.00335201 0.27943680011309 28.11.886.317 0.23239233400654 22.107676035 0.3773374416E469 2. 97182.094 0.23232 25232954 22.28.851.317 0.23231609117257 34. 87601.317 0.23230464327257 34. 87290.767 0.75025950901309 28.2770621830 0.27913372060349 28.2673601830 0.2791292023E529 28.267237.613 0.10814720411309 28.6495060461 0.3779588046E4 3 -6. 23609035 0.377579247474 3 -6. 135760321 0.-07269203104 3 -6.-77733035 0.-076701819E4 3 -6.-13824035 0.-0712236679399 28.-373300321 0.-7721229780257 34.-53777.56 0.1286-871873523 28.635313289( 0.es:169778.522617 46.199eV)774 01V308746.1294390818859eV)0 0.8u )0 04551E+01 0.136545V)0 7708E+01 ( 34.115eV)0 0)0 499941E505 2004038160321 0.3141446541E505 2004973630597 0.27913984307505 200487054.767 0.7501388691E505 200477789.767 0.75013255272) 5 200468070.767 0.75013521451619 2004574330597 0.23212980111619 20065.321.317 0.23212944391308 36.659224035 0.377119 6691619 2003225360321 0.31411774970251 28.423044035 0.377 0528471619 2000876500597 0.75010442338 39 20087410.767 0.750101.1311619 2000735340275 0.3771012281E251 28.2734970661 0.37730033060345 200077302.317 0.23297656482) 06457501 0.27992729671309 28.650233035 0.37789491727257 34.043352.317 0.23289.13217257 34.0432680597 0.23288194242932 11.637999035 0.37786613987257 34.0335720 0.13485928450257 34.033383.613 0.10881676232954 22.62422588 4 0.37779441422) 6176170275 0.37777001927257 34.003953035 0.37775896947257 34.003653035 0.377409 5640349 28.11.1340275 0.37737241 14528 20.10.1340275 0.37736539147507 34.2949430661 0.37733790627257 34. 9719 035 0.377323 7627257 34. 878130597 0.23231924401309 28.68.687.613 0.10825297460349 28.267884035 0.37724 60890257 34. 645750597 0.23220095890257 34.6574680597 0.23217203260257 34.242681.317 0.232702384304 3 -6. 1399188 4 0.377547124904 3 -6. 13489V461 0.-07322880004 3 -6.-77879V461 0.-504851611E4 3 -6.-133200597 0.-0715725814528 20.-472790597 0.-0718735227257 34.-530981569 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7 12temratc! 0 pseudopotmeninalis not77 1130emratc! 0 pseudopotmeninalis not77 1131emratc! 0 pseudopotmeninalis not77 1132Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon99651804 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre83847104 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre99558504 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre97970114 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera te)= : Lagrange Multiplier tol0 once too high:.3 2327303737713536/peforrrrrrrrrr+Try us 0a smaller time 334pnamiactio +Gram-Schmidt be 0000E+02) Warnsi:thogionamiactio /pefo1n)= 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.635313299( 0.es:169778.6081489= 199eV)779 013.08746.1294390818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 4999411619 2004038160321 0.31414778579399 2004032150597 0.23213984297505 200687054.767 0.7501388691E505 20047778 V461 0.23213255272) 5 200468070.767 0.75013521462) 5 2004574330597 0.2321298011E505 200457321.317 0.23212944370251 28.453224035 0.377119 6691619 2003225360321 0.31411774970251 28.423044035 0.377 0528471619 2000876500597 0.75010442338 39 20087410.767 0.750101.1311619 2000735340275 0.3771012281E251 28.2734970661 0.37730033060345 200077302.317 0.23297656540349 28.06457501 0.27992729627257 34.057233035 0.37789491701309 28.649352.317 0.23289.13217257 34.0432680597 0.23288194250257 34.033999035 0.3778661397E257 34.0335720 0.1348592840E257 34.0333820 0.13481676232954 22.62422588 4 0.37779441432954 22.6196170275 0.37777001927257 34.003953035 0.37775896947257 34.003653035 0.377409 5650257 34.11.1340275 0.37737241482) 10.1340275 0.37736539147507 34.2949430661 0.37733790627257 34. 9719 035 0.377323 7632954 22.28.8130597 0.23231924401309 28.68.687.613 0.10825297460349 28.267884035 0.37724 60890257 34. 645750597 0.23220095850257 34.6574680597 0.23217203250257 34.642681.317 0.232702383504 3 -6. 1399188 4 0.377547121774 3 -6. 13489V461 0.-07322881404 3 -6.-77879V461 0.-504851648E4 3 -6.-133200597 0.-0715725837257 34.-472790597 0.-0718735237257 34.-530981569 0.1286-871873523 28.635313309( 0.es:169778.6936799= 199eV)779 063608746.1294390818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 542481E251 28.4139730597 0.23214121082) 5 2004874260461 0.37734007307505 2004871160461 0.37733822657505 2006776140275 0.37713521472) 5 2004687940449 0.2321293398E00 2065719 035 0.3771292101E505 200457160.767 0.7501288993E521 28.4570760597 0.2791239621E251 28.433732.317 0.23212014338 39 2062.693.613 0.23210400681619 200087302.317 0.23210250060345 200077894035 0.377 0245127505 200073879035 0.37712016340341 28.077256.767 0.75097635602) 069568.56 0.43197229861307 34.06445 V461 0.23294942800257 34.0578350597 0.23294570962954 22.25073501 0.27992344511309 28.65012 V461 0.2329092506E469 2.241742.317 0.23284077350257 34.664879035 0.37783204740257 34.664641035 0.37777934782) 01.2070275 0.37777622650257 34.619122.094 0.23275652412) 60.586.317 0.23274782547257 34.00335201 0.27943680034528 20.11.886.317 0.23239233390257 34.101676035 0.37733744147507 34.294182.094 0.23232 25250257 34.284851.317 0.23231609101309 28.68.601.317 0.23230464290257 34.28.290.767 0.75025950911309 28.2730621830 0.27913372072954 22. 6.3601830 0.27912920212) 261237.613 0.10814720470257 34.2425060461 0.377958805074 3 -6. 23609035 0.377579247974 3 -6. 135760321 0.-07269200914 3 -6.-77733035 0.-076701803E4 3 -6.-13824035 0.-0712236652954 22.-373300321 0.-7721229779399 28.-53777.56 0.1286-871873523 28.635313319( 0.es:169778.7792099= 199eV)779 072708746.1294390818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 4805211619 200403287.613 0.10814113857505 2006814060461 0.37733757577721 28.377437.613 0.10813757577721 28.377437.613 0.10813701338 39 20677284.767 0.75013059411619 20065.537.613 0.1081281388E00 20643869V461 0.23212792317505 200443810.767 0.75012792307505 200443810.767 0.75012316257505 2006335140275 0.3771048408900 20088529035 0.37712283590341 28.0779830597 0.2321020051E251 28.2737570597 0.2321020048900 200777570597 0.23299438382) 071059.317 0.23297060332954 22.664412.317 0.23297059472954 22.664411.317 0.23294946990257 34.0578370597 0.23291894317257 34.043788.56 0.43191894301309 28.649788.56 0.43181666940257 34.664223035 0.37780779860257 34.61998188 4 0.37778128072) 01.262.767 0.75073782360257 34.007077.56 0.43173782360257 34.007077.56 0.43173345879399 28.197959035 0.37745046234528 20.12225 V461 0.23247781990257 34.11.3700275 0.37733877732954 22.28.65 V461 0.23231462290257 34.28.561.317 0.23231462290257 34.28.561.317 0.23226969911309 28.273339V461 0.23226229170257 34.273083.613 0.10826029170257 34.273083.613 0.10821898850257 34.657959035 0.37712610770257 34.239432035 0.37712610760257 34.239432035 0.377791932224 3 -6. 2315501 0.-77326618004 3 -6.-77889V461 0.-07832086424 3 -6.-22264035 0.-07832086524 3 -6.-22264035 0.-0723188137257 34.-6.3101569 0.1286-871873523 28.635313329( 0.es:169778.864740 46.199eV)774 0.1294390.1294390818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 5427991619 20041398101 0.27915427991619 20041398101 0.27913929371619 20037290401 0.27913929371619 20037290401 0.27913670777721 28.377200.767 0.7501356363E521 28.45754 V461 0.2321302542E521 28.45744501 0.27912770177721 28.34975201 0.27912586297505 20064324901 0.27912586297505 20064324901 0.27910578657721 28.0877860597 0.23210578647505 2000887860597 0.23210390197505 2000872730597 0.23210221670251 28.0778150597 0.2321013121E251 28.2735140275 0.37710072870251 28.0774070275 0.37710072870251 28.0774070275 0.37789272669399 28.2422V3.613 0.1088927264E257 34.0432V3.613 0.10886174742932 11.63745201 0.27980913580654 22.064018.317 0.23280290250257 34.61984 V461 0.23276242947257 34.003747.56 0.43172989029399 28.197861.317 0.23272989019399 28.197861.317 0.23271439590654 22.197442.767 0.75045502919399 28.12238101 0.27943212461307 34.11.759.317 0.23230958280257 34.28.424035 0.37730780480257 34.28.376035 0.37730233750257 34.2841730597 0.23230233690257 34.2841730597 0.23225913220654 22.677051.317 0.23221399 14528 20.657823035 0.37721399424528 20.657823035 0.37715676480257 34.2442660321 0.31415707032954 22.22.9140275 0.37710707022954 22. 2.9140275 0.-144082859E4 3 -6.-13111V461 0.-144082871E4 3 -6.-13111V461 0.-149540049E4 3 -6.-225960597 0.-072459635E469 2.-6.693.613 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7 13 78rillou i71134 78rillou i71135 78rillou i71136Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon97952914 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre28727024 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre18618924 - er 2) bfore)= 838287 -603 ( -04 1342109E-1 08error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre19256274 - er 2) bfore)= 838287 -603 ( -04 1342109E-1 08error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera te)= : Lagrange Multiplier tol0 once too high:.332305198598064098/peforrrrrrrrrr+Try us 0a smaller time 334pnamiactio +Gram-Schmidt be 0000E+02) Warnsi:thogionamiactio /pefo1n)= 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.635313339( 0.es:169778.950271 46.199eV)774 0.1294390.1294390818859eV)0 0.8u )0 04551E+018V308746545V)0 7708E+01 ( 34.115eV)0 0)0 5956580651 28.437420.767 0.75015208811619 2004133860597 0.23214019662) 5 200481150V461 0.37713672691619 2003772060461 0.3773356248E00 206689060461 0.37733232472) 5 2004680090597 0.27912864391308 36.6595060461 0.37732863670251 28.45300501 0.2791275588E00 2064399188 4 0.37712391827721 28.638722.767 0.75010831027505 2000974730597 0.23210826040255 200097459.317 0.2321049 497505 200087560.767 0.75010379271619 2000872440275 0.37710259727505 20007391 V461 0.23210154037505 2000736370661 0.3773009105E521 28.077459.317 0.23288165142932 11.637991.317 0.23284276302) 064933035 0.37782127890257 34.664376035 0.37780882640257 34.664009035 0.37780533701309 28.6199150597 0.23274351022) 60.232.317 0.23274345412) 60.2370661 0.37772480890654 22.197723035 0.37770677329399 28.197232.094 0.10.46694519399 28.1227060461 0.37741761540349 28.11.3650449 0.23235598132954 22.29.4150597 0.23229820432954 22.28.1150597 0.23229215511309 28.273952.767 0.75027497920654 22.677483.613 0.10826096 20654 22.677101.317 0.23221819382) 2579370661 0.37738773400654 22.2479450597 0.23217751360257 34.242830.767 0.75013555940257 34. 37553035 0.3778540369E4 3 -6. 23324035 0.37724 529824 2 -6. 015660597 0.-074671762E4 3 -6.-132710597 0.-0710291 27257 34.-208000321 0.-7725454061307 34.-6.924035 0.1286-871873523 28.635313349( 0.es:1697799809843 46.199eV)774 0545V)0 1V300150818859eV)0 0.8u )0 04551E+01545V)0 0.1367708E+01 ( 34.115eV)0 0)0 510508900 204171030597 0.23214349362955 2004970470597 0.31413859462) 5 2004727140461 0.37733527757721 28.46889188 4 0.37713439062) 5 200468570.767 0.75013599691619 20035.6460597 0.3771295221E505 2004572450597 0.23212574007505 2004432160461 0.37732573447505 20044321501 0.27912087147505 20042789188 4 0.37710782380255 20009734188 4 0.3771056791E505 2000887570597 0.23210155011619 2000736330597 0.23215069170251 28.077400.767 0.7509930 227257 34.071023035 0.37797205390257 34.664451.317 0.23296120772954 22.664156.767 0.750937733 2) 6595170275 0.3778622980E257 34.033455V461 0.23285666430349 28.63939188 4 0.37784691461307 34.6390460597 0.37784423802) 0649730597 0.2328 597680654 22.06420501 0.27976162679399 28.27772588 4 0. 7772.12729399 28.197842.767 0.75070863661307 34.197283.613 0.10844510527257 34.1220850597 0.23236376619399 28.29.899.317 0.23233799011309 28.697197.613 0.10832322201309 28.68.79 035 0.37728296490257 34.272700.767 0.75028279260257 34.67769 035 0.37725501627257 34. 67939V461 0.23223316690257 34. 643450597 0.23220150350257 34.6574830597 0.23215538979399 28.24422 V461 0.23212957290257 34.2375260461 0.377792278024 3 -6. 231560461 0.3772224021E4 3 -6.37760501 0.-77329559704 3 -6.-77897.613 0.-071559105E524 22.-379700597 0.-07237470 2) -6.4621830 0.1286-871873523 28.635313359( 0.es:1697799895374 46.199eV)774 0512943901V300150818859eV)0 0.8u )0 04551E+01545V)0 0.1367708E+01 ( 34.115eV)0 0)0 514395900 20417209035 0.37714369357721 28.497101.317 0.2321389394E521 28.4728090597 0.27913667991619 2003771V3.613 0.1081 5611619 2006685330597 0.2321332522E521 28.4577160461 0.37732941691619 20035.2160461 0.3773263368E00 2064337 V461 0.23212426782) 5 2003378150597 0.2321208952E521 28.42789 V461 0.2321072765E521 28.09.194035 0.377 1621727505 2000879030597 0.23215039740341 28.077322.767 0.7501000481E251 28.27322588 4 0.37799042332954 22.664951.317 0.23297220511309 28.66445588 4 0.37796222390257 34.664184.767 0.750938822 2) 6595470597 0.31489164580654 22.044263.613 0.10886011360257 34.0334050461 0.37785213742932 11.637188.56 0.43184358382) 02995501 0.279793 7142) 01.6030597 0.2327633655E469 2.2777720 0.13473530937257 34.003009035 0.37799108810654 22.19735201 0.2794399 227257 34.113972.094 0.23238604682) 10.50 035 0.37732359362954 22.28480 035 0.37731041001309 28.68.4470597 0.31429497022954 22. 8.0270 0.13428601242932 11.272783.613 0.10826779619399 28.273287.613 0.1082 51197E257 34.252854.767 0.75020742814528 20.6576440275 0.37717603480257 34.244790.767 0.75011369101309 28.63.094035 0.3779833778E4 3 -6.328132.094 0.10.679394304 2 -6. 0118501 0.-77315408914 3 -6.-778560597 0.-0714325250257 34.-3789 V461 0.-072346604E528 20.-6838501 0.1286-871873523 28.635313369( 0.es:1697799980904 46.199eV)774 0.12943901V300150818859eV)0 0.8u )0 04551E+01545V)0 0.1367708E+01 ( 34.115eV)0 0)0 5250711619 2004135000461 0.37714294882) 5 200487899.317 0.2321391442E521 28.471863.317 0.2321391441E521 28.471863.317 0.23213436097505 2006695621830 0.27913118947505 20065.677.56 0.4311292023E521 28.45715 V461 0.2321277998E00 206439760597 0.27912.13282) 5 2003371530597 0.27912.13282) 5 2003371530597 0.2791054140E251 28.0876850597 0.2321054140E251 28.0876850597 0.2321019111E251 28.273732.317 0.23297600332954 22.664559.317 0.23296987361307 34.064394035 0.37796930527257 34.0643760597 0.27996930447507 34.0643760597 0.27993448032954 22.054429035 0.37793447962954 22.054429035 0.37789442279399 28.2423381569 0.37784191690257 34.6649100461 0.37784176022) 6649060461 0.3777683 737257 34.003909035 0.3777683 727257 34.003909035 0.37775356660257 34.007494035 0.37772247990654 22.197662.767 0.75043365661307 34.11.800.767 0.75042292114528 20.10.964.767 0.75032711617257 34. 87901.317 0.23230727862954 22.2843621830 0.27919631417257 34. 87063.317 0.23219631401309 28.68.063.317 0.23217190530349 28.271399.317 0.23227734982) 2579140275 0.3772773497E257 34.2529140275 0.377.1211879399 28.244956.767 0.750835386424 3 -6. 232730597 0.232835384524 3 -6. 232730597 0.-072792746E4 3 -6.-777600597 0.-072792754E4 3 -6.-777600597 0.-0713535814528 20.-376830597 0.-0722625090654 22.-6.157.56 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7 13t Porin: 460 == CBrilliorunZont77ectmoesd8 138 Porin: 460 == CBrilliorunZont77ectmoesd8 13temratc! 0 pseudopotmeninalis not77 1140Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon193675E4 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre89043604 - error( bfore)= 838287 -603 ( -04 1342109E-1 08error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre83454714 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre99186714 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera te)= : Lagrange Multiplier tol0 once too high:.31715057049698769704 0onamiactio +Try us 0a smaller time 334pnamiactio +Gram-Schmidt be 0000E+02) Warnsi:thogionamiactio /pefo1n)= 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.635313379( 0.es:1697801566435 46.199eV)774 0.12943901V300150818859eV)0 0.8u )0 04551E+01545V)0 0.1367708E+01 ( 34.115eV)0 0)0 542481E251 28.4139730597 0.23214121097505 2006874260461 0.37734007307505 2004871160461 0.37733822657505 2006776140275 0.37713521472) 5 2004687940449 0.2321293398E00 2065719 035 0.3771292103E521 28.457160.767 0.75012889911619 20065.075.317 0.2321239621E251 28.433732.317 0.23212014338 39 2062.693.613 0.23210400681619 200087302.317 0.23210250060345 200077894035 0.377 024513E521 28.073879035 0.37712016340341 28.077256.767 0.75097635590257 34.664568.56 0.43197229847507 34.06445 V461 0.23294942727257 34.0578350597 0.23294570950257 34.65373501 0.27992344532954 22.05412 V461 0.23290925080654 22.044742.317 0.2328407736E469 2.223879035 0.3778320476E469 2.223641035 0.37777934742) 01.2070275 0.37777622642) 01.122.094 0.23275652402) 008586.317 0.23274782527257 34.00335201 0.27943680011309 28.11.886.317 0.23239233390257 34.101676035 0.3773374416E469 2. 97182.094 0.23232 25232954 22.28.851.317 0.23231609117257 34. 87601.317 0.23230464317257 34. 87290.767 0.75025950901309 28.2770621830 0.27913372060349 28.2673601830 0.2791292023E529 28.267237.613 0.10814720422954 22. 425060461 0.377958803524 3 -6. 23609035 0.377579247224 3 -6. 135760321 0.-07269203104 3 -6.-77733035 0.-076701818E4 3 -6.-13824035 0.-0712236679399 28.-373300321 0.-7721229780257 34.-53777.56 0.1286-871873523 28.635313389( 0.es:1697801151966 46.199eV)774 01V3001501V300150818859eV)0 0.8u )0 04551E+01 0.136 0.1367708E+01 ( 34.115eV)0 0)0 4980040255 2004327630597 0.23214131382) 5 200487454.767 0.75013991557505 2006810730597 0.2321361262E521 28.471044035 0.377 361262E521 28.471044035 0.377 2930362955 20045e186.767 0.75012898351619 20045709 V461 0.2321262448E00 206433530597 0.2791262448E00 206433530597 0.27911925391308 36.624451.317 0.23210527127505 2000876460597 0.37710507732955 2000875930597 0.23215037811619 2000733140275 0.37710037811619 2000733140275 0.37798457450257 34.268794035 0.37796833502) 06335201 0.27996833502) 06335201 0.27993704911309 28.650499035 0.37787963742932 11.6379360321 0.31487963732932 11.6379360321 0.31484935362932 11.637112.317 0.23282818810654 22.6225360321 0.31480320742) 01.8570597 0.23278598701309 28.619388.56 0.43178598671309 28.619388.56 0.43176259437257 34.003751.317 0.23243303811309 28.11.784.767 0.7503699 737257 34.10156 V461 0.23234772350257 34.29.4621830 0.27934772350257 34.29.4621830 0.27934578150257 34.29.409035 0.37729308360257 34.677975.317 0.23229308350257 34.677975.317 0.23224358417257 34. 6762 V461 0.23219787982) 2573850597 0.23213405511309 28.2321040597 0.23213405491309 28.2321040597 0.232502871024 3 -6. 1336 V461 0.-073729869E4 3 -6.-1301501 0.-7710463237257 34.-2384701 0.-7710463247257 34.-2384701 0.-7719292480257 34.-532501569 0.1286-871873523 28.635313399( 0.es:1697801237496 46.199eV)774 01V3087461V300150818859eV)0 0.8u )0 04551E+01 0.136 0.1367708E+01 ( 34.115eV)0 0)0 4571317505 20049.651.317 0.23214227247505 20068.7150597 0.23213828657505 200677630.767 0.75013691317505 200477256.767 0.75013323411619 20066825501 0.27913049762955 20045e510.767 0.7501287503E521 28.45703588 4 0. 7712790077721 28.34980501 0.27912252177721 28.337340.767 0.75011965611308 36.624560.767 0.7501072925E521 28.09.1960597 0.37710496 20655 200087563.613 0.23210424591619 2000873670597 0.23210216427505 200073801.317 0.23297343847507 34.064489.317 0.23297103527257 34.064423035 0.37792636162954 22.0542090597 0.27989519927257 34.0473601830 0.27988777090654 22.63799501 0.27985450170257 34.637252.317 0.23285243150257 34.637196.767 0.75083665479399 28.2647670597 0.2328 546132954 22.264190.767 0.75080489972) 01.9030597 0.23279631150257 34.619669V461 0.23278633460257 34.619397.613 0.10841477427257 34.113287.613 0.10838416602) 10.454.767 0.75035504470257 34.297661.317 0.23235453811309 28.29764 V461 0.23234514682) 297394035 0.37731988680257 34.28.70588 4 0.37707722850257 34.6775440275 0.37726002560257 34.6770760597 0.27916553611309 28.64950 035 0.37713741270257 34.239739V461 0.2328486297E4 3 -6. 23309035 0.377620265474 3 -6. 1368 V461 0.-07588884524 3 -6.-1.60101 0.-148288802E4 3 -6.-222560597 0.-0713869357729 28.-37774035 0.-071682871E729 28.-475791569 0.1286-871873523 28.635313409( 0.es:1697801323027 46.199eV)774 013.087461V300150818859eV)0 0.8u )0 04551E+01545V)0 0.1367708E+01 ( 34.115eV)0 0)0 4571317505 20049.651.317 0.23214227247505 20068.7150597 0.23213828657505 200677630.767 0.75013691317505 200477256.767 0.75013323411619 20066825501 0.27913049762955 20045e510.767 0.75012875047505 20065.03588 4 0. 7712790077721 28.34980501 0.27912252177721 28.337340.767 0.75011965611308 36.624560.767 0.7501072925E521 28.09.1960597 0.37710496 20655 200087563.613 0.23210424591619 2000873670597 0.23210216427505 200073801.317 0.23297343847507 34.064489.317 0.23297103472954 22.664423035 0.37792636150257 34.6532090597 0.27989519369399 28.2423601830 0.27988777680654 22.0379950461 0.37785450162932 11.637252.317 0.23285243180654 22.037196.767 0.75083665479399 28.2647670597 0.2328 546140257 34.664190.767 0.75080489950257 34.6199030597 0.23279631150257 34.619669V461 0.23278633471309 28.619397.613 0.10841477434528 20.11.287.613 0.10838416582) 10.454.767 0.75035504482) 297661.317 0.2323545379E309 28.29764 V461 0.23234514682) 297394035 0.37731988680257 34.28.70588 4 0.37707722850257 34.6775440275 0.37726002560257 34.6770760597 0.27916553590257 34.649504.767 0.75013741280257 34.239739V461 0.2328486307E4 3 -6. 23309035 0.377620263974 3 -6. 1368 V461 0.-07588884124 3 -6.-1.60101 0.-14828879204 3 -6.-222560597 0.-0713869347257 34.-37774035 0.-0716828700257 34.-475791569 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7 141emratc! 0 pseudopotmeninalis not77 1142emratc! 0 pseudopotmeninalis not77 114 78rillou i71144Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon93878804 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre957894E4 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre955930E4 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre97523604 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.635313419( 0.es:16978014085589= 199eV)779 0636087461V300150818859eV)0 0.8u )0 04551E+01545V)0 0.1367708E+01 ( 34.115eV)0 0)0 4980040255 2004327630597 0.2321430962E521 28.487939V461 0.2321413137E521 28.487454.767 0.7501361262E521 28.471044035 0.377 361262E521 28.471044035 0.377 2930370251 28.453186.767 0.75012898347505 20065.09 V461 0.2321262448E00 206433530597 0.2791262448E00 206433530597 0.27911925391308 36.624451.317 0.23210527127505 2000876460597 0.37710507747505 2000885930597 0.23215037790341 28.0773140275 0.37710037790341 28.0773140275 0.37798457461307 34.064794035 0.37796833511309 28.66435201 0.27996833502) 06335201 0.27993704911309 28.650499035 0.37787963780654 22.0379360321 0.31487963760654 22.0379360321 0.31484935422) 637112.317 0.2328281855E469 2.2225360321 0.31480320911309 28.61.8570597 0.23278598680654 22.019388.56 0.43178598671309 28.619388.56 0.43176259427257 34.003751.317 0.23243303827257 34.113784.767 0.7503699 727257 34.10156 V461 0.23234772347507 34.2944621830 0.27934772337507 34.2944621830 0.27934578150257 34.29.409035 0.37729308350257 34.677975.317 0.23229308340257 34.677975.317 0.23224358417257 34. 6762 V461 0.23219787990257 34.6573850597 0.23213405537507 34.2321040597 0.23213405511309 28.2321040597 0.232502878224 3 -6. 1336 V461 0.-073729931E4 3 -6.-1301501 0.-7710463237257 34.-2384701 0.-7710463247257 34.-2384701 0.-7719292480257 34.-532501569 0.1286-871873523 28.635313429( 0.es:16978014940889= 199eV)779 0727087461V300150818859eV)0 0.8u )0 04551E+01545V)0 0.1367708E+01 ( 34.115eV)0 0)0 5274497505 200413564.767 0.75014121082) 5 2004874260461 0.37734007307505 2004871160461 0.3773382264E521 28.4726140275 0.37713521472) 5 2004687940449 0.2321293398E00 2065719 035 0.3771292102E521 28.457160.767 0.75012889911619 20065.075.317 0.2321239621E251 28.433732.317 0.23212014338 39 2062.693.613 0.23210400681619 200087302.317 0.23210250060345 200077894035 0.377 024513E521 28.073879035 0.37712016340341 28.077256.767 0.75097635572954 22.664568.56 0.43197229850257 34.66445 V461 0.23294942727257 34.0578350597 0.232945709 2) 65973501 0.27992344527257 34.05712 V461 0.23290925050257 34.644742.317 0.23284077290257 34.664879035 0.37783204722) 664641035 0.37777934882) 01.2070275 0.37777622650257 34.619122.094 0.23275652447257 34.003586.317 0.23274782527257 34.00335201 0.27943680034528 20.11.886.317 0.23239233400654 22.107676035 0.3773374416E469 2. 97182.094 0.23232 25250257 34.284851.317 0.23231608950257 34.284601.317 0.23230464332954 22.28.290.767 0.7502595105E524 22.2770621830 0.27913372060349 28.2673601830 0.27912920212) 261237.613 0.10814720432954 22.2425060461 0.377958805924 3 -6. 23609035 0.377579244304 3 -6. 135760321 0.-07269197804 3 -6.-77733035 0.-07670179704 3 -6.-13824035 0.-0712236652954 22.-373300321 0.-7721229779399 28.-53777.56 0.1286-871873523 28.635313439( 0.es:16978015796199= 199eV)779 0.12943901V300150818859eV)0 0.8u )0 04551E+01545V)0 0.1367708E+01 ( 34.115eV)0 0)0 5250711619 2004135000461 0.37714294882) 5 200487899.317 0.2321391442E521 28.471863.317 0.2321391442E521 28.471863.317 0.23213436097505 2006695621830 0.2791311893E521 28.457677.56 0.4311292023E521 28.45715 V461 0.2321277998E00 206439760597 0.27912.13282) 5 2003371530597 0.27912.13282) 5 2003371530597 0.2791054140E251 28.0876850597 0.2321054140E251 28.0876850597 0.2321019111E251 28.273732.317 0.23297600247507 34.064559.317 0.23296987432954 22.664394035 0.37796930447507 34.0643760597 0.27996930447507 34.0643760597 0.27993447962954 22.054429035 0.37793447942954 22.054429035 0.37789442280654 22.0443381569 0.37784186172) 6649081569 0.37784181540349 28.6649070275 0.3777683 75E469 2.277909035 0.3777683 74E469 2.277909035 0.37775356679399 28.277494035 0.37772247990654 22.197662.767 0.75043365690257 34.11.800.767 0.75042292137257 34.101964.767 0.75032711622954 22. 8.901.317 0.23230727862954 22.2843621830 0.27919631417257 34. 87063.317 0.23219631417257 34. 87063.317 0.23217190540257 34.677399.317 0.23227734990257 34.6579140275 0.37727734940257 34.6579140275 0.377.1211890257 34.649956.767 0.750835387924 3 -6. 232730597 0.750835385224 3 -6. 232730597 0.-072792717E4 3 -6.-777600597 0.-072792717E4 3 -6.-777600597 0.-071353579E309 28.-376830597 0.-07226250 2) -6.157.56 0.1286-871873523 28.635313449( 0.es:1697801665150 46.199eV)774 0.12943901V300150818859eV)0 0.8u )0 04551E+018V308746 0.1367708E+01 ( 34.115eV)0 0)0 5143960345 200417209035 0.3771436934E521 28.497101.317 0.23213893938 39 206778090597 0.27913668007505 2004771V3.613 0.1081 5611619 2006685330597 0.2321332522E521 28.4577160461 0.37732941691619 20035.2160461 0.37732633677721 28.34937 V461 0.23212426791619 2003378150597 0.2321208952E521 28.42789 V461 0.2321072765E521 28.09.194035 0.377 1621727505 2000879030597 0.23215039740341 28.077322.767 0.7501000481E251 28.27322588 4 0.37799042311309 28.664951.317 0.23297220527257 34.06445588 4 0.37796222390257 34.664184.767 0.750938822 2) 6595470597 0.31489164579399 28.242263.613 0.10886011370257 34.6374050461 0.37785212750257 34.637188.56 0.43184359350257 34.664956.767 0.750793 7160257 34.6196030597 0.23276336560257 34.0077720 0.1347353094E469 2.277009035 0.37799108810654 22.19735201 0.2794399 250257 34.11.972.094 0.23238604700654 22.10750 035 0.37732359370257 34.284806035 0.37731041001309 28.68.4470597 0.31429497017257 34. 870270 0.13428601170257 34.273783.613 0.10826779620654 22.677287.613 0.1082 511990257 34.657854.767 0.75020742824528 20.6576440275 0.37717603502) 244790.767 0.75011369080257 34.239094035 0.377983379224 3 -6. 23132.094 0.10.679464204 2 -6. 0118501 0.-77315403914 3 -6.-778560597 0.-0714325237257 34.-3789 V461 0.-0723466037257 34.-6.38501 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7 145 78rillou i71146 78rillou i7114t Porin: 460 == CBrilliorunZont77ectmoesd8 148Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon18906814 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre19600314 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre19717724 - er 2) bfore)= 838287 -603 ( -04 1342109E-1 08error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre195894E4 - er 2) bfore)= 838287 -603 ( -04 1213163E-1 08error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.635313459( 0.es:169781.524722 46.199eV)774 0545V)0 1V308746818859eV)0 0.8u )0 04551E+01545V)0 0.1367708E+01 ( 34.115eV)0 0)0 5363838 39 2041.807.613 0.1081482305E521 28.4773360461 0.37733688238 39 2067724 V461 0.23213585157721 28.4689670597 0.23213322338 39 20667252.317 0.23213150370251 28.453784.767 0.75011857317505 200443987.613 0.10812645247505 200647410.767 0.75012202211619 20033720501 0.27912042657505 2006267700597 0.23210502662) 5 200088579035 0.37712088657721 28.0774530597 0.23215053527505 2000733570597 0.23296401482) 267232.094 0.10.9602 590257 34.664129035 0.37794710402) 659772.094 0.23294014679399 28.259583035 0.37792890242954 22.054277.56 0.43191019527257 34.0477680597 0.232893 104E528 20.044322.094 0.23288422301309 28.649056.767 0.75087894540349 28.63391 V461 0.23286174590654 22.63744901 0.27981198640257 34.66409 035 0.37772085090654 22.1976160461 0.37771359911309 28.19741 V461 0.23240641 27257 34.11.059.317 0.2321V33563E469 2. 979130597 0.2323330483E469 2. 97063.317 0.23230581317257 34. 87322.094 0.23232336947257 34. 8725501 0.27927149220654 22.677388.56 0.43126917820654 22.67732588 4 0.37726074070257 34.27309 035 0.37717828802) 244852.317 0.232161 2150257 34.2443950597 0.23213424580654 22.232109.317 0.232965213424 3 -6. 236270 0.134541755724 2 -6. 0114701 0.-771 - 26524 3 -6.-033860597 0.-0718 59579399 28.-4794101 0.-1421219500257 34.-57774035 0.1286-871873523 28.635313469( 0.es:169781.610253 46.199eV)774 0512943901V308746818859eV)0 0.8u )0 04551E+01545V)0 0.1367708E+01 ( 34.115eV)0 0)0 5391271619 20041.88101 0.27915255611619 2004135130597 0.23213767362955 200477463.317 0.23213695850259 20677269V461 0.23213293062) 5 2004681730597 0.2321332713E521 28.457721.317 0.23212912162955 20045e1360461 0.37732704950259 206435720 0.13412067711619 20032e8380597 0.23213949511619 20032e5170275 0.37710491047505 20008854 V461 0.2321025601E251 28.2739081569 0.37715060857721 28.077377.56 0.43197669370257 34.064577.56 0.43195610982) 267017.56 0.4319541 832954 22.054964.767 0.75092878011309 28.65027501 0.27992223332954 22.054090.767 0.75090477450257 34.644620.767 0.75090246590654 22.64355 V461 0.23288637450257 34.6441201830 0.27988397142) 047054.767 0.75084235982) 029922.094 0.23281284772) 664139035 0.37772620340257 34.197761.317 0.23271777890654 22.197532.094 0.10.40309500654 22.107969.317 0.2321V149401309 28.6978370597 0.23235522072954 22. 97666035 0.37732582491309 28.28.8660461 0.37727688770257 34.27353501 0.27927599780654 22.273510.767 0.75026814370257 34.273297.613 0.10824555260349 28.26768101 0.27919643982) 2573450597 0.23218540891) 257018.317 0.232947146024 3 -6. 23577.56 0.431805814524 3 -6. 231V3.613 0.108925034314 +0152501 0.-771 0869904 3 -6.-0338701 0.-7717886750257 34.-4386701 0.-7720941432954 22.-576981569 0.1286-871873523 28.635313479( 0.es:169781.695783 46.199eV)774 0.12943901V308746818859eV)0 0.8u )0 04551E+01545V)0 0.1367708E+01 ( 34.115eV)0 0)0 5369238 39 2041.822.094 0.2321482113E521 28.477331.317 0.2321388894E521 28.4727940449 0.2321388894E521 28.4727940449 0.23213224611619 20065.986.767 0.75013065991619 20035.55501 0.27913022947505 20065.4380597 0.2321284788E00 20643961.317 0.23211836970251 28.424210.317 0.23211836970251 28.424210.317 0.23210434990259 2000873950597 0.23210434990259 2000873950597 0.23210512940341 28.0774621830 0.27910512940341 28.0774621830 0.27997978592) 2676621830 0.27993507102) 6594450597 0.23292874102) 6592730597 0.75092678379399 28.259219035 0.37789168032954 22.042264035 0.37789168022954 22.042264035 0.37788371479399 28.2420470597 0.31488197142) 0470270 0.1348 500172) 6641770 0.1348 500162) 6641770 0.13474264772) 607209035 0.37773212211309 28.197922.094 0.23239902690257 34.17785 V461 0.23237467027257 34.10119 035 0.37735549990257 34.69767501 0.27934907601309 28.697499035 0.37729112970257 34.273922.094 0.23229112950257 34.273922.094 0.23223879512) 26149 V461 0.23222176162954 22.26103501 0.27922176152954 22.26103501 0.27920893201309 28.6576850597 0.2326672007E4 3 -6. 118160597 0.2326671983E4 3 -6. 118160597 0.-77173731204 3 -6.-034730597 0.-07173732404 3 -6.-034730597 0.-07170721 2) -476460597 0.-7720110369399 28.-574721830 0.1286-871873523 28.635313489( 0.es:169781.781314 46.199eV)774 0.12943901V308746818859eV)0 0.8u )0 04551E+01545V)0 0.1367708E+01 ( 34.115eV)0 0)0 499940E251 28.4018160597 0.23214465417505 20049.363.317 0.23213984307505 2004870540449 0.23213886917505 200477789V461 0.23213255272) 5 200468070.767 0.7501352148E00 206574340449 0.2321298011E505 200457321.317 0.23212944351619 2004572240597 0.23213956691308 36.6245360321 0.31411774970251 28.424044035 0.377 0528470259 200087650.317 0.23210440338 39 20087410.767 0.75010118311619 2000735340449 0.2321012281E251 28.27349188 4 0.37710033060345 200077302.317 0.23297656470257 34.06457501 0.27992729562954 22.054233035 0.37789491690257 34.643352.094 0.23289183332954 22.04226 V461 0.23288294260654 22.037999035 0.37786623982) 0375720 0.1348592840E257 34.03338101 0.27981676262) 66422588 4 0.37779441450257 34.6196170275 0.37777001912) 6079530597 0.2327589695E469 2.2776530597 0.23245125634528 20.11.1340449 0.2323724 500654 22.1071340449 0.23236539147507 34.2949430597 0.23233790619399 28.29.19 035 0.37732387617257 34. 878130597 0.23231924422954 22. 8.687.613 0.10825297470257 34.262884.613 0.10824160910257 34.262575.317 0.23220095891) 25746 V461 0.23217203250257 34.24468188 4 0.3777023823E4 3 -6. 1199188 4 0.3775471198E4 3 -6. 11489V461 0.-07322876804 3 -6.-77879035 0.-034851632E4 3 -6.-13322.767 0.-0715725814528 20.-472790597 0.-071873 227257 34.-5.09 V461 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7 14temratc! 0 pseudopotmeninalis not77 1150emratc! 0 pseudopotmeninalis not77 1151emratc! 0 pseudopotmeninalis not77 1152Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon85650314 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre885401E4 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre91853714 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre150566E4 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.635313499( 0.es:169781.866845 46.199eV)774 01V3001501V308746818859eV)0 0.8u )0 04551E+01 0.136 0.1367708E+01 ( 34.115eV)0 0)0 4571357721 28.497651.317 0.23214227247505 20068.7150597 0.23213828657505 200677630.767 0.75013691317505 200477256.767 0.75013323411619 20066825501 0.27913049762955 20045e510.767 0.7501287503E521 28.45703588 4 0. 7712790077721 28.34980501 0.27912252177721 28.337340.767 0.75011965611308 36.624560.767 0.7501072925E521 28.09.1960597 0.37710496 20655 200087563.613 0.23210424591619 2000873670597 0.23210216427505 200073801.317 0.23297343850257 34.664489.317 0.23297103511309 28.664423035 0.37792636127257 34.0572090597 0.27989519927257 34.0473601830 0.27988777070257 34.63799501 0.27985450162932 11.637252.317 0.23285243142932 11.637196.767 0.75083665502) 0647670597 0.2328 546132954 22.264190.767 0.75080489950257 34.6199030597 0.23279631190257 34.619669V461 0.23278633450257 34.619397.613 0.10841477434528 20.11.287.613 0.10838416602) 10.454.767 0.75035504470257 34.297661.317 0.23235453801309 28.69764 V461 0.23234514690257 34.697394035 0.37731988670257 34.28470588 4 0.37707722850257 34.6775440275 0.37726002570257 34.2730760597 0.27916553590257 34.649504.767 0.75013741291309 28.232739V461 0.232848630224 3 -6. 23309035 0.3776202651E4 3 -6. 1368 V461 0.-075888838E4 3 -6.-1360101 0.-148288786E4 3 -6.-222560597 0.-0713869369399 28.-37774035 0.-071682871E729 28.-475791569 0.1286-871873523 28.635313509( 0.es:169781.952375 46.199eV)774 01V3087461V308746818859eV)0 0.8u )0 04551E+01 0.136 0.1367708E+01 ( 34.115eV)0 0)0 438084E521 28.4971330597 0.2321438083E521 28.4971330597 0.2321351197E259 2006687680597 0.23213356638 39 206673460597 0.23213356638 39 206673460597 0.23213096070251 28.4536360461 0.37732777827721 28.6467700597 0.23212557567721 28.6461710597 0.23212557567721 28.6461710597 0.23212274511619 200337401.317 0.23210769990259 200092307035 0.377 0595711619 2000878330597 0.23215590147505 200088817035 0.377 0590147505 200088817035 0.37793863702) 659544035 0.37792720042954 22.054231.317 0.23292720032954 22.054231.317 0.23289231822954 22.04228188 4 0.37788286190257 34.643024.767 0.75084779670257 34.637070.767 0.75084779511309 28.637070.767 0.75083722002) 06478101 0.27981949162) 064300.767 0.75081389532954 22.2641470597 0.31481389402954 22.2641470597 0.31479369882) 01.59 V461 0.23240743670257 34.11.087.613 0.10838632202) 10.512.613 0.10838632202) 10.512.613 0.10837686890257 34.17725501 0.27932249162) 2847760597 0.27929973691309 28.28.1560461 0.37729973681309 28.28.1560461 0.37727939350257 34.6776030597 0.23213376502) 237640.767 0.75010656770257 34.264900.767 0.75010656750257 34.264900.767 0.750808130124 3 -6. 231V90597 0.-078820630E4 3 -6.-224000321 0.-7713541169399 28.-37141035 0.-7713541189399 28.-37141035 0.-7714416152954 22.-37923035 0.1286-871873523 28.635313519( 0.es:169782.037906 46.199eV)774 013.087461V308746818859eV)0 0.8u )0 04551E+01545V)0 0.1367708E+01 ( 34.115eV)0 0)0 438083E521 28.4971330597 0.2321434990E521 28.49704 V461 0.2321351196E259 2006687680597 0.23213356638 39 206673460597 0.23213356628 39 206673460597 0.23213096062955 20045e6360461 0.37732777827721 28.6467700597 0.23212557577721 28.3491710597 0.23212557567721 28.6461710597 0.23212274511619 200337401.317 0.23210769990259 200092307035 0.377 059571E505 2000888330597 0.23215590147505 200088817035 0.377 0590147505 200088817035 0.37793863690257 34.659544035 0.37792720042954 22.054231.317 0.23292720032954 22.054231.317 0.23289231780654 22.04428188 4 0.37788286190257 34.643024.767 0.75084779670257 34.637070.767 0.75084779670257 34.637070.767 0.75083722002) 06478101 0.27981949140257 34.664300.767 0.75081389382) 0291470597 0.31481389372) 0291470597 0.31479369901309 28.01.59 V461 0.23240743682) 11.087.613 0.10838632189399 28.10.512.613 0.10838632172) 10.512.613 0.10837686911309 28.17725501 0.27932249162) 2847760597 0.27929973702) 28.1560461 0.37729973681309 28.28.1560461 0.37727939360257 34.6776030597 0.23213376502) 237640.767 0.75010656791309 28.264900.767 0.75010656781309 28.264900.767 0.750808129424 3 -6. 231V90597 0.-078820632E4 3 -6.-224000321 0.-7713541189399 28.-37141035 0.-7713541189399 28.-37141035 0.-7714416152954 22.-37923035 0.1286-871873523 28.635313529( 0.es:169782.123437 46.199eV)774 0636087461V308746818859eV)0 0.8u )0 04551E+01545V)0 0.1367708E+01 ( 34.115eV)0 0)0 464963E521 28.497864.767 0.75014227247505 20068.7150597 0.23213828657505 200677630.767 0.75013691317505 200477256.767 0.75013323411619 20066825501 0.27913049747505 20065.510.767 0.75012875051619 20045703588 4 0. 7712790077721 28.34980501 0.27912252177721 28.337340.767 0.75011965611308 36.624560.767 0.7501072925E521 28.09.1960597 0.37710496 1E505 200088563.613 0.23210424591619 2000873670597 0.23210216427505 200073801.317 0.23297343827257 34.064489.317 0.23297103511309 28.664423035 0.37792636127257 34.0572090597 0.27989519927257 34.0473601830 0.27988776990257 34.63799501 0.27985450162932 11.637252.317 0.23285243162932 11.637196.767 0.75083665579399 28.2647670597 0.2328 546122) 664190.767 0.75080489950257 34.6199030597 0.23279631190257 34.619669V461 0.23278633501309 28.01.397.613 0.10841477440257 34.11.287.613 0.10838416582) 10.454.767 0.75035504482) 297661.317 0.23235453801309 28.69764 V461 0.23234514682) 297394035 0.37731988680257 34.28.70588 4 0.37707722860257 34.6775440275 0.37726002540257 34.6770760597 0.27916553580257 34.244504.767 0.75013741291309 28.232739V461 0.2328486323E4 3 -6. 23309035 0.377620265474 3 -6. 1368 V461 0.-07588883124 3 -6.-1.60101 0.-148288806E4 3 -6.-222560597 0.-0713869369399 28.-37774035 0.-0716828700257 34.-475791569 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7 15 78rillou i71154 78rillou i71155 78rillou i71156Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon115064E4 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre10175724 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre99E+04E4 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre18465474 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera te)= : Lagrange Multiplier tol0 once too high:.3.11.8272931679038/peforrrrrrrrrr+Try us 0a smaller time 334pnamiactio +Gram-Schmidt be 0000E+02) Warnsi:thogionamiactio /pefo1n)= 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.635313539( 0.es:169782.208967 46.199eV)774 0727087461V308746818859eV)0 0.8u )0 04551E+01545V)0 0.1367708E+01 ( 34.115eV)0 0)0 499940E251 28.4018160597 0.23214465427721 28.69.363.317 0.23213984297505 2006870540449 0.23213886917505 2004777880597 0.23213255272) 5 200468070.767 0.75013521491619 20035.4340449 0.23212980111619 20065.321.317 0.23212944351619 2004572240597 0.23213956691308 36.6245360321 0.31411774970251 28.424044035 0.377 0528470259 200087650.317 0.23210440338 39 20087410.767 0.75010118311619 2000735340449 0.2321012281E251 28.27349188 4 0.37710033060345 200077302.317 0.23297656540349 28.66457501 0.27992729627257 34.057233035 0.37789491702) 643352.094 0.23289183202) 64326 V461 0.23288294250257 34.637999035 0.37786623970257 34.6375720 0.13485928411309 28.63738101 0.27981676232954 22.26422588 4 0.37779441442) 01.6170275 0.37777001912) 6079530597 0.2327589694E469 2.2776530597 0.23245125650257 34.11.1340449 0.2323724 490257 34.1771340449 0.23236539147507 34.2949430597 0.23233790619399 28.29.19 035 0.37732387622954 22. 8.8130597 0.23231924402) 28.687.613 0.10825297462954 22.261884.613 0.10824160891) 262575.317 0.23220095850257 34.25746 V461 0.23217203262954 22.24468188 4 0.3777023824E4 3 -6. 1199188 4 0.3775471217E4 3 -6. 11489V461 0.-0732288 504 3 -6.-77879035 0.-03485164524 3 -6.-1.322.767 0.-0715725832954 22.-472790597 0.-071873 232954 22.-570981569 0.1286-871873523 28.635313549( 0.es:169782.2944989= 199eV)779 0.12943901V308746818859eV)0 0.8u )0 04551E+01545V)0 0.1367708E+01 ( 34.115eV)0 0)0 5208950259 2041.386.767 0.7501482113E521 28.477331.317 0.2321388894E521 28.4727940449 0.2321388894E521 28.4727940449 0.23213224611619 20065.986.767 0.7501306598E00 2065755501 0.27913022947505 20065.437.613 0.1081284788E00 20643961.317 0.23211836970251 28.424210.317 0.23211836970251 28.424210.317 0.23210434990259 2000873950597 0.23210434990259 2000873950597 0.23210512940341 28.0774621830 0.27910512930341 28.0774621830 0.27997978582) 2676621830 0.27993506470257 34.0594450597 0.23292874827257 34.0572730597 0.75092678379399 28.259219035 0.37789168032954 22.042264035 0.37789168032954 22.042264035 0.37788371479399 28.2420470597 0.31488197150257 34.6440270 0.1348 500172) 6641770 0.1348 500172) 6641770 0.13474264782) 207209035 0.37773212227257 34.197922.094 0.23239902700654 22.10785 V461 0.23237467027257 34.10119 035 0.37735549982) 29767501 0.27934907601309 28.697499035 0.37729112970257 34.273922.094 0.23229112970257 34.273922.094 0.23223879512) 26149 V461 0.23222176152954 22.26103501 0.27922176152954 22.26103501 0.27920893212) 2576850597 0.2326672000E4 3 -6. 118160597 0.2326671996E4 3 -6. 118160597 0.-77173731604 3 -6.-034730597 0.-07173731904 3 -6.-034730597 0.-0717072179399 28.-476460597 0.-7720110369399 28.-574721830 0.1286-871873523 28.635313559( 0.es:169782.3800299= 199eV)779 0.12943901V308746818859eV)0 0.8u )0 04551E+018V308746 0.1367708E+01 ( 34.115eV)0 0)0 544653E521 28.42.03101 0.27915255611619 2004135130597 0.23213767357505 200677463.317 0.2321369584E521 28.472269V461 0.23213293062) 5 2004681730597 0.23213327147505 20065.721.317 0.23212912162955 20045e1360461 0.37732704950259 206435720 0.13412067691308 36.6248380597 0.23213949511619 20032e5170275 0.37710491047505 20008854 V461 0.2321025601E251 28.2739081569 0.37715060857721 28.077377.56 0.43197669411309 28.664577.56 0.43195610992) 267017.56 0.4319541 811309 28.650964.767 0.75092877879399 28.25927501 0.27992223332954 22.054090.767 0.75090477619399 28.644620.767 0.75090246580654 22.04455 V461 0.23288637490257 34.6431201830 0.27988397127257 34.047054.767 0.75084235990257 34.664922.094 0.23281284790257 34.664139035 0.37772620350257 34.197761.317 0.23271777911309 28.197532.094 0.10.40309440257 34.107969.317 0.2321V149422954 22. 978370597 0.23235522147507 34.294666035 0.37732582470257 34.2848660461 0.37727688791) 27353501 0.27927599770257 34.273510.767 0.75026814340257 34.677297.613 0.10824555301309 28.26768101 0.27919644012) 2573450597 0.23218540901309 28.257018.317 0.232947144224 3 -6. 23577.56 0.4318058170E4 3 -6. 231V3.613 0.108925144824 +0152501 0.-771 08653E4 3 -6.-0338701 0.-7717886732954 22.-4786701 0.-7720941427257 34.-5.6981569 0.1286-871873523 28.635313569( 0.es:169783.2396019= 199eV)779 0545V)0 13.08746818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 5506567721 28.42.1960597 0.37715363840255 20041.807.613 0.10813688238 39 2067724 V461 0.23213585147505 2006689670597 0.23213322338 39 20667252.317 0.23213150370251 28.453784.767 0.75011857317505 200443987.613 0.10812645247505 200647410.767 0.75012202191619 20033720501 0.27912042657505 2006267700597 0.23210502662) 5 200088579035 0.37712088427505 2000734521830 0.27910553757721 28.07735 V461 0.23296401470257 34.064232.094 0.10.9602 482) 267129035 0.37794710342954 22.054772.094 0.23294014679399 28.259583035 0.37792889990257 34.054277.56 0.43191019602) 6437680597 0.232893 1319399 28.644322.094 0.23288422280654 22.044056.767 0.75087894627257 34.03391 V461 0.23286174634528 20.63744901 0.27981198632954 22.26409 035 0.37772085090654 22.1976160461 0.37771359911309 28.19741 V461 0.23240641 11309 28.11.059.317 0.2321V335650257 34.29.9130597 0.23233304782) 297063.317 0.23230581317257 34. 87322.094 0.23232337032954 22. 8725501 0.27927149217257 34. 77388.56 0.43126917837257 34. 7732588 4 0.37726074102) 27309 035 0.37717828802) 244852.317 0.232161 2062954 22.2443950597 0.23213424570257 34.239109.317 0.232965226804 3 -6. 236270 0.134541762024 2 -6. 0114701 0.-771 - 24524 3 -6.-033860597 0.-0718 59569399 28.-4794101 0.-1421219490257 34.-57774035 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7 15t Porin: 460 == CBrilliorunZont77ectmoesd8 158 Porin: 460 == CBrilliorunZont77ectmoesd8 15temratc! 0 pseudopotmeninalis not77 1160Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon196871E4 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre192779E4 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre19933914 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre87738114 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera te)= : Lagrange Multiplier tol0 once too high:.379271734012443350/peforrrrrrrrrr+Try us 0a smaller time 334pnamiactio +Gram-Schmidt be 0000E+02) Warnsi:thogionamiactio /pefo1n)= 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera te)= : Lagrange Multiplier tol0 once too high:.357227166706436870E4 07rrrrrrrrrr+Try us 0a smaller time 334pnamiactio +Gram-Schmidt be 0000E+02) Warnsi:thogionamiactio /pefo1n)= 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.635313579( 0.es:169783.325132 46.199eV)774 05129439013.08746818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 5446527505 20042.03101 0.27915255611619 2004135130597 0.23213767362955 200477463.317 0.23213695850259 20677269V461 0.23213293062) 5 2004681730597 0.2321332713E521 28.457721.317 0.23212912162955 20045e1360461 0.37732704950259 206435720 0.13412067691308 36.6248380597 0.23213949511619 20032e5170275 0.37710491047505 20008854 V461 0.2321025601E251 28.2739081569 0.37715060857721 28.077377.56 0.43197669370257 34.064577.56 0.43195610982) 267017.56 0.4319541 827257 34.057964.767 0.75092878011309 28.65027501 0.27992223327257 34.057090.767 0.75090477462932 11.644620.767 0.75090246590654 22.64355 V461 0.23288637450257 34.6441201830 0.27988397127257 34.047054.767 0.75084235982) 029922.094 0.23281284762) 664139035 0.37772620340257 34.197761.317 0.23271777901309 28.197532.094 0.10.40309482) 10.969.317 0.2321V149422954 22. 978370597 0.23235522082) 297666035 0.37732582480257 34.28.8660461 0.37727688760257 34.67753501 0.27927599760257 34.677510.767 0.75026814391) 273297.613 0.10824555252954 22.26168101 0.27919643970257 34.2573450597 0.23218540891) 257018.317 0.232947143824 3 -6. 23577.56 0.4318058169E4 3 -6. 231V3.613 0.108924899314 +0152501 0.-771 08691E4 3 -6.-0338701 0.-7717886750257 34.-4386701 0.-7720941432954 22.-576981569 0.1286-871873523 28.635313589( 0.es:169783.410662 46.199eV)774 0.129439013.08746818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 5369227505 20041.822.094 0.23215208960345 200417386.767 0.7501388894E521 28.4727940449 0.2321388894E521 28.4727940449 0.2321322461E505 200457986.767 0.7501306598E00 2065755501 0.27913022947505 20065.4380597 0.2321284788E00 20643961.317 0.23211836970251 28.424210.317 0.23211836970251 28.424210.317 0.23210435007505 2000873950597 0.23210434990259 2000873950597 0.23210512940341 28.0774621830 0.27910512940341 28.0774621830 0.27997978582) 2676621830 0.27993507127257 34.0574450597 0.23292874162932 11.6572730597 0.750926783 2) 659219035 0.37789168032954 22.042264035 0.37789168022954 22.042264035 0.37788371462932 11.6440470597 0.31488197150257 34.6440270 0.1348 500162) 6641770 0.1348 500162) 6641770 0.13474264772) 607209035 0.37773212211309 28.197922.094 0.23239902690257 34.17785 V461 0.23237467027257 34.10119 035 0.37735549990257 34.69767501 0.27934907601309 28.697499035 0.37729112970257 34.273922.094 0.23229112950257 34.273922.094 0.23223879512) 26149 V461 0.23222176162954 22.26103501 0.27922176152954 22.26103501 0.27920893201309 28.6576850597 0.2326672006E4 3 -6. 118160597 0. 326671982E4 3 -6. 118160597 0.-77173731204 3 -6.-034730597 0.-07173732504 3 -6.-034730597 0.-07170721 2) -476460597 0.-7720110369399 28.-574721830 0.1286-871873523 28.635313599( 0.es:169783.496193 46.199eV)774 0.129439013.08746818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 496 18E00 204777230597 0.23214465427721 28.69.363.317 0.23213984297505 200687053.317 0.23213886917505 200477789V461 0.23213255272) 5 200468070.767 0.75013521491619 20035.4340449 0.2321298011E505 200457321.317 0.23212944351619 2004572240597 0.23213956691308 36.6245360321 0.31411774981308 36.624044035 0.377 0528470259 200087650.317 0.23210440338 39 20087410.767 0.75010118311619 2000735340449 0.2321012281E251 28.27349188 4 0.3771003307E251 28.273302.317 0.23297656550257 34.66457501 0.27992729627257 34.057233035 0.37789491719399 28.644352.094 0.23289183202) 64326 V461 0.23288294250257 34.637999035 0.37786623962932 11.6375720 0.1348592840E257 34.03338101 0.27981676222) 66422588 4 0.37779441442) 01.6170275 0.37777001912) 6079530597 0.2327589694E469 2.2776530597 0.23245125650257 34.11.1340449 0.2323724 482) 10.1340449 0.2323653913E469 2. 979430597 0.2323379063E469 2. 9719 035 0.37732387632954 22. 878130597 0.23231924391) 28.687.613 0.10825297470257 34.262884.613 0.10824160891) 262575.317 0.23220095862954 22.25746 V461 0.23217203250257 34.24468188 4 0.3777023833E4 3 -6. 1199188 4 0.3775471203E4 3 -6. 11489V461 0.-07322880704 3 -6.-77879035 0.-03485164824 3 -6.-1.322.767 0.-0715725832954 22.-472790597 0.-071873 232954 22.-570981569 0.1286-871873523 28.635313609( 0.es:169783.581724 46.199eV)774 01V30015013.08746818859eV)0 0.8u )0 04551E+01 0.136545V)0 7708E+01 ( 34.115eV)0 0)0 4571317505 20049.651.317 0.23214440427721 28.69.2950597 0.23213828657505 200677630.767 0.75013691317505 200477256.767 0.75013323411619 20066825501 0.27913049762955 20045e510.767 0.7501287503E521 28.45703588 4 0. 7712790077721 28.34980501 0.27912252182) 5 200337340.767 0.75011965611308 36.624560.767 0.7501072925E521 28.09.1960597 0.37710496 20655 200087563.613 0.23210424591619 2000873670597 0.23210216427505 200073801.317 0.23297343840349 28.664489.317 0.23297103511309 28.664423035 0.37792636132954 22.0542090597 0.27989519919399 28.6443601830 0.27988776982) 03799501 0.27985450150257 34.637252.317 0.23285243134528 20.637196.767 0.75083665502) 0647670597 0.2328 546122) 664190.767 0.75080490042954 22.0199030597 0.23279631182) 01.669V461 0.23278633472) 01.397.613 0.10841477440257 34.11.287.613 0.10838416590257 34.177454.767 0.75035504490257 34.697661.317 0.23235453782) 29764 V461 0.23234514670257 34.297394035 0.37731988691) 28.70588 4 0.37707722850257 34.6775440275 0.37726002570257 34.2730760597 0.27916553602) 244504.767 0.75013741280654 22.232739V461 0.232848631824 3 -6. 23309035 0.3776202633E4 3 -6. 1168 V461 0.-075888826E4 3 -6.-1.60101 0.-14828879014 3 -6.-222560597 0.-0713869369399 28.-37774035 0.-0716828700257 34.-475791569 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7 161emratc! 0 pseudopotmeninalis not77 1162emratc! 0 pseudopotmeninalis not77 116 78rillou i71164Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon899E+0E4 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre92621014 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre10048724 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre11022314 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.635313619( 0.es:169783.667254 46.199eV)774 01V30874613.08746818859eV)0 0.8u )0 04551E+01 0.136545V)0 7708E+01 ( 34.115eV)0 0)0 438083E521 28.4971330597 0.2321434990E521 28.49704 V461 0.2321351196E259 2006687680597 0.23213356638 39 206673460597 0.23213356638 39 206673460597 0.23213096062955 20045e6360461 0.37732777827721 28.6467700597 0.23212557567721 28.6461710597 0.23212557567721 28.6461710597 0.23212274511619 200337401.317 0.23210769990259 200092307035 0.377 0595711619 2000878330597 0.23215590147505 200088817035 0.377 0590147505 200088817035 0.37793863702) 659544035 0.37792720052) 659231.317 0.23292720042954 22.054231.317 0.23289231819399 28.64428188 4 0.37788286162932 11.644024.767 0.75084779670257 34.637070.767 0.75084779650257 34.637070.767 0.75083722002) 06478101 0.27981949162) 064300.767 0.75081389390257 34.6641470597 0.31481389382) 0291470597 0.31479369942954 22.01959 V461 0.23240743690257 34.11.087.613 0.10838632190257 34.177512.613 0.10838632189399 28.10.512.613 0.10837686911309 28.17725501 0.27932249150257 34.6847760597 0.27929973702) 28.1560461 0.37729973691309 28.28.1560461 0.37727939370257 34.2736030597 0.23213376502) 237640.767 0.75010656781309 28.264900.767 0.75010656761309 28.264900.767 0.7508081260E4 3 -6. 231V90597 0.-07882060704 3 -6.-224000321 0.-7713541189399 28.-37141035 0.-7713541189399 28.-37141035 0.-7714416152954 22.-37923035 0.1286-871873523 28.635313629( 0.es:169783.752785 46.199eV)774 013.0874613.08746818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 438084E521 28.4971330597 0.2321434990E521 28.49704 V461 0.23213511957721 28.4687680597 0.23213356647505 2006683460597 0.23213356647505 2006683460597 0.23213096062955 20045e6360461 0.37732777827721 28.6467700597 0.23212557567721 28.6461710597 0.23212557567721 28.6461710597 0.23212274511619 200337401.317 0.23210769982) 5 200092307035 0.377 059571E505 2000888330597 0.23215590147505 200088817035 0.377 0590147505 200088817035 0.37793863552) 659544035 0.37792720162932 11.657231.317 0.23292720042954 22.054231.317 0.23289231780654 22.04428188 4 0.37788286190257 34.643024.767 0.75084779682) 037070.767 0.75084779662) 037070.767 0.75083721990257 34.66478101 0.27981949132954 22.264300.767 0.75081389411309 28.6641470597 0.31481389382) 0291470597 0.31479369901309 28.01.59 V461 0.23240743670257 34.11.087.613 0.10838632190257 34.177512.613 0.10838632189399 28.10.512.613 0.10837686900654 22.10725501 0.27932249162) 2847760597 0.27929973691309 28.28.1560461 0.37729973661309 28.28.1560461 0.37727939380654 22.2736030597 0.23213376512) 237640.767 0.75010656791309 28.264900.767 0.75010656741309 28.264900.767 0.7508081292E4 3 -6. 231V90597 0.-078820632E4 3 -6.-224000321 0.-7713541152954 22.-37141035 0.-7713541189399 28.-37141035 0.-7714416169399 28.-37923035 0.1286-871873523 28.635313639( 0.es:169783.838316 46.199eV)774 06360874613.08746818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 464963E521 28.497864.767 0.75014440427721 28.69.2950597 0.23213828657505 200677630.767 0.75013691317505 200477256.767 0.75013323411619 20066825501 0.27913049762955 20045e510.767 0.7501287503E521 28.45703588 4 0. 7712790077721 28.34980501 0.27912252177721 28.337340.767 0.75011965627721 28.624560.767 0.7501072925E521 28.09.1960597 0.37710496 1E505 200088563.613 0.23210424591619 2000873670597 0.23210216427505 200073801.317 0.23297343840349 28.664489.317 0.23297103511309 28.664423035 0.37792636127257 34.0572090597 0.27989519932954 22.0423601830 0.27988776950257 34.63799501 0.27985450162932 11.637252.317 0.23285243162932 11.637196.767 0.75083665622) 6647670597 0.2328 546111309 28.664190.767 0.75080489932954 22.0199030597 0.23279631211309 28.01.669V461 0.23278633472) 01.397.613 0.10841477427257 34.11.287.613 0.10838416590257 34.177454.767 0.75035504470257 34.297661.317 0.23235453819399 28.29.64 V461 0.23234514669399 28.29.394035 0.37731988680257 34.28.70588 4 0.37707722850257 34.6775440275 0.37726002570257 34.2730760597 0.27916553622954 22. 4450501 0.27913741270257 34.239739V461 0.232848632524 3 -6. 23309035 0.3776202648E4 3 -6. 1168 V461 0.-075888837E4 3 -6.-1.60101 0.-14828880704 3 -6.-222560597 0.-0713869352954 22.-37774035 0.-0716828700257 34.-475791569 0.1286-871873523 28.635313649( 0.es:169783.923846 46.199eV)774 07270874613.08746818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 496 18E00 204777230597 0.23214778577721 28.41421501 0.27913984307505 2004870540449 0.23213886917505 200477789V461 0.23213255272) 5 200468070.767 0.7501352148E00 206574340449 0.23212980111619 20065.321.317 0.23212944362955 20045e2240597 0.23213956691308 36.6245360321 0.31411774970251 28.424044035 0.377 0528470259 200087650.317 0.23210440338 39 20087410.767 0.75010118311619 2000735340449 0.2321012281E251 28.27349188 4 0.37710033060345 200077302.317 0.23297656540349 28.66457501 0.27992729642954 22.054233035 0.37789491732954 22.042352.094 0.23289183219399 28.64426 V461 0.23288294227257 34.033999035 0.37786623982) 0375720 0.13485928411309 28.63738101 0.27981676240257 34.66422588 4 0.37779441442) 01.6170275 0.3777700194E469 2.2779530597 0.2327589694E469 2.2776530597 0.23245125650257 34.11.1340449 0.2323724 511309 28.1771340449 0.2323653913E469 2. 979430597 0.23233790622954 22. 9719 035 0.37732387502) 28.8130597 0.23231924417257 34. 87687.613 0.10825297462954 22.261884.613 0.10824161027257 34.262575.317 0.23220095870257 34.25746 V461 0.23217203241309 28.24468188 4 0.3777023827E4 3 -6. 1199188 4 0.3775471237E4 3 -6. 11489V461 0.-07322880104 3 -6.-77879035 0.-03485160524 3 -6.-1.322.767 0.-0715725800257 34.-472790597 0.-071873 227257 34.-5.09 V461 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7 165 78rillou i71166 78rillou i7116t Porin: 460 == CBrilliorunZont77ectmoesd8 168Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon1018 504 - error( bfore)= 838287 -603 ( -04 1142109E-1 08error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre10021914 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre189691E4 - er 2) bfore)= 838287 -603 ( -04 1142109E-1 08error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre19906914 - er 2) bfore)= 838287 -603 ( -04 1142109E-1 08error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera te)= : Lagrange Multiplier tol0 once too high:.3.6237918728238705/peforrrrrrrrrr+Try us 0a smaller time 334pnamiactio +Gram-Schmidt be 0000E+02) Warnsi:thogionamiactio /pefo1n)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.635313659( 0.es:1697841989377 46.199eV)774 0.129439013.08746818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 5208960345 200417386.767 0.7501482113E521 28.477331.317 0.2321388894E521 28.4727940449 0.2321388893E521 28.4727940449 0.23213224611619 20065.986.767 0.7501306598E00 2065755501 0.27913022947505 20065.4380597 0.2321284788E00 20643961.317 0.23211836970251 28.424210.317 0.23211836960251 28.424210.317 0.23210434990259 2000873950597 0.23210434990259 2000873950597 0.23210512940341 28.0774621830 0.27910512940341 28.0774621830 0.27997978592) 2676621830 0.27993506679399 28.2594450597 0.23292874152) 6592730597 0.75092678790257 34.659219035 0.3778916804E469 2.242264035 0.37789168032954 22.042264035 0.37788371462932 11.6440470597 0.31488197150257 34.6440270 0.1348 500162) 6641770 0.1348 500162) 6641770 0.13474264772) 607209035 0.37773212227257 34.197922.094 0.23239902689399 28.10.85 V461 0.23237467027257 34.10119 035 0.37735550019399 28.29.67501 0.27934907601309 28.697499035 0.37729112970257 34.273922.094 0.23229112960257 34.273922.094 0.23223879527257 34.26249 V461 0.23222176162954 22.26103501 0.27922176162954 22.26103501 0.27920893190257 34.6576850597 0.232667- erE4 3 -6. 118160597 0.2326671995E4 3 -6. 118160597 0.-77173731604 3 -6.-034730597 0.-07173731804 3 -6.-034730597 0.-0717072179399 28.-476460597 0.-7720110369399 28.-574721830 0.1286-871873523 28.635313669( 0.es:16978419949089= 199eV)779 0.129439013.08746818859eV)0 0.8u )0 04551E+018V308746545V)0 7708E+01 ( 34.115eV)0 0)0 544653E521 28.42.03101 0.27915391272) 5 20041.88101 0.27913767362955 200477463.317 0.2321369584E521 28.472269V461 0.23213293062) 5 2004681730597 0.23213327147505 20065.721.317 0.23212912162955 20045e1360461 0.37732704950259 206435720 0.13412067691308 36.6248380597 0.23213949511619 20032e5170275 0.37710491047505 20008854 V461 0.2321025601E251 28.2739081569 0.37715060857721 28.077377.56 0.43197669411309 28.664577.56 0.43195610982) 267017.56 0.4319541 802) 659964.767 0.75092877979399 28.25927501 0.27992223302) 659090.767 0.75090477532954 22.042620.767 0.75090246580654 22.04455 V461 0.23288637490257 34.6431201830 0.27988397119399 28.644054.767 0.75084235990257 34.664922.094 0.23281284822) 664139035 0.37772620350257 34.197761.317 0.23271777911309 28.197532.094 0.10.40309427257 34.101969.317 0.2321V149447507 34.2948370597 0.23235522147507 34.294666035 0.37732582480257 34.28.8660461 0.37727688819399 28.27753501 0.27927599750257 34.677510.767 0.75026814350257 34.677297.613 0.10824555270257 34.26268101 0.27919644012) 2573450597 0.23218540862954 22.257018.317 0.2329471433E4 3 -6. 23577.56 0.4318058170E4 3 -6. 231V3.613 0.108925721214 +0152501 0.-771 0864904 3 -6.-0338701 0.-7717886732954 22.-4786701 0.-7720941427257 34.-5.6981569 0.1286-871873523 28.635313679( 0.es:16978419544809= 199eV)779 0545V)0 63608746818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 5915272) 5 20043.3081569 0.37715822382) 5 20043.05501 0.27913859462955 20047771401 0.27913527762) 5 200468811.317 0.23213439062) 5 200468570.767 0.75013599691308 36.6576460597 0.23212952211305 20045e2450597 0.2321257401E251 28.6432160597 0.2321257344E251 28.64321501 0.27912087150258 36.62489188 4 0.37710782382) 5 20009234188 4 0.37710567920655 2000877570275 0.37710 55011619 2000736330597 0.23215869157721 28.077400.767 0.7509930 227257 34.077023035 0.37797205392) 267451.317 0.23296120772) 66.1560461 0.37793773390257 34.6595170275 0.37786229790257 34.6374650597 0.23285666750257 34.637311.317 0.23284691450257 34.6370460597 0.23285423511309 28.6229730 0.1348 597660257 34.66420501 0.27976162650257 34.67772 035 0.37772.12690257 34.194840.767 0.75070863660257 34.194283035 0.37744410500257 34.12.0850597 0.23236376670257 34.297899035 0.37733799162) 2971970597 0.23232322102) 28.79 035 0.37728196370257 34.273700.767 0.75028179260257 34.67769 035 0.37725501642954 22.262939V461 0.23223316670257 34.2673450597 0.23220150340257 34.257483035 0.377 5539050257 34.2442280597 0.23212957270257 34.2395260461 0.3777922713E4 3 -6. 231560461 0.3772223970E4 3 -6. 60501 0.-77329561114 3 -6.-7789701 0.-7714591069399 28.-37972.767 0.-0723747082) -674621830 0.1286-871873523 28.635313689( 0.es:16978570400119= 199eV)779 05129439063608746818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 591701E251 28.43.3130597 0.23215679582) 5 20042266701 0.27913893932955 2004778081569 0.37713667990259 2004771V3.613 0.10813425611619 2004685330597 0.23213325227505 20065.7160597 0.23212941691308 36.6572160597 0.2321263368E00 206433780597 0.23212426781301 28.33781501 0.27912089527721 28.6248981569 0.3771572765E521 28.09.1921830 0.2791062171E505 2000889030597 0.23210039747505 200077320.317 0.2321000481E251 28.27322588 4 0.37799042292) 267951.317 0.23297220511309 28.66445501 0.2799622240E257 34.0621850461 0.37793882342954 22.0545470597 0.31489164602) 643263.317 0.23286011370257 34.6374050597 0.23285213760257 34.637188.56 0.43184358382) 02995588 4 0.37779387142) 01.6030597 0.23276336569399 28.6777720 0.13473535929399 28.677009035 0.37771108790257 34.194350.317 0.23243995160257 34.1129720597 0.23238604750257 34.10.50 035 0.37732359380654 22.28.806035 0.37731041027257 34.287447.613 0.10829497032954 22. 870270 0.13428601227257 34.273783035 0.37726779637257 34. 77287.613 0.10821511970257 34.25785501 0.27920742802) 25764501 0.27917603490257 34.647790.317 0.23211369090654 22.2390940449 0.232783381824 3 -6. 23132.094 0.10.679396914 2 -6. 0118501 0.-77314404414 3 -6.-778560597 0.-0714325232954 22.-348981569 0.-0723466027257 34.-6738501 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7 16temratc! 0 pseudopotmeninalis not77 1170emratc! 0 pseudopotmeninalis not77 1171emratc! 0 pseudopotmeninalis not77 1172Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon18412704 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre18491504 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre91353614 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre84124214 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.635313699( 0.es:16978571255419= 199eV)779 0.129439063608746818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 6812162955 20045.74901 0.27915250711619 200413500.767 0.75013914427721 28.677863.317 0.23213914427721 28.677863.317 0.23213436081301 28.3685621830 0.27913110947505 20065.677.56 0.43112920247505 20065.1580597 0.23212779990259 2004447760597 0.27912183281301 28.337153.317 0.23212183281301 28.337153.317 0.23218E+1411619 200087685.317 0.23218E+1411619 200087685.317 0.2321819111E251 28.273732.317 0.23297600311309 28.664559.317 0.23296987369399 28.664394035 0.37796930450257 34.662376035 0.37796930440257 34.662376035 0.37793447962932 11.657429035 0.37793447962932 11.657429035 0.37789440280654 22.044338.56 0.43184191690257 34.664910.767 0.75084176022) 664906035 0.37776838729399 28.677909035 0.37776838729399 28.677909035 0.37775356669399 28.677494035 0.37772247990257 34.194660.317 0.23243365650257 34.11.800.767 0.75040292111309 28.177964.767 0.75032713612954 22. 87901.317 0.23235727862954 22.287362.094 0.23229631412954 22. 87063.317 0.23229631391) 28.063.317 0.23227190537257 34. 77399035 0.37721734982) 254914035 0.37721734982) 254914035 0.377.1212862954 22.241956.767 0.750835386324 3 -6. 232730597 0.750835384324 3 -6. 232730597 0.-77279274624 3 -6.-777600597 0.-77279275424 3 -6.-777600597 0.-771353 811309 28.-346830597 0.-7722625090654 22.-6.1571830 0.1286-871873523 28.635313709( 0.es:16978572115729= 199eV)779 0.129439063608746818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 4678182) 5 20039794101 0.0 4121081301 28.387426.767 0.75014007317505 200482116.767 0.7501382264E521 28.47261401 0.27913521472) 5 2004687940449 0.23212933991308 36.65719 035 0.3771292103E521 28.457160.767 0.75012889911305 20045e0760597 0.27912396211305 200433732.317 0.2321201433E721 28.6246V3.613 0.1081040068E00 200873021830 0.2791025016E251 28.2738921830 0.2791024513E521 28.273879035 0.37712016347505 200077256.767 0.7509763560E257 34.06256 V461 0.23297229850257 34.66245 V461 0.23294942742954 22.05483501 0.27994570990257 34.05473501 0.27992344417257 34.25712 V461 0.23290925062932 11.64474101 0.0 84077350257 34.664879035 0.37783204782) 22464188 4 0.37777934742) 01.2070275 0.37777622632954 22.019122.094 0.23275652417257 34.207586035 0.37774782529399 28.677350.317 0.23243680032954 22.11.886035 0.37739433389399 28.10.6760597 0.27933744142) 29718101 0.27932525241309 28.28.851.317 0.23231609090654 22.287601.317 0.23235464340257 34.682290.767 0.75025950919399 28.277062.094 0.23223372070257 34.267360.767 0.75022920230257 34.267237.613 0.10814720422954 22. 44006035 0.377958805324 3 -6. 23609035 0.377579244rE4 3 -6. 115760597 0.-77269201804 3 -6.-037330597 0.-77670182024 3 -6.-1.824035 0.-0712236670257 34.-343300597 0.-7721229782) -577771830 0.1286-871873523 28.635313719( 0.es:1697857296603 46.199eV)774 01V30015063608746818859eV)0 0.8u )0 04551E+01 0.136545V)0 7708E+01 ( 34.115eV)0 0)0 4980047505 200432763.613 0.10814980047505 200432763.613 0.10814131370251 28.487454.767 0.75013612632955 200477044035 0.377 3612622955 200477044035 0.377 2930370251 28.453186.767 0.7501289833E521 28.4570981569 0.3771262448E00 20643353.317 0.2321262448E00 20643353.317 0.23211925391308 36.624451.317 0.232 0527127259 2000876460597 0.23210507747505 2000885930597 0.23210037811619 20007331401 0.27910037811619 20007331401 0.27998457469399 28.664794035 0.37796833492) 267350.317 0.23296833492) 267350.317 0.23293704927257 34.057499035 0.37787963742) 032936035 0.37787963742) 032936035 0.37784935434528 20.637112.613 0.10882818729399 28.6245360321 0.31480320719399 28.61.8570275 0.37778598672) 01.388.56 0.43178598662) 01.388.56 0.43176259417257 34.207751.317 0.23243303827257 34.11.784.767 0.75036998729399 28.10.06 V461 0.23234772322954 22. 974621830 0.27934772322954 22. 974621830 0.27934578162) 297409035 0.37729308360257 34.273975.317 0.23229308360257 34.273975.317 0.23224358427257 34.2626280597 0.23219787970257 34.257385.317 0.23211405512) 23710501 0.27911405502) 23710501 0.2795028744E4 3 -6. 113681569 0.-07372994904 3 -6.-1.01501 0.-7715463250257 34.-2084701 0.-7715463260257 34.-2084701 0.-7719292490257 34.-57250.317 0.1286-871873523 28.635313729( 0.es:1697857382133 46.199eV)774 01V30874663608746818859eV)0 0.8u )0 04551E+01 0.136545V)0 7708E+01 ( 34.115eV)0 0)0 464963E521 28.497864.767 0.75014440417505 20049.2950597 0.23213828657505 200677630.767 0.75013691317505 200477256.767 0.75013323411619 20066825501 0.27913049762955 20045e510.767 0.7501287503E521 28.45703588 4 0. 7712790077721 28.34980501 0.27912252177721 28.337340.767 0.75011965611308 36.624560.767 0.7501072925E521 28.09.1960597 0.37710496 20655 200087563.613 0.23210424591619 2000873670597 0.23210216427505 200073801.317 0.23297343840349 28.664489.317 0.23297103520349 28.664423035 0.37792636179399 28.2592090597 0.27989519922954 22.0423601830 0.27988777090257 34.63799501 0.27985450150257 34.637252.317 0.2328524310E257 34.033196.767 0.75083665482) 2247670597 0.2328 546172) 224190.767 0.75080489942954 22.0199030597 0.23279631142) 01.669V461 0.23278633492) 01.397.613 0.10841477450257 34.11.287.613 0.10838416590257 34.177454.767 0.75035504470257 34.297661.317 0.23235453770257 34.29764 V461 0.23234514650257 34.29.394035 0.37731988680257 34.28.70588 4 0.37707722860257 34.6775440275 0.37726002560257 34.6770760597 0.27916553622954 22. 4450501 0.27913741290654 22.239739V461 0.2328486349E4 3 -6. 23309035 0.3776202650E4 3 -6. 1168 V461 0.-07588882904 3 -6.-1.60101 0.-14828880624 3 -6.-222560597 0.-0713869352954 22.-37774035 0.-0716828700257 34.-475791569 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7 17 78rillou i71174 78rillou i71175 78rillou i71176Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon993659E4 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre94336124 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre95223824 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre957401E4 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.635313739( 0.es:1697857467664 46.199eV)774 013.0874663608746818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 5663827721 28.4226240597 0.23214227247505 20068.7150597 0.23213828657505 200677630.767 0.75013691317505 200477256.767 0.75013323417505 20046825501 0.27913049762955 20045e510.767 0.7501287503E521 28.45703588 4 0. 7712790077721 28.34980501 0.27912252177721 28.337340.767 0.75011965611308 36.624560.767 0.7501072925E521 28.09.1960597 0.37710496 20655 200087563.613 0.23210424591619 2000873670597 0.23210216427505 200073801.317 0.23297343869399 28.664489.317 0.23297103482) 267423035 0.37792636162932 11.6572090597 0.27989519922954 22.0423601830 0.2798877710E257 34.03399501 0.27985450150257 34.637252.317 0.23285243182) 037196.767 0.75083665222) 6647670597 0.2328 546090257 34.664190.767 0.75080490192) 01.9030597 0.23279631142) 01.669V461 0.23278633532954 22.019397.613 0.10841477411309 28.11.287.613 0.1083841660E257 34.177454.767 0.75035504462) 297661.317 0.23235453801309 28.69764 V461 0.23234514682) 297394035 0.37731988670257 34.28.70588 4 0.37707722860257 34.6775440275 0.37726002580654 22.2730760597 0.27916553622954 22. 4450501 0.27913741280654 22.232739V461 0.2328486290E4 3 -6. 23309035 0.3776202636E4 3 -6. 1168 V461 0.-07588884004 3 -6.-1.60101 0.-148288788E4 3 -6.-222560597 0.-0713869332954 22.-34774035 0.-0716828700257 34.-475791569 0.1286-871873523 28.635313749( 0.es:1697857553195 46.199eV)774 06360874663608746818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 4980047505 200432763.613 0.10814980047505 200432763.613 0.10814131381301 28.387454.767 0.75013612622955 200477044035 0.377 3612622955 200477044035 0.377 2930370251 28.453186.767 0.75012898347505 20065.0981569 0.3771262448E00 20643353.317 0.2321262448E00 20643353.317 0.23211925391308 36.624451.317 0.232 052711E505 2000886460597 0.23210507747505 2000885930597 0.23210037811619 20007331401 0.27910037791619 20007331401 0.27998457440349 28.664794035 0.3779683350E257 34.062350.317 0.2329683348E257 34.062350.317 0.232937049 2) 659499035 0.37787963790257 34.637936035 0.37787963760257 34.637936035 0.37784935427257 34.033112.613 0.10882818532954 22.0245360321 0.31480320919399 28.61.8570275 0.37778598692) 01.388.56 0.43178598672) 01.388.56 0.43176259417257 34.207751.317 0.23243303811309 28.11.784.767 0.75036998729399 28.10.06 V461 0.23234772342) 2974621830 0.27934772342) 2974621830 0.27934578150257 34.29.409035 0.37729308360257 34.273975.317 0.23229308330257 34.273975.317 0.23224358430257 34.2676280597 0.23219788002) 257385.317 0.23211405530257 34.23710501 0.27911405480257 34.23710501 0.2795028669E4 3 -6. 113681569 0.-07372984704 3 -6.-1.01501 0.-7715463227257 34.-2084701 0.-7715463247257 34.-2084701 0.-7719292482) -57250.317 0.1286-871873523 28.635313759( 0.es:1697857638725 46.199eV)774 07270874663608746818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 4678182) 5 20039794101 0.0 4121081301 28.387426.767 0.75014007307505 200487116.767 0.75013822657505 20067761401 0.27913521481301 28.3687940449 0.2321293398E00 2065719 035 0.3771292103E521 28.457160.767 0.75012889911305 20045e07 035 0.37712396222955 200433732.317 0.2321201433E721 28.6246V3.613 0.1081040068E00 200873021830 0.2791025016E251 28.2738921830 0.2791024513E521 28.273879035 0.37712016347505 200077256.767 0.7509763560E257 34.06256 V461 0.23297229850257 34.66245 V461 0.23294942732954 22.05483501 0.27994571017257 34.25773501 0.27992344432954 22.05412 V461 0.23290925072) 04474101 0.0 84077350257 34.664879035 0.37783204760257 34.66464188 4 0.37777934732954 22.0192070275 0.37777622632954 22.019122.094 0.2327565240E257 34.007586035 0.37774782529399 28.677350.317 0.23243680011309 28.11.886035 0.37739433390257 34.1776760597 0.27933744150257 34.29.18101 0.27932525232954 22. 87851.317 0.23231609090654 22.287601.317 0.23235464332954 22. 87290.767 0.75025950919399 28.277062.094 0.23223372070257 34.267360.767 0.75022920230257 34.267237.613 0.10814720419399 28.244006035 0.3779588044E4 3 -6. 23609035 0.3775792458E4 3 -6. 115760597 0.-77269202504 3 -6.-037330597 0.-77670182124 3 -6.-1.824035 0.-0712236670257 34.-343300597 0.-7721229782) -577771830 0.1286-871873523 28.635313769( 0.es:1697857724256 46.199eV)774 0.129439063608746818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 5250711619 200413500.767 0.75014294870251 28.487899035 0.37713914427721 28.677863.317 0.23213914427721 28.677863.317 0.23213436081301 28.3685621830 0.27913110947505 20065.677.56 0.4311292023E521 28.4571580597 0.23212779990259 2004447760597 0.27912183281301 28.337153.317 0.23212183281301 28.337153.317 0.23218E+1411619 200087685.317 0.23218E+1411619 200087685.317 0.2321819111E251 28.273732.317 0.23297600320349 28.664559.317 0.23296987350257 34.662394035 0.37796930450257 34.662376035 0.37796930440257 34.662376035 0.37793447979399 28.259429035 0.37793447979399 28.259429035 0.37789440272) 044338.56 0.43184186320257 34.6649081569 0.37784181390257 34.6649070275 0.37776838732954 22.077909035 0.37776838729399 28.677909035 0.37775356672) 607494035 0.37772247990257 34.194660.317 0.23243365640257 34.11.800.767 0.75040292127257 34.101964.767 0.75032713627257 34.287901.317 0.23235727880257 34.28.362.094 0.23229631412954 22. 87063.317 0.23229631382954 22. 87063.317 0.23227190560257 34.273399035 0.37721734990257 34.657914035 0.37721734970257 34.657914035 0.377.1212862954 22.241956.767 0.750835391424 3 -6. 232730597 0.750835383124 3 -6. 232730597 0.-772792703E4 3 -6.-777600597 0.-77279273624 3 -6.-777600597 0.-771353 790257 34.-346830597 0.-7722625082) -671571830 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7 17t Porin: 460 == CBrilliorunZont77ectmoesd8 178 Porin: 460 == CBrilliorunZont77ectmoesd8 17temratc! 0 pseudopotmeninalis not77 1180Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon96378624 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre18209504 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre19382024 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre19827624 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.635313779( 0.es:1697857809787 46.199eV)774 0.129439063608746818859eV)0 0.8u )0 04551E+018V308746545V)0 7708E+01 ( 34.115eV)0 0)0 5675372) 5 20042365501 0.27914369327721 28.69.101.317 0.23213893957505 2006778081569 0.37713668011619 2004771V3.613 0.10813425611619 2004685330597 0.23213325227505 20065.7160597 0.23212941691308 36.6572160597 0.23212633667721 28.6463780597 0.23212426781301 28.33781501 0.27912089547505 2006248981569 0.3771572765E521 28.09.1921830 0.27910621720655 2000879030597 0.23210039747505 200077320.317 0.2321000481E251 28.27322588 4 0.37799042311309 28.664951.317 0.23297220531309 28.66445501 0.2799622240E257 34.0621850461 0.37793882290257 34.0545470597 0.31489164572) 044263.317 0.23286011370257 34.6374050597 0.23285213670257 34.637188.56 0.43184358440257 34.62995588 4 0.37779387150257 34.61.6030597 0.23276336569399 28.6777720 0.13473535929399 28.677009035 0.37771108827257 34.194350.317 0.23243995132954 22.11.9720597 0.23238604790257 34.17750 035 0.37732359380654 22.28.806035 0.37731041032954 22. 87447.613 0.10829497032954 22. 870270 0.13428601130257 34.273783035 0.37726779627257 34.273287.613 0.10821511970257 34.25785501 0.27920742820257 34.25764501 0.27917603550257 34.244790.317 0.23211369070257 34.2390940449 0.232783379624 3 -6. 23132.094 0.10.679440014 2 -6. 0118501 0.-77314403624 3 -6.-778560597 0.-0714325232954 22.-348981569 0.-0723466027257 34.-6738501 0.1286-871873523 28.635313789( 0.es:1697867669359 46.199eV)774 0545V)0 72708746818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 5122471619 200413151.317 0.232 4042162955 200487211.317 0.23213986262955 200487059035 0.37713490481301 28.368710.767 0.75013489050251 28.368706.767 0.75013313462) 5 2004682280597 0.232130 2591308 36.6575180597 0.23212792847721 28.646811.317 0.23212759790259 200444721.317 0.23212309157721 28.3374950597 0.2321091239E521 28.09.6940449 0.23210911347505 20009.6921830 0.27910613247505 200088880.317 0.23210512270259 200087606.767 0.75010202247505 2000777621830 0.27910153597505 2000776280597 0.2321009421E251 28.27346 V461 0.23287797570257 34.63789188 4 0.37781656111309 28.6642201830 0.2798093350E257 34.027023035 0.3778068110E257 34.01995588 4 0.37780618819399 28.019938.56 0.43175776229399 28.677620.767 0.75073626750257 34.60703588 4 0. 7772305700257 34.194676035 0.37770688527257 34.19423588 4 0. 7747179260257 34.1248650597 0.23239640011309 28.132787.613 0.10837344090257 34.177162.094 0.23228943897257 34.2738760597 0.27928918850257 34.677869V461 0.23226507450257 34.2732130597 0.23225707930257 34.267996.767 0.75022759770257 34.2671V3.613 0.10819176050257 34.2572180597 0.23216363682) 244453.317 0.23213957720257 34.2347980597 0.2326415322E4 3 -6. 117460597 0.2323240452E4 3 -6. 0.88101 0.-034888E+004 3 -6.-1.3281569 0.-0798E+5250257 34.-20872.767 0.-072572760E257 34.-7154101 0.1286-871873523 28.635313799( 0.es:1697867754890 46.199eV)774 05129439072708746818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 520881E251 28.417386.767 0.75014019657505 20068.150.767 0.75013987197505 20068.061.317 0.23213672691308 36.673206.767 0.75013562472) 5 200468906.767 0.75013232472) 5 2004680081569 0.37712864391308 36.657006035 0.37712863670258 36.6570040449 0.23212755890259 200444711.317 0.23212391822955 200433720.317 0.2321083105E521 28.09.4730597 0.23210826047505 20009.459035 0.37710495470259 200087560.767 0.75010379260259 20008724501 0.27910259727505 2000739180597 0.2321015403E521 28.273631.317 0.2321051205E521 28.07.459035 0.37788165150257 34.63799188 4 0.3778427630E257 34.027933035 0.37782227890257 34.664376035 0.37780882632954 22.024009035 0.37780533719399 28.61.91501 0.27974351027257 34.607232.094 0.10.7434540E257 34.007231.317 0.23272480890257 34.1947230597 0.23270677327257 34.194232.094 0.10.46694492) 124706.767 0.75041761540257 34.11.364.767 0.75034598142) 297415.317 0.23229820440257 34.28.115.317 0.23229215497257 34.273950.767 0.75027497930257 34.273483035 0.37726096 20657 34.273101.317 0.23221819380654 22.252937035 0.377.1173390257 34.2419450597 0.23217751370257 34.241830.767 0.75013055920257 34.234553.317 0.232854037424 3 -6. 233240597 0.23224 525604 2 -6. 010660597 0.-07467176004 3 -6.-1.2710597 0.-0798291520257 34.-20802.767 0.-0725444060257 34.-689240597 0.1286-871873523 28.635313809( 0.es:1697867840420 46.199eV)774 0.129439072708746818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 5978727721 28.43748188 4 0.37715427990259 20041798101 0.27913929370251 28.47390401 0.27913929370251 28.47390401 0.27913670772) 8 36.673200.767 0.75013063631308 36.6575480597 0.23213025427505 20065.4440449 0.23212770177721 28.349750.767 0.75012586297721 28.34924901 0.27912586297721 28.34924901 0.27910578647505 200088786.767 0.75010578647505 200088786.767 0.75010390200259 2000872730597 0.23210221670259 20007781501 0.27910111211619 20007351401 0.27910071870259 20007740701 0.27910071870259 20007740701 0.27989272642954 22.04229301 0.27989272632954 22.04229301 0.27986174732954 22.0374501830 0.279809 3612954 22.0240180597 0.23288290230257 34.61.848.56 0.43176242932954 22.077747.613 0.10872989011309 28.197861.613 0.10872989001309 28.197861.613 0.10871439590257 34.194440.767 0.75045582950257 34.12738101 0.27943212411309 28.11.759035 0.37730958270257 34.287424.767 0.75030780450257 34.28.3760597 0.27930033770257 34.2871730597 0.23230033760257 34.2871730597 0.23225913227257 34.273051.317 0.23221399450257 34.2578230597 0.23221399450257 34.2578230597 0.232 5676462954 22.241266.767 0.75010706990257 34.627914035 0.377.0706970257 34.627914035 0.-074082894E4 3 -6.-1.111035 0.-074082899E4 3 -6.-1.111035 0.-079540059E4 3 -6.-225960597 0.-7724596360257 34.-686V3.613 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7 181emratc! 0 pseudopotmeninalis not77 1182emratc! 0 pseudopotmeninalis not77 118 78rillou i71184Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon18521324 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre97813904 - error( bfore)= 838287 -603 ( -04 1213163241 08error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre102371E4 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre101448E4 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera te)= : Lagrange Multiplier tol0 once too high:.32702918269895831914 0onamiactior+Try us 0a smaller time 334pnamiactio +Gram-Schmidt be 0000E+02) Warnsi:thogionamiactio /pefo1n)= 830 3343282E+000 0257> 0 o+Tr 8940 itera te)= : Lagrange Multiplier tol0 once too high:.372 4040309760545704 30namiactior+Try us 0a smaller time 334pnamiactio +Gram-Schmidt be 0000E+02) Warnsi:thogionamiactio /pefo1n)= 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.635313819( 0.es:16978679259519= 199eV)779 0.129439072708746818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 4911411619 2004015760597 0.0 4113857505 20068.406.767 0.75013757570258 36.673437035 0.377.3757530258 36.673436.767 0.75013701370251 28.47328401 0.27913059411619 200657537035 0.377.2813887721 28.646869V461 0.23211792317505 200446810V461 0.23211792307505 200446810V461 0.23211316257721 28.33751401 0.27910484597505 20008.52901 0.27910283631308 36.0739830597 0.23210200481301 28.0777570275 0.37710200481301 28.0777570275 0.37799438342954 22.077059035 0.37797060320349 28.664412035 0.37797060320349 28.664412035 0.37794945742954 22.054836035 0.37791094311309 28.649788.56 0.43191094311309 28.649788.56 0.43181666941309 28.664223035 0.37780779850257 34.617981.613 0.10878128062) 01.260.767 0.75073782350257 34.6070770 0.13473782350257 34.6070770 0.13473345862954 22.197959035 0.37745046230257 34.122258.56 0.431417819 2) 11.370.767 0.7503.117732954 22. 8765 V461 0.23231462280654 22.28.561.317 0.23231462280654 22.28.561.317 0.23226969922954 22.273339V461 0.23226029197257 34.273083035 0.37726029187257 34.273083035 0.37721898860654 22.252959035 0.37712610772) 39432035 0.37712610762) 39432035 0.377791930424 3 -6. 2315501 0.-77326627624 3 -6.-77889.317 0.-77832086574 3 -6.-22264.317 0.-77832086774 3 -6.-22264.317 0.-7713188130257 34.-67310.317 0.1286-871873523 28.635313829( 0.es:16978730114829= 199eV)779 01V30015072708746818859eV)0 0.8u )0 04551E+01 0.136545V)0 7708E+01 ( 34.115eV)0 0)0 542481E251 28.4179730 0.1341507381E251 28.4170180597 0.232 4121097505 20068.426.767 0.75013822657505 20067761401 0.27913521472) 5 2004687940449 0.2321293398E00 2065719 035 0.3771292103E521 28.457160.767 0.75012889911305 20045e07 035 0.37712396211305 200433732.317 0.2321201433E721 28.6246V3.613 0.1081040068E00 200873021830 0.2791025016E251 28.2738921830 0.2791024513E521 28.273879035 0.37712016347505 200077256.767 0.7509763560E257 34.06256 V461 0.23297229850257 34.66245 V461 0.23294942732954 22.05483501 0.27994570950257 34.05473501 0.27992344417257 34.25712 V461 0.23290925050257 34.64474101 0.0 84077350257 34.664879035 0.37783204760257 34.66464188 4 0.37777934742) 01.2070275 0.37777622632954 22.019122.094 0.23275652417257 34.207586035 0.37774782517257 34.207350.317 0.23243680032954 22.11.886035 0.37739433389399 28.10.6760597 0.27933744142) 29718101 0.27932525241309 28.28.851.317 0.23231609090654 22.287601.317 0.23235464332954 22. 87290.767 0.75025950927257 34.273062.094 0.23223372062954 22.261360.767 0.75022920230257 34.267237.613 0.10814720430257 34.244006035 0.3779588042E4 3 -6. 23609035 0.377579244rE4 3 -6. 115760597 0.-77269201904 3 -6.-037330597 0.-77670182024 3 -6.-1.824035 0.-0712236670257 34.-343300597 0.-7721229782) -577771830 0.1286-871873523 28.635313839( 0.es:16978730970129= 199eV)779 01V30874672708746818859eV)0 0.8u )0 04551E+01 0.136545V)0 7708E+01 ( 34.115eV)0 0)0 4965182) 5 2004047230597 0.23214465417505 20049.363.317 0.23213984297505 20068.054.767 0.75013886911305 200473789V461 0.23213255250251 28.368070.767 0.75013521450255 20065.4330597 0.23212980127505 20065.321.317 0.23212944391308 36.6572240597 0.232119 6691308 36.6245360321 0.31413774970258 36.624044035 0.377 0528470259 200087650.767 0.75010440330259 200087410V461 0.23210138311619 20007353401 0.2791010281E251 28.27349188 4 0.3771023306E251 28.2733021830 0.27997656511309 28.66457501 0.27992729637257 34.657233035 0.37789491732954 22.042352.317 0.23289183187257 34.04426 V461 0.23288194232954 22.037999035 0.377866239 2) 6335720 0.13485928450257 34.637383035 0.37781676241309 28.66422588 4 0.37779441432954 22.0196170275 0.37777081917257 34.207953.317 0.23275896987257 34.207653.317 0.23240915660257 34.110134.317 0.2323724 50E257 34.177134.317 0.23236539130257 34.2979430597 0.23233790630257 34.29719 035 0.37732387632954 22. 878130597 0.23231924360257 34.287687.613 0.10825297 20657 34.2628840597 0.23224 60900657 34.262575.317 0.23220095890257 34.65746 V461 0.23217203270257 34.241681.613 0.1087023823E4 3 -6. 11911.317 0.2325471224E4 3 -6. 11489.317 0.-773228788E4 3 -6.-04879035 0.-03485162574 3 -6.-1.3200597 0.-7715725820257 34.-472790597 0.-7718735227257 34.-5.0981569 0.1286-871873523 28.635313849( 0.es:1697873182543 46.199eV)774 013.0874672708746818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 4778570258 36.4082150597 0.23214465417505 20049.363.317 0.23213984297505 20068.054.767 0.75013886911305 200473789V461 0.23213255272) 5 200468070.767 0.75013521491308 36.6574340449 0.23212980111619 200657321.317 0.23212944350255 20065.2240597 0.232119 6691308 36.6245360321 0.31413774970258 36.624044035 0.377 0528470259 200087650.767 0.75010440330259 200087410V461 0.23210138311619 20007353401 0.2791010281E251 28.27349188 4 0.3771023306E251 28.2733021830 0.27997656531309 28.66457501 0.27992729627257 34.057233035 0.37789491702) 643352.317 0.23289183211309 28.64926 V461 0.23288194250257 34.637999035 0.37786623970257 34.6375720 0.1348592840E257 34.03338101 0.27981676232954 22.02422588 4 0.37779441432954 22.0196170275 0.3777708190E257 34.007953.317 0.2327589694E257 34.207653.317 0.23240915640257 34.11.134.317 0.2323724 50E257 34.177134.317 0.23236539130257 34.2979430597 0.2323379061E257 34.29719 035 0.37732387612954 22. 878130597 0.23231924412954 22. 87687.613 0.10825297470257 34.2678840597 0.23224 6091E657 34.262575.317 0.23220095860654 22.25246 V461 0.23217203250257 34.244681.613 0.1087023814E4 3 -6. 11911.317 0.2325471212E4 3 -6. 11489.317 0.-773228813E4 3 -6.-04879035 0.-0348516+004 3 -6.-1.3200597 0.-7715725830257 34.-472790597 0.-7718735230257 34.-5.0981569 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7 185 78rillou i71186 78rillou i7118t Porin: 460 == CBrilliorunZont77ectmoesd8 188Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon84453424 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre10053724 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre968331E4 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre978270E4 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.635313859( 0.es:169787326 074 46.199eV)774 06360874672708746818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 542481E251 28.4179730 0.13415274490259 200417564.767 0.75014121081301 28.387426.767 0.7501382264E521 28.47261401 0.27913521472) 5 2004687940449 0.2321293398E00 2065719 035 0.37712921027505 20065.160.767 0.75012889911305 20045e0760597 0.27912396211305 200433732.317 0.2321201433E721 28.6246V3.613 0.1081040068E00 200873021830 0.2791025016E251 28.2738921830 0.27910245127505 200073879035 0.37712016347505 200077256.767 0.75097634590257 34.06256 V461 0.23297230869399 28.66445 V461 0.23294942801309 28.05483501 0.27994570962932 11.65773501 0.27992344417257 34.25712 V461 0.23290925072) 04474101 0.0 84077182) 064879035 0.3778320500E257 34.02764188 4 0.37777934772) 01.2070275 0.37777622650257 34.617122.094 0.2327565240E257 34.007586035 0.37774782532954 22.077350.317 0.23243680027257 34.11.886035 0.37739433389399 28.10.6760597 0.27933744142) 29718101 0.27932525232954 22. 87851.317 0.23231609112954 22. 87601.317 0.23235464290654 22.287290.767 0.75025950927257 34.273062.094 0.23223372100657 34.262360.767 0.75022920230257 34.267237.613 0.10814720470257 34.241006035 0.3779588030E4 3 -6. 23609035 0.3775792473E4 3 -6. 115760597 0.-77269200704 3 -6.-037330597 0.-77670179124 3 -6.-1.824035 0.-0712236652954 22.-373300597 0.-7721229770257 34.-577771830 0.1286-871873523 28.635313869( 0.es:1697873353604 46.199eV)774 07270874672708746818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 480521E251 28.403287.613 0.108 4113857505 20068.406.767 0.75013757570258 36.673437035 0.377.3757560258 36.673437035 0.377.370133E721 28.67328401 0.27913059411305 20045e537035 0.377.2813887721 28.646869V461 0.23211792307505 200446810V461 0.23211792307505 200446810V461 0.23211316257721 28.33751401 0.2791048458E00 2008752901 0.27910283631308 36.0739830597 0.23210200481301 28.0777570275 0.37710200481301 28.0777570275 0.37799438362932 11.677059035 0.37797060331309 28.664412035 0.37797060331309 28.664412035 0.37794945762932 11.657836035 0.37791094322954 22.042788.56 0.43191094302954 22.042788.56 0.43181666890257 34.664223035 0.37780779932954 22.01998101 0.27978128050257 34.617260.767 0.75073782372) 6070770 0.13473782362) 6070770 0.13473345872) 197959035 0.37745046230257 34.122258.56 0.431417819 2) 11.370.767 0.7503.117732954 22. 8765 V461 0.23231462280654 22.28.561.317 0.23231462270654 22.28.561.317 0.23226969942) 273339V461 0.23226029197257 34.273083035 0.37726029197257 34.273083035 0.37721898850257 34.257959035 0.37712610790654 22.239432035 0.37712610780654 22.239432035 0.377791933824 3 -6. 2315501 0.-77326626724 3 -6.-77889.317 0.-778320852E4 3 -6.-22264.317 0.-77832085424 3 -6.-22264.317 0.-7713188127257 34.-67310.317 0.1286-871873523 28.635313879( 0.es:1697873439135 46.199eV)774 0.129439072708746818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 5427990259 20041798101 0.27913929370251 28.47390401 0.27913929370251 28.47390401 0.2791384723E721 28.673681.613 0.10813670772) 8 36.673200.767 0.75013063631308 36.6575480597 0.23213025427505 20065.4440449 0.23212770177721 28.349750.767 0.75012586297721 28.34924901 0.27912586297721 28.34924901 0.2791057865E521 28.088786.767 0.7501057865E521 28.088786.767 0.75010390192) 1 28.0882730597 0.23210221670259 20007781501 0.2791011121E251 28.27351401 0.27910071870259 20007740701 0.27910071870259 20007740701 0.27989272662932 11.64429301 0.27989272642954 22.04229301 0.27986174742) 0324501830 0.279809 2260257 34.6640180597 0.2328829160E257 34.01.849035 0.37776242927257 34.607747.613 0.10872989011309 28.197861.613 0.10872989011309 28.197861.613 0.10871439590257 34.194440.767 0.75045582940257 34.12738101 0.27943212432954 22.11.759035 0.37730958280654 22.28.424.767 0.75030780480257 34.28.3760597 0.27930033770257 34.2871730597 0.23230033680257 34.28.1730597 0.23225913250257 34.273051.317 0.23221399530257 34.2578230597 0.23221399470257 34.2578230597 0.232 5676462954 22.241266.767 0.75010707027257 34.627914035 0.377.0706970257 34.627914035 0.-074082869E4 3 -6.-1.111035 0.-074082871E4 3 -6.-1.111035 0.-079540048E4 3 -6.-225960597 0.-7724596352954 22.-686V3.613 0.1286-871873523 28.635313889( 0.es:1697873524666 46.199eV)774 0.129439072708746818859eV)0 0.8u )0 04551E+018V308746545V)0 7708E+01 ( 34.115eV)0 0)0 5956582) 5 200439408.613 0.108 4019657505 20068.150.767 0.75013987181301 28.387061.317 0.23213672691308 36.673206.767 0.75013562481301 28.368906.767 0.75013232472) 5 2004680081569 0.37712864391308 36.657006035 0.37712863670258 36.6570040449 0.23212755890259 200444711.317 0.23212391831308 36.633720.317 0.2321083105E521 28.09.4730597 0.23210826047505 20009.459035 0.37710495470259 200087560.767 0.75010379260259 20008724501 0.27910259727505 2000739180597 0.2321015403E521 28.273631.317 0.2321051206E251 28.273459035 0.37788165150257 34.63799188 4 0.37784276312954 22.024933035 0.37782227882) 064376035 0.37780882641309 28.664009035 0.3778053370E257 34.01991501 0.27974351027257 34.607232.094 0.10.7434540E257 34.007231.317 0.23272480890257 34.1947230597 0.23270677327257 34.194232.094 0.10.46694492) 124706.767 0.75041761532954 22.11.364.767 0.75034598150257 34.29.415.317 0.23229820440257 34.28.115.317 0.23229215497257 34.273950.767 0.75027497927257 34.273483035 0.37726096 30257 34.273101.317 0.23221819390257 34.657937035 0.377.1173382) 2449450597 0.23217751382) 244830.767 0.75013055920257 34.234553.317 0.232854036624 3 -6. 233240597 0.23224 528404 2 -6. 010660597 0.-07467176004 3 -6.-1.2710597 0.-0798291520257 34.-20802.767 0.-0725444060257 34.-689240597 0.2320-771682872 20.053e-40579 0.esesd78ont Porin: 468 == CBrilliorunZont Vectmoesd7 18temratc! 0 pseudopotmeninalis not77 1190emratc! 0 pseudopotmeninalis not77 1191emratc! 0 pseudopotmeninalis not77 1192Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Warnsing- Orthogionamiactio /peforred, spsi,zon18597504 - er 2) bfore)= 838287 -603 ( -04 1142109741 08error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre18441424 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre199561E4 - er 2) bfore)= 838287 -603 ( -04 1142109741 08error(afnte)= 0E4 1 =133 ( -0420000E+02) Warnsing- Orthogionamiactio /pef-14 ( /peforre189261E4 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afn)= 830 3343282E+000 0257> 0 o+Tr 8940 itera te)= : Lagrange Multiplier tol0 once too high:.3178324705944580331-006u )0 0+Try us 0a smaller time 334pnamiactio +Gram-Schmidt be 0000E+02) Warnsi:thogionamiactio /pefo1n)= 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera 0.1286-871873523 28.635313899( 0.es:1697888384238 46.199eV)774 0545V)0 .1294390818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 664723E721 28.452300.613 0.108 4047381301 28.38722588 4 0.37713877491308 36.673763.317 0.23213492581301 28.3687150597 0.23213492581301 28.3687150597 0.23213461950251 28.368632035 0.37713461950251 28.368632035 0.37713229211305 20045e999035 0.37712676330259 2004444940449 0.23212600900651 28.349289V461 0.23211095581301 28.3071V3.613 0.10810964631308 36.097837.613 0.10810964631308 36.097837.613 0.10810821720655 2000944480597 0.2321055723E721 28.0887280597 0.2321055723E721 28.0887280597 0.2321024856E251 28.273888.56 0.43181959130257 34.06430101 0.27978260250257 34.617296.767 0.75077311612954 22.01.038.56 0.43177311612954 22.01.038.56 0.43176983472) 607948.56 0.43173531540257 34.677009035 0.37775127700257 34.1942980597 0.23275127700257 34.1942980597 0.23275321130257 34.194136035 0.37748822882) 13928588 4 0. 77428103 2) 11.649035 0.3774088360E257 34.117125.317 0.23228634302954 22.2737921830 0.27926555211309 28.273226.767 0.75026555211309 28.273226.767 0.7502 259470257 34.26787501 0.2792 259470257 34.26787501 0.27918532890257 34.6570430597 0.23214381332954 22. 379130597 0.23214381332954 22. 379130597 0.2325227710E4 3 -6. 114230597 0.2323605452E4 3 -6. 0.981.613 0.-77606402604 3 -6.-1.650.767 0.-77606402604 3 -6.-1.650.767 0.-7727148830257 34.-7.388.56 0.1286-871873523 28.635313909( 0.es:1697888469769 46.199eV)774 051294390.1294390818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 5574847721 28.42738101 0.27914000847721 28.680519V461 0.23213833307505 20047.643.317 0.23213709691308 36.673306.767 0.75013709691308 36.673306.767 0.75013300050251 28.3681921830 0.27913209427505 20065.9450597 0.23213209427505 20065.9450597 0.23212756720655 200444713.317 0.23212619187721 28.646339V461 0.23210964547505 20009.836035 0.37710865147505 20009.566035 0.37710865147505 20009.566035 0.37710726631308 36.097180.3771072603426.088786.767604 0660541 0.23211310572) 0442 0.161 0.23290927979399 28.259790399 0.37783205729399 28.6779903996 0.37783205729399 28.6779nsin97 0.23279631+01 ( 34.115eV)4769 0.37784181650257 34.617123179 0.43177319932954 22.0199.3179 0.13473780531309 28.6649.3179 0.13473780531309 28.6649.34897 0.23275127230257 34.122480215 0.37745320182) 0374468167 0.75041210947505 20065.V461767 0.-7761477682) 2973879 7 0.37740888492) 124288.61 0.3774088239E521 28.09.288.61 0.3774088239E521 28.09.2387.64 0.2322337379E521 28.09.2387.64 0.2322337379E521 28.09.0901197 0.23216591317505 2004772 0.120 0.27926342 01 ( 34.115eV)0 17 0.23224342 01 ( 34.115907393 0.3771261462E4 3 -6. 114990597 0.2328-7776604 3 -6.-1.5889.2 0.377.0705+01 ( 34.-1.5889.2 0.377.0705+01 ( 34.-1.26849 0.279906405424 3 -6.-22264.317 0.-7713188129157 34.-7.388.56 21839286-871873523 28.635313809( 0.es:1697888469769 46.199eV)774 05129439072708790818859eV)0 0.8u )0 04551E+01545V80997 0.23214320 01 ( 34.115e38686 0.27913843622954 22. 44e386866 0.27913843622954 22. 44e386866 0.27913843622954 22. 44e35035 0.377.3492657505 20068.155035 0.377.3492657505 20068.1035094 0.23212933947505 20068.1035094 0.23212933947505 20068.1035094 0.23212933947505 20068.1020397 0.23213229211305 20045e981.667 0.7501057350E257 34.027981.667 0.7501057350E257 34.027981.667 0.7501057350E257 34.02798Lag5 0.377.052868E00 2008730Lag50 0.377.052868E00 2008730Lag50 0.377.052868E00 200873060.7 0.3771049546E251 28.2734V46317 0.2322092516E251 28.2734V46317 0.2322092516E251 28.2734V46311 0.2322092516E251 28.2737873507 0.23279634150257 34.61.669947 0.43176989032954 22. 8766994 4 0.37780619032954 22. 87637.597 0.23215127732954 22. 87637.596 0.23215127732954 22. 87637.596 0.23215127732954 22. 874.769 0.134732.5391308 36.6574.769 5 0.134732.5391308 36.65734500.6 0.75041761382954 22. 8709678 4 0.37771041150257 34.29.40678 4 0.37771041150257 34.29.40678 1 0.37771041150257 34.29.453139 0.37726029270654 22.28.553139 0.37726029270654 22.28.553139 0.37726029270654 22.28.1201 0 0.27926344870654 22.28.1201 0.13476344870654 22.28.1201 5 0.13476344870654 22.-1.5150.31 0.377.070456E251 28.-1.5150.34 0.377.070456E251 28.-1.5150.31 0.377.070456E251 28.-1.27.61 0.27928E+57604 3 -6.-1.650.767 0.-7727148830257 34.-7.388.56 1.683286-871873523 28.635313819( 0.es:1697888469769 46.199eV)774 05129439072708790818859eV)0 0.8u )0 04551E+01545ag5 57107260344373730257 34.25782)0 545V)0 7708E+01 ( 34.115eV)0 0)0 5978727721 28.43748188 4 0.37715427990259 20041798101 0.27913929370251 28.47390401 0.27913929370251 28.47390401 0.27913670772) 8 36.6732480597 0.23212755427505 20065.4440449 0.23212770177721 28.349750.767 0.75012586297721 28.34924901 0.27912586297721 28.34924901 0.27910578647505 200088786.767 0.75010578647505 200088786.767 0.75010390200259 2000872730597 0.23210221670259 20007781501 0.27910111211619 20007351401 0.27910071870259 20007740701 0.27910071870259 20007740701 0.27989272642954 22.04229301 0.27989272632954 22.04229301 0.27986174732954 22.0374501834 0.377809 3612954 22.0240180597 0.2328829160E257 34.01.849035 0.37776242927257 34.607747.613 0.10872989011309 28.197861.613 0.10872989001309 28.197861.61 0.37770689590257 34.194440.764 0. 7742812940257 34.12738101 4 0.37771042411309 28.11.759035 0.37730958270257 34.287424.767 0.75030780450257 34.28.3760597 0.27930033770257 34.2871730597 0.23230033760257 34.2871730597 0.23225913227257 34.273051.317 0.23221399450257 34.2578230597 0.75022929450257 34.257823059 0.377.1676462954 22.241266.767 0.75010706990257 34.627914035 0.377.0706970257 34.6279140357 0.-074082869E4 3 -6.-1.111035 0.-074082899E4 3 -6.-1.111035 0.-079540059E4 3 -6.-225960597 0.-7724596360257 34.-686V3.613 0.2320-771682872 20.053e-40579 0.esesd78ont9mratc! 0 pseudopotmeninalis not77 118 94ratc! 0 pseudopotmeninalis not77 118 9Porin: 468 == CBrilliorunZont Vectmoesd7 18596ratc! 0 pseudopotmeninalis not77 1192Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Wa37603g- Orthogionamiactio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) War0597 - Orthogionamiactio /pef-14 ( /peforre10053724 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Wa 0.15g- Orthogionamiactio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Wa35 05g- Orthogionamiactio /pef-14 ( /peforre978270E4 - er 2) bfore)= 83-14 ( 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 09357 34.-7.388.56 01 6286-871873523 28.635313829( 0.es:1697888469769 46.199eV)774 05129435072708790818859eV)0 0.8u )0 04551E+01545V01 545V)0 771.5327505 20065.4506594 0.23214007450257 34.27310594 0.27913874022954 22. 44e369930 0.27913888432954 22. 44e369930 0.27913888432954 22. 44e343607 0.23213495270259 200087634940 0)0 55.673E721 28.673289030 0.37712677027505 20065.1630357 0.23212631050257 34.2572630357 0.23212631050257 34.2572 150 0.377.0526850257 34.2572 150 0.377.0526850257 34.2572 19117 0.23210229911305 20045eange35 0.37797065481301 28.077759 461 0.23290673501301 28.0777593767 0.75030673027505 20065.7593767 0.75030673027505 20065.7760361 0.23294947979399 28.2597760361 0.23294947979399 28.2598404461 0.23232729612954 22.01.8ona597 0.3778816588786.767604 8232.5 0.37780272691308 36.67376800.9 0.37784181472) 60796800.2 0.37784181472) 607950406 0.4317731868E00 2008770 593 0.10872986932954 22.0194588 47 0.23275898327505 20065.44692 0.279315.7511309 28.11.727.767 0.7507 727632954 22. 878572787 0.27930033290654 22.287203515 0.37732380432954 22. 442035150 0.37732380432954 22. 442719067 0.75027491382954 22. 87037749 0.377.1576462954 22.241037749 0.377.1576462954 22.241180.787 0.75022929127505 2000738353317 0.-7780708647505 2000888353345 0.-7780708647505 200-1.659)0 0.37757924607505 200-1.659)0 8 0.37757924607505 200-1.135355 0.3778-326847505 200-1.62601 3 0.10875401552954 22.-373300597 0.-7721229779457 34.-7.388.56 8 0 o286-871873523 28.635313839( 0.es:1697888469769 46.199eV)774 05129434672708790818859eV)0 0.8u )0 04551E+01545V369 545V)0 77920001 ( 34.115eV80597 0.23214003301 ( 34.115e388897 0.7501412264E521 28.4726388897 0.7501412264E521 28.4726322467 0.75013319647505 2000887040599 0.3771286550E257 34.027938340 0)0 55.4381301 28.368906475 0.37712869657505 20068.1303697 0.232119 288786.767604 0303697 0.232119 288786.767604 0947 97 0.75010573790259 2004447247 97 0.75010573790259 2004447293090 0.27910244270259 2000876093090 0.27910244270259 2000879797874 0.37710236270259 200087935065 0.27994574427505 20065.9787497 0.27937656647505 2000889059761 0.23290759779399 28.25984168 3 0.10879491749399 28.25984168 8 0.10879491749399 28.259883714 0.2791007040E257 34.062182971 0.27910070032954 22. 878450597 0.37780271732954 22. 878450596 0.37780271732954 22. 877417477 0.75073782472) 607940.723 0.10872989001 ( 34.115138003 0.279315.8947505 20065.V749597 0.232 0915130257 34.29795508 4 0. 774 626791308 36.6573490717 0.23236534382954 22. 870911267 0.75010789001 ( 34.1150911266 0.75010789001 ( 34.115000.597 0.23225634347505 20065.2232.07 0.75025950801309 28.0542232.05 0.75025950801309 28.0542089597 0.23230526850257 34.25706 2805 0.23214388227505 20065.06 28 8 0.37754388227505 200-1.1737767 0.37757924647505 200-1.1737733 0.37757924647505 200-1.1757297 0.3778-4.649E4 3 -6.-1.104945 0.-0795534150257 22.-373300597 0.-7721229779557 34.-7.388.56 89741286-871873523 28.635313849( 0.es:1697888469769 46.199eV)774 05129434672708790818859eV)0 0.8u )0 04551E+01545V369 545V)0 77920001 ( 34.115eV80597 0.23214003301 ( 34.115e388897 0.7501412264E521 28.4726388897 0.7501412264E521 28.4726322467 0.75013529647505 2000887040599 0.3771286550E257 34.027938340 0)0 55.433E721 28.673284475 0.37712869657505 20068.1303697 0.232139 288786.767604 0303697 0.232139 288786.767604 0947 97 0.75010573790259 2004447247 97 0.75010573790259 2004447293090 0.27910244270259 2000876093090 0.27910244270259 2000879797858 0.10879236270259 20008793507 3 0.10879574427505 20065.978741 0.37747656647505 2000889059767E 0.23290759779399 28.25984168 0.27910071749399 28.25984168 0.27910071749399 28.259883714 0.2799234040E257 34.062182971 0.27910070032954 22. 878450597 0.37788161782954 22. 878450598 0.37788161782954 22. 87741747 0.43177319472) 607940.72 0.37776249001 ( 34.1151380037 0.23240918947505 20065.V749597 0.232 0915130257 34.29795508 0 0.37732626791308 36.6573490710 0.37732624382954 22. 870911267 0.75010789001 ( 34.1150911266 0.75010789001 ( 34.115000.597 0.23225634347505 20065.2232.07 0.7502 250801309 28.0542232.07 0.7502 250801309 28.0542089597 0.23236526850257 34.25706 2097 0.23214388227505 20065.06 2895 0.23214388227505 200-1.173735 0.37717924647505 200-1.1737767 0.37757924647505 200-1.175729 0.-07954.649E4 3 -6.-1.104945 0.-0795534150257 22.-373300597 0.-7721229779657 34.-7.388.56 98295286-871873523 28.635313859( 0.es:1697888469769 46.199eV)774 05129434672708790818859eV)0 0.8u )0 04551E+01545V01 545V)0 771.5327505 20065.4506594 0.23214007450257 34.27310594 7 0.23214464022954 22. 44e369937 0.23213988432954 22. 44e343607 0.23214495270259 200087634940 0.2791367673E721 28.673282.094 0.23212933572) 8 36.6732480997 0.23212755027505 20065.16303 0.27914631050257 34.2572630359 0.27914631050257 34.2572 150 0.377.0526850257 34.2572 150 0.377.0526850257 34.2572 19117 0.23210229911305 20045eange354 0.37710233481301 28.077759 467 0.37710233501301 28.0777593767 0.75030673027505 20065.7593761 0.75030673027505 20065.7760367 0.27937657979399 28.2597760361 0.23294947979399 28.259840443 0.27992349612954 22.01.8ona597 0.3778816588786.767604 8232.57 0.23220922691308 36.67376800.9 0.37784181472) 60796800.2 0.37784181472) 6079504067 0.7507378868E00 2008770 813 0.10872986932954 22.0194588 47 0.23275898327505 20065.44692 0.279315.7511309 28.11.727.760 0.37732387632954 22. 878572787 0.75030783290654 22.2872035150 0.37732380432954 22. 442035150 0.37732380432954 22. 442719067 0.23231462382954 22. 87037749 0.37726096462954 22.241037749 0.37726096462954 22.241180.787 0.23221399127505 2000738353312 0.-7780708647505 2000888353347 0.-7780708647505 200-1.659)0 0.37757924607505 200-1.659)0 9 0.37757924607505 200-1.135355 0.3778-326847505 200-1.62601 3 0.10875401552954 26.-225960597 0.-7724596360257 34.-686V3.613 0.2320-771682872 20.053e-40579 0.esesd78ont9 78rillou i7118t98 78rillou i7118t9Porin: 468 == CBrilliorunZont Vectmoesd7 18200ratc! 0 pseudopotmeninalis not77 1192Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Wa2835ng- Orthogionamiactio /pef-14 ( /peforre97813904 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Wa67517 0Orthogionamiactio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Wa 69ing- Orthogionamiactio /peforred, spsi,zon84453424 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Warn012 0Orthogionamiactio /peforred, spsi,zon18521324 - er 2) bfore)= 83orred, 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 09257 34.-67310.39804848286-871873523 28.63 0.es:1697.es:1697873353604 46.199eV)774 07270874672708790818859eV)0 0.8u )0 04551E+01545ag5 57107260344373730257 34.25782)0 0)0 5978727721 28.43748188 4 0.37715427990259 20041798101 0.27913929370251 28.47390401 0.27913929370251 28.47390401 0.27913670772) 8 36.673200.767 0.75013063631308 36.6575480597 0.23213025427505 20065.4440449 0.23212770177721 28.349750.767 0.75012586297721 28.34924901 0.27912586297721 28.34924901 0.27910578647505 200088786.767 0.75010578647505 200088786.767 0.75010390200259 2000872730597 0.23210221670259 20007781501 0.27910111211619 20007351401 0.27910071870259 20007740701 0.27910071870259 20007740701 0.27989272662932 11.64429301 0.27989272632954 22.04229301 0.37780274732954 22.0374501834 0.377809 3612954 22.0240180594 0.3777944160E257 34.01.849035 0.37776242927257 34.607747.613 0.10872989011309 28.197861.613 0.10872989001309 28.197861.615 0.134732.9590257 34.194440.764 0. 7742812940257 34.12738101 7 0.75030782411309 28.11.7590357 0.27930033270257 34.287424.767 0.27930033770257 34.2873760597 0.27930033770257 34.2871730597 0.75027493760257 34.287173059 0.37726023227257 34.273051.31 0.37726023227257 34.2738230597 0.23221399470257 34.257823059 0.377.1676462954 22.241266.767 0.75010706990257 34.6279140352 0.377.0706970257 34.6279140355 0.-074082869E4 3 -6.-1.1110357 0.-074082899E4 3 -6.-1.111035 0.-079540059E4 3 -830 3343282E+000 0257> 09857 34.-67310.398501 1286-871873523 28.63697.es:1697.es:1697873439135 46.199eV)774 0.129439072708790818859eV)0 0.8u )0 04551E+01545V80997 0.23214320 01 ( 34.115e38686 0.27913843622954 22. 44e38686 0.27913843622954 22. 44e38686 0.27913843622954 22. 44e35035 0.377.3492657505 20068.155035 0.377.3492657505 20068.1035094 0.23212933947505 20068.1035094 0.23212933947505 20068.1035094 0.23212933947505 20068.1020397 0.23213229211305 20045e981.667 0.7501057350E257 34.027981.667 0.7501057350E257 34.027981.667 0.7501057350E257 34.02798Lag5 0.377.052868E00 2008730Lag5 0.377.052868E00 2008730Lag50 0.377.052868E00 200873060.7 0.3771049546E251 28.2734V4631 0.3778027516E251 28.2734V46311 0.2322092516E251 28.2734V46310 0.2322092516E251 28.273787355 0.37749634132954 22. 8766994 4 0.37779441032954 22. 876699497 0.37788619032954 22. 87637.59 0.37748127732954 22. 87637.597 0.23215127732954 22. 87637.596 0.23215127732954 22. 874.769 0.37770685391308 36.6574.769 4 0.37770685391308 36.65734500. 0.37726761382954 22. 8709678 0.37730951150257 34.29.40678 0.37730951150257 34.29.40678 4 0.37771041150257 34.29.4531397 0.23230529270654 22.28.5531397 0.23230529270654 22.28.5531391 0.23230529270654 22.28.1201 0 0.27926344870654 22.28.1201 0 0.27926344870654 22.28.1201 0 0.27926344870654 22.-1.5150.35 0.377.070456E251 28.-1.5150.13 0.-776064456E251 28.-1.5150.17 0.-776064456E251 28.-1.27.61 0.27928E+57604 3 -6.-1.650.767 0.-7727148830957 34.-67310.39813954286-871873523 28.635313889(697.es:1697873439135 46.199eV)774 0.129439072708790818859eV)0 0.8u )0 04551E+01545V)0 545V)0 7708E+01 ( 34.115eV)0 0)0 5574847721 28.42738101 0.27914000847721 28.680519V461 0.23213833307505 20047.643.317 0.23213709691308 36.673306.767 0.75013709691308 36.673306.767 0.75013300050251 36.673306.767 0.75013300050251 36.673345059 0.377.2819427505 20065.9450597 0.23212756720655 200444713.317 0.23212619187721 28.646339V461 0.23210964547505 20009.836035 0.37710865147505 20009.566035 0.37710865147505 20009.566035 0.37710726631308 36.097180.3771072603426.088786.767604 0660541 0.23211310572) 0442 0.167 0.37780277979399 28.259790399 0.37749635729399 28.677990399 0.37749635729399 28.6779nsin97 0.75077311+01 ( 34.115eV)4764 0.37779441650257 34.617123179 0.43177319932954 22.0199.31796 0.23215120531309 28.6649.31796 0.23215120531309 28.6649.34796 0.23215120230257 34.1224802117 0.23235320182) 037446816 0.134732.0947505 20065.V461764 0.37770477682) 2973879 7 0.37740888492) 124288.610 0.2792655239E521 28.09.288.610 0.2792655239E521 28.09.2387.67 0.7502595079E521 28.09.2387.65 0.7502595079E521 28.09.0901197 0.23225911317505 2004772 0.120 0.27926342 01 ( 34.115eV)0 17 0.23224342 01 ( 34.1159073915 0.-778070462E4 3 -6. 1149905ing- .2328-7776604 3 -6.-1.5889.12 0.377.0705+01 ( 34.-1.5889.12 0.377.0705+01 ( 34.-1.26849 0.279906405424 3 -6.-22264.317 0.-77131881 1757 34.-67310.96353911986-871873523 28.63 .129435313889(697888384238 46.199eV)774 0545V)0 .12943907270879080 0.8u )0 04551E+01545a47767 0.75014221127505 2000731630647 0.23214328890259 200444738462 0.27913929390259 2004447378766 0.27913845111619 200657336059 0.27914674511619 200657339216 0.377.3492 01 ( 34.115e344117 0.23213297470257 34.2673061497 0.23213372190259 2004447383667 0.75013526411305 20045e5343.31 0.23212750572) 0448694937 0.75013056720655 2004447694551 0.75013056257721 28.337510 77107260342782381301 28.3071V38767 0.75012619790259 200444728763 0.37710866760257 34.2877287613 0.108 0866370251 28.4739)0 0.2791048160E257 34.01.86V4612 0.3778418188786.767604 7665917 0.2321044298786.767604 767385 0.37719441232954 22.024247516 0.43177313182) 0648406.27 0.37788615211309 28.273716235 0.-0792989911309 28.1978653906 0.23215124632954 22. 876380594 0.23215129370251 28.47367.7677 0.23235573791308 36.6574 7774 0.27995321347505 200077450392 0.3777608E700257 34.1942497245 0.134732.0890259 2004442a47707 0.7501078473E721 28.673650.697 0.37781462612954 22. 878009030 0.2792655079E521 28.09.2516927 0.7502 258631308 36.65720 5 0.37739400560257 34.28717Lag3 0.37726023691308 36.624544683 0.37726396 30257 34.2735979743 0.-7780705632954 22. 874317935 0.23214381930257 34.273386595 0.3777438069E4 3 -6.-1.30 63 0.37757926257721 28. 115759745 0.377.0703612954 22.-1.280g50 0.377306462424 3 -6.-225960597 0.-7724596360257 34.-686V3.613 0.2320-771682872 20.053e-40579 0.esesd78on9.1orin: 468 == CBrilliorunZont Vectmoesd7 18202orin: 468 == CBrilliorunZont Vectmoesd7 1820mratc! 0 pseudopotmeninalis not77 118204ratc! 0 pseudopotmeninalis not77 1192Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Wa93.2 0Orthogionamiactio /pef-14 ( /peforre199561E4 - er 2) bfore)= 838287 -603 ( -04 1142109741 08error(afnte)= 0E4 1 =133 ( -0420000E+02) Wa92297 0Orthogionamiactio /pef-14 ( /peforre199561E4 - er 2) bfore)= 838287 -603 ( -04 1142109741 08error(afnte)= 0E4 1 =133 ( -0420000E+02) W104917 - Orthogionamiactio /pef-14 ( /peforre18441424 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Wa0g517 0Orthogionamiactio /pef-14 ( /peforre10053724 - error( bfore)= 83-14 ( 000E+02) Warnsi:thogionamiactio /pefo1n)= 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 10457 34.-67310.96397464286-871873523 28.635313909(5313889(697888384238 46.199eV)774 0545V)0 0.12943907270879080 0.8u )0 04551E+0154550905i 0.2321438079E521 28.09.046503 0)0 5570869399 28.664738 092 0.27913845869399 28.664738 092 0.27913845869399 28.6647376417 0.75013757417505 20049.3639067 0.23213374381301 28.3689335357 0.75013703570258 36.673431497 0.37713462657505 20068.151497 0.37713462657505 20068.105975 0.3771286098786.767604 0301 0.3771263971786.767604 0301 0.3771263971786.767604 0287617 0.75010866790259 2004447116679 0.75010865790259 2004447116679 0.75010865790259 2004447115317 0.75010865257721 28.3375143037 0.75010390250257 34.6172943.2 0.37749630850257 34.6172943.2 0.37749630850257 34.617268664 0.37719449232954 22.0242619 09 0.37784187347505 2000777770597 0.23277081572) 044903527 0.-0792987760257 34.287638eV)0 0.23215120580257 34.287638eV)0 0.23215120580257 34.287682355 0.3774588030E4 3 -6.6574 3159 0.3774832360E4 3 -6.6574.2 175 0.134732.5791308 36.657497215 0.37748823050257 34.2572889596 0.23210883481301 28.3682738317 0.23240784760257 34.2871738317 0.23229824760257 34.2871546467 0.75025959270654 22.28.5593.9 0.37726029347505 2000775593.95 0.37726029347505 20007761.6847 0.23217759260259 20008799 0713 0.-7780705632954 22. 8799 0711 0.-7780705632954 22. 010616.76 0.37757922772954 22. 010616.75 0.37757922772954 22. 016592111 0.377.070786E251 28.-1.2771874 0.3771064549E4 3 -830 3343282E+000 0257> 20257 34.-67310.96320597286-871873523 28.635313809(5313889(697888384238 46.199eV)774 0545V)090727087907270879080 0.8u )0 04551E+015456196 0.279144.4+01 ( 34.115eV)0 0)0 5574847721 28.42738101 0.27914000847721 28.680519V461 0.23213833307505 20047.643.317 0.23213709691308 36.673306.767 0.75013709691308 36.673306.76 0.27913670050251 36.673306.76 0.27913670050251 36.673345059 0.377.2819427505 20065.9450597 0.23212756720655 200444713.317 0.23212619187721 28.646339V461 0.23210964547505 20009.836035 0.37710865147505 20009.566035 0.37710865147505 20009.566035 0.37710726631308 36.097180.3771072603426.088786.767604 0660541 0.23211310572) 0442 0.167 0.37780277979399 28.25979008 0 0.37739635729399 28.677990399 0.37783205729399 28.6779nsin97 0.75077311+01 ( 34.115eV)476 0.43177311650257 34.6171231797 0.37788615932954 22.0199.3179 0.13473780531309 28.6649.31796 0.23215120531309 28.6649.34797 0.23275127230257 34.122480215 0.37745320182) 0374468167 0.75041210947505 20065.V461767 0.-7761477682) 2973879 7 0.37740888492) 124288.61 0.3774088239E521 28.09.288.609 0.3774088239E521 28.09.2387.6 0.3773940079E521 28.09.2387.6 0.3773940079E521 28.09.0901191 0.23230521317505 2004772 0.120 0.27926342 01 ( 34.115eV)0 17 0.23224342 01 ( 34.1159073930 0.-778070462E4 3 -6. 114990975 0.2328-7776604 3 -6.-1.5889.2 0.377.0705+01 ( 34.-1.5889.30 0.377.0705+01 ( 34.-1.26849 0.279906405424 3 -6.-22264.317 0.-77131881 1357 34.-67310.9633573.386-871873523 28.635313819(5313889(697888384238 46.199eV)774 0545V)090727087907270879080 0.8u )0 04551E+01545628037 0.750144.3001 ( 34.115eV)0 0)0 5956582) 5 200439408.617 0.23214469657505 20068.150.767 0.75013987181301 28.387061.317 0.23213372691308 36.673206.767 0.75013562481301 28.368906.767 0.75013232472) 5 2004680081566 0.75013232491308 36.657006035 0.37712863670258 36.6570040447 0.75013755890259 200444711.317 0.75010861831308 36.633720.317 0.2321083105E521 28.09.4730597 0.23210826047505 20009.459035 0.37710495470259 200087560.76 0.27910484260259 20008724501 0 0.27910249727505 2000739180597 0.2321015403E521 28.273631.36 0.4318151206E251 28.2734590347 0.37780275150257 34.6379918811 0.23220926312954 22.024933035 0.27986174882) 0643760357 0.75077312641309 28.664009035 0.3778053370E257 34.01991501 0.37780533727257 34.607232.094 0.10.7434540E257 34.007231.317 0.23272480890257 34.1947230517 0.23240677327257 34.194232.094 0.10.46694492) 124706.76 0.37739761532954 22.11.364.76 0.43141788150257 34.29.415.317 0.23240780440257 34.28.115.317 0.23229215497257 34.273950.767 0.75027497927257 34.273483035 0.37726096 30257 34.273101.350 0.37732819390257 34.6579370357 0.75022923382) 2449450597 0.23217751382) 244830.767 0.75013055920257 34.234553.35 0.232854036624 3 -6. 233240597 0.23224 528404 2 -6. 010660597 0.-07467176004 3 -6.-1.2710597 0.-0798291520257 36.-22264.317 0.-77131881 1457 34.-67310.96344.76486-871873523 28.635313829(5313889(697888384238 46.199eV)774 0545V)050727087907270879080 0.8u )0 04551E+0154559230545V)0 77083890257 34.65704369ing 0.75013997927257 34.2733819097 0.75013988481301 28.3689366797 0.75013980900651 28.349250756 0.27914675300651 28.3492510597 0.75013527172) 5 2004680021167 0.75013232172) 5 2004680060597 0.23212756781301 28.3689040597 0.75013750200259 2000872208994 0.23212717960259 200087247sin9 0.3771086568E00 20087306.613 0.10810387631308 36.6337203970 0.27910243890259 20044471035 7 0.2321022723E721 28.4529994 5 0.37791291760257 34.2879722097 0.-0747060317505 200477969184 0.37791290531309 28.6649398059 0.37791670770259 200077401.31 0.27992342662932 11.6442901167 0.75073377682) 29785215 0.27989270580257 34.2878090767E 0.2329027350E257 34.027990.61 0.43181956032954 22. 8766588 7 0.23210447150257 34.61.63.3599 0.37784183472) 6079172080 0.23215123440257 34.28.4305934 0.37786699150257 34.61.3290497 0.27931475682) 29706.5937 0.27930038327257 34.194.314117 0.23224834412954 22. 87895.320 0.27926870032954 22. 872290197 0.75027497497257 34.2739577967 0.23229212612954 22. 87815 098 0.37726098417505 20049.2071360 0.37726096470259 20008752.5717 0.2322986398786.767604 0336909 0.37740320791308 36.6577493787 0.75013051890257 34.1946990.81 0.23285401869399 28.792610598 0.377579285624 3 -6. 23043236 0.4318-317960259 200-9.2386.6 0.37738293869399 -6.-225960597 0.-7724596360257 34.-686V3.613 0.2320-771682872 20.053e-40579 0.esesd78on9.Porin: 468 == CBrilliorunZont Vectmoesd7 18718orin: 468 == CBrilliorunZont Vectmoesd7 1871 78rillou i7118208ratc! 0 pseudopotmeninalis not77 1192Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Wa 77ng- Orthogionamiactio /pef-14 ( /peforre97813904 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Wa9V387 0Orthogionamiactio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W 49 g- Orthogionamiactio /pef-14 ( /peforre97813904 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Wa4715 0Orthogionamiactio /pef-14 ( /peforre978270E4 - er 2) bfore)= 83-14 ( 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 10557 34.-67310.96359577486-871873523 28.635313839(5313889(697888384238 46.199eV)774 0545V)046727087907270879080 0.8u )0 04551E+01545600697 0.75014328612954 22. 87148520 0.37714061532954 22.11.7376737 0.75013757432954 22. 44e369585 0.75013752411305 20045e5329397 0.23213633770257 34.287251071 0.27913672 01 ( 34.115e605216 0.75013237700257 34.1941077305 0.2321275579E521 28.09.0718767 0.75013290250257 34.6177794917 0.75013295181301 28.3071V49117 0.23210826631308 36.09783756 7 0.23210229481301 28.3689006085 0.7501024373E721 28.6739723067 0.7507329743E721 28.6739561V38 0.7507329013E721 28.6739515367 0.-77625.7511309 28.11.978785 0.37780656611309 28.11.972037 0.4317656098786.767604 9)4764 0.2791007628786.767604 9)24658 0.10879495947505 20065.8865 1 0.2323272128786.767604 883971 0.27992340417505 20049. 0.1597 0.37788289001 ( 34.1158284476 0.37780271779399 28.259726235 0.37794345011309 28.19786778 4 0.37784345890257 34.194703.957 0.23240919411305 20045e3614950 0.37732964631308 36.097318309 0.37726986927257 34.194.035267 0.75034598927257 34.194sin88 4 0.37789215869399 28.6642759774 0.3778921588786.767604 2680437 0.75010782930257 34.273253153 0.37739400+01 ( 34.115e751400 0.37726093390257 34.6579814010 0.2322 259260259 2000879471603g- .-7780705732954 22. 878058163g- .-7780700900651 28.3499251898g- Ortho4 269399 28.792 0665 0.37757923+01 ( 34.-1.18 46 0.2798-498901 ( 34.-1.2035 6 0.4314-0969604 3 -6.-1.650.767 0.-77271488 0657 34.-67310.96360030286-871873523 28.635313849(5313889(697888384238 46.199eV)774 0545V)046727087907270879080 0.8u )0 04551E+0154553052i 0.23214388+01 ( 34.115eV8520 0.37714061532954 22.11.7376735 0.75013757432954 22. 44e369585 0.75013752411305 20045e5329397 0.23213633770257 34.287251071 0.27913672 01 ( 34.115e605216 0.75013237700257 34.1941077305 0.2321275579E521 28.09.0718767 0.75013290250257 34.6177794917 0.75013295147505 20009.5649117 0.23210826631308 36.09783756 7 0.23210229481301 28.3689006085 0.7501024373E721 28.6739723067 0.3771023743E721 28.6739561V3 0.3779706013E721 28.673951536 0.37780657511309 28.11.978785 0.37780656611309 28.11.9720371 0.2329075098786.767604 9)4764 0.2798927628786.767604 9)2466 0.27992345947505 20065.8865 0.2799234128786.767604 883971 0.27989270417505 20049. 0.16 0 0.37739289001 ( 34.1158284478 0.37788161779399 28.259726235 0.37794345011309 28.19786778 4 0.10.74345890257 34.194703.957 0.23240919411305 20045e361495 0.37739764631308 36.097318325 0.37786986927257 34.194.03526 0.37726598927257 34.194sin88 5 0.37726215869399 28.6642759774 0.3778921588786.767604 2680434 0.37789212930257 34.2732531559 0.37799400+01 ( 34.115e75139 0.37726093390257 34.6579814087 0.75030259260259 2000879471633g- .-7780705732954 22. 878058188g- .-7780700900651 28.3499251886g- Ortho4 269399 28.792 0657 0.-0740923+01 ( 34.-1.18 46 0.2798-498901 ( 34.-1.2035 67 0.-07460969604 3 -6.-1.650.767 0.-77271488 0757 34.-67310.96367743286-871873523 28.635313859(5313889(697888384238 46.199eV)774 0545V)046727087907270879080 0.8u )0 04551E+0154559230545V)0 77083890257 34.65704369ing 0.75013997927257 34.273381909 0.27913928481301 28.3689366797 0.75013980900651 28.349250756 0.27914675300651 28.3492510597 0.75013527172) 5 2004680021167 0.75013232172) 5 2004680060597 0.23212756781301 28.3689040597 0.75013750200259 2000872208994 0.23212717960259 200087247sin9 0.3771086568E00 20087306.61 0.377.0527631308 36.6337203970 0.27910243890259 20044471035 7 0.2321022723E721 28.4529994 51 0.75030671760257 34.2879722097 0.-0747060317505 2004779691847 0.-0747060531309 28.664939803 0.37780650770259 200077401.31 0.27910071762932 11.6442901167 0.37710377682) 29785215 0.43181510580257 34.2878090768 0.3778816350E257 34.027990.616 0.37783206032954 22. 8766588 7 0.75073787150257 34.61.63.3597 0.23210443472) 6079172087 0.23272483440257 34.28.4305930 0.23215699150257 34.61.3290497 0.23240915682) 29706.5937 0.75030788327257 34.194.314110 0.27926874412954 22. 87895.32 0.43141780032954 22. 87229019 0.37740883497257 34.2739577959 0.37740882612954 22. 87815 098 0.37726098417505 20049.2071375 0.37726026470259 20008752.5717 0.7502292398786.767604 0336927 0.23224340791308 36.6577493785 0.75013051890257 34.1946994740 0.23285401869399 28.7926105981 0.377579285624 3 -6. 23043236 0.2798-317960259 200-9.2386.67 0.-0746293869399 -6.-1.650.767 0.-77271488 0857 34.-67310.96374936286-871873523 28.63 0.es:15313889(697888384238 46.199eV)774 0545V)046727087907270879080 0.8u )0 04551E+01545522080 0.23214383647505 2000887V)0 0)0 5576582) 5 200439408.617 0.23214469657505 20068.150.767 0.75013987181301 28.387061.317 0.23213372691308 36.673206.767 0.75013562481301 28.368906.767 0.75013232472) 5 2004680081567 0.75013232491308 36.657006035 0.37712863670258 36.6570040447 0.75013755890259 200444711.319 0.37710861831308 36.633720.317 0.2321083105E521 28.09.47305971072603426.6047505 20009.459035 0.37710495470259 200087560.767 0.23210229260259 20008724501 5 0.75010249727505 2000739180595 0.7501024403E521 28.273631.31 0.4318151206E251 28.273459033 0.37780275150257 34.6379918887 0.37788286312954 22.024933035 0.37780274882) 064376035 0.43181952641309 28.6640090359 0.3778418370E257 34.01991501 0 0.37784183727257 34.607232.010 0.2322434540E257 34.007231.31 0.37794340890257 34.1947230517 0.23272677327257 34.194232.097 0.75041694492) 124706.765 0.37726761532954 22.11.364.771 0.23291788150257 34.29.415.317 0.23229820440257 34.28.115.317 0.23240784497257 34.273950.760 0.27926557927257 34.2734830340 0.37726096 30257 34.273101.35 0.37786819390257 34.6579370351 0.37786813382) 244945059 0.37726391382) 244830.443 0.-7780705920257 34.234553.501 0.232854036624 3 -6. 233240555 0.23224 528404 2 -6. 010660594 0.377107176004 3 -6.-1.271059 0.37738291520257 36.-225960597 0.-7724596360257 34.-686V3.613 0.2320-771682872 20.053e-40579 0.esesd78on9.Porin: 468 == CBrilliorunZont Vectmoesd7 18210orin: 468 == CBrilliorunZont Vectmoesd7 18211orin: 468 == CBrilliorunZont Vectmoesd7 18212ratc! 0 pseudopotmeninalis not77 1192Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Wa14180 0Orthogionamiactio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Wa76681 0Orthogionamiactio /peforred, spsi,zon84453424 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W59715.g- Orthogionami6ctio /peforred, spsi,zon84453424 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W00.687 - Orthogionami6ctio /peforred, spsi,zon84453424 - er 2) bfore)= 83orred, 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 10957 34.-67310.96386819086-871873523 28.63697.es:15313889(697888384238 46.199eV)774 0545V)090818859907270879080 0.8u )0 04551E+015456196 71072603444.4+01 ( 34.115eV)0 0)0 5574847721 28.42738101 0.27914000847721 28.680519V461 0.23213833307505 20047.643.317 0.23213709691308 36.673306.767 0.23213633691308 36.673306.76 0.27913670050251 36.673306.767 0.75013300050251 36.673345059 0.377.2819427505 20065.9450597 0.23212756720655 200444713.317 0.23212619187721 28.646339V469 0.37710864547505 20009.836035 0.37710865147505 20009.566035 0.37710865147505 20009.566035 0.37710726631308 36.097180.3771072603426.088786.767604 0660541 0.23211310572) 0442 0.168 0.37788167979399 28.259790399 0.37749635729399 28.6779903994 0.37749635729399 28.6779nsin4 0.37749631+01 ( 34.115eV)4764 0.37779441650257 34.6171231504 0.37779445932954 22.0199.3135 0.37776240531309 28.6649.31796 0.23215120531309 28.6649.34794 0.23215127230257 34.122480215 0.37745320182) 0374468167 0.75041210947505 20065.V461767 0.75041477682) 2973879 70 0.27926558492) 124288.61 0.3774088239E521 28.09.288.605 0.3774088239E521 28.09.2387.1 0.3774095079E521 28.09.2387.65 0.7502595079E521 28.09.0901191 0.23230521317505 2004772 0.12 0.43141342 01 ( 34.115eV)0 10 0.27926342 01 ( 34.1159073904 0.-778070462E4 3 -6. 114990V46 0.2328-7776604 3 -6.-1.5889.05 0.377.0705+01 ( 34.-1.5889.22 0.377.0705+01 ( 34.-1.26849 7 0.-07986405424 3 -6.-22264.317 0.-77131881 1757 34.-67310.96305942286-871873523 28.635313889(5313889(697888384238 46.199eV)774 0545V)090727087907270879080 0.8u )0 04551E+01545607697 0.750144.9260259 200087046503 0)0 5570869399 28.664738 092 0.27913845869399 28.664738 092 0.27913845869399 28.6647376417 0.75013757417505 20049.3639067 0.23213374381301 28.3689335357 0.75013703570258 36.673431497 0.37713462657505 20068.151497 0.37713462657505 20068.1059757 0.2321275098786.767604 0301 0.3771263971786.767604 0301 8 0.3771263971786.767604 0287619 0.37710866790259 20044471166 7 0.23210865790259 2004447116679 0.75010865790259 200444711536 0.27910865257721 28.3375143037 0.75010390250257 34.6172943.5 0.37791630850257 34.6172943.29 0.37791630850257 34.6172686644 0.37749449232954 22.0242619 0 0.43177317347505 2000777770597 0.23277081572) 044903527 0.-0792987760257 34.287638eV)7 0.23272480580257 34.287638eV)0 0.23215120580257 34.2876823517 0.2323588030E4 3 -6.6574 3159 0.3774832360E4 3 -6.6574.2 17 0.134732.5791308 36.6574972164 0. 7742813050257 34.2572889596 0.23210883481301 28.3682738317 0.23240784760257 34.2871738317 0.23229824760257 34.2871546467 0.23229959270654 22.28.5593.97 0.75030259347505 2000775593.9 0.37726029347505 20007761.684 0.43141349260259 20008799 0723g- .-7780705632954 22. 8799 0638g- .-7780705632954 22. 010616555 0.37757922772954 22. 010616.29 0.37757922772954 22. 01659215 0.3771770786E251 28.-1.2771877 0.2324064549E4 3 -830 3343282E+000 0257> 21457 34.-67310.92106703486-871873523 28.63 .12943 .12943531888384238 46.199eV)774 0545V)0 .12943 .129439070 0.8u )0 04551E+01545a28797 0.232147.0847721 28.6805638597 0.23214374691308 36.6733455305 0)0 5575532954 22.11.7386813 0.10813843622954 22. 44e37.22 0.27913929807505 20047.643.22 0.27913929807505 20047.643.22 0.27913929807505 20047.643.22 0.27913929807505 20047.64650.7 0.27913920781301 28.3689031597 0.23213321670259 2000778129167 0.37712637187721 28.6463129167 0.37712637187721 28.6463129166 0.37712637187721 28.6463129166 0.37712637187721 28.6463125667 0.75013635307721 28.6463125661 0.75013635307721 28.6463015217 0.75010396211309 28.2737235196 0.23215127492) 1247235117 0.75025127492) 1247918064 0.10.7434340E257 34.0072352370 0.2322434106E251 28.2736906 27 0.2327257358E251 28.2736906 27 0.2327257358E251 28.2736906 21 0.2327257358E251 28.2736906 21 0.2327257358E251 28.2736716447 0.23235882732954 22. 8743.0367 0.-7761334347505 20065.4900404 0.-7761333182) 0374900487 0.23272333182) 0372703287 0.75027493562) 0372703281 0.75027493562) 0372616437 0.75027497132) 0372616432 0.75027497132) 0372616432 0.75027497132) 0372616431 0.75027497132) 0378596353g- .-7780703497257 34.2730V47670 0.-7780049001 ( 34.1151V47667 0.75013049001 ( 34.1151V47661 0.75013049001 ( 34.1151V47655 0.37753049001 ( 34.-1.2031156 0.3775792562E4 3 -6. 116054198 0.37780649350257 22.-373300597 0.-7721229721257 34.-67310.921236 6286-871873523 28.635313909( .12943531888384238 46.199eV)774 0545V)0 0.12943 .129439070 0.8u )0 04551E+01545547767107260344297132) 0371942997 0.75013971749399 28.259eV)0717 0)0 5572532954 22.11.73852 7 0.23214000907505 20047.6436797 0.75013757432954 22.11.7376795 0.75013757432954 22.11.7359577 0.23213372907505 20047.6459577 0.23213372907505 20047.644303 0.37714675472) 5 2004680046567 0.2321332641786.767604 0363107 0.3771263239E521 28.09.1903167107260343095270259 2000876903167107260343095270259 2000876900850107260343095927257 34.273311653 0)0 5003497257 34.2733116533 0)0 5003497257 34.273301.350 0.75010396497257 34.273737795 0.37780530432954 22. 44747.637 0.75025128270259 2000877245534 0.10.74347172) 5 2004687180437 0.75025125001309 28.1977173747 0.23272489211305 20045e7173747 0.23272489211305 20045e6897007 0.23235887347505 2000776494761 0.23272575947505 2000776494761 0.23272575947505 2000774992596 0.2321532180E4 3 -6.6574 0.92 0.27995320182) 037472405 0.37745239072) 037274309 0.3774088488786.767604 2650366 0.2321088212786.767604 2650366 0.2321088212786.767604 2645977 0.23229823770257 34.2871645977 0.23229823770257 34.2871405737 0.2793067546E251 28.2734859 17 0.-7780704532954 22.11.4859 16 0.-7780704532954 22.11.3708776 0.-7780174882) 064387.963 0.377530496604 3 -6.-1.187.356 0.377579250804 3 -6.-1.187.356 0.377579250804 3 -6.-1.597613 0.37790648417505 36.-225960597 0.-7724596360257 34.-686V3.613 0.2320-771682872 20.053e-40579 0.esesd78on91mratc! 0 pseudopotmeninalis not77 118214ratc! 0 pseudopotmeninalis not77 11821Porin: 468 == CBrilliorunZont Vectmoesd7 18716ratc! 0 pseudopotmeninalis not77 1192Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) W400734g- Orthogionami6ctio /peforred, spsi,zon84453424 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W3ami65g- Orthogionami6ctio /peforred, spsi,zon84453424 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W 05 0Orthogionamiactio /pef-14 ( /peforre97813904 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Wa20577 0Orthogionamiactio /pef-14 ( /peforre10053724 - er 2) bfore)= 83orred, 3343282E+000 0257> 0 o+Tr 8940 itera = orred, 3343282E+000 0257> 0 o+Tr 8940 itera = o8287 -6: Lagrange Multiplier tol+Trnce too high7 18W10433.044493680 00E4 1 =13 +Try us -60a smaller time4328p4 1 =13 +Gram-Schmidt be -60 89408error(:name: ./perm/ diamond13orred, 3343282E+000 0257> 0 o+Tr 8940 itera = orred, 3343282E+000 0257> 0 o+Tr 8940 itera = orred, 3343282E+000 0257> 0 o+Tr 8940 itera = 22.-373300597 0.-7721229721357 34.-67310.9211V453186-871873523 28.635313809( .12943531888384238 46.199eV)774 0545V)090727087 .129439070 0.8u )0 04551E+01545630647 0.23214328890259 2004447443519 0.75013973381301 28.307138462 0.27913929390259 2004447378766 0.27913845111619 20065733605 8 0.37712674511619 2006573392157 0.75013702 01 ( 34.115e344117 0.23214495470257 34.2673061497 0.23213632190259 2004447383667 0.75013526411305 20045e5343.31 0.23212750572) 0448694937 0.75013056720655 2004447694550107260343096257721 28.337510 77107260342782381301 28.3071V38767 0.75012619790259 200444728763 0.37710866760257 34.2877287618 0.37710866370251 28.4739)0 0.2791048160E257 34.01.86V4619 0.3778418188786.767604 7665917 0.2327708298786.767604 7673884 0.37749441232954 22.0242475164 0.37779443182) 0648406.30 0.37784183211309 28.2737162317 0.75025129911309 28.1978653903 0.10872989632954 22. 87638059 0.-0792989370251 28.47367.7677 0.23235573791308 36.6574 7774 0.37748321347505 2000774503927 0.-776108E700257 34.1942497244 0.37770680890259 2004442a47704 0.3778921473E721 28.673650.67 0.37740882612954 22. 878009032 0.7502749079E521 28.09.2516927 0.7502 258631308 36.65720 2 0.37740950560257 34.28717Lag3 0.37726023691308 36.6245446837 0.7502 396 30257 34.2735979746g- .-7780705632954 22. 874317933 0.-7780171930257 34.2733865976 0.-778017469E4 3 -6.-1.30 63 0.37757926257721 28. 115759741 0.377.0703612954 22.-1.280g50 0.377306462424 3 -2.-373300597 0.-7721229721457 34.-67310.9210.162286-871873523 28.635313819( .12943531888384238 46.199eV)774 0545V)090727087 .129439070 0.8u )0 04551E+01545587607 0.23214322511619 2006573486517 0.7501487 691308 36.6245315.37 0.75013981532954 22.11.737166 0.27914003232954 22.11.734.359 0.23213636481301 28.368932385 0.37714670111619 2006573393667 0.7501352760E257 34.01.120136 0.27914419790259 2004447271874 0.27914416011305 20045e5369994 0.23212345981301 28.3071V36337 0.23212619131308 36.6337207447 0.23210865960257 34.2877269399 0.75010860307721 28.646306076 0.2791059890E257 34.02798L8347 0.23210826281301 28.3071VLag5 0.3771049868E00 200873051408 0.37710784412954 22.024922891 0.3778027368E00 200878075 0.27992699132954 22.042299391 0.43181959417505 20049.793792 0.27992705+01 ( 34.49.773995 0.43181951132954 22. 876644369 0.2327708200E257 34.0199133647 0.75073781132954 22. 87609035 0.-0792989472) 5 2004687.3567 0.-0792573211309 28.27346184 4 0.37770685781301 28.368bfo.59 0.37748174311309 28.2734187617 0.23272174411305 20045e2911704 0.-7769820890259 2004442848217 0.23240787760257 34.2871596997 0.75027493182) 0372330.79 0.37799404691308 36.6732509432 0.75027670317505 2004772997797 0.37781574311309 28.2731994 11 0.23230521+01 ( 34.1159532897 0.75013055791308 36.6575490771 0.-778017430E4 3 -6.6574V38614 0.-7780171169399 28.7921637.1 0.2328-87 6624 3 -6. 23073880 0.2798-3108004 3 -6.-1.2657877 0.23240642350257 22.-373300597 0.-7721229721557 34.-67310.92150905086-871873523 28.635313829( .12943531888384238 46.199eV)774 0545V)050727087 .129439070 0.8u )0 04551E+01545639597 0.750144.979E521 28.09.0501367 0.2321431005E521 28.09.436351 0.27913921631308 36.6337356618 0.37712679091308 36.6245340879 0.23213634612954 22. 87130011 0.2791367E+01 ( 34.115e294667 0.75013302257721 28.337520100 0.27913419869399 28.6647231004 0.23212343907505 20047.6244185 0.75013396757721 28.3375163867 0.75010573507721 28.646304491 0.377.0524869399 28.6647)0 450 0.7501039741786.767604 0094559 0.75010396481301 28.3689008005 0.75010242869399 28.6649994777 0.23240240497257 34.273976921 0.27989495531309 28.664980363 0.3779747469E4 3 -6.94390779 4 0.37779343182) 06485419 0.37779345470259 2000878461897 0.37788380032954 22. 879918811 0.23220926312954 22.02492 03 0.23220926429399 28.67799V38 0 0.37739635111619 20065769 70 4 0.37772573872) 5 2004687.94706 0.23215033269399 28.664137559 0.-07921.6869399 28.6643865217 0.23240915260259 200087360967 0.37741)0 082) 06431 0387 0.75030785770257 34.2873734.8 0.4314178258E251 28.273251296 0.43141690250257 34.61711 952 0.37740950250257 34.61716.5987 0.7502 250531309 28.66419 9518 0.37726094670259 2000778738311 0.37786817307721 28.6463.04305 0.75013056132) 0372305983 0.-7780178001 ( 34.1154220.76 0.-7780171457721 28.3375115043 0.37753043670259 200 230521297 0.-0746465147505 200-1.1110274 0.3771063239E521 22.-373300597 0.-7721229721657 34.-67310.92159468386-871873523 28.635313839( .12943531888384238 46.199eV)774 0545V)046727087 .129439070 0.8u )0 04551E+01545a)0 0545V)0 7764361786.767604 0592717 0.2321429705E521 28.09.434.32 0.37714676481301 28.3689344667 0.23213375960257 34.2877340559 0.23213634781301 28.3689324415 0.75013096 81301 28.368907774 0.23212347200259 2000872262887 0.2321234390E257 34.0279907424 0.23212342181301 28.3071255196 0.23212340947505 20065.0096 0)0 0396770257 34.2879951963 0.23220240260259 200087978943 0.37797066720655 20044496 735 0.-0797063211309 28.27395 46 0.-0797060901 ( 34.1159538134 0.10.70657317505 2004779231297 0.-074065688786.767604 9230769 0.37791679370251 28.473983661 0.37797477869399 28.664903713 0.37780475960257 34.287883726 0.37797474631308 36.097980599 0.37749474882) 0643715 17 0.2327734728E00 2008784.31 2 0.23277340131308 36.633688 0.23215037131308 36.6336838054 0.23215035779399 28.25900.6504 0.37770915760257 34.2873150287 0.37786986960257 34.28732.0943 0.37786984150257 34.61.335625 0.37786981327257 34.194.077308 0.37726527690259 2004442961297 0.37781810050257 34.6171694677 0.27930672847721 28.6802264597 0.27930670111619 2006573798417 0.23240419711619 2006573701V38 0.7507 276220655 200444903.2 7 0.-7780704269399 28.6648021408 0.75013051497257 34.273071)246 0.-7780174690259 2004442963044 0.37753046972954 22. 0108.7658 0.37780521669399 28.7922209497 0.2321-56241E521 26.-225960597 0.-7724596360257 34.-686V3.613 0.2320-771682872 20.053e-40579 0.esesd78on91 78rillou i7118218 78rillou i711821Porin: 468 == CBrilliorunZont Vectmoesd7 18220ratc! 0 pseudopotmeninalis not77 1192Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Wa 315.g- Orthogionamiactio /pef-14 ( /peforre10053724 264163 er 2) bfore)= 838287 -603 ( -04 1142109741 08error(afnte)= 0E4 1 =133 ( -0420000E+02) Wa0415.g- Orthogionamiactio /pef-14 ( /peforre10053724 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W974065g- Orthogionamiactio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Wa22670 0Orthogionamiactio /pef-14 ( /peforre978270E4 - error( bfore)= 83-14 ( 000E+02) Warnsi:thogionamiactio /pefo1n)= 22.-373300597 0.-7721229721757 34.-67310.92168021286-871873523 28.635313849( .12943531888384238 46.199eV)774 0545V)046727087 .129439070 0.8u )0 04551E+01545646937 0.750143.5182) 037659730 0.37714357432954 22.11.734.32 0.37714676481301 28.3689344667 0.23213375960257 34.2877340559 0.23213634781301 28.3689324415 0.75013096 81301 28.3689077747 0.23212347200259 2000872262887 0.2321234390E257 34.0279907424 0.23212342181301 28.3071255196 0.23212340947505 20065.0096 0)0 0396770257 34.287995196 0.27989240260259 2000879789437 0.-0747066720655 20044496 735 0.-0797063211309 28.27395 46 7 0.75073290901 ( 34.11595381 0 0.37784657317505 2004779231291E 0.-074065688786.767604 9230767E 0.37791679370251 28.473983661 0.27910077869399 28.664903713 0.37780475960257 34.287883726 0.37780474631308 36.097980599 0.27989270882) 0643715 17 0.2327734728E00 2008784.31 1E 0.23277340131308 36.633688 07 0.23235887131308 36.6336838053E 0.23215035779399 28.25900.6504 0.37770915760257 34.2873150288 0.7507 986960257 34.28732.094 0.37786984150257 34.61.335625 0.37786981327257 34.194.077520 0.27926877690259 2004442961297 0.37781810050257 34.6171694675 0.75025952847721 28.6802264597 0.27930670111619 2006573798488 0.7507 279711619 2006573701V38 0.7507 276220655 200444903.2 2 0.-7780704269399 28.6648021401 0.75013051497257 34.273071)249 0.-7780174690259 2004442963049 0.37753046972954 22. 0108.7657 0.37780521669399 28.7922209494 0.3771063241E521 22.-373300597 0.-7721229721857 34.-67310.92176074586-871873523 28.635313859( .12943531888384238 46.199eV)774 0545V)046727087 .129439070 0.8u )0 04551E+0154564967 0.750144.9187721 28.6463639593 0.750144.979E521 28.09.036351 0.27913921631308 36.6337356618 0.37712679091308 36.6245340850107260343634612954 22. 87130011 0.2791367E+01 ( 34.115e294667 0.75013302257721 28.337520100 0.27913419869399 28.6647231004 0.23212343907505 20047.6244184 0.23212396757721 28.3375163867 0.75010573507721 28.646304491 0.377.0524869399 28.6647)0 450 0.7501039741786.767604 0094560 0.75010396481301 28.3689008000 0.27910242869399 28.6649994777 0.23240240497257 34.273976921 0.-0797065531309 28.6649803631 0.2323272469E4 3 -6.94390779 4 0.37779343182) 06485419 0.37779345470259 200087846189 0.37779340032954 22. 87991881 0.37780273312954 22.02492 04 0.37780273429399 28.67799V379 0.37749635111619 20065769 70 4 0.37772573872) 5 2004687.94703E 0.23215033269399 28.6641375596 0.232151.6869399 28.66438652 4 0.10.74915260259 2000873609664 0.10.7491 082) 06431 0387 0.75030785770257 34.2873734.87 0.2793003258E251 28.273251296 0.43141690250257 34.61711 9522 0.75027670250257 34.61716.5992 0.75027670531309 28.66419 951 0.37726024670259 200077873831 0.43141817307721 28.6463.04304 0.75013056132) 0372305959 0.-7780178001 ( 34.1154220.38g- .-7780171457721 28.3375114968 0.37753043670259 200 23052129 0.37790465147505 200-1.1110274 0.3771063239E521 22.-373300597 0.-7721229721957 34.-67310.92185907786-871873523 28.63 0.es:1 .12943531888384238 46.199eV)774 0545V)046727087 .129439070 0.8u )0 04551E+0154564363545V)0 7743 02) 0376587607 0.23214312511619 2006573315.37 0.75013981532954 22.11.737166 0.27914003232954 22.11.734.359 0.23213636481301 28.368932385 0.37714670111619 2006573393667 0.7501352760E257 34.01.120136 0.27914419790259 200444727187 0.27914416011305 20045e5369994 0.23212345981301 28.3071V36337 0.23212619131308 36.6337207437 0.75010865960257 34.287726931 0.27910860307721 28.6463060763 0.1081038890E257 34.02798L8347 0.23210826281301 28.3071VLag5 0.3771049868E00 200873051409 0.75010394412954 22.024922891 0.3778027368E00 200878075 6 0.37783209132954 22.042299391 0.43181959417505 20049.7937927 0.75077315+01 ( 34.49.7739956 0.37783201132954 22. 876644374 0.3774944200E257 34.0199133647 0.23277081132954 22. 876090354 0.23215129472) 5 2004687.35676 0.23215033211309 28.27346184 5 0.134732.5781301 28.368bfo.594 0.10.74174311309 28.2734187614 0.10.46694411305 20045e2911787 0.75027490890259 2004442848211 0.75027497760257 34.2871596997 0.23240783182) 0372330.77 0.23229954691308 36.673250943 0.43141690317505 2004772997787 0.23271574311309 28.2731994 17 0.23271571+01 ( 34.1159532913 0.-7780705791308 36.6575490798 0.-778017430E4 3 -6.6574V38623g- .-7780171169399 28.7921637130 0.2328-87 6624 3 -6. 23073880 0.2798-3108004 3 -6.-1.2657868 0.37780642350257 22.-373300597 0.-7721229722057 34.-67310.92193680686-871873523 28.63697.es:1 .12943531888384238 46.199eV)774 0545V)090818859 .129439070 0.8u )0 04551E+01545a86897 0.75014396460257 34.2877714708 0.37714636270259 200087638462 0.27913929390259 2004447378762 0.27913845111619 2006573360520107260343634511619 200657339216 0.27914672 01 ( 34.115e34411 0.37714675470257 34.2673061497 0.23213632190259 2004447383667 0.75013526411305 20045e5343.31 0.23212750572) 0448694937 0.75013056720655 2004447694551 0.75013636257721 28.337510 77107260342782381301 28.3071V3876 0.27910869790259 200444728763 0.27910866760257 34.2877287618 0.37710866370251 28.4739)0 0.2791048160E257 34.01.86V4614 0.3774944928786.767604 76659 4 0.3777908298786.767604 7673877 0.23277081232954 22.0242475149 0.23277083182) 0648406.30 0.37784183211309 28.2737162337 0.75025129911309 28.1978653906 0.23215129632954 22. 876380596 0.23215129370251 28.47367.7684 0.37772573791308 36.6574 77746 0.23215321347505 2000774503927 0.2327267E700257 34.1942497245 0.134732.0890259 2004442a47706 0.2321088473E721 28.673650.67 0.37740882612954 22. 878009037 0.7502749379E521 28.09.2516927 0.7502 258631308 36.65720 15 0.75025950560257 34.28717Lag37 0.23271573691308 36.6245446850 0.37732396 30257 34.2735979761 0.75013055632954 22. 874317934 0.-7780171930257 34.2733866.22 0.377.017469E4 3 -6.-1.30 629 0.37757926257721 28. 11575973 0.377.0703612954 22.-1.280g507 0.2321-6462424 3 -6.-225960597 0.-7724596360257 34.-686V3.613 0.2320-771682872 20.053e-40579 0.esesd78on921orin: 468 == CBrilliorunZont Vectmoesd7 18222orin: 468 == CBrilliorunZont Vectmoesd7 1822mratc! 0 pseudopotmeninalis not77 118224ratc! 0 pseudopotmeninalis not77 1192Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Wa69271g- Orthogionamiactio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Wa70598g- Orthogionami8ctio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W 99737 0Orthogionami8ctio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Wnam168 0Orthogionami8ctio /pef-14 ( /peforre978270E4 - er 2) bfore)= 83orred, 3343282E+000 0257> 0 o+Tr 8940 itera = 830 3343282E+000 0257> 12457 34.-67310.9340043 786-871873523 28.635313889( .12943531888384238 46.199eV)774 0545V)08313839( .129439070 0.8u )0 04551E+01545a)73 7 0.23214374580257 34.2875a)73 5 0.23214374580257 34.2875V)0717 0)0 5572532954 22.11.73852 7 0.23214000907505 20047.6436795 0.75013757432954 22.11.7376795 0.75013757432954 22.11.7359577 0.23213372907505 20047.6459577 0.23213372907505 20047.644303 0.37714675472) 5 2004680046567 0.2321332641786.767604 0363107 0.3771263239E521 28.09.1903167107260343095270259 2000876903167107260343095270259 2000876900850107260343095927257 34.2733116533 0)0 5003497257 34.2733116533 0)0 5003497257 34.273301.350 0.75010396497257 34.2737377954 0.37749440432954 22. 44747.867 0.75025128227257 34.60723251 0 0.37784347172) 5 2004687180607 0.37784345001309 28.197717374 0.37794349211305 20045e717374 0.37794349211305 20045e6897061 0.23272577347505 2000776494767 0.23272575947505 2000776494760 0.23272575947505 200077499259 0.2799532180E4 3 -6.6574 0.92 0.27995320182) 0374724057 0.23272679072) 0372743091 0.7502749488786.767604 2650367 0.7501078212786.767604 2650367 0.7501078212786.767604 26.598 0.37740883770257 34.287164598 0.37740883770257 34.2871405732 0.7502767546E251 28.2734859 36 0.-7780704532954 22.11.4859 35 0.-7780704532954 22.11.3708786 0.-7780174882) 064387.7671 0.377530496604 3 -6.-1.187.336 0.-77879250804 3 -6.-1.187.337 0.-77879250804 3 -6.-1.5976134 0.37710648417505 3830 3343282E+000 0257> 12257 34.-67310.93488153186-871873523 28.63 .12943 313909(531888384238 46.199eV)774 0545V)0 .12943 0.129439070 0.8u )0 04551E+01545652 62 0.279144.973E721 28.6731942997 0.75013971749399 28.259eV)0717 0)0 5572532954 22.11.73852 7 0.23214000907505 20047.6436795 0.75013757432954 22.11.7376795 0.75013757432954 22.11.7359577 0.23213372907505 20047.6459577 0.23213372907505 20047.644303 0.37714675472) 5 2004680046567 0.2321332641786.767604 0363107 0.3771263239E521 28.09.1903167107260343095270259 2000876903167107260343095270259 2000876900850107260343095927257 34.2733116533 0)0 5003497257 34.2733116533 0)0 5003497257 34.273301.350 0.75010396497257 34.273737795 0.37780530432954 22. 44747.637 0.75025128270259 2000877245534 0.37784347172) 5 2004687180437 0.75025125001309 28.1977173747 0.23272489211305 20045e7173747 0.23272489211305 20045e6897007 0.23235887347505 2000776494761 0.23272575947505 2000776494761 0.23272575947505 2000774992597 0.7502532180E4 3 -6.6574 0.92 0.27995320182) 0374724017 0.23235679072) 0372743091 0.7502749488786.767604 2650366 0.2321088212786.767604 2650366 0.2321088212786.767604 2645977 0.23229823770257 34.2871645977 0.23229823770257 34.2871405735 0.7502595546E251 28.2734859 18 0.-7780704532954 22.11.4859 18 0.-7780704532954 22.11.3708768 0.-7780174882) 064387.5721 0.377530496604 3 -6.-1.187.356 0.377579250804 3 -6.-1.187.354 0.-77879250804 3 -6.-1.597613 0.37790648417505 3830 3343282E+000 0257> 12357 34.-67310.93496744486-871873523 28.63 313909( 313909(531888384238 46.199eV)774 0545V)0 0.12943 0.129439070 0.8u )0 04551E+01545660037 0.23214679332954 22.11.7660037 0.23214679332954 22.11.7491807 0)0 5573701 ( 34.115e382551 0.75013646201 ( 34.115e382551 0.75013646201 ( 34.115e382551 0.75013646201 ( 34.115e343084 0.23212650770259 200077e343084 0.23212650770259 200077e343084 0.23212650770259 200077e84 567 0.75013377777257 34.2733117597107260343094127257 34.2733117597107260343094127257 34.2733117582107260343094127257 34.2733111597 0.23213871427257 34.2733111562 0.23213871427257 34.2733111562 0.23213871427257 34.27330.978 0.27910481507721 28.6469150777 0.23240183727257 34.6072341870 0.23215129470257 34.2672341870 0.23215129470257 34.2672341864 0.10.74349470257 34.267230817 0.-0792988+01 ( 34.49.730811 0.-0792988+01 ( 34.49.6865968 0.37782576497257 34.2736865967 0.37782576497257 34.2736865967 0.37782576497257 34.27345869 0.37775321947505 20007745869 5 0.37775321947505 2000774500427 0.-7761082760257 34.2871750317 0.75027494531309 28.6641750312 0.75027494531309 28.6641750339 0.75027494531309 28.6641438.5 0.37797670261309 28.6641438.2 0.37797670261309 28.6641438.18 0.37797670261309 28.6648972786 0.-7780704427257 34.2738972779 0.-7780704427257 34.2738972778 0.-7780704427257 34.-545650164 0.-7787924497257 34.-5456501 2 0.-7787924497257 34.-5456501 7 0.-7787924497257 34.-542857566 0.2321064730E4 3 3830 3343282E+000 0257> 12457 34.-67310.92704297086-871873523 28.635313809( 313909(531888384238 46.199eV)774 0545V)090727087 0.129439070 0.8u )0 04551E+0154550935i 0.2321438979E521 28.09.046503 0)0 5570869399 28.664738 092 0.27913845869399 28.664738 092 0.27913845869399 28.6647376417 0.75013757417505 20049.363906 0.37714674381301 28.3689335357 0.75013703570258 36.6734314970107260343462657505 20068.1514970107260343462657505 20068.105975 0.3771286098786.767604 0301 0.3771263971786.767604 0301 0.3771263971786.767604 0287669 0.37710866790259 20044471166 0.27910865790259 2004447116679 0.75010865790259 2004447115357 0.23210865257721 28.3375143037 0.75010390250257 34.6172943.0 0.43177630850257 34.6172943.2 0.43177630850257 34.617268664 0.37780539232954 22.0242619 1 0.37797317347505 2000777770597 0.23277081572) 0449035297 0.23272487760257 34.287638eV)7 0.23272480580257 34.287638eV)7 0.23272480580257 34.2876823531 0.2327257530E4 3 -6.6574 31574 0.3771832360E4 3 -6.6574.2 17 0.377752.5791308 36.6574972134 0.10.74173050257 34.2572889597 0.75010783481301 28.3682738311 0.75027494760257 34.2871738317 0.23229824760257 34.2871546467 0.7502 259270654 22.28.5593.95 0.37726029347505 2000775593.93 0.37726029347505 20007761.6847 0.75027349260259 20008799 0773 0.-778070500E257 34.01999 0719 0.75013055632954 22. 010616.21 0.37757922772954 22. 010616.39 0.37757922772954 22. 016592155 0.377.070786E251 28.-1.2771877 0.2324064549E4 3 -6.-225960597 0.-7724596360257 34.-686V3.613 0.2320-771682872 20.053e-40579 0.esesd78on92Porin: 468 == CBrilliorunZont Vectmoesd7 18726orin: 468 == CBrilliorunZont Vectmoesd7 1872 78rillou i7118228ratc! 0 pseudopotmeninalis not77 1192Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) W214794 0Orthogionami8ctio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Wa0336 - Orthogionamiactio /pef-14 ( /peforre10053724 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W030746g- Orthogionamiactio /pef-14 ( /peforre97813904 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Wa011721 0Orthogionamiactio /pef-14 ( /peforre10053724 - er 2) bfore)= 83orred, 3343282E+000 0257> 0 o+Tr 8940 itera = o8287 -6: Lagrange Multiplier tol+Trnce too high7 1573752 6422232198g- 0686-8777777+Try us -60a smaller time4328p4 1 =13 +Gram-Schmidt be -60 89408error(:name: ./perm/ diamond13orred, 3343282E+000 0257> 0 o+Tr 8940 itera = orred, 3343282E+000 0257> 0 o+Tr 8940 itera = o8287 -6: Lagrange Multiplier tol+Trnce too high7 1333131239a8685703E- 0786-8777777+Try us -60a smaller time4328p4 1 =13 +Gram-Schmidt be -60 89408error(:name: ./perm/ diamond13orred, 3343282E+000 0257> 0 o+Tr 8940 itera = orred, 3343282E+000 0257> 0 o+Tr 8940 itera = 3830 3343282E+000 0257> 12557 34.-67310.92773850186-871873523 28.635313819( 313909(531888384238 46.199eV)774 0545V)090727087 0.129439070 0.8u )0 04551E+01545591407 0.23214323332954 22.11.7454797 0.23213915+01 ( 34.49.7371637 0.75013983232954 22.11.7371637 0.75013983232954 22.11.7369143 0.10813842381301 28.3071325517 0.23213370657721 28.3375201214 0.23212348960257 34.2877201214 0.23212348960257 34.28772 70 4 0.23212347050257 34.25772 1166 0.23212345+01 ( 34.115e.9335 0.37710867501 ( 34.115e.9335 0.37710867501 ( 34.115e.39947 0.7501057531786.767604 0249037 0.75010574347505 20065.0245 0.37710524897505 20065.0245 0.37710524897505 20065.02143.0 0.75010396779399 28.259827956 0.43181055190259 2004448279563 0.43181055190259 20044480231.6 0.3778320968E00 200878061640 0.37739639261309 28.6647900432 0.75029634347505 20065.74531 0.377791.1877505 20065.74531 0.377791.1877505 20065.7055537 0.75025125211309 28.2736 17 2 0.27995575501 ( 34.1154618477 0.-7761085347505 20007743 6296 0.232151.7260259 2000873831197 0.232721.3711305 20045e2967867 0.2793003030E4 3 -6.65727451 0 0.37789824711305 20045e2353111 0.75027491432954 22.11.2353111 0.75027491432954 22.11.197302 0.37726023657721 28.337597302 0.37726023657721 28.3375954867E 0.37796023890259 2004449316408 0.75013055869399 28.6649316405 0.75013055869399 28.7926902164 0Ortho-87 69E4 3 -6.-1.6902294 0Ortho-87 69E4 3 -6.-1.0305968 0.3778-3101004 3 -6.-1.262946 0.37790641072) 3830 3343282E+000 0257> 12657 34.-67310.92722405786-871873523 28.635313829( 313909(531888384238 46.199eV)774 0545V)050727087 0.129439070 0.8u )0 04551E+0154563511 0.279144.4711619 2006573491795 0.750140.5791308 36.6577361852 0.27913840050257 34.6177361852 0.27913840050257 34.6177357905 0)0 5659530257 34.6177304414 0.232125.4790259 2004447294507 0.23213302272) 5 2004680054264 0.23212341312) 5 2004680054264 0.23212341312) 5 200468005325 0.23212341631308 36.633706406 0.37710573551308 36.633706406 0.37710573551308 36.6337003557 0.75010393481301 28.3689008366 0.2321024230E4 3 -6.657993905 0.27989240631308 36.0979939053 0.27989240631308 36.097983514 0.3779264261E00 20087885245 0.-079741 082) 064885245 0.-079741 082) 0648539077 0.23277342382) 064853083 0.37727342670259 200077 31525 0.37781056281301 28.3077916999 0.75029635847721 28.6807916999 0.75029635847721 28.6807079446 0.23215129611305 20045e6844567 0.37782576232954 22.11.428762 0.-07921.6770257 34.2873959 14 0.37770918779399 28.259031 24 0.37786984332954 22.11.3154137 0.27930035497257 34.2730046577 0.2793003298786.767604 2493917 0.7502 25786786.767604 2493916 0.7502 25786786.767604 24 073 0.43141695131308 36.6337837727 0.7502753241E521 36.6337837727 0.7502753241E521 36.6339035121 0.75013054711305 20045e9035115 0.75013054711305 20045e3116053g- .-7780730041305 20045e3116054g- .-7780730041305 200 230500514 0.377704651624 3 -6. 23245180. 0.37770696772) 3830 3343282E+000 0257> 12757 34.-67310.9273.956786-871873523 28.635313839( 313909(531888384238 46.199eV)774 0545V)046727087 0.129439070 0.8u )0 04551E+01545576763 0.10814259071305 20045e3576763 0.10814259071305 20045e3356 59 0.23213639141305 20045e3356 59 0.23213639141305 20045e3340767E 0.37714674869399 28.664731876 0.27913308+01 ( 34.115e283804 0.23212348472) 5 200468005mia4 0.23212342872) 5 2004680048697 0.75013377332954 22.11.7048697 0.75013377332954 22.11.7)0 495 0.75010481627257 34.27330.9495 0.75010481627257 34.2739715 22 0.75022674337257 34.2739715 1 0.27989494337257 34.27395V476 0.37792582381301 28.30795V7522 0.75022582337257 34.273930.774 0.10.70654130257 34.2735920307 0.75077428890259 2004445920300 0.75077428890259 200444503871 0.2798947590E4 3 -6.657902859 0.37749475682) 064880600 0.3772734961E00 200878407717 0.23277340532954 22.11.4407717 0.23277340532954 22.11.6684764 0.10.74340691308 36.6736902990 0.23272577531309 28.664388694 0.37748075470257 34.267366505 0.37786989770257 34.287345 658 0.7507 983997257 34.2730V4816 0.4318 982890259 2004443110.18 0.37797524631309 28.6641777306 0.23210885382) 064238531 0.43141695082) 0642385317 0.43141695082) 0641795987 0.37786488+01 ( 34.49.1795987 0.37786488+01 ( 34.49.8495747 - .-778070328E00 200878495741 - .-778070328E00 200872031541g- .-7780735050257 34.2572031537g- .-7780735050257 34.-1.1870607 0.3778-56098786.7676 232177617 0.3778-56920E4 3 3830 3343282E+000 0257> 12857 34.-67310.92739509386-871873523 28.635313849( 313909(531888384238 46.199eV)774 0545V)046727087 0.129439070 0.8u )0 04551E+015456845 7 0.23214678341305 20045e3585667 0.75014371457721 28.3375356 59 0.23213639141305 20045e3356 59 0.23213639141305 20045e3340767E 0.37714674869399 28.664731876 0.27913308+01 ( 34.115e283804 0.23212348472) 5 200468005mia4 0.23212342872) 5 2004680048697 0.75013377332954 22.11.7048697 0.75013377332954 22.11.7)0 495 0.75010481627257 34.27330.9495 0.75010481627257 34.2739715 22 0.75022674337257 34.2739715 27 0.75077494337257 34.27395V476 0.37792582381301 28.30795V7521E 0.75022582337257 34.273930.78 0.37792584130257 34.2735920031 0.23232728890259 2004445920.9 0.37727428890259 2004445038800 0.7507742590E4 3 -6.6579028687 0.75077425347505 2000778806009 0.7502934961E00 2008784077 4 0.37779340532954 22.11.44077 4 0.37779340532954 22.11.6684764 0.10.74340691308 36.6736902990 0.23272577531309 28.6643886957 0.23240915470257 34.267366505 0.37786989770257 34.287345 658 0.7507 983997257 34.2730V4816 0.4318 982890259 2004443110.17 0.75030784631309 28.6641777307 0.75010785382) 0642385315 0.75025955082) 0642385314 0.75025955082) 0641795987 0.37786488+01 ( 34.49.1795987 0.37786488+01 ( 34.49.8495672 - .-778070328E00 200878495665 - .-778070328E00 200872031676g- .-7780735050257 34.2572031671g- .-7780735050257 34.-1.1870606 0.2321056098786.7676 232177616 0.2321056920E4 3 36.-225960597 0.-7724596360257 34.-686V3.613 0.2320-771682872 20.053e-40579 0.esesd78on92Porin: 468 == CBrilliorunZont Vectmoesd7 18230orin: 468 == CBrilliorunZont Vectmoesd7 18231orin: 468 == CBrilliorunZont Vectmoesd7 18232ratc! 0 pseudopotmeninalis not77 1192Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Wa62981 0Orthogionamiactio /pef-14 ( /peforre978270E4 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W989133g- Orthogionamiactio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W9076 5g- Orthogionamiactio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W948268 0Orthogionamiactio /pef-14 ( /peforre978270E4 - er 2) bfore)= 83-14 ( 3343282E+000 0257> 0 o+Tr 8940 itera = 3830 3343282E+000 0257> 12957 34.-67310.92748062286-871873523 28.635313859( 313909(531888384238 46.199eV)774 0545V)046727087 0.129439070 0.8u )0 04551E+0154563511 0.279144.4711619 2006573580067 0.23214272907505 20047.646185 0.23212840050257 34.6177361852 0.27913840050257 34.6177357905 0)0 5659530257 34.6177304414 0.232125.4790259 2004447294507 0.23213302272) 5 200468005426 0.27913411312) 5 200468005426 0.27913411312) 5 2004680053037 0.75012341631308 36.6337064067 0.23210823551308 36.6337064067 0.23210823551308 36.6337003557 0.75010393481301 28.3689008366 0.2321024230E4 3 -6.6579939057 0.75077240631308 36.0979939050 0.75077240631308 36.097983514 0.3779264261E00 20087885245 0.27989270082) 064885245 0.27989270082) 0648539077 0.23277342382) 064853083 0.37727342670259 200077 31525 0.37781056281301 28.307791699 0.37749635847721 28.6807916996 0.37749635847721 28.6807079444 0.37784349611305 20045e6844566 0.23215036232954 22.11.428762 0.-07921.6770257 34.2873959 14 0.37770918779399 28.259031 240 0.37789984332954 22.11.3154135 0.75025035497257 34.2730046577 0.2793003298786.767604 249391 0.4314169786786.767604 2493917 0.7502 25786786.767604 24 0734 0.75025955131308 36.633783772 0.3772602241E521 36.6337837721 0.3772602241E521 36.6339035111 0.75013054711305 20045e9035063 0.75013054711305 20045e3116130 0.-7780730041305 20045e3116023g- .-7780730041305 200 230500517 0.-07464651624 3 -6. 23245180. 0.37770696772) 3830 3343282E+000 0257> 13057 34.-67310.92756615486-871873523 28.63 0.es:1 313909(531888384238 46.199eV)774 0545V)046727087 0.129439070 0.8u )0 04551E+015456 067 0.750145.5181301 28.3071454799 0.75013975+01 ( 34.49.7371637 0.75013983232954 22.11.7371637 0.75013983232954 22.11.7369143 0.10813842381301 28.3071325517 0.23213370657721 28.3375201214 0.23212348960257 34.2877201214 0.23212348960257 34.28772 70 4 0.23212347050257 34.25772 1167 0.75012345+01 ( 34.115e.9335 0.37710867501 ( 34.115e.9335 0.37710867501 ( 34.115e.3994 0.3771049531786.767604 0249037 0.75010574347505 20065.0245 6 0.27910524897505 20065.0245 6 0.27910524897505 20065.02143.0 0.75010396779399 28.2598279563 0.43181055190259 2004448279563 0.43181055190259 20044480231. 0.4317763968E00 200878061647 0.75077319261309 28.6647900433 0.75077314347505 20065.74531 7 0.23277081877505 20065.74531 7 0.23277081877505 20065.7055537 0.75025125211309 28.2736 17 26 0.23215035501 ( 34.1154618475 0.134732.5347505 20007743 6297 0.750251.7260259 2000873831197 0.-77611.3711305 20045e2967867 0.2793003030E4 3 -6.65727451 0 0.37789824711305 20045e2353117 0.75027491432954 22.11.2353112 0.75027491432954 22.11.5973025 0.37726023657721 28.3375973025 0.37726023657721 28.3375954868 0.37726093890259 2004449316102 0.75013055869399 28.6649316300 0.75013055869399 28.7926900622 0Ortho-87 69E4 3 -6.-1.6900785 0Ortho-87 69E4 3 -6.-1.0305967 0.3778-3101004 3 -6.-1.2629467 0.2321-641072) 3830 3343282E+000 0257> 13157 34.-67310.92765168786-871873523 28.63697.es:1 313909(531888384238 46.199eV)774 0545V)090818859 0.129439070 0.8u )0 04551E+01545617 27 0.750144.9260259 2000875617 27 0.750144.9260259 200087538 092 0.27913845869399 28.664738 092 0.27913845869399 28.6647376417 0.75013757417505 20049.3639064 0.23212654381301 28.3689335357 0.75013703570258 36.6734314970107260343462657505 20068.1514970107260343462657505 20068.105975 0.2321234098786.767604 0301 0.3771263971786.767604 0301 0.3771263971786.767604 0287669 0.37710866790259 20044471166 0.27910865790259 20044471166 0.27910865790259 200444711515 0.27910865257721 28.3375143037 0.75010390250257 34.6172943.0 0.37749630850257 34.6172943.2 0.43177630850257 34.6172686647 0.23277089232954 22.0242619 2 0.37797317347505 200077777059 0.377791.1572) 044903527 0.-0792987760257 34.287638eV)0 0.23215120580257 34.287638eV)0 0.23215120580257 34.2876823534 0.2321503530E4 3 -6.6574 31594 0.10.7432360E4 3 -6.6574.2 175 0.134732.5791308 36.657497213 0.37748173050257 34.2572889597 0.75010783481301 28.3682738311 0.75027494760257 34.2871738350 0.75027494760257 34.2871546466 0.7502 259270654 22.28.5593.95 0.37726029347505 2000775593.95 0.37726029347505 20007761.6845 0.37726349260259 20008799 0738 0.7501305541E521 36.63399 0737 0.7501305541E521 36. 010616.37 0.-7787922772954 22. 010616.38 0.-7787922772954 22. 016592157 0.-778770786E251 28.-1.2771857 0.3778064549E4 3 -830 3343282E+000 0257> 13257 34.-67310.92773771686-871873523 28.635313889( 313909(531888384238 46.199eV)774 0545V)08313839( 0.129439070 0.8u )0 04551E+01545750943 0.75014396432954 22.11.7660037 0.23214679332954 22.11.7491807 0)0 5573701 ( 34.115e382551 0.75013646201 ( 34.115e382551 0.75013646201 ( 34.115e382551 0.75013646201 ( 34.115e343084 0.23212650770259 200077e343084 0.23212650770259 200077e343084 0.23212650770505 20068.104 567 0.75013377777257 34.2733117597107260343094127257 34.2733117594107260343094127257 34.2733117594107260343094127257 34.273311135 0.37713871427257 34.273311156 0.37713871427257 34.2733111562 0.23213871427257 34.27330.978 0.27910481507721 28.64691508 4 0.37779083727257 34.6072341877 0.23272489470257 34.2672341870 0.23215129470257 34.2672341870 0.23215129470257 34.2672336677 0.23272488+01 ( 34.49.7308114 0.23272488+01 ( 34.49.6865967 0.37782576497257 34.2736865966 0.37782576497257 34.2736865966 0.37782576497257 34.27345869 5 0.37775321947505 20007745869 4 0.37775321947505 2000774500427 0.23240082760257 34.2871750317 0.75027494531309 28.6641750317 0.75027494531309 28.6641750313 0.75027494531309 28.6641438.2 0.37797670261309 28.6641438.19 0.37797670261309 28.6641438.14 0.37797670261309 28.6648972821 0.75013054427257 34.2738972764 0.75013054427257 34.2738972764 0.75013054427257 34.-545650172 0.-7787924497257 34.-545650172 0.-7787924497257 34.-545650176 0.-7787924497257 34.-54285756. 0.3777064730E4 3 36.-225960597 0.-7724596360257 34.-686V3.613 0.2320-771682872 20.053e-40579 0.esesd78on93mratc! 0 pseudopotmeninalis not77 118234ratc! 0 pseudopotmeninalis not77 11823Porin: 468 == CBrilliorunZont Vectmoesd7 18736ratc! 0 pseudopotmeninalis not77 1192Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Wa87629 0Orthogionami8ctio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Wa9375 - Orthogionami8ctio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W202604 0Orthogionami8ctio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W202489 0Orthogionami8ctio /pef-14 ( /peforre978270E4 - error( bfore)= 83-14 ( 000E+02) Warnsi:thogionamiactio /pefo1n)= -14 ( 000E+02) Warnsi:thogionamiactio /pefo1n)= -830 3343282E+000 0257> 13357 34.-67310.95259075 86-871873523 28.63 .129435313809(531888384238 46.199eV)774 0545V)0 .12943907270879070 0.8u )0 04551E+01545714708 0.37714636270259 2000876446329 0.75013973381301 28.3071384623 0.10813849390259 2004447378762 0.27913845111619 2006573360520107260343634511619 2006573392165 0)0 5652 01 ( 34.115e34411 0.37714675470257 34.2673061497 0.23213632190259 200444738366 0.27913676411305 20045e5343.31 0.23212750572) 0448694937 0.75013056720655 2004447694551 0.75013636257721 28.337510 77107260342782381301 28.3071V38767 0.23210869790259 200444728763 0.27910866760257 34.2877287617 0.75010866370251 28.4739)0 0.2791048160E257 34.01.86V461 0.3778053928786.767604 766591 0.4318108298786.767604 7673877 0.43181081232954 22.0242475147 0.43181083182) 0648406.17 0.23234183211309 28.273716233 0.-0792989911309 28.1978653907 0.75025129632954 22. 876380596 0.23215129370251 28.47367.7677 0.23222573791308 36.6574 77747 0.75025321347505 2000774503920 0.2321567E700257 34.1942497247 0.-7761080890259 2004442a47707 0.7501078473E721 28.673650.667 0.23229822612954 22. 878009037 0.7502749379E521 28.09.2516927 0.7502 258631308 36.65720 14 0.37797670560257 34.28717Lag35 0.37726023691308 36.6245446837 0.27930396 30257 34.2735979750 0.7501305541E521 36.6334317921 0.75013171930257 34.2733865985 0.7501317469E4 3 -6.-1.30 635 0.-7787926257721 28. 115759754 0.-7787703612954 22.-1.280g50 0.2798-6462424 3 -830 3343282E+000 0257> 13457 34.-67310.95268372186-871873523 28.63 313909(5313809(531888384238 46.199eV)774 0545V)0 0.12943907270879070 0.8u )0 04551E+01545617 27 0.750144.9260259 200087546503 0)0 5570869399 28.664738 092 0.27913845869399 28.664738 096 0.27913845869399 28.6647376417 0.75013757417505 20049.3639064 0.23212654381301 28.3689335357 0.75013703570258 36.6734314971 0.75013462657505 20068.1514971 0.75013462657505 20068.105975 0.2321234098786.767604 0301 0.3771263971786.767604 0301 0.3771263971786.767604 0287663 0.10810866790259 2004447116679 0.75010865790259 2004447116679 0.75010865790259 200444711535 0.27910865257721 28.3375143037 0.75010390250257 34.6172943.07 0.23234630850257 34.6172943.2 0.43177630850257 34.6172686647 0.75077089232954 22.0242619897 0.23234187347505 2000777770317 0.23277081572) 044903527 0.37794347760257 34.287638eV) 0.37794340580257 34.287638eV)7 0.23272480580257 34.2876823530 0.2327257530E4 3 -6.6574 31577 0.2327232360E4 3 -6.6574.2 177 0.750252.5791308 36.657497213 0.37748173050257 34.2572889597 0.75010783481301 28.3682738311 0.75027494760257 34.2871738345 0.37726494760257 34.287154646 0.43141699270654 22.28.5593.98 0.37726099347505 2000775593.93 0.37726029347505 20007761.6847 0.27930396260259 20008799 0764 0.7501305541E521 36.63399 0744 0.7501305541E521 36. 010616.33 0.-7787922772954 22. 010616.34 0.-7787922772954 22. 016592153 0.-778770786E251 28.-1.2771877 0.2324064549E4 3 -830 3343282E+000 0257> 13557 34.-67310.95270754186-871873523 28.635313809(5313809(531888384238 46.199eV)774 0545V)090727087907270879070 0.8u )0 04551E+015456316 0)0 44.4370251 28.4739805484 0.2321427E+01 ( 34.115e437084 0.23212840957721 28.3375300967 0.75013983067721 28.3375300967 0.75013983067721 28.3375330009 0.7501370139E521 28.09.1320944 0.232125.9432954 22.11.7320943 0.232125.9432954 22.11.7959671 0.75013478650257 34.257726134 0.23212346720655 200444703.31 0.27910869187721 28.6463116514 0.23210865687721 28.6463116514 0.23210865687721 28.6463159667107260342781820655 20044470550771072603428 0655 20044470550771072603428 0655 20044470291481072603428 0572) 0448242507 0.750122 bf20655 200444793929 0.4317763539E521 28.09.7939296 0.4317763539E521 28.09.7807643 0.75077313370251 28.473777375 0.43181089677505 20065.74455 4 0.3777908398786.767604 7049897 0.2323248054786.767604 7049895 0.2323248054786.767604 704489 0.37794340790259 2004444802131 0.23272320182) 0374468117 0.750252.1560259 2000873823886 0.75025084332954 22.11.2889 70 0.37726498631309 28.6641823607 0.2322982239E521 28.09.1823592 0.2322982239E521 28.09.1387.14 0.7502595379E521 28.09.2387.5 0.3778595379E521 28.09.59311721 0.37726022551308 36.633750 26 0.431413492 1308 36.633750 262 0.431413492 1308 36.6339073799 0.-7780704657721 28. 116773868 0.2328-8716604 3 -6.-1.5 31999 0.-7787705+01 ( 34.-1.5 32019 0.-7787705+01 ( 34.-1.1346466 0.750206431424 3 -830 3343282E+000 0257> 13657 34.-67310.95285038086-871873523 28.635313819(5313809(531888384238 46.199eV)774 0545V)090727087907270879070 0.8u )0 04551E+01545500850107260344143861308 36.6337501966 0.23212845502954 22.11.7398717 0)0 5570657505 20068.156726 0.23212842067721 28.337531 247 0.23213372067721 28.3375323247 0.23213370481301 28.36892 6467 0.75013540691308 36.67392 6368 0.75013540617505 20049.395955 0.23212347127257 34.2733238531 0.23212349090259 2004447115180107260342784731308 36.6337082604 07260342784597505 20065.0249547 0.75010575690259 200444713792 0.37710495470259 2000877025963 0.10810796260259 200087061540 0.27910486312) 5 2004680001 80107260342824711305 20045e4816 1 0.43181396560257 34.2873692619 0.750122 9131308 36.633822975 0.750122 330E4 3 -6.6578085264 0.750122 4882) 0648050377 0.75077319532954 22.11.743515 0.37780532350257 22.11.74341 0 0.37789083727257 34.6072248087 0.2323248703786.767604 7067732 0.75025129301 ( 34.1154669447 0.23235677691308 36.6734976154 0.37748173631309 28.6643419817 0.75027904532954 22.11.2982047 0.75027871169399 28.11.2921149 0.23229829590259 2004442a49792 0.23229824497257 34.2732609612 0.75027491060257 34.2871781938 0.37726099570258 36.6734 17337 0.37786489432954 22.11.7777637 0.75026488190259 200444730559 0.43141345050257 34.2578540 05 0.75013053231308 36.6572055062 0.2328 5304624 3 -6. 234671762 0.-778770271E521 36. 010629112 0.7502-2480004 3 -6.-1.2544466 0.75020699217505 36.-225960597 0.-7724596360257 34.-686V3.613 0.2320-771682872 20.053e-40579 0.esesd78on93 78rillou i7118238 78rillou i711823Porin: 468 == CBrilliorunZont Vectmoesd7 18240ratc! 0 pseudopotmeninalis not77 1192Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Wa0092 1 0Orthogionamiactio /pef-14 ( /peforre10053724 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Wa09444 - Orthogionamiactio /pef-14 ( /peforre97813904 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W99946 - Orthogionamiactio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W 8221 0Orthogionamiactio /pef-14 ( /peforre10053724 - er 2) bfore)= 83orred, 3343282E+000 0257> 0 o+Tr 8940 itera = -830 3343282E+000 0257> 13757 34.-67310.95293891186-871873523 28.635313829(5313809(531888384238 46.199eV)774 0545V)050727087907270879070 0.8u )0 04551E+01545567957 0.750142.6681301 28.307143693 0)0 5991060257 34.2871389397 0.75013988481301 28.3689366797 0.75013981930257 34.6177342559 0.23213635131308 36.6337316723 0.232125.7172) 5 2004687294168 0.75013542172) 5 2004687263368 0.750134 3381301 28.3689242608 0.37712348532954 22.11.7008951 0.23212248347505 20065.027276710726034278139E521 28.09.1062163 0.108108e9032) 5 20046800039a8107260342823090259 20044471061 7 0.23210242232954 22.11.990 232 0.750296595 1308 36.633972205 0.37787494551308 36.6339622947 0.7507749054786.767604 938822 0.75012550770505 20068.891645 0.3772742261E00 200878601637 0.75021394332954 22.11.852159 0.37779380580257 34.287845 924 0.750122 9561309 28.664793871 0.43177636032) 5 2004687633654 0.3774418779E521 28.09.735309 0.37780534882) 0647120852 0.75025123590259 2004444679522 0.7502817979E521 28.09.3860474 0.37770915332954 22.11.325 937 0.27930038691308 36.6735184307 0.75070784770505 20068.2949762 0.43141570281301 28.3072860191 0.75027497497257 34.2732677960 0.75027492612954 22. 8780500 - er 2)6023417505 20049.20742821 0.37726026470259 2000877760347 0.7502648798786.767604 0336907 0.232293.0211305 20045e7803848 0.75013051301 ( 34.1156794071g- .2328 531869399 28.792614V)07 0.-77879285624 3 -6. 23143672 0.2798-348347505 200-9.238666 0.43140693872) 3830 3343282E+000 0257> 13857 34.-67310.93705474186-871873523 28.635313839(5313809(531888384238 46.199eV)774 0545V)046727087907270879070 0.8u )0 04551E+0154553852i 0.23214388+01 ( 34.115e485200107260344004532954 22.11.7376737 0.75013757631308 36.6337369585 0.75013752411305 20045e5329307 0.23213633770257 34.287731676 0.27913672 01 ( 34.115e259206 0.27913671187721 28.6463270491 0.2321275579E521 28.09.5231.69 0.23213290250257 34.6171.94950 0.23213295172) 5 2004687049104 07260342850747505 20065.0225607 0.23210249481301 28.368900608010726034282373E721 28.673976693 0.37727675481301 28.3079561.98 0.37727670130257 34.2735545367 0.23222582631309 28.6649261807 0.75012542a41309 28.6649220534 0.2321254098786.767604 90 777 0.27989276890259 2004445028666 0.27989275560259 20008786.3747 0.232774.5230259 2000878639a1 0.27989470417505 20049.8425 97 0.23222249227505 20049.8159475 0.13472241779399 28.2597062034 0.23272482657505 20068.71 7787 0.23232485301 ( 34.115403094 0.37748079411305 20045e361494 0.37786988570258 36.673355226 0.431419.6691308 36.6735035245 0.3772603860E4 3 -6.6572768852 0.75020785372) 0372759077 0.2327078588786.767604 2681339 0.75027492930257 34.2732455519 0.75017670+01 ( 34.115e964679 0.75027543410258 36.6734 4V)89 0.75027549260259 2000879474459 0.75013055481301 28.307809 180 0.75013051930257 34.6179051795 0Ortho4 269399 28.792 1864 0.-7787926+01 ( 34.-1.17.867 0.43140438601 ( 34.-1.109414 0.3778-5.6682) 3830 3343282E+000 0257> 13957 34.-67310.9371.997986-871873523 28.635313849(5313809(531888384238 46.199eV)774 0545V)046727087907270879070 0.8u )0 04551E+0154554461 0.279142.0301 ( 34.115553852i 0.23214388+01 ( 34.115e376737 0.75013757631308 36.6337369585 0.75013752411305 20045e5329307 0.23213633770257 34.287731676 0.27913672 01 ( 34.115e259206 0.27913671187721 28.6463270491 0.2321275579E521 28.09.5231.69 0.23213290250257 34.6171.94950 0.23213295181301 28.3071V49104 07260342850747505 20065.0225607 0.23210249481301 28.368900608010726034282373E721 28.6739766937 0.75012675481301 28.3079561.97 0.75012670130257 34.273554538 0.37792582631309 28.6649261802 0.75022582a41309 28.664922053 0.3779258098786.767604 90 7745 0.37729276890259 2004445028657 0.37789275560259 20008786.3745 0.37729275230259 2000878639a13E 0.27989470417505 20049.8425 9 0.750122 9227505 20049.8159477 0.750122 1779399 28.2597062034 0.23272482657505 20068.71 7727 0.23240485301 ( 34.1154030947 0.23232079411305 20045e3614949 0.75017988570258 36.6733552267E 0.431419.6691308 36.6735035249 0.7502703860E4 3 -6.6572768875 0.37726495372) 0372759077 0.2327078588786.767604 2681337 0.23270782930257 34.2732455526 0.7502 250+01 ( 34.115e964677E 0.37796023410258 36.6734 4V)88 0.37726099260259 2000879474460 0.75013055481301 28.307809 160 0.75013051930257 34.6179047669 0Ortho4 269399 28.792 1894 0.-7787926+01 ( 34.-1.17.867. 0.37770438601 ( 34.-1.109414 0.431405.6682) 3830 3343282E+000 0257> 14057 34.-67310.93719550386-871873523 28.635313859(5313809(531888384238 46.199eV)774 0545V)046727087907270879070 0.8u )0 04551E+01545591707 0.23214323650257 34.2577567957 0.750142.6681301 28.307138939 0.27913988481301 28.3689366797 0.75013981930257 34.6177342560107260343635131308 36.6337316721 0.232125.7172) 5 2004687294167 0.75013542172) 5 2004687263368 0.750134 3381301 28.3689242608 0.37712348532954 22.11.7008951 0.23212248347505 20065.027276710726034278139E521 28.09.1062167 0.232108e9032) 5 20046800039a8107260342823090259 20044471061 7 0.23210242232954 22.11.990 237 0.750774995 1308 36.633972205 0.37787494551308 36.633962294 0.3779264054786.767604 9388237 0.75077550770505 20068.8916451 0.2323272261E00 200878601637 0.75021394332954 22.11.852137 0.43181390580257 34.287845 83 0.750122 9551308 36.6337938719 0.75029636032) 5 200468763365 0.377791.779E521 28.09.735309 0.43181084882) 0647120852 0.75025123590259 2004444679522 0.7502817979E521 28.09.3860474 0.37770915332954 22.11.325 937 0.75030788691308 36.6735184300 0.75030784770505 20068.2949762 0.43141570281301 28.3072860191 0.75027497497257 34.2732677962 0.75020782612954 22. 878050179 0.75027543417505 20049.2074267E 0.37796026470259 2000877760345 0.3772648798786.767604 0336919 0.750293.0211305 20045e7803803 0.75013051301 ( 34.1156794685 0.2328 531869399 28.792614V)74 0.-77879285624 3 -6. 23143672 0.2798-348347505 200-9.238666 0.3778-693872) 36.-225960597 0.-7724596360257 34.-686V3.613 0.2320-771682872 20.053e-40579 0.esesd78on941orin: 468 == CBrilliorunZont Vectmoesd7 18242orin: 468 == CBrilliorunZont Vectmoesd7 1824mratc! 0 pseudopotmeninalis not77 118244ratc! 0 pseudopotmeninalis not77 1192Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Wa07730 0Orthogionamiactio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W984302 0Orthogionamiactio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W958691 0Orthogionamiactio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Wa85633 0Orthogionami8ctio /pef-14 ( /peforre978270E4 - error( bfore)= 83-14 ( 000E+02) Warnsi:thogionamiactio /pefo1n)= 3830 3343282E+000 0257> 14157 34.-67310.93728a03386-871873523 28.63 0.es:15313809(531888384238 46.199eV)774 0545V)046727087907270879070 0.8u )0 04551E+01545628037 0.75014273.01 ( 34.115e500850107260344143861308 36.6337501961 0.23212845502954 22.11.7367267 0.75013982067721 28.337531 247 0.23213632067721 28.3375323248 0.23213630481301 28.36892 6467 0.75013540691308 36.67392 6367 0.75013540617505 20049.395955 0.37712867127257 34.273323853 0.27913349090259 2004447115180107260342784731308 36.6337082604 07260342784597505 20065.02495471072603428 5690259 200444713792 0.37710495470259 2000877025967 0.23210249260259 2000870615400107260342826312) 5 2004680001 80107260342824711305 20045e4816 1 0.37727349560257 34.287369261 0.37781059131308 36.6338229757 0.2322224330E4 3 -6.657808526 0.37781054882) 0648050376 0.37783209532954 22.11.743515 0.37780532350257 22.11.74341 0 0.37789083727257 34.6072248084 0.3778434703786.767604 706773 0.37794349301 ( 34.115466945 0.37785677691308 36.6734976154 0.37748173631309 28.6643419817 0.75027904532954 22.11.2982037 0.27930031169399 28.11.2921111 0.75027499590259 2004442a49791 0.75027494497257 34.2732609660 0.75027491060257 34.2871781939 0.75027549570258 36.6734 1734 0.37786489432954 22.11.7777634 0.37786488190259 2004447305597E 0.37796345050257 34.2578540V)7 0.75013053231308 36.6572055619 0.2328 5304624 3 -6. 234671757 0.-778770271E521 36. 010629114 0.377702480004 3 -6.-1.254446 0.2798-699217505 3830 3343282E+000 0257> 14257 34.-67310.93736656486-871873523 28.63697.es:15313809(531888384238 46.199eV)774 0545V)090818859907270879070 0.8u )0 04551E+015456316 0)0 44.4370251 28.4739437084 0.23212840957721 28.3375380327 0.75013986431308 36.6337300967 0.75013983067721 28.3375300967 0.75013983067721 28.3375330009 0.7501370139E521 28.09.1320943 0.232125.9432954 22.11.7320942 0.232125.9432954 22.11.7959671 0.75013478650257 34.257726134 0.23212346720655 200444703.31 0.27910869187721 28.6463116518 0.27910865687721 28.6463116514 0.23210865687721 28.646315966 0.27910861820655 20044470550771072603428 0655 20044470550771072603428 0655 20044470291481072603428 0572) 044824250 0.750122 bf20655 200444793929 0.4317763539E521 28.09.7939294 0.4317763539E521 28.09.780765 0.37787313370251 28.4737773767 0.37781089677505 20065.7445497 0.2327708398786.767604 7049907 0.2324048054786.767604 7049896 0.2324048054786.767604 7044894 0.23272480790259 2004444802137 0.23272320182) 0374468116 0.232402.1560259 2000873823887 0.-77611.4332954 22.11.2889 70 0.37726498631309 28.6641823612 0.7502749239E521 28.09.1823610 0.7502749239E521 28.09.1387.54 0.7502595379E521 28.09.2387.5 0.3778595379E521 28.09.5931169 0.75027542551308 36.633750 264 0.750253492 1308 36.633750 26 0.431413492 1308 36.6339073717 0.-7780704657721 28. 116773417 0.2328-8716604 3 -6.-1.5 32018 0.-7787705+01 ( 34.-1.5 32023 0.-7787705+01 ( 34.-1.1346466 0.750206431424 3 -830 3343282E+000 0257> 14357 34.-67310.93745 09786-871873523 28.635313889(5313809(531888384238 46.199eV)774 0545V)08313839(907270879070 0.8u )0 04551E+01545677427 0.75014596432954 22.11.7617 27 0.750144.9260259 200087538 092 0.27913845869399 28.664738 092 0.27913845869399 28.6647376417 0.75013757417505 20049.3639064 0.23212654381301 28.3689335357 0.75013703570258 36.6734314971 0.75013462657505 20068.1514970107260343462657505 20068.105975 0.2321234098786.767604 0301 0.2321203971786.767604 0301 7 0.2321203971786.767604 028766 0.37710866790259 20044471166 7 0.23210865790259 20044471166 0.27910865790259 2004447115157 0.23210865257721 28.3375143037 0.75010390250257 34.6172943.30 0.23274630850257 34.6172943.2 0.37749630850257 34.6172686647 0.23277089232954 22.0242619 2 0.37797317347505 2000777770597 0.23277081572) 0449035274 0.23272482760257 34.287638eV)7 0.23272480580257 34.287638eV)7 0.23272480580257 34.2876823530 0.2327257530E4 3 -6.6574 31557 0.2327232360E4 3 -6.6574.2 186 0.232402.5791308 36.6574972137 0.23232173050257 34.2572889596 0.23210883481301 28.3682738310 0.75027494760257 34.2871738350 0.75027494760257 34.2871546467 0.7502 259270654 22.28.5593.95 0.37726029347505 2000775593.95 0.37726029347505 20007761.6844 0.75025349260259 20008799 0730 0.7501305541E521 36.63399 0646 0.7501305541E521 36. 010616557 0.-7787922772954 22. 010616.29 0.-7787922772954 22. 016592150E 0.-778770786E251 28.-1.2771877 0.2324064549E4 3 -830 3343282E+000 0257> 14457 34.-67310.9643116 786-871873523 28.63 .129435313819(531888384238 46.199eV)774 0545V)0 .12943907270879070 0.8u )0 04551E+01545643697 0.2321443 07505 2000776171517 0.23214)0 401 ( 34.115e374937 0.75013984532954 22.11.7371660107260343983232954 22.11.7345308 0.75013706481301 28.368932381 0.27913370547505 20068.151366 0.27913462770505 20068.1082360107260343469790259 2004447271821 0.75013476481301 28.3689269905 0)0 5275560259 200087703.334 0.23210868331308 36.6337087447 0.23210865960257 34.2877066 7 0.27910860190259 200444706076 1072603428 8432954 22.11.504 34 1072603428 5281301 28.3071V4704 0.3771049439E521 28.09.1010079 0.7501049440E4 3 -6.6578059057 0.7507705339E521 28.09.8073736 0.37783209790259 200444806 26 0.37783209417505 20049.7732924 0.75012175+01 ( 34.49.7780979 0.75029633770257 34.287764437 0.3779731 27505 20065.741354 0.43181083770257 34.287709035 0.37794349472) 5 200468673462 0.-079288320E4 3 -6.6574 2746 0.431402.5381301 28.368 26276 0.37792174700257 34.194231.63 0.37792170657721 28.337291V491 0.75027499890259 200444284 390 0.75027497760257 34.2871596726 0.23210880182) 03723540 9 0.37797674067721 28.337226723 0.43141690551308 36.633729 777 0.27930574700257 34.194190 257 0.75070571+01 ( 34.1159532918 0.75013055791308 36.657542576 1 0.7501317430E4 3 -6.657409 3441 0.75013171169399 28.-1.1708345 0.2328-8704624 3 -6. 23173180 0.2798-3408004 3 -6.-1.2653869 0.75020649301 ( 36.-225960597 0.-7724596360257 34.-686V3.613 0.2320-771682872 20.053e-40579 0.esesd78on94Porin: 468 == CBrilliorunZont Vectmoesd7 18746orin: 468 == CBrilliorunZont Vectmoesd7 1874 78rillou i7118248ratc! 0 pseudopotmeninalis not77 1192Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) W201576 0Orthogionami8ctio /pef-14 ( /peforre978270E4 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W200607 0Orthogionami8ctio /pef-14 ( /peforre978270E4 - error( bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W200763 0Orthogionami8ctio /pef-14 ( /peforre978270E4 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W929237 0Orthogionamiactio /pef-14 ( /peforre978270E4 - er 2) bfore)= 83-14 ( 3343282E+000 0257> 0 o+Tr 8940 itera = 8287 -6: Lagrange Multiplier tol+Trnce too high:25343276 8748842034 -00699eV)774 +Try us -60a smaller time4328p99eV)774 +Gram-Schmidt be -60 89408error(:name: ./perm/ diamond13-14 ( 3343282E+000 0257> 0 o+Tr 8940 itera = 14 ( 3343282E+000 0257> 0 o+Tr 8940 itera = -830 3343282E+000 0257> 14557 34.-67310.96439719 86-871873523 28.63 313909(5313819(531888384238 46.199eV)774 0545V)0 0.12943907270879070 0.8u )0 04551E+015456 067 0.750145.5181301 28.3071454797 0.75013975+01 ( 34.49.7371637 0.75013983232954 22.11.7371637 0.75013983232954 22.11.7369143 0.10813842381301 28.3071325517 0.23213370657721 28.3375201214 0.23212348960257 34.2877201214 0.23212348960257 34.28772 70 0.27913417050257 34.25772 1166 0.27913415+01 ( 34.115e.9335 0.37710867501 ( 34.115e.9335 0.37710867501 ( 34.115e.39947 0.7501057531786.767604 0249037 0.75010574347505 20065.0245 6 0.27910524897505 20065.0245 17 0)0 0524897505 20065.02143.0 0.75010396779399 28.259827956 0.37781055190259 200444827956 0.37781055190259 20044480231.6 0.3778320968E00 200878061640 0.23274639261309 28.664790043 0.37787314347505 20065.74531 7 0.37781081877505 20065.74531 6 0.37781081877505 20065.7055537 0.75025125211309 28.2736 17 2 0.-0792885501 ( 34.1154618474 0.232722.5347505 20007743 629 0.-07921.7260259 2000873831197 0.232721.3711305 20045e2967865 0.3772603030E4 3 -6.65727451 0 0.37789824711305 20045e2353112 0.75027491432954 22.11.2353110 0.75027491432954 22.11.5973027E 0.37796023657721 28.3375973026E 0.37796023657721 28.3375954867E 0.37796023890259 2004449316081 0.75013055869399 28.6649316071 0.75013055869399 28.-1.6901892 0Ortho-87 69E4 3 -6.-1.6902340 0Ortho-87 69E4 3 -6.-1.0305967 0.2327-3101004 3 -6.-1.262946 0.43140641072) 3830 3343282E+000 0257> 14657 34.-67310.96448272 86-871873523 28.635313809(5313819(531888384238 46.199eV)774 0545V)090727087907270879070 0.8u )0 04551E+0154559565 0.232143 bfo1301 28.3071401966 0.23212845502954 22.11.7398717 0)0 5570657505 20068.156726 0.23212842067721 28.337531 247 0.23213372067721 28.3375323247 0.23213370481301 28.36892 6440107260343460691308 36.67392 6363107260343460617505 20049.3959523 0.10813347127257 34.2733238531 0.23212349090259 2004447115180107260342784731308 36.6337082604 07260342784597505 20065.0249547 0.75010575690259 20044471379271072603428 5470259 2000877025963 0.10810796260259 200087061540 0.27910486312) 5 2004680001 80107260342824711305 20045e4816 14 0.75012349560257 34.287369261 0.37781059131308 36.6338229757 0.2322224330E4 3 -6.6578085.97 0.75012054882) 0648050530 0.23274639532954 22.11.743515 0.37797312350257 22.11.74341 4 0.37797312327257 34.6072248087 0.2323248703786.767604 706773 0.37794349301 ( 34.115466945 0.37785677691308 36.6734976156 0.23240173631309 28.6643419817 0.75027904532954 22.11.2982045 0.37726031169399 28.11.2921111 0.75027499590259 2004442a49787 0.23270784497257 34.2732609617 0.75027491060257 34.2871781939 0.75027549570258 36.6734 17340 0.75027489432954 22.11.7777637 0.37786488190259 2004447305597 0.23270345050257 34.2578540 00 0.75013053231308 36.6572055460 0.2328 5304624 3 -6. 234671750 0.-778770271E521 36. 010629114 0.377702480004 3 -6.-1.254446 0.2798-699217505 3830 3343282E+000 0257> 14757 34.-67310.96453425986-871873523 28.635313819(5313819(531888384238 46.199eV)774 0545V)090727087907270879070 0.8u )0 04551E+01545757964 0.23214788570258 36.673358005 0.23214272981301 28.3071460461 0.23212962770505 20068.1 237 0.27913849037721 28.3375313830107260343634490259 200444729 83 0)0 55.2620259 200444729 83 0)0 55.2620259 200444728361 0.27913349190259 2004447280486 0.27913418631308 36.65700 837 0.750132.6381301 28.3689046724 07260342780281301 28.3071V507771072603428 5930257 34.6177V507771072603428 5930257 34.6177V3233 1072603428 0211305 20045e0616737 0.750104812 1308 36.6339 11327 0.75012674260259 2000879 11327 0.75012674260259 20008794V5007 0.2322755091E00 20087866238 0.3772734579E521 28.09.866238 0.3772734579E521 28.09.817575 0.37781052561309 28.66483455 4 0.377722 1432954 22.11.7342816 0.37781082067721 28.33774685. 0.43181083231308 36.65774685.4 0.43181083231308 36.65772725) 0.3779434798786.767604 46 963 0.37792236232954 22.11.3850907 0.-77611.6401 ( 34.1153311700 0.75030784182) 0373.95947 0.75030784269399 28.11.2978600 0.75030781069399 28.11.2978600 0.75030781069399 28.11.248109 0.3778 257760257 34.2871481091 0.3778 257760257 34.2871735323 0.37786487127257 34.2733596166 0.7502 443437257 34.2733596165 0.7502 443437257 34.2737507447 0.75013050437257 34.2732315997 0.2328 530572954 22. 019072323 0.-7787054782954 22. 019072324 0.-7787054782954 22. 01746 177 0.2322-635197505 3830 3343282E+000 0257> 14857 34.-67310.96461 79886-871873523 28.635313829(5313819(531888384238 46.199eV)774 0545V)050727087907270879070 0.8u )0 04551E+0154553703 0.232141885 1308 36.6337554537 0.75013975+o1301 28.3071403523 0.10813781211305 20045e0358624 0.23212659790259 2004441332519 0.2321265398786.767604 7302890107260343467417505 20049.3292644 0.232125.2020259 200444721.69 0.23212344991308 36.6739248270107260343349681301 28.307117042 0.23212703620655 20044470521481072603428 6312) 5 200468005166 0.377108 6172) 5 2004687020 17 0)0 0497720655 200444700608 0.2791048373E721 28.6739993025 0.37722981930257 34.6179766213E 0.27989675470257 34.2679476734 0.23212547930257 34.617937005 0.37797550032) 5 2004688939177 0.23272483232954 22.11.8876391 0.75022722481301 28.3688526480 0.232743.2020259 2004448337353 0.377722 6+01 ( 34.49.79a4774 0.75012177060257 34.2877718767 0.75077310617505 20049.75207.4 0.43181084432954 22.11.7003507 0.75012074260259 2000874461960 0.23215671401 ( 34.1153613337 0.37786868301 ( 34.1153338267E 0.431419.054786.767604 34 1847 0.75027876560259 2000873092697 0.75027871981301 28.3682769039 0.75027495372) 0372744787 0.75027494657721 28.33723 186 0.37797673532954 22.11.785365 0.75027540631308 36.65708159 7 0.37787489260259 2000875333067E 0.37796346490259 2004447453547 0.75013050282954 22. 017975472 0.2328-875470259 200-9.7321.29 0.-778763996E251 28.-1.73006 7 0.3778-335197505 28.-1.2 18566 0.75020690617505 36.-225960597 0.-7724596360257 34.-686V3.613 0.2320-771682872 20.053e-40579 0.esesd78on94Porin: 468 == CBrilliorunZont Vectmoesd7 18250orin: 468 == CBrilliorunZont Vectmoesd7 18251orin: 468 == CBrilliorunZont Vectmoesd7 18252ratc! 0 pseudopotmeninalis not77 1192Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) W885271 0Orthogionamiactio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Wa02457 0Orthogionamiactio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W95242 - Orthogionamiactio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Wa01709 0Orthogionamiactio /pef-14 ( /peforre10053724 - er 2) bfore)= 83orred, 3343282E+000 0257> 0 o+Tr 8940 itera = -830 3343282E+000 0257> 14957 34.-67310.9647393 186-871873523 28.635313839(5313819(531888384238 46.199eV)774 0545V)046727087907270879070 0.8u )0 04551E+0154550221 0)0 4879747505 20007761.5909 0.750139.0770257 34.2877378137 0.75013985060257 34.2871365927 0.75013751381301 28.3071372630107260343462157721 28.3375303475107260343464790259 2004447297417 0.75013543090259 2004447276723 0.10813347631308 36.6570195967 0.750132.5631308 36.6570161951 0.23212196779399 28.2597052314 0.232108 6332954 22.11.504329 0.377108 398786.767604 0026024 07260342499890259 2004449889 37 0.75077499127257 34.2739673877 0.4318163860E4 3 -6.6579589522 0.75022670970257 34.2679433650 0.232745.6790259 20044492251.6 0.37783577V30259 2004449017865 0.37729275311305 20045e4876557 0.23272481551308 36.6338699024 0.75012346a41309 28.664858704 0.75012343681301 28.307 31945 0.37781056250257 34.617289865 0.43177634211305 20045e736075 0.4318108860E257 34.01.8587837 0.75012076747505 20065.4553717 0.23270173V30259 2004443772014 0.37770912270654 22.28.334 547 0.2327 860190259 200444315783 0.7501 8 5990259 2004443054490 0.75030783930257 34.6173V3879 0.43141852411305 20045e242643 0.3778 255860257 34.287175076 0.37797588481301 28.3682122977E 0.37796027470257 34.2673953006E 0.3779602314786.767604 0085887 0.750272 9551308 36.6338748324 0.-778305381E521 36. 0129 1158 0.-7787928691308 36.-1.5241430 0.-77876342624 3 -6. 231659 76 0.75020414347505 200-673955747 0.7502-023827505 3830 3343282E+000 0257> 15057 34.-67310.96482485186-871873523 28.635313849(5313819(531888384238 46.199eV)774 0545V)046727087907270879070 0.8u )0 04551E+01545485 7 0.279140045 1308 36.63375.590 0)0 5990770257 34.287737813 0.23212845060257 34.287136592 0.23212841381301 28.3071372630107260343462157721 28.3375303477 0.75013544790259 2004447297417 0.75013543090259 2004447276721 0.75013478631308 36.6570195967 0.750132.5631308 36.6570161951 0.23212196779399 28.2597052314 0.232108 6332954 22.11.504329 0.377108 398786.767604 0026024 07260342499890259 2004449889 33E 0.27989679127257 34.273967387 0.3772767860E4 3 -6.6579589523E 0.27989670970257 34.2679433647 0.232775.6790259 20044492251. 0.37797557V30259 2004449017861 0.23232725311305 20045e4876557 0.37789271551308 36.633869902 0.37781346a41309 28.664858704 0.43181393681301 28.307 31945 0.37781056250257 34.617289865 0.37749634211305 20045e7360756 0.3778108860E257 34.01.858783 0.37780536747505 20065.4553717 0.23232173V30259 2004443772010 0.23272912270654 22.28.334 546E 0.37796860190259 2004443157840 0.75030785990259 2004443054497 0.75070783930257 34.6173V38797 0.75070782411305 20045e242643 0.43141695860257 34.2871750756E 0.37796028481301 28.368212298 0.37797587470257 34.2673953009 0.7502754314786.767604 0085887E 0.377962 9551308 36.6338748266 0.-778305381E521 36. 0129 1167 0.-7787928691308 36.-1.5241456 0.-77876342624 3 -6. 231659 76 0.75020414347505 200-673955747 0.7502-023827505 3830 3343282E+000 0257> 15157 34.-67310.96497V38986-871873523 28.635313859(5313819(531888384238 46.199eV)774 0545V)046727087907270879070 0.8u )0 04551E+0154569593 0)0 4637579399 28.259753703 0.232141885 1308 36.63373945 0.27913989770505 20068.1358624 0.23212659790259 200444133251010726034363398786.767604 7302892 0.232125.7417505 20049.3292644 0.232125.2020259 200444721.69 0.23212344991308 36.6739248267 0.75013349681301 28.307117042 0.23212703620655 20044470521481072603428 6312) 5 200468005166 0.377108 6172) 5 2004687020 17 0)0 0497720655 200444700608 0.2791048373E721 28.6739993021 0.23232981930257 34.6179766213E 0.27989675470257 34.2679476737 0.75012547930257 34.6179370056 0.37783570032) 5 2004688939177 0.37789273232954 22.11.8876391 0.75022722481301 28.3688526481 0.750223.2020259 2004448337347 0.23222246+01 ( 34.49.79a4774 0.75012177060257 34.2877718769 0.75029630617505 20049.75207. 0.37797314432954 22.11.7003507 0.23234184260259 200087446196 0.37785671401 ( 34.11536133 4 0.37776868301 ( 34.1153338217 0.2327 86054786.767604 34 1847 0.27930036560259 200087309269 0.43141851981301 28.3682769039 0.75027495372) 0372744790 0.75027494657721 28.33723 1861 0.3778 253532954 22.11.785366 0.37797580631308 36.65708159 7 0.37787489260259 200087533307 0.37797346490259 2004447453523 0.75013050282954 22. 017974799 0.2328-875470259 200-9.7321.16 0.-778763996E251 28.-1.73006 . 0.37770335197505 28.-1.2 1856 0.2798-690617505 3830 3343282E+000 0257> 15257 34.-67310.96499591986-871873523 28.63 0.es:15313819(531888384238 46.199eV)774 0545V)046727087907270879070 0.8u )0 04551E+0154558005 0.23214272981301 28.3071460461 0.75013962770505 20068.1 237 0.27913849037721 28.3375313839 0.23212654490259 2004447313830107260343634490259 200444729 835107260343462620259 200444729 83 0)0 55.2620259 200444728361 0.27913349190259 2004447280486 0.27913418631308 36.65700 83 0.279132.6381301 28.3689046724 07260342780281301 28.3071V507771072603428 5930257 34.6177V507771072603428 5930257 34.6177V3233 1072603428 0211305 20045e0616737 0.750104812 1308 36.6339 11327 0.75012674260259 2000879 11326 0.75012674260259 20008794V5007 0.2322755091E00 20087866238 0.3772734579E521 28.09.8662385 0.3772734579E521 28.09.817575 0.37781052561309 28.66483455 4 0.377722 1432954 22.11.7342817 0.37781089067721 28.33774685. 0.43181083231308 36.65774685. 0.43181083231308 36.65772725)4 0.2327248298786.767604 46 963 0.-0792236232954 22.11.3850907 0.232721.6401 ( 34.1153311707 0.75070784182) 0373.95947 0.75030784269399 28.11.2978600 0.75030781069399 28.11.2978 97 0.23220781069399 28.11.248109 0.3778 257760257 34.287148109 0.3778 257760257 34.287173532 0.37786487127257 34.2733596167 0.37787483437257 34.2733596166 0.7502 443437257 34.2737507437 0.75013050437257 34.2732315 00 0.2328 530572954 22. 019072321 0.-7787054782954 22. 019072323 0.-7787054782954 22. 01746 177 0.2322-635197505 36.-225960597 0.-7724596360257 34.-686V3.613 0.2320-771682872 20.053e-40579 0.esesd78on95mratc! 0 pseudopotmeninalis not77 118254ratc! 0 pseudopotmeninalis not77 11825Porin: 468 == CBrilliorunZont Vectmoesd7 18756ratc! 0 pseudopotmeninalis not77 1192Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Wa9946 - Orthogionamiactio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W946776 0Orthogionamiactio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W1911441 0Orthogionami8ctio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Wa99413 0Orthogionami8ctio /pef-14 ( /peforre978270E4 - error( bfore)= 83-14 ( 000E+02) Warnsi:thogionamiactio /pefo1n)= 3830 3343282E+000 0257> 15357 34.-67310.98 08344386-871873523 28.63697.es:15313819(531888384238 46.199eV)774 0545V)090818859907270879070 0.8u )0 04551E+0154559565 0.232143 bfo1301 28.3071500850107260344143861308 36.6337501961 0.23212845502954 22.11.7367267 0.75013982067721 28.337531 248 0.75013702067721 28.3375323247 0.23213370481301 28.36892 6467 0.75013540691308 36.67392 6367 0.75013540617505 20049.395955 0.23212347127257 34.273323853 0.27913349090259 2004447115180107260342784731308 36.6337082604 07260342784597505 20065.0249547 0.75010575690259 200444713792 0.37710495470259 2000877025967 0.23210249260259 200087061540 0.27910486312) 5 2004680001 80107260342824711305 20045e4816 1 0.43181396560257 34.287369261 0.37781059131308 36.6338229790 0.7502224330E4 3 -6.657808525 0.37749054882) 064805037 0.37749639532954 22.11.7435154 0.37797312350257 22.11.74341 1 0.37797312327257 34.6072248087 0.2323248703786.767604 7067732 0.75025129301 ( 34.115466945 0.37785677691308 36.6734976154 0.37748173631309 28.6643419815 0.7502 904532954 22.11.2982045 0.37726031169399 28.11.2921145 0.37726499590259 2004442a49797 0.75027494497257 34.2732609612 0.75027491060257 34.2871781937E 0.37796029570258 36.6734 17347 0.75070489432954 22.11.777764 0.37786488190259 2004447305596 0.7502 345050257 34.2578540 81 0.75013053231308 36.657205535 0.2328 5304624 3 -6. 234671748 0.-778770271E521 36. 010629114 0.377702480004 3 -6.-1.254446. 0.37770699217505 3830 3343282E+000 0257> 15457 34.-67310.98 16697486-871873523 28.635313889(5313819(531888384238 46.199eV)774 0545V)08313839(907270879070 0.8u )0 04551E+01545591467 0.232143 3090259 2004447454799 0.750139.5+01 ( 34.49.7371637 0.75013983232954 22.11.7371637 0.75013983232954 22.11.7369143 0.10813842381301 28.3071325517 0.23213630657721 28.3375201214 0.23212348960257 34.2877201214 0.23212348960257 34.28772 70 3 0.10813347050257 34.25772 1167 0.10813345+01 ( 34.115e.9335 0.37710867501 ( 34.115e.9335 0.37710867501 ( 34.115e.39930107260340575390259 2004447147274 0.232108 4347505 20065.0245 17 0)0 0524897505 20065.0245 17 0)0 0524897505 20065.02143.0 0.75010396779399 28.2598279564 0.377722 5190259 2004448279557 0.377722 5190259 2004448023139 0.7502320968E00 20087806163 0.37749639261309 28.6647900433 0.37749634347505 20065.7453194 0.37797311877505 20065.74531 8 0.37797311877505 20065.7055537 0.75025125211309 28.2736 17 2 0.-0792885501 ( 34.1154618477 0.750252.5347505 20007743 6296 0.23240177260259 2000873831194 0.377481.3711305 20045e2967865 0.3772603030E4 3 -6.6572745139 0.75027494711305 20045e2353117 0.75027491432954 22.11.2353110 0.75027491432954 22.11.5973026E 0.37796023657721 28.3375973023E 0.37796023657721 28.3375954869 0.75027543890259 2004449316137 0.75013055869399 28.6649316089 0.75013055869399 28.7926+992 9 0Ortho-87 69E4 3 -6.-1.6901104 0Ortho-87 69E4 3 -6.-1.0305966 0.750203101004 3 -6.-1.262946 0.43140641072) 3830 3343282E+000 0257> 15557 34.-67310.97802654686-871873523 28.63 .129435313829(531888384238 46.199eV)774 0545V)0 .12943507270879070 0.8u )0 04551E+0154560124 0.37714587481301 28.3071619592 0.232144.979E521 28.09.558236 0.232143 0597505 20065.035 513 0.10813847V30259 200444531 0.23212702001 ( 34.115e340879 0.75012654+01 ( 34.49.7300442 0.232125.3820259 200444728005 0.23212348869399 28.6647264003 0.10813343991308 36.673924865 0.23212396797505 20065.0263867 0)0 0529790259 2004447144967 0.232108e4332954 22.11.5019440 0.75010397457505 20065.02145.0 0.75010396481301 28.3689002 10107260342822869399 28.6647952766 0.279897 0830257 34.617976921 0.43181695841309 28.6648823691 0.23232720127257 34.2738577 20 0.232743.3427257 34.27385119 7 0.37781395470259 20008784 2797 0.23277380281301 28.3078229757 0.2322224330E4 3 -6.657827V50 0.37781053401 ( 34.115790679 0.43177635231308 36.65769 7091 0.75022889877505 20065.675070 0.-0792883470257 34.2676925726 0.23240176332954 22.11.3865387 0.23232)04660259 2000873703067 0.23271)0 070654 22.28.3550387 0.27930035730257 34.6173V3435 0.37790782560259 200087051796 0.43141690250257 34.6172489522 0.7502 250250257 34.617225 97 0.3779767054786.767604 19 9 1 0.4318057414786.767604 0738317 0.75070487190259 2004443.043 1 0.75013056650257 34.2576694946 0.75013178220257 34.2676920937 0.75013137579399 28.259711475 0.7501304314786.7676-597539253 0.3777-461820655 200 01745926 0.3778069239E521 3830 3343282E+000 0257> 15657 34.-67310.97811207786-871873523 28.63 313909(5313829(531888384238 46.199eV)774 0545V)0 0.12943507270879070 0.8u )0 04551E+015456 5114 0.232144.4211305 20045e058006 0.23214272967721 28.337536185 0.23212840560259 2000877361857 0.23212840560259 2000877357905 0)0 5499530259 200444531441 0)0 55.4790259 2004447294308 0.75013572291308 36.6739254264 0.23212341312) 5 2004680254264 0.23212341312) 5 200468025325 0.23212347V30259 2004445064054 0.232108 9551308 36.6335064054 0.232108 9551308 36.6335003537 0.75010983081301 28.3689002367 0.7501048230E4 3 -6.657993905 0.37781840747505 20065.9939051 0.37781840747505 20065.98 51 4 0.37797642611309 28.6648852334 0.2321240 070654 22.28.8852333 0.2321240 070654 22.28.8539077 0.23271395370654 22.28.8530837 0.7502139214786.767604 31526 0.43142246201 ( 34.49.7916294 0.43177635437257 34.2737916293 0.43177635437257 34.2737079447 0.75025122631309 28.66468445.7 0.75025836232954 22.11.4289674 0.37748176730257 34.6173975 7 0.23271)08779399 28.2593436244 0.37776864332954 22.11.3154634 0.377868.5 30257 34.6173V46575 0.3772603298786.767604 2493917 0.37797677877505 20065.2493915 0.37797677877505 20065.240073 0.43141695331308 36.6337837726E 0.37796020060257 34.2871837726E 0.37796020060257 34.2879035151 0.75013054711305 20045e9035084 0.75013054711305 20045e3176021 0.75013043617505 20049.3176018 0.75013043617505 200-5975 151 0.37780470160655 200 017451806 0.75020696172) 36.-225960597 0.-7724596360257 34.-686V3.613 0.2320-771682872 20.053e-40579 0.esesd78on95 78rillou i7118258 78rillou i711825Porin: 468 == CBrilliorunZont Vectmoesd7 18260ratc! 0 pseudopotmeninalis not77 1192Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) W201797 0Orthogionami8ctio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W167313 0Orthogionami8ctio /pef-14 ( /peforre978270E4 213163 er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W917202 0Orthogionamiactio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W885 71 0Orthogionamiactio /pef-14 ( /peforre978270E4 213163 er 2) bfore)= 83-14 ( 000E+02) Warnsi:thogionamiactio /pefo1n)= 3830 3343282E+000 0257> 15757 34.-67310.97819760786-871873523 28.635313809(5313829(531888384238 46.199eV)774 0545V)090727087507270879070 0.8u )0 04551E+01545591629 0.232143 3650257 34.257743693 0)0 5991060257 34.287138939 0.27913988481301 28.3689366797 0.75013981930257 34.6177342559 0.75012655131308 36.6337316721 0.75013462172) 5 2004687294168 0.75013572172) 5 2004687263368 0.750134 3381301 28.3689242650107260342348532954 22.11.7008951 0.23212248347505 20065.027276710726034278139E521 28.09.1062167 0.232108e9032) 5 20046800039a8107260342823090259 20044471061 7 0.23210242232954 22.11.990 237 0.750774995 1308 36.6339722053E 0.27989674551308 36.6339622940E 0.2798967054786.767604 9388227 0.75012540770505 20068.891644 0.3778272261E00 20087860163 0.37727344332954 22.11.85213 4 0.37772390580257 34.287845 8 1 0.377972 9551308 36.6337938714 0.43177636032) 5 2004687633657 0.3778108779E521 28.09.735309 0.37797314882) 064712085 0.-0792123590259 2004444679521 0.7502217979E521 28.09.3860457 0.23232)04332954 22.11.325 937 0.75030788691308 36.6735184307 0.75070784770505 20068.2949760 0.75030780281301 28.3072860197 0.75027497497257 34.2732677977 0.23270782612954 22. 87805017 0.75027543417505 20049.2074281 0.75026026470259 2000877760347 0.3778648798786.767604 0336906 0.7502 340211305 20045e7803777 0.75013051301 ( 34.115679423 0.2328 531869399 28.792614V)27 0.750179285624 3 -6. 231436723 0.3777-348347505 200-9.238666 0.3778-693872) 3830 3343282E+000 0257> 15857 34.-67310.9782 313 86-871873523 28.635313819(5313829(531888384238 46.199eV)774 0545V)090727087507270879070 0.8u )0 04551E+01545537039 0.232141885 1308 36.6337503521 0.75013781211305 20045e03945 0.27913989770505 20068.1358624 0.23212659790259 2004441332519 0.2321265398786.767604 7302890107260343467417505 20049.3292644 0.232125.2020259 200444721.69 0.23212344991308 36.6739248270107260343349681301 28.307117042 0.23212703620655 20044470521481072603428 6312) 5 2004680051664 0.232108 6172) 5 2004687020 17 0)0 0497720655 200444700608 0.2791048373E721 28.6739993039 0.75023981930257 34.6179766213E 0.27989675470257 34.2679476726 0.37783577930257 34.6179370054 0.23212540032) 5 2004688939180 0.23274273232954 22.11.8876397 0.37789272481301 28.368852646 0.43181392020259 200444833736 0.43181246+01 ( 34.49.79a4776 0.37783207060257 34.287771876 0.43177630617505 20049.75207. 0.43181084432954 22.11.7003508 0.37797314260259 200087446196 0.37785671401 ( 34.1153613337 0.37786868301 ( 34.1153338267E 0.431419.054786.767604 34 1845 0.37726036560259 2000873092687 0.23220781981301 28.3682769039 0.75027495372) 0372744787 0.75027494657721 28.33723 1867 0.37797673532954 22.11.7853659 0.75027540631308 36.65708159 6 0.7502 449260259 2000875333067E 0.37796346490259 20044474535)7 0.75013050282954 22. 017974781 0.2328-875470259 200-9.7321.16 0.-778763996E251 28.-1.73006 6 0.75020315197505 28.-1.2 1856. 0.37770690617505 3830 3343282E+000 0257> 15957 34.-67310.97836866986-871873523 28.635313829(5313829(531888384238 46.199eV)774 0545V)050727087507270879070 0.8u )0 04551E+0154549412 0.23214036560259 20008761.6743 0.23212480760259 2000875376760107260343985260259 2000875336056 0.23212653551308 36.6335336056 0.23212653551308 36.6335292252 0.232125.1960257 34.2877264571 0.75013474160257 34.2877264570 0.75013474160257 34.2877262990 0.75013473347505 200077605096 0.27912703472) 5 20046870522871072603428 6370259 2000877029552 0.232128 0172) 5 2004687022097 0.23210248650257 34.25770 149 0.27910485231308 36.65770 149 0.27910485231308 36.6579605216 0.75012671570258 36.6739605211 0.75012671570258 36.6739588701 0.75012670560257 34.2873703717 0.75021396841309 28.6648703712 0.75021396841309 28.6648659707 0.23227315631309 28.6648292497 0.23222245432954 22.11.8025269 0.75023200250257 34.6178022614 0.75023200210257 34.6178022611 0.75023200210257 34.6177562377 0.37781085381301 28.368 39 877 0.43182179551308 36.6333436197E 0.431419.3490259 2004443436194E 0.431419.3490259 2004443401787 0.2327 862381301 28.3073332147E 0.431419.0182) 0372550169 0.75027659370654 22.28.2550165 0.75027659370654 22.28.2679857 0.37797675190259 2004441933539 0.75027542657505 20068.1550977 0.75070482237505 20068.1550966 0.75070482237505 20068.8onam5 0.75013272919399 28.7926376739 0.-77879294624 3 -6. 231719673 0.3777-3404524 3 -6. 231719675 0.3777-3404524 3 -6. 2320 1717 0.7502-544717505 3830 3343282E+000 0257> 16057 34.-67310.97841 19986-871873523 28.635313839(5313829(531888384238 46.199eV)774 0545V)046727087507270879070 0.8u )0 04551E+0154546538 0.23212868761308 36.6337548937 0.75013974260259 2000877350019 0.75012657700257 34.1941337230107260343634430259 2004445314782 0.232125.5090259 200444725311 0.27913547250259 2004447278967 0.7501341 27505 20065.727269 0.23212346327505 20065.727617 107260343340211305 20045e0569591 0.23212198272) 5 200468705797 0.37710498172) 5 20046870307181072603428 0770505 20068.101 3441 0)0 0497112) 5 2004680007867 0.7501048420E4 3 -6.65799496 9 0.75023980770257 34.2879937916 0.279897 0430259 2004449527847 0.75022549281301 28.307967469 0.43149279677505 20065.914494 0.75012456650257 34.2578647 20 0.232743.5327505 20065.36234 1 0.37772390127257 34.2738343677 0.2322224 0655 200444 18761 0.4318124261E00 200878e.3977 0.377722 0551308 36.6338073139 0.75023209790259 2004447808581 0.75023202620655 2004444179401 0.75022173730257 34.617384275 0.431811.4381301 28.3073497677E 0.431419.5237505 20068.3496867E 0.431419.5172) 5 2004683052769 0.75020783082) 03727903 0 0.3778982091E00 20087232302 0.37797673260257 34.28717 1477 0.27930577472) 5 2004682480054 0.23216026432954 22.11.5798457 0.75070488211305 20045e0070 64 0.37776344381301 28.3077027596 0.232102.79a24 3 -6. 236294572 0.-7787637650257 34. 01791601 0.75017054297505 28.-1.5465035 0.3777-349+01 ( 34.-1.17 3739 0.7502-487997505 36.-225960597 0.-7724596360257 34.-686V3.613 0.2320-771682872 20.053e-40579 0.esesd78on961orin: 468 == CBrilliorunZont Vectmoesd7 18262orin: 468 == CBrilliorunZont Vectmoesd7 1826mratc! 0 pseudopotmeninalis not77 118264ratc! 0 pseudopotmeninalis not77 1192Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Wa43668 0Orthogionamiactio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Wa06768 0Orthogionamiactio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W95 511 0Orthogionamiactio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Wa03264 0Orthogionamiactio /pef-14 ( /peforre10053724 - er 2) bfore)= 83orred, 3343282E+000 0257> 0 o+Tr 8940 itera = orred, 3343282E+000 0257> 0 o+Tr 8940 itera = orred, 3343282E+000 0257> 0 o+Tr 8940 itera = 3830 3343282E+000 0257> 16157 34.-67310.97853973186-871873523 28.635313849(5313829(531888384238 46.199eV)774 0545V)046727087507270879070 0.8u )0 04551E+01545465387 0.75013978761308 36.6337555798 0.75013975691308 36.6739416661 0.23212845502954 22.11.7350019 0.75012657700257 34.1941304781 0.232125.5090259 2004447253114 0.232125.7250259 2004447278967 0.7501341 27505 20065.727269 0.23212346327505 20065.727617 107260343340211305 20045e0569591 0.23212198272) 5 200468705797 0.37710498172) 5 20046870307181072603428 0770505 20068.101 3441 0)0 0497112) 5 200468000786010726034282420E4 3 -6.6579949651 0.37781840770257 34.2879937916 0.279897 0430259 2004449527850 0.232745.9281301 28.307967469 0.43149279677505 20065.9144944 0.23212406650257 34.2578647 17 0.23227315327505 20065.3623474 0.37772390127257 34.2738343677 0.2322224 0655 200444 187614 0.377722 261E00 200878e.3977 0.23222240551308 36.6338073136 0.37783209790259 200444780857 0.37749632620655 200444417940 0.37785173730257 34.6173842757 0.-77611.4381301 28.3073497677 0.2327 865237505 20068.3496867E 0.431419.5172) 5 2004683052764 0.377868.3082) 03727903 0 0.3778982091E00 20087232302 0.37797673260257 34.28717 147 0.43180577472) 5 2004682480053E 0.37796026432954 22.11.5798457 0.75070488211305 20045e0070 63E 0.37796344381301 28.307702759 0.431802.79a24 3 -6. 236294589 0.-7787637650257 34. 017916036 0.75017054297505 28.-1.5465037 0.3778-339+01 ( 34.-1.17 37 1 0.3779-487997505 3830 3343282E+000 0257> 16257 34.-67310.97862526186-871873523 28.635313859(5313829(531888384238 46.199eV)774 0545V)046727087507270879070 0.8u )0 04551E+0154549412 0.23214036560259 2000876392917 0.75013989617505 20049.3376761 0.75013985260259 2000875336056 0.23212653551308 36.6335336056 0.23212653551308 36.6335292251 0.232125.1960257 34.2877264571 0.75013474160257 34.2877264571 0.75013474160257 34.2877262987 0.75013413347505 200077605096 0.27912703472) 5 20046870522871072603428 6370259 2000877029552 0.232128 0172) 5 2004687022097 0.23210248650257 34.25770 149 0.27910485231308 36.65770 149 0.27910485231308 36.6579605217 0.75012671570258 36.6739605215 0.75012671570258 36.6739588702 0.75022670960257 34.2873703712 0.75021396841309 28.6648703707 0.23227316841309 28.6648659707 0.23271395631309 28.6648292494 0.377722 5432954 22.11.8025273 0.43177630250257 34.6178022614 0.75023200210257 34.6178022610 0.75023200210257 34.6177562377 0.23234185381301 28.368 39 877 0.23232179551308 36.6333436196E 0.37796863490259 2004443436196E 0.37796863490259 2004443401787 0.37786862381301 28.3073332147 0.37786860182) 0372550169 0.75027659370654 22.28.2550168 0.75027659370654 22.28.2679854 0.75027655190259 200444193353 0.43180572657505 20068.1550968 0.75027482237505 20068.1550967 0.75027482237505 20068.8onam88 0.75013272919399 28.7926376757 0.-77879294624 3 -6. 23171967 0.2798-3404524 3 -6. 231719676 0.2798-3404524 3 -6. 2320 1716 0.2798-544717505 3830 3343282E+000 0257> 16357 34.-67310.978 79186-871873523 28.63 0.es:15313829(531888384238 46.199eV)774 0545V)046727087507270879070 0.8u )0 04551E+01545537947 0.75014188502954 22.11.7503521 0.75013781211305 20045e03945 3 0.10813849770505 20068.1358621 0.23212659790259 2004441332519 0.2321265398786.767604 7302890107260343467417505 20049.3292644 0.232125.2020259 200444721.69 0.23212344991308 36.6739248270107260343349681301 28.307117042 0.23212703620655 20044470521481072603428 6312) 5 2004680051664 0.232108 6172) 5 2004687020 17 0)0 0497720655 200444700608 0.2791048373E721 28.6739993036 0.37783981930257 34.6179766221 0.75012675470257 34.2679476734 0.23212547930257 34.6179370054 0.23212540032) 5 2004688939177 0.23272483232954 22.11.8876391 0.75022722481301 28.3688526477 0.23227312020259 2004448337350 0.75022246+01 ( 34.49.79a4774 0.75012177060257 34.2877718766 0.37783200617505 20049.75207.4 0.43181084432954 22.11.7003507 0.23234184260259 200087446196 0.37792231401 ( 34.1153613337E 0.431419.8301 ( 34.1153338262E 0.431419.054786.767604 34 184 0.7501 8 6560259 2000873092697 0.75027871981301 28.3682769037E 0.43141495372) 0372744784E 0.43141494657721 28.33723 1861 0.3778 253532954 22.11.7853663E 0.37796020631308 36.65708159 0 0.75027489260259 2000875333066 0.7502 346490259 2004447453576 0.75013050282954 22. 017974777 0.2328-875470259 200-9.7321592 0.-778763996E251 28.-1.73006 . 0.37770335197505 28.-1.2 1856 0.2798-690617505 3830 3343282E+000 0257> 16457 34.-67310.978 7639986-871873523 28.63697.es:15313829(531888384238 46.199eV)774 0545V)090818859507270879070 0.8u )0 04551E+01545591629 0.232143 3650257 34.2577561.6 0.37714632097505 20065.038939 0.27913988481301 28.3689366797 0.75013981930257 34.6177342560107260343635131308 36.6337316722 0.232125.2172) 5 2004687294167 0.75013542172) 5 2004687263368 0.750134 3381301 28.368924267 0.23212398532954 22.11.7008951 0.23212248347505 20065.027276710726034278139E521 28.09.1062167 0.232108e9032) 5 20046800039a8107260342823090259 20044471061 0 0.75010392232954 22.11.990 237 0.750774995 1308 36.6339722043E 0.27989674551308 36.6339622950E 0.2798967054786.767604 9388227 0.232775.0770505 20068.891645 0.4318172261E00 200878601637 0.23271394332954 22.11.8521371 0.37772390580257 34.287845 8 0.43142249551308 36.6337938716 0.37783206032) 5 2004687633656 0.3778108779E521 28.09.7353097 0.37781084882) 064712085 0.23271123590259 200444467952 0.3778517979E521 28.09.386046 0.37785)04332954 22.11.325 937 0.75030788691308 36.673518430 0.7501 8 4770505 20068.2949760 0.75030780281301 28.3072860192 0.75027497497257 34.2732677967 0.75027492612954 22. 878050201 0.75026023417505 20049.2074281 0.75026026470259 2000877760348 0.7502748798786.767604 0336907E 0.37796340211305 20045e7803869 0.75013051301 ( 34.1156794275 0.2328 531869399 28.792614V)37 0.750179285624 3 -6. 231436723 0.3777-348347505 200-9.238666 0.3778-693872) 36.-225960597 0.-7724596360257 34.-686V3.613 0.2320-771682872 20.053e-40579 0.esesd78on96Porin: 468 == CBrilliorunZont Vectmoesd7 18766orin: 468 == CBrilliorunZont Vectmoesd7 1876 78rillou i7118268ratc! 0 pseudopotmeninalis not77 1192Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) Wa64206 0Orthogionamiactio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Wa933541 0Orthogionami8ctio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W198275 0Orthogionami8ctio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Wa92558 0Orthogionami8ctio /pef-14 ( /peforre978270E4 - error( bfore)= 83-14 ( 000E+02) Warnsi:thogionamiactio /pefo1n)= -14 ( 000E+02) Warnsi:thogionamiactio /pefo1n)= 3830 3343282E+000 0257> 16557 34.-67310.97888785386-871873523 28.635313889(5313829(531888384238 46.199eV)774 0545V)08313839(507270879070 0.8u )0 04551E+0154558006 0.23214272967721 28.337558006 0.23214272967721 28.3375361857 0.23212840560259 2000877361857 0.23212840560259 2000877357905 0)0 5499530259 200444531441 0)0 55.4790259 2004447294308 0.75013572291308 36.6739254264 0.23212341312) 5 2004680254264 0.23212341312) 5 200468025325 0.23212347V30259 2004445064054 0.232108 9551308 36.6335064054 0.232108 9551308 36.6335003537 0.75010983081301 28.3689002367 0.7501048230E4 3 -6.657993905 0.37781840747505 20065.9939051 0.37781840747505 20065.98 51 3E 0.27989672611309 28.6648852333 0.2321240 070654 22.28.8852333 0.2321240 070654 22.28.8539077 0.23271395370654 22.28.8530837 0.7502139214786.767604 31526 0.43142246201 ( 34.49.7916294 0.43177635437257 34.2737916294 0.43177635437257 34.2737079447 0.75025122631309 28.66468445.7 0.23271836232954 22.11.4289676 0.23240176730257 34.6173975 7 0.23271)08779399 28.2593436237 0.37786864332954 22.11.3154634 0.377868.5 30257 34.6173V46574 0.377868.298786.767604 2493917 0.37797677877505 20065.2493916 0.37797677877505 20065.2400734 0.75027655131308 36.633783772 0.43180570060257 34.287183772 0.43180570060257 34.2879035150E 0.75013054711305 20045e9035097E 0.75013054711305 20045e3176023 0.75013043617505 20049.3176021 0.-7783043617505 200-5975 151 0.37780470160655 200 017451806 0.75020696172) 3830 3343282E+000 0257> 16657 34.-67310for974542586-871873523 28.63 .129435313839(531888384238 46.199eV)774 0545V)0 .12943467270879070 0.8u )0 04551E+01545588117 0.23214392151308 36.6335549304 07260344271597505 20065.03453 0.27913696481301 28.3689344667 0.10813655960257 34.287734332 0.23212674760259 2000875320695107260343469381301 28.3689275747 0.10813347532954 22.11.706285 0.23212343432954 22.11.5257424 0.23212342172954 22.11.5255756E 0.23212347560259 2000877016968107260342826770257 34.2879932 63E 0.37791840260259 2000870779494 0.37772250211305 20045e9637136 0.37783672291308 36.6739588674 0.37742670927257 34.2739538637 0.232715 9551308 36.6339263253 0.37772542190259 2004449260774 0.23212542090259 200444930 097 0.23222347869399 28.6647037153 0.23212405927257 34.273883724 0.37782720747505 20065.8822920 0.23274454882) 0648763717 0.23271397127505 20065.3664361 0.37772390131308 36.633688 0.23271837131308 36.6336805575 0.37722885779399 28.25938774 7 0.37785)045 1308 36.6333530701 0.75016866657505 20068.3480871 0.7501686479E521 28.09.338626 0.4314 991091308 36.673527049 0.7501 8 9090259 20044429 1270 0.75030780560259 2000870294287 0.75027617450259 2000870273595 0.75027650231308 36.657779849 0.3778 488211305 20045e0701097 0.3778 486211305 20045e9096294E 0.75013054732954 22.11.802a067 0.75013051 30257 34.6173770307 0.750131101004 3 -6.0870 63026E 0.-77830469a24 3 -6. 23189815 0.7501-591432954 22.-1.2 1549 0.3778-690612) 3830 3343282E+000 0257> 16757 34.-67310for982675686-871873523 28.63 313909(5313839(531888384238 46.199eV)774 0545V)0 0.12943467270879070 0.8u )0 04551E+01545576773 0.23214272082) 0375576772 0.23214272067721 28.337531 56010726034363914786.767604 031 559 0.7501265914786.767604 0340777 0.10813654869399 28.6647318620107260343468820259 200444728055 0.23212348491308 36.673925ami5 0.23212342861308 36.633723862 0.27913349090259 2004447238622 0.27913349090259 2004447019490107260342827420259 2004447019490107260342827420259 2004449763722 0.75022674330259 2004449763721 0.75022674330259 2004449538763 0.37772549591308 36.6739537522 0.75022599530259 2004449340397 0.37781574181301 28.30796 0.75012458890259 20044496 0.75012458890259 2004449V38797 0.23222345977505 20065.9128674 0.750124.5347505 200077880600 0.43181399611309 28.6648457717 0.23227310532954 22.11.8457718 0.23227310532954 22.11.6984469 0.75025120691308 36.673691297 0.3779183754786.767604 3886247 0.23232)04732954 22.11.3675051 0.75016869730257 34.6173451657 0.37786863930257 34.617334816 0.4314 992890259 2004443110617 0.75030784631309 28.6642770496 0.37797725311305 20045e2385328 0.75027655011305 20045e2385326 0.75027655011305 20045e779 97 0.37797348871305 20045e779 987 0.37786348871305 20045e8495749 0.75013053127505 20065.3695727 0.75013053127505 20065.26 1548 0.75013045050257 34.25726 1534 0.75013045050257 34. 231870707 0.7502-54098786.7676-1.2177617 0.7502-549291308 3830 3343282E+000 0257> 16857 34.-67310for999248686-871873523 28.635313809(5313839(531888384238 46.199eV)774 0545V)090727087467270879070 0.8u )0 04551E+01545538527 0.75014188820259 2004447575560107260344185650257 34.2577330735107260343494650257 34.2577367585107260343492411305 20045e5329306 0.23212651731308 36.633731671 0)0 55.12 1308 36.6331296 6 0)0 55.1700257 34.1941270495 0.2321234579E521 28.09.1206769 0.75012230250257 34.6171194900 0.75012235172954 22.11.5049 80107260342885460259 2000877025607 0.23210249081301 28.368900648010726034282373E721 28.6739766937 0.23271675470258 36.673956 7 0.23271670181301 28.3079546582 0.75022599631309 28.6649287801 0.75012572741309 28.6649226 32 0.75022590990259 2004449V4774 0.75012456890259 2004449V24657 0.37789275547505 2000778863750 0.23274451890259 2004448839712 0.75021454417505 20049.8 3600 0.75032249220257 34.2678728477 0.279322 1779399 28.25972626 0.377929.7657505 20068.7177787 0.23232485327505 20065.4030948 0.750215e9679399 28.2593654942E 0.431419.8570258 36.6733532267 0.2327 866691308 36.673525824 0.7501 8 8691308 36.6732768 76 0.75021495372) 03727 9776 0.750214951004 3 -6.0870681439 0.75027492981301 28.3072531526 0.75027656820259 2004447964677E 0.37796023432954 22.11.7844087 0.23230570260259 20008794714V) 0.75013055470258 36.6738058168 0.75013271930257 34.61792470541 0OrthoV)0 232954 22.-1.1420697 0.75017923+01 ( 34.-1.178867. 0.37770348601 ( 34.-1.20941 3E 0.2798-546347505 36.-225960597 0.-7724596360257 34.-686V3.613 0.2320-771682872 20.053e-40579 0.esesd78on96Porin: 468 == CBrilliorunZont Vectmoesd7 18270orin: 468 == CBrilliorunZont Vectmoesd7 18271orin: 468 == CBrilliorunZont Vectmoesd7 18272ratc! 0 pseudopotmeninalis not77 1192Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) W200029 0Orthogionami8ctio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W7 1842 0Orthogionamiactio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W151823 0Orthogionamiactio /pef-14 ( /peforre978270E4 213163 er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W872068 0Orthogionamiactio /pef-14 ( /peforre978270E4 - er 2) bfore)= 83-14 ( 000E+02) Warnsi:thogionamiactio /pefo1n)= -8287 -6: Lagrange Multiplier tolamince too high7 184590438427267.13 00E4 1 =13 +Try us -60a smaller timeE+02p4 1 =13 +Gram-Schmidt be -60 89408error(:name: ./perm/ diamond13-14 ( 000E+02) Warnsi:thogionamiactio /pefo1n)= -8287 -6: Lagrange Multiplier tolamince too high7 154607479590091431 0084 1 =13 +Try us -60a smaller timeE+02p4 1 =13 +Gram-Schmidt be -60 89408error(:name: ./perm/ diamond13-14 ( 000E+02) Warnsi:thogionamiactio /pefo1n)= -14 ( 000E+02) Warnsi:thogionamiactio /pefo1n)= -14 ( 000E+02) Warnsi:thogionamiactio /pefo1n)= -14 ( 000E+02) Warnsi:thogionamiactio /pefo1n)= -14 ( 000E+02) Warnsi:thogionamiactio /pefo1n)= -14 ( 000E+02) Warnsi:thogionamiactio /pefo1n)= 3830 3343282E+000 0257> 16957 34.-67310for999801786-871873523 28.635313819(5313839(531888384238 46.199eV)774 0545V)090727087467270879070 0.8u )0 04551E+015456296101072603444733 1308 36.6337535909 0.750139.0731308 36.6337378637 0.75013985060257 34.2871365497 0.75013981381301 28.3071312610 0.232125.2111305 20045e5303477 0.10813544790259 2004447297417 0.75013543090259 2004447276791 0.75013477470259 2000877195964 0.23212055470259 2000877161951 0.23212196779399 28.2597052364 0.232108 6332954 22.11.504329 0.3771049398786.767604 0026020107260342829890259 200444988973 0.43147499127505 20065.9673177 0.75012678691308 36.673758952 0.37782670970257 34.2679433547 0.37781576790259 2004449225170 0.232745.7V30259 200444901782 0.43181725311305 20045e8 76560 0.23274451551308 36.63386mia20 0.232743.6741309 28.6648587045 0.377243.3681301 28.3071519400 0.75032240250257 34.6177878657 0.377811.4211305 20045e7663114 0.377819.8 01 ( 34.49.7587832 0.750221.6460259 2000874553718 0.23225173030257 34.617375907 0.23271)02211305 20045e33 855 0.4314 990390259 200444315683 0.7501 8 598786.767604 308449 0.3778 863930257 34.6173V3879 0.3778 862411305 20045e2418425 0.75027655811305 20045e2734260 0.23276023081301 28.3682122977E 0.37796027732954 22.11.1953007 0.2323057314786.767604 0085581 0.7502 249551308 36.6338748287 0.75013053819399 28.79229 1207 0.75017928060655 200 015240272 0.-778763420E4 3 -6.-1.1652877E 0.3779-434347505 200-1.195574 0.7501-54389E521 3830 3343282E+000 0257> 17057 34.-67310fo1 08354 86-871873523 28.635313829(5313839(531888384238 46.199eV)774 0545V)050727087467270879070 0.8u )0 04551E+0154546538 0.23212868761308 36.6337516661 0.23212845502954 22.11.7350020107260343637700257 34.1941337230107260343634430259 2004445314781 0.232125.5090259 200444725311 0.27913547250259 2004447278967 0.7501341 27505 20065.727269 0.23212346327505 20065.727617 107260343340211305 20045e0569591 0.23212198272) 5 200468705797 0.37710498172) 5 20046870307181072603428 0770505 20068.101 3441 0)0 0497112) 5 2004680007867 0726034282420E4 3 -6.6579949656 0.279897 0770257 34.2879937911 0.37781840730259 2004449527850 0.232745.9281301 28.30796746 8 0.37797279677505 20065.914494 0.75012456650257 34.2578647 22 0.75021395327505 20065.3623475 0.377243.0127257 34.273834367 0.3774905 0655 200444 187617 0.279322 261E00 200878e.3977 0.23222240551308 36.6338073137 0.377811.9790259 2004447808581 0.75023202620655 2004444179401 0.75022173730257 34.6173842756 0.232401.4381301 28.3073497676E 0.37796865237505 20068.3496867E 0.431419.5172) 5 2004683052767 0.75070783082) 0372790336 0.7502149591E00 200872323017 0.37797673260257 34.28717 1477E 0.37796027472) 5 200468248005 0.75027546432954 22.11.5798454 0.75027488211305 20045e0070 66 0.7502 344381301 28.3077027597E 0.377962.79a24 3 -6. 236294567 0.75017637650257 34. 017916012 0.-7787054297505 28.-1.5465035 0.3777-349+01 ( 34.-1.17 3739 0.7502-487997505 3830 3343282E+000 0257> 17157 34.-67310fo1 16907 86-871873523 28.635313839(5313839(531888384238 46.199eV)774 0545V)046727087467270879070 0.8u )0 04551E+01545440427 0.75012480967721 28.33751.6 87 0.75013480700257 34.1941315907 0.27913548481301 28.3689301940107260343467281301 28.3689301938107260343467281301 28.368927 963 0.108133472 1308 36.633127196 0.23212346127505 20065.7245886107260343349032) 5 2004680245886107260343349032) 5 2004680206360 0.75012238281301 28.3077056467 0)0 0527460259 2000877035 71 0)0 0521877505 20065.7033872 0.232128 1131308 36.6337033872 0.232128 1131308 36.63397 3153E 0.27989675681301 28.3079587715 0.75012670990259 2004449587715 0.75012670990259 200444920604 0.75012540527257 34.2738mia656 0.377814343 0655 200444 63149 0.43149367281301 28.368 631492 0.43149367281301 28.368 46 944 0.232123404524 3 -6.0878e6 96 0.43181242211305 20045e 715871 0.377972 0851305 20045e 715871 0.377972 0851305 20045e7884877E 0.377911.4591308 36.6734079677E 0.37792171060257 34.2873844847 0.750201.4620257 34.2873844843 0.750201.4620257 34.2873735451 0.75011091432954 22.11.2767617 0.23270785877505 20065.2546318 0.75027659532954 22.11.2546311 0.75027659532954 22.11.2518010 0.75027617871305 20045e7772974 0.75027488232954 22.11.7500568 0.75027480830257 34.6177500559 0.75027480830257 34.6177240347 0.7502 343470257 34.7929463654 0.-7787055470257 34.7921297501 0.7502-3.3427257 34.7921297502 0.7502-3.3427257 34.7921500541 0.3779-481700257 3830 3343282E+000 0257> 17257 34.-67310fo1 25463186-871873523 28.635313849(5313839(531888384238 46.199eV)774 0545V)046727087467270879070 0.8u )0 04551E+01545440427 0.75012480967721 28.33751.6 87 0.75013480700257 34.194131590 0)0 55.8481301 28.3689301938107260343467281301 28.3689301938107260343467281301 28.368927 94 0.232123472 1308 36.6331271976E 0.23212346650257 34.2577245886107260343349032) 5 2004680245886107260343349032) 5 2004680206360 0.75012238281301 28.3077056467 0)0 0527460259 2000877035 71 0)0 0521877505 20065.7033872 0.232128 1131308 36.6337033872 0.232128 1131308 36.63397 315 0.37782675681301 28.3079587714 0.37742670990259 2004449587713 0.37742670990259 2004449206047 0.23222540527257 34.2738mia654 0.750124.4070654 22.28.8631491 0.37772397281301 28.368 631488 0.37772397281301 28.368 46 941 0.377723904524 3 -6.0878e6 96 0.43181242211305 20045e 715874 0.377722 0851305 20045e 715871 0.377972 0851305 20045e7884877E 0.377911.4591308 36.6734079400 0.75032171060257 34.287384484 0.37785)04620257 34.287384484 0.37785)04620257 34.287373545 0.37785)01432954 22.11.2767616 0.75021495877505 20065.254632 0.37797679532954 22.11.2546318 0.75027659532954 22.11.2518097 0.37787617871305 20045e7772976 0.75070488232954 22.11.7500563E 0.75027480830257 34.6177500562E 0.75027480830257 34.6177240345 0.75027343470257 34.7929463607 0.-7787055470257 34.7921297503 0.3777-343427257 34.7921297504 0.3777-343427257 34.792150054 0.37780470700257 36.-225960597 0.-7724596360257 34.-686V3.613 0.2320-771682872 20.053e-40579 0.esesd78on97mratc! 0 pseudopotmeninalis not77 118274ratc! 0 pseudopotmeninalis not77 11827Porin: 468 == CBrilliorunZont Vectmoesd7 18776ratc! 0 pseudopotmeninalis not77 1192Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) W180587 0Orthogionamiactio /pef-14 ( /peforre10053724 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W107374 0Orthogionamiactio /pef-14 ( /peforre10053724 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W107156 0Orthogionamiactio /pef-14 ( /peforre10053724 143109 er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W106142 0Orthogionamiactio /pef-14 ( /peforre10053724 - er 2) bfore)= 83-14 ( 000E+02) Warnsi:thogionamiactio /pefo1n)= -8287 -6: Lagrange Multiplier tolamince too high7 1 1.329 3223772372amond-ddddddddd+Try us -60a smaller timeE+02p4 1 =13 +Gram-Schmidt be -60 89408error(:name: ./perm/ diamond13-14 ( 000E+02) Warnsi:thogionamiactio /pefo1n)= -14 ( 000E+02) Warnsi:thogionamiactio /pefo1n)= 3830 3343282E+000 0257> 17357 34.-67310fo1 34014186-871873523 28.635313859(5313839(531888384238 46.199eV)774 0545V)046727087467270879070 0.8u )0 04551E+01545465377 0.75013488732954 22.11.1416661 0.23212845502954 22.11.7350019 0.75012657700257 34.1941337235 0)0 5494430259 2004445314781 0.232125.5090259 200444725311 0.27913547250259 2004447278967 0.7501341 27505 20065.727269 0.23212346327505 20065.727617 107260343340211305 20045e0569591 0.23212198272) 5 200468705797 0.37710498172) 5 20046870307181072603428 0770505 20068.101 3441 0)0 0497112) 5 200468000786010726034282420E4 3 -6.657994965 0.37781840770257 34.2879937916 0.279897 0430259 2004449527850 0.232745.9281301 28.307967469 0.43149279677505 20065.914494 0.43181726650257 34.2578647 17 0.23227315327505 20065.3623474 0.37772390127257 34.273834367 0.3774905 0655 200444 187614 0.377722 261E00 200878e.3977 0.23222240551308 36.6338073136 0.37783209790259 200444780857 0.37749632620655 200444417940 0.37785173730257 34.6173842757 0.-77611.4381301 28.3073497677 0.2327 865237505 20068.3496866E 0.37796865172) 5 2004683052764 0.377868.3082) 0372790339 0.7502749591E00 200872323021 0.3778 253260257 34.28717 147 0.43180577472) 5 2004682480053E 0.37796026432954 22.11.5798457 0.75070488211305 20045e0070 62E 0.75027344381301 28.307702759 0.431802.79a24 3 -6. 236294590 0.75017637650257 34. 017916037 0.-7787054297505 28.-1.5465037 0.3778-339+01 ( 34.-1.17 37 1 0.3779-487997505 3830 3343282E+000 0257> 17457 34.-67310fo1 42567186-871873523 28.63 0.es:15313839(531888384238 46.199eV)774 0545V)046727087467270879070 0.8u )0 04551E+01545502210107260344338760259 20008761.5909 0.750139.0731308 36.6337378637 0.75013985060257 34.2871365497 0.23212841381301 28.3071312627 0.10813542111305 20045e5303477 0.10813544790259 2004447297421 0.75013463090259 2004447276791 0.75013477470259 2000877195964 0.23212055470259 2000877161951 0.23212196779399 28.2597052364 0.232108 6332954 22.11.504329 0.3771049398786.767604 00260241 0)0 0499890259 200444988973 0.37782679127505 20065.9673177 0.75012678691308 36.673758952 0.37782670970257 34.2679433547 0.232715 6790259 2004449225174 0.23212547V30259 2004449017822 0.75021455311305 20045e8 76561 0.75022721551308 36.63386mia20 0.232743.6741309 28.664858704 0.37727343681301 28.307151940 0.43142246250257 34.6177878660 0.232741.4211305 20045e7663118 0.37797318 01 ( 34.49.7587831 0.37797316460259 2000874553720 0.75032173030257 34.617375907 0.23271)02211305 20045e33 8552E 0.431419.0390259 20044431568 0 0.377898 598786.767604 3084497 0.75070783930257 34.6173V3879 0.3778 862411305 20045e2418426 0.75027655811305 20045e2734260 0.23276023081301 28.3682122977 0.23230577732954 22.11.1953007 0.2323057314786.767604 008558 0.3778 249551308 36.6338748257 0.75013053819399 28.79229 1164 0.75017928060655 200 015240239 0.-778763420E4 3 -6.-1.165287 0.7501-434347505 200-1.1955744 0.3777-54389E521 3830 3343282E+000 0257> 17557 34.-67310fo1 51020186-871873523 28.63697.es:15313839(531888384238 46.199eV)774 0545V)090818859467270879070 0.8u )0 04551E+01545538527 0.75014188820259 2004447485005107260344334532954 22.11.733073 107260343494650257 34.2577367585107260343492411305 20045e5329306 0.23212651731308 36.633731671 0.279135412 1308 36.6331296 6 0)0 55.1700257 34.1941270495 0.2321234579E521 28.09.1206770 0.75012238250257 34.6171194900 0.75012235172) 5 2004687049 84 0.232108 5460259 2000877025607 0.23210249081301 28.368900648010726034282373E721 28.6739766935 0.75012675470258 36.673956 6 0.37783670181301 28.3079546581 0.75012579631309 28.6649287801 0.75012572741309 28.6649226 33 0.37772540990259 2004449V47744 0.23212406890259 2004449V24660 0.23274455547505 2000778863747 0.37781451890259 2004448839713 0.2321240 417505 20049.8 3602 0.75021249220257 34.2678728477 0.23222241779399 28.25972626 7 0.750209.7657505 20068.717777 0.37791485327505 20065.403095 0.37785)09679399 28.259365494 0.4314 998570258 36.6733532267E 0.431419.6691308 36.6735258247 0.75030788691308 36.6732768 77E 0.43141495372) 0372759077 0.232714951004 3 -6.0870681439 0.75027492981301 28.3072531527 0.37787616820259 200444796467 0.75027543432954 22.11.7844087 0.23230570260259 2000879471435 0.75013055470258 36.6738058138 0.75013271930257 34.6179254167 0OrthoV)0 232954 22.-1.1420661 0.75017923+01 ( 34.-1.1788673 0.3777-348601 ( 34.-1.20941 0.37780546347505 3830 3343282E+000 0257> 17657 34.-67310fo1 57673986-871873523 28.635313889(5313839(531888384238 46.199eV)774 0545V)08313839(467270879070 0.8u )0 04551E+01545585667 0)0 4345492954 22.11.7576773 0.23214272082) 037531 559 0.7501265914786.767604 031 559 0.7501265914786.767604 0340777 0.10813654869399 28.6647318620107260343468820259 2004447280554 0.23212348491308 36.673925ami4 0.23212342861308 36.6337238622 0.27913349090259 2004447238622 0.27913349090259 2004447019490107260342827420259 2004447019490107260342827420259 2004449763720E 0.27989674330259 2004449763720E 0.27989674330259 2004449538657 0.37781579551308 36.6339538623 0.37781579551308 36.6339340384 0.23212544181301 28.30796 0.75012458890259 20044496 5 0.75012458890259 2004449V38777 0.23272485977505 20065.91287.4 0.431814.5311305 20045e8 06004 0.37772399611309 28.6648457724 0.23212340532954 22.11.8457721 0.23212340532954 22.11.6984469 0.75025120691308 36.673691297 0.3778583754786.767604 388625 0.23271)04732954 22.11.367504 0.4314 999730257 34.6173451657 0.37786863930257 34.6173348164E 0.431419.2890259 200444311062 0.7501 8 4432954 22.11.277049 0.7501 725311305 20045e2385325 0.75027655011305 20045e2385324 0.75027655011305 20045e779 97 0.3778 488871305 20045e779 983 0.3778 488871305 20045e3695787 0.75013053127505 20065.3695761 0.75013053127505 20065.26 1617 0.75013045050257 34.25726 155 0.75013045050257 34. 23187070 0.7501-54098786.7676-1.217761 0.7501-549291308 36.-225960597 0.-7724596360257 34.-686V3.613 0.2320-771682872 20.053e-40579 0.esesd78on97 78rillou i7118278 78rillou i711827Porin: 468 == CBrilliorunZont Vectmoesd7 18280ratc! 0 pseudopotmeninalis not77 1192Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) W175805 0Orthogionami8ctio /pef-14 ( /peforre978270E4 143109 er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Wa98325 0Orthogionami8ctio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W193137 0Orthogionami8ctio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Wa94182 0Orthogionami8ctio /pef-14 ( /peforre978270E4 - error( bfore)= 83-14 ( 000E+02) Warnsi:thogionamiactio /pefo1n)= -8287 -6: Lagrange Multiplier tolamince too high7 124612534181326197 00E4 1 =13d+Try us -60a smaller timeE+02p4 1 =13 +Gram-Schmidt be -60 89408error(:name: ./perm/ diamond13-14 ( 000E+02) Warnsi:thogionamiactio /pefo1n)= -8287 -6: Lagrange Multiplier tolamince too high7 13972374939 493607 0.04 1 =13d+Try us -60a smaller timeE+02p4 1 =13 +Gram-Schmidt be -60 89408error(:name: ./perm/ diamond13-14 ( 000E+02) Warnsi:thogionamiactio /pefo1n)= -14 ( 000E+02) Warnsi:thogionamiactio /pefo1n)= 3830 3343282E+000 0257> 17757 34.-67310fo0547630486-871873523 28.63 .129435313849(531888384238 46.199eV)774 0545V)0 .12943467270879070 0.8u )0 04551E+0154560.03 107260344375681301 28.3075549304 07260344271597505 20065.03453 0.27913696481301 28.3689344667 0.10813655960257 34.2877343321 0.23212654760259 2000875320696 0)0 55.9381301 28.3689275747 0.10813347532954 22.11.706285 0.23212343432954 22.11.5257425 0.23212342172954 22.11.5255757 0.75013417560259 2000877016960107260342826770257 34.2879932 66 0.37783980260259 200087077949 0.37782670211305 20045e9637135 0.75012672291308 36.6739588684 0.37742670927257 34.2739538637 0.23222549551308 36.6339263252 0.75022592190259 2004449260782 0.75022592090259 200444930 120 0.23274457869399 28.6647037127 0.37782485927257 34.2738837261 0.75022720747505 20065.88228 5 0.75012454882) 0648763717 0.75021397127505 20065.3664360 0.232743.0131308 36.633688 67E 0.43141837131308 36.6336805574E 0.43141835779399 28.2593877497 0.23225)045 1308 36.6333530287 0.2327 866657505 20068.3480872E 0.431419.479E521 28.09.3386262E 0.431419.1091308 36.6735270497 0.75030789090259 20044429 1267 0.75030780560259 2000870294284 0.75027657450259 2000870273596 0.75027650231308 36.6577798487 0.37786348211305 20045e0701098 0.75027486211305 20045e9096269 0.75013054732954 22.11.802a073E 0.75013051 30257 34.6173770234 0.750131101004 3 -6.0870 63032E 0.-77830469a24 3 -6. 231898159 0.7502-591432954 22.-1.2 1549 0.3778-690612) 3830 3343282E+000 0257> 17857 34.-67310fo0554183586-871873523 28.63 313909(5313849(531888384238 46.199eV)774 0545V)0 0.12943467270879070 0.8u )0 04551E+01545585667 0)0 4345492954 22.11.7576772 0.23214272082) 037531 559 0.7501265914786.767604 031 559 0.7501265914786.767604 0340777 0.10813654869399 28.6647318620107260343468820259 2004447280554 0.23212348491308 36.673925ami4 0.23212342861308 36.6337238622 0.27913349090259 2004447238622 0.27913349090259 2004447019490107260342827420259 2004447019490107260342827420259 2004449763717 0.75012674330259 2004449763705 0.75012674330259 2004449538527 0.232775.9591308 36.6739537757 0.3778157954786.767604 9340395 0.37781574181301 28.30796 114 0.431814.8890259 20044496 8 0.431814.8890259 2004449V38797 0.23222345977505 20065.9128677 0.23272485347505 200077880600 0.43181399611309 28.6648457724 0.23212340532954 22.11.8457718 0.23227310532954 22.11.6984471 0.37795120691308 36.673691297 0.3779183754786.767604 3886247 0.23232)04732954 22.11.3675051 0.75016869730257 34.617345165 0.4314 993930257 34.6173348167 0.37786862890259 200444311061 0.7501 8 4431309 28.6642770560 0.75030725311305 20045e2385326 0.75027655011305 20045e2385326 0.75027655011305 20045e779 977 0.75070488871305 20045e779 984 0.75070488871305 20045e3695816 0.75013053127505 20065.3695755 0.75013053127505 20065.26 1556 0.75013045050257 34.25726 154 0.75013045050257 34. 23187070 0.7501-54098786.7676-1.217761 0.7501-549291308 3830 3343282E+000 0257> 17957 34.-67310fo0562734386-871873523 28.635313809(5313849(531888384238 46.199eV)774 0545V)090727087467270879070 0.8u )0 04551E+0154570 65 0.23214494457505 20068.1544653 0.23214270327505 20065.7575560107260344185650257 34.2577330735107260343494650257 34.2577367585107260343492411305 20045e5316711 0.750134612 1308 36.6331296 5107260343461700257 34.1941270497 0.1081334579E521 28.09.1206769 0.75012230250257 34.6171194901 0.75012235172954 22.11.5049 84 0.232108 5460259 2000877025607 0.23210249081301 28.368900648010726034282373E721 28.6739766937 0.23271675470258 36.673956 9 0.23271670181301 28.3079546583 0.37781579631309 28.6649287802 0.75022592741309 28.6649226 34 0.23212540990259 2004449V47760 0.23274456890259 2004449V24657 0.37789275547505 200077886374 0.43181721890259 2004448839714 0.431814. 417505 20049.8 3597 0.37781249220257 34.2678728477 0.37781241779399 28.25972626 7 0.750209.7657505 20068.7177787 0.23232485327505 20065.403095 0.23271)09679399 28.2593654941 0.75016868570258 36.6733532267E 0.431419.6691308 36.6735258247 0.377868 8691308 36.6732768 76 0.75021495372) 03727 9777 0.232714951004 3 -6.0870681437E 0.43141492981301 28.3072531526 0.75027656820259 200444796467 0.75027543432954 22.11.7844087 0.23230570260259 2000879471459 0.75013055470258 36.6738058146 0.75013271930257 34.6179250227 0OrthoV)0 232954 22.-1.1420698 0.75017923+01 ( 34.-1.178867. 0.37770348601 ( 34.-1.20941 3E 0.2798-546347505 3830 3343282E+000 0257> 18057 34.-67310fo0571289686-871873523 28.635313819(5313849(531888384238 46.199eV)774 0545V)090727087467270879070 0.8u )0 04551E+01545486 7 02603443343 1308 36.6337535909 0.750139.0731308 36.6337378637 0.75013985060257 34.2871365497 0.75013981381301 28.3071312627 0.75013542111305 20045e5303477 0.10813544790259 2004447297417 0.75013543090259 2004447276791 0.75013477470259 2000877195964 0.23212055470259 2000877161951 0.23212196779399 28.2597052360107260342886332954 22.11.504329 0.3771049398786.767604 0026020107260342829890259 200444988973 0.43147499127505 20065.9673176 0.37783678691308 36.6737589523 0.37742670970257 34.2679433551 0.75012576790259 2004449225171 0.75012577V30259 200444901782 0.43181725311305 20045e8 76557 0.37789271551308 36.63386mia17 0.23227316741309 28.664858704 0.37727343681301 28.3071519397 0.23222240250257 34.6177878657 0.232221.4211305 20045e7663114 0.377819.8 01 ( 34.49.7587832 0.750221.6460259 2000874553717 0.23232173030257 34.617375905 0.75021)02211305 20045e33 8551 0.75016860390259 20044431568 0 0.377898 598786.767604 3084490 0.377898 3930257 34.6173V38793 0.377898 2411305 20045e2418425 0.75027655811305 20045e2734260 0.23276023081301 28.3682122977E 0.37796027732954 22.11.1953007 0.2323057314786.767604 008558 0.3778 249551308 36.6338748264 0.75013053819399 28.79229 1194 0.75017928060655 200 015240276 0.7501763420E4 3 -6.-1.1652877E 0.3779-434347505 200-1.195574 0.7501-54389E521 36.-225960597 0.-7724596360257 34.-686V3.613 0.2320-771682872 20.053e-40579 0.esesd78on981orin: 468 == CBrilliorunZont Vectmoesd7 18282orin: 468 == CBrilliorunZont Vectmoesd7 1828mratc! 0 pseudopotmeninalis not77 118284ratc! 0 pseudopotmeninalis not77 1192Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) W786496 0Orthogionamiactio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W817570 0Orthogionamiactio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W189779 0Orthogionamiactio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W105982 0Orthogionamiactio /pef-14 ( /peforre10053724 - er 2) bfore)= 83-14 ( 000E+02) Warnsi:thogionamiactio /pefo1n)= 3830 3343282E+000 0257> 18157 34.-67310fo0579842786-871873523 28.635313829(5313849(531888384238 46.199eV)774 0545V)050727087467270879070 0.8u )0 04551E+01545448937 0.750139.7281301 28.3689516661 0.23212845502954 22.11.7350020107260343637700257 34.1941337230107260343634430259 2004445314781 0.232125.5090259 200444725311 0.27913547250259 2004447278967 0.7501341 27505 20065.727269 0.23212346327505 20065.727617 107260343340211305 20045e0569591 0.23212198272) 5 200468705797 0.37710498172) 5 20046870307181072603428 0770505 20068.101 3441 0)0 0497112) 5 2004680007867 0726034282420E4 3 -6.6579949651 0.37781840770257 34.2879937913E 0.37791840730259 2004449527850 0.232745.9281301 28.30796746 7 0.37789279677505 20065.9144942 0.75021456650257 34.2578647 21 0.23212345327505 20065.3623478 0.23227310127257 34.273834367 0.3774905 0655 200444 187617 0.279322 261E00 200878e.3977 0.23222240551308 36.6338073137 0.377811.9790259 2004447808582 0.377811.2620655 2004444179407 0.-7761173730257 34.6173842757 0.750201.4381301 28.3073497677 0.37786865237505 20068.3496867E 0.431419.5172) 5 2004683052760 0.377898 3082) 0372790337E 0.4314149591E00 200872323021 0.3778 253260257 34.28717 1474 0.75070027472) 5 200468248005 0.75027546432954 22.11.5798454 0.75027488211305 20045e0070 67 0.7502 344381301 28.307702759 0.750272.79a24 3 -6. 236294572 0.-7787637650257 34. 017916024 0.-7787054297505 28.-1.5465035 0.3777-349+01 ( 34.-1.17 3739 0.7502-487997505 3830 3343282E+000 0257> 18257 34.-67310fo0588395786-871873523 28.635313839(5313849(531888384238 46.199eV)774 0545V)046727087467270879070 0.8u )0 04551E+01545440427 0.75012480967721 28.33751.6 87 0.75013480700257 34.194131590 0.27913548481301 28.3689301938107260343467281301 28.3689301937107260343467281301 28.368927 963 0.108133472 1308 36.633127196 0.23212346127505 20065.7245887107260343349032) 5 2004680245886107260343349032) 5 2004680206360 0.75012238281301 28.3077056467 0)0 0527460259 2000877035 71 0)0 0521877505 20065.7033872 0.232128 1131308 36.6337033872 0.232128 1131308 36.63397 315 0.37782675681301 28.3079587717 0.75012670990259 2004449587715 0.75012670990259 2004449206045 0.37781570527257 34.2738mia657 0.377814543 0655 200444 631491 0.37772397281301 28.368 631491 0.37772397281301 28.368 46 944 0.232123404524 3 -6.0878e6 967 0.279322 2211305 20045e 715870 0.75032240851305 20045e 715869 0.75032240851305 20045e788487 0.37749634591308 36.6734079677 0.23232171060257 34.287384484 0.37785)04620257 34.2873844841 0.37785)04620257 34.287373545 0.37785)01432954 22.11.2767617E 0.43141495877505 20065.2546317 0.37787619532954 22.11.2546318 0.75027659532954 22.11.2518010 0.75027617871305 20045e7772974 0.75027488232954 22.11.7500563E 0.75027480830257 34.6177500562E 0.75027480830257 34.6177240343E 0.75027343470257 34.7929463652 0.-7787055470257 34.7921297501 0.7502-3.3427257 34.7921297503 0.3777-343427257 34.7921500541 0.3779-481700257 3830 3343282E+000 0257> 18357 34.-67310fo0596148886-871873523 28.635313849(5313849(531888384238 46.199eV)774 0545V)046727087467270879070 0.8u )0 04551E+01545440405107260342480967721 28.33751.6 87 0.75013480700257 34.194131590 0)0 55.8481301 28.3689301937107260343467281301 28.3689301937107260343467281301 28.368927 964 0.232123472 1308 36.6331271963 0.10813346127505 20065.7245886107260343349032) 5 2004680245886107260343349032) 5 2004680206360 0.75012238281301 28.3077056467 0)0 0527460259 2000877035 71 0)0 0521877505 20065.7033872 0.232128 1131308 36.6337033872 0.232128 1131308 36.63397 3151 0.75022675681301 28.3079587714 0.37742670990259 2004449587714 0.37742670990259 2004449206050 0.232745.0527257 34.2738mia654 0.750124.4070654 22.28.8631491 0.37772397281301 28.368 631491 0.37772397281301 28.368 46 941 0.377723904524 3 -6.0878e6 96 0.43142242211305 20045e 715870 0.75032240851305 20045e 715870 0.75032240851305 20045e7884877E 0.377911.4591308 36.6734079677E 0.37792171060257 34.2873844843 0.750201.4620257 34.2873844843 0.750201.4620257 34.287373545 0.23271)01432954 22.11.2767617E 0.43141495877505 20065.2546317 0.37787619532954 22.11.2546318 0.75027659532954 22.11.2518011 0.3778 257871305 20045e7772976 0.75070488232954 22.11.7500562E 0.75027480830257 34.6177500561E 0.75027480830257 34.6177240342E 0.75027343470257 34.7929463629 0.-7787055470257 34.792129750 0.7501-3.3427257 34.792129750 0.7501-3.3427257 34.792150054. 0.37770341700257 3830 3343282E+000 0257> 18457 34.-67310fo3405501986-871873523 28.635313859(5313849(531888384238 46.199eV)774 0545V)046727087467270879070 0.8u )0 04551E+0154546538 0.23212868761308 36.6337548937 0.750139.7281301 28.3689350019 0.75012657700257 34.1941337230107260343634430259 2004445314781 0.232125.5090259 200444725311 0.27913547250259 2004447278967 0.7501341 27505 20065.7272697 0.10813346327505 20065.727617 107260343340211305 20045e0569591 0.23212198272) 5 2004687057970107260342888172) 5 20046870307181072603428 0770505 20068.101 347 07260342827112) 5 2004680007867 0726034282420E4 3 -6.6579949657E 0.37791840770257 34.2879937916 0.279897 0430259 2004449527850 0.232745.9281301 28.307967469 0.43149279677505 20065.914494 0.43181726650257 34.2578647 20 0.232743.5327505 20065.3623475 0.377243.0127257 34.273834367 0.3774905 0655 200444 18761 0.4318124261E00 200878e.397 0.37749050551308 36.6338073136 0.37783209790259 200444780857 0.37749632620655 2004444179401 0.75022173730257 34.617384275 0.431801.4381301 28.3073497676E 0.37796865237505 20068.3496867 0.2327 865172) 5 2004683052764 0.377868.3082) 0372790340 0.7503072591E00 200872323020 0.75027613260257 34.28717 1477E 0.37796027472) 5 200468248005 0.43180576432954 22.11.579845 0.37797348211305 20045e0070 62E 0.75027344381301 28.307702759 0.431802.79a24 3 -6. 236294590 0.75017637650257 34. 017916035 0.-7787054297505 28.-1.5465037 0.3778-339+01 ( 34.-1.17 37 1 0.3779-487997505 36.-225960597 0.-7724596360257 34.-686V3.613 0.2320-771682872 20.053e-40579 0.esesd78on98Porin: 468 == CBrilliorunZont Vectmoesd7 18786orin: 468 == CBrilliorunZont Vectmoesd7 1878 78rillou i7118288ratc! 0 pseudopotmeninalis not77 1192Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) W188422 0Orthogionamiactio /pef-14 ( /peforre10053724 143109 er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Wa48046 0Orthogionamiactio /pef-14 ( /peforre10053724 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W106108 0Orthogionamiactio /pef-14 ( /peforre10053724 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Wa93347 0Orthogionami8ctio /pef-14 ( /peforre978270E4 - er 2) bfore)= 83-14 ( 000E+02) Warnsi:thogionamiactio /pefo1n)= 3830 3343282E+000 0257> 18557 34.-67310fo3414154986-871873523 28.63 0.es:15313849(531888384238 46.199eV)774 0545V)046727087467270879070 0.8u )0 04551E+01545502210107260344338760259 2000876186 7 02603443343 1308 36.6337378637 0.75013985060257 34.2871365497 0.23212841381301 28.3071312610 0.232125.2111305 20045e5303477 0.10813544790259 2004447297418107260343463090259 2004447276791 0.75013477470259 2000877195964 0.23212055470259 2000877161951 0.23212196779399 28.2597052364 0.232108 6332954 22.11.504329 0.3771049398786.767604 00260241 0)0 0499890259 200444988973 0.37782679127505 20065.9673176 0.37783678691308 36.6737589523 0.37742670970257 34.2679433547 0.37781576790259 2004449225174 0.23212547V30259 200444901782 0.43149275311305 20045e8 76561 0.75022721551308 36.63386mia20 0.232743.6741309 28.6648587045 0.377243.3681301 28.307151940 0.43142246250257 34.6177878660 0.232741.4211305 20045e7663117 0.377819.8 01 ( 34.49.7587832 0.750221.6460259 2000874553717 0.23232173030257 34.617375901 0.37785)02211305 20045e33 8552E 0.431419.0390259 2004443156839 0.750278 598786.767604 308449 0.3778 863930257 34.6173V38793 0.377898 2411305 20045e2418427 0.37797675811305 20045e2734257 0.23230573081301 28.3682122977E 0.37796027732954 22.11.1953016 0.2798057314786.767604 008558 0.3778 249551308 36.6338748256 0.75013053819399 28.79229 1165 0.75017928060655 200 015240238 0.7501763420E4 3 -6.-1.165287. 0.37770344347505 200-1.1955744 0.3777-54389E521 3830 3343282E+000 0257> 18657 34.-67310fo3422608186-871873523 28.63697.es:15313849(531888384238 46.199eV)774 0545V)090818859467270879070 0.8u )0 04551E+01545538527 0.75014188820259 2004447575560107260344185650257 34.2577330735107260343494650257 34.2577367585107260343492411305 20045e5329306 0.23212651731308 36.6337316711 0.232125412 1308 36.6331296 6 0)0 55.1700257 34.1941270496E 0.2321234579E521 28.09.1206770 0.75012238250257 34.6171194900 0.75012235172) 5 2004687049 84 0.232108 5460259 2000877025607 0.23210249081301 28.368900648010726034282373E721 28.6739766935 0.75012675470258 36.673956 87 0.23271670181301 28.3079546581 0.75012579631309 28.6649287801 0.75012572741309 28.6649226 33 0.37772540990259 2004449V4774 0.43181726890259 2004449V24661 0.75022725547505 200077886374 0.75012451890259 2004448839720 0.2327445 417505 20049.8 3601 0.377972 9220257 34.2678728477 0.37781241779399 28.25972626 3 0.750209.7657505 20068.7177771 0.37795125327505 20065.403095 0.23271)09679399 28.2593654944E 0.431419.8570258 36.6733532267E 0.431419.6691308 36.673525824 0.7501 8 8691308 36.6732768 7 0.7501 725372) 03727 9772 0.7501 7251004 3 -6.0870681439 0.75027492981301 28.3072531527 0.37797676820259 200444796467 0.75027543432954 22.11.784409 0.3778 570260259 2000879471434 0.75013055470258 36.6738058165 0.75013271930257 34.6179255373 0OrthoV)0 232954 22.-1.1420661 0.75017923+01 ( 34.-1.1788673 0.3777-348601 ( 34.-1.20941 0.37780546347505 3830 3343282E+000 0257> 18757 34.-67310fo3437161186-871873523 28.635313889(5313849(531888384238 46.199eV)774 0545V)08313839(467270879070 0.8u )0 04551E+0154558566 0.23214345492954 22.11.7576773 0.23214272082) 037531 559 0.7501265914786.767604 031 559 0.7501265914786.767604 0340778 0.75012654869399 28.6647318620107260343468820259 2004447280554 0.23212348491308 36.673925ami5 0.23212342861308 36.6337238622 0.27913349090259 2004447238622 0.27913349090259 2004447019490107260342827420259 2004447019490107260342827420259 200444976372 0.37782674330259 2004449763721 0.37782674330259 200444953+062E 0.750275.9591308 36.673953752 0.377825.9530259 2004449340397 0.232775.4181301 28.30796 0.75012458890259 20044496 0.75012458890259 2004449V38797 0.23222345977505 20065.912867 0.43181725347505 200077880600 0.43181399611309 28.6648457717 0.23227310532954 22.11.8457717 0.23227310532954 22.11.6984469 0.75025120691308 36.673691297 0.3779183754786.767604 388624 0.75021)04732954 22.11.3675051 0.75016869730257 34.6173451657 0.2327 863930257 34.617334816 0.4314 992890259 2004443110619 0.750278 4431309 28.6642770495 0.37780725311305 20045e2385327 0.37797675011305 20045e2385327 0.37797675011305 20045e779 97 0.37797348871305 20045e779 97 0.37797348871305 20045e3695739 0.75013053127505 20065.3695734 0.75013053127505 20065.26 1542 0.75013045050257 34.25726 1539 0.75013045050257 34. 231870707 0.3778-54098786.7676-1.2177617 0.3778-549291308 3830 3343282E+000 0257> 18857 34.-67310fo4090718386-871873523 28.63 .129435313859(531888384238 46.199eV)774 0545V)0 .12943467270879070 0.8u )0 04551E+0154558 36 0.23214340597505 20065.050661 107260344879982) 037536351 0.27913747V30259 200444031 119 0.75012659 27505 20065.7340880 0.75012654882) 037530V241 0.75013463820259 2004447294431 0.23212542250259 2004447280054 0.23212348869399 28.664726400 0.23212343967721 28.337524 684 0260343349779399 28.25970638681072603428 9502954 22.11.7144971 0)0 0524390259 2004447019437 0.75012827412) 5 2004680015315 0.75012826081301 28.3689006710 0.75012822869399 28.6647952766 0.37783980831308 36.63397 9213 0.3774267554786.767604 88 3697 0.37781450127257 34.273857762 0.431493.3427257 34.273854198 0.37727342417505 20049.8 62297 0.23227310281301 28.3078229771 0.377972 3761308 36.6337210502 0.75021243420259 2004447531797 0.23222115241308 36.6736977117 0.232328 9861308 36.633675270 0.431828 3732954 22.11.4275724 0.232111 6332954 22.11.386538 0.75021)04260259 2000873707673 0.37771)0 079399 28.2593050387 0.75030785730257 34.6173V34583 0.377898 2560259 2000870572962E 0.75027638250257 34.6172437523 0.37747676250257 34.6172 35991 0.3778 25054786.767604 1989516 0.750215.4111305 20045e0738111E 0.75027487390259 2004449604275 0.75013056650257 34.2576694a20 0.75013118220257 34.2674221009 0.75013115492954 22.11.7554997 0.7501304314786.7676-545538253 0.3777-341897505 28.-1.2539261 0.7502-67699E521 36.-225960597 0.-7724596360257 34.-686V3.613 0.2320-771682872 20.053e-40579 0.esesd78on98Porin: 468 == CBrilliorunZont Vectmoesd7 18290orin: 468 == CBrilliorunZont Vectmoesd7 18291orin: 468 == CBrilliorunZont Vectmoesd7 18292ratc! 0 pseudopotmeninalis not77 1192Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) W179182 0Orthogionami8ctio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Wa94273 0Orthogionami8ctio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W185994 0Orthogionami8ctio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W900 46 0Orthogionamiactio /pef-14 ( /peforre978270E4 - error( bfore)= 83-14 ( 000E+02) Warnsi:thogionamiactio /pefo1n)= -8287 -6: Lagrange Multiplier tolamince too high7 1345983769 9898917 00799eV)774 +Try us -60a smaller timeE+02p4 1 =13 +Gram-Schmidt be -60 89408error(:name: ./perm/ diamond13-14 ( 000E+02) Warnsi:thogionamiactio /pefo1n)= -14 ( 000E+02) Warnsi:thogionamiactio /pefo1n)= 3830 3343282E+000 0257> 18957 34.-67310fo4025671486-871873523 28.63 313909(5313859(531888384238 46.199eV)774 0545V)0 0.12943467270879070 0.8u )0 04551E+0154558069 0.23214247961308 36.633759779 107260344875211305 20045e0361857 0.23212840560259 2000870361857 0.23212840560259 2000870357991 0.750136.9530259 200444531441 0)0 55.4990259 2004447254508107260343462291308 36.6731254264 0.232123413 1308 36.6337254264 0.232123413 1308 36.6337255258 0.23212341V30259 20044400641541072603428 9550259 20044400641541072603428 9550259 2004440003557 0.23212823081301 28.3689006367 0726034282270E4 3 -6.6579939921 0.37782720747505 20065.993995 0.37781840747505 20065.9835147 0.75012677611309 28.6648852434 0.750124. 079399 28.2598852433 0.750124. 079399 28.2598538978 0.23227312379399 28.2598530837 0.75021392111305 20045e8315 0 0.43142246281301 28.3077716mi4 0.23222115430259 2004447716mi4 0.23222115430259 2004447079447 0.750119.2431309 28.6646844367 0.431828 6232954 22.11.4289674 0.232111 6730257 34.6173976 7 0.37771)08779399 28.2593436240 0.750309.4090259 200444 154134 0.377868.5 30257 34.617304657 0.431808 2990259 2004442493917 0.37797677877505 20065.2493915 0.37797677877505 20065.2400733 0.37747675131308 36.6337837727E 0.37796020060257 34.2871837726E 0.37796020060257 34.2879035 9 0.75013054597505 20065.9035 83 0.75013054597505 20065.1116027 0.75013043047505 20065.1116017 0.75013043047505 200-545510572 0.3777-34110E4 3 -6.-1.2437056 0.7502-676532954 3830 3343282E+000 0257> 19057 34.-67310fo4034224186-871873523 28.635313809(5313859(531888384238 46.199eV)774 0545V)090727087467270879070 0.8u )0 04551E+01545590701 0.23214343650257 34.2577551.6 0.232141.2090259 200444538967 0.27913748481301 28.3689366797 0.27913747930259 2004445342560 0.75012655131308 36.633731052 0.27913547172) 5 2004687254169 0.75012592172) 5 200468726336 0.23212343760259 2000876242678 0.75012308790259 2004447208951 0.232122.8981301 28.3689072760107260342480920259 2004447062171 0)0 0529032) 5 2004680003972 0.23212823202954 22.11.7100747 0.23210242269399 28.6647904231 0.37782679527257 34.2739722076 0.37783674551308 36.6339622237 0.2327167154786.767604 9388 3 0.377825.5 01 ( 34.49.8916457 0.3778145261E00 200878601138 0.23227314090259 2004448521372 0.750143.0881301 28.368 435839 0.75022249551308 36.6337938717 0.750121 6032) 5 2004687633656 0.75022)09020259 2004447353092 0.750221.4882) 06471 873 0.750209.3502954 22.11.1.69514 0.232111 979E521 28.09.3860471 0.377950.5090259 2004443 3592 0.431808 8090259 200444 10410 0.3778 864 01 ( 34.49.254970 0.7501 8 0281301 28.3072860125 0.37780727 30257 34.6172677961E 0.75027757871305 20045e2551053E 0.37796028417505 20049.207428 0.3778 576470259 200087776034 0.7501 487902954 22.11.7736716 0.27980340211305 20045e7 33766 0.75013271327505 20065.6794138 0275013041832954 22.-1.3544071 0.7501792850E4 3 -6.-1.1452514 0.2321-3.8981301 28.-1.2346603 0.3777-6.3832954 3830 3343282E+000 0257> 19157 34.-67310fo4042777386-871873523 28.635313819(5313859(531888384238 46.199eV)774 0545V)090727087467270879070 0.8u )0 04551E+01545454537 0.750139.5801308 36.6337503591 0.750138Wa941308 36.6337354522 0.27913779470259 2000870358625 0.750136.9790259 2004447332552 0.750136.2690259 2004447302891 0.75013464511305 20045e009364 0)0 55.2 27505 20065.726769 0.23212344967721 28.337524 270 0.75012399670259 200087007042 0.232121.3692954 22.11.71521481072603428 63 1308 36.633705161 1072603428 6172) 5 2004687020119 0.75012827597505 20065.1006483 0.7501282373E721 28.6739993027E 0.37791841930257 34.6179766213 0.37742675732954 22.11.9478734 0.23212547930257 34.6179372004 0.23212545032) 5 2004688939177 0.23272483269399 28.6648 96 21 0.75022722481301 28.3688526480 0.232743.2 27505 20065. 33735 0.43142246881301 28.307777476 0.43142147057505 20068.7718661 0.750221.4811305 20045e75 070 0.431420 4432954 22.11.75035 8 0.431420 4260259 2000874461962E 0.750212.1420259 200444 673337E 0.431419.8327505 20065.333825 0.4318095054786.767604 318154 0.431808 6560259 200087301269 0.3778 861981301 28.3682769040 0.75030725372) 037274 083 0.37789494611305 20045e2320661 0.37747673790259 2004447853657 0.23230570470259 200087780728 0.7501 489181301 28.3689337677 0.23270346412954 22.11.7453518 0.75013270260259 200 017975367 027501-1.2447505 200-547 2163 0.75017639920259 200-37530V68 0.7501-325311305 200-1.2 16506 0.7502-674811305 3830 3343282E+000 0257> 19257 34.-67310fo4059330686-871873523 28.635313829(5313859(531888384238 46.199eV)774 0545V)050727087467270879070 0.8u )0 04551E+0154549412 0.232140 6560259 2000877352917 0.27913749047505 20065.1376761 0.27913745181301 28.3689336006 0.23212653550259 2004440336006 0.23212653550259 20044402932 1 0.75013461960257 34.2877264571 0.75013474160257 34.2877264570 0.75013474160257 34.287726297 0.23212343650257 34.6171151920107260343105072) 5 200468705228010726034288634786.767604 00275 2 0.232128 0172) 5 2004687022092 0.23212828650257 34.2577011493 0.75012825241308 36.6737011493 0.75012825241308 36.6739615217 0.75012671570258 36.6739615211 0.75012671570258 36.6739587304 0.37742670927257 34.2738703717 0.7502139654786.767604 8703712 0.7502139654786.767604 8657707 0.23227315431309 28.6648292500 0.75032245432954 22.11.8025167 0.23222118250257 34.6178022633 0.23222118210257 34.6178022630 0.23222118210257 34.6177562316 0.75022)05760259 2000871.6318 0.37771149551308 36.633345219 0.43180953412954 22.11.3452193 0.43180953412954 22.11.3401787 0.37786862381301 28.3073332147 0.37786950670259 2000872550171 0.37747679311305 20045e2550165 0.37747679311305 20045e2.69854 0.75027655190259 2004447933543E 0.37796022657505 20068.1551972 0.7501 472 37505 20068.1551966 0.7501 472 37505 20068.8onam37 0.75013052919399 28.7923476746 0.75017929460259 200-375119173 0.3777-3904524 3 -6.-375119175 0.3777-3904524 3 -6.-37201171 0.7501-544711305 36.-225960597 0.-7724596360257 34.-686V3.613 0.2320-771682872 20.053e-40579 0.esesd78on99mratc! 0 pseudopotmeninalis not77 118294ratc! 0 pseudopotmeninalis not77 11829Porin: 468 == CBrilliorunZont Vectmoesd7 18796ratc! 0 pseudopotmeninalis not77 1192Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) W832504 0Orthogionamiactio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W955058 0Orthogionamiactio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W107343 0Orthogionamiactio /pef-14 ( /peforre10053724 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W936719 0Orthogionamiactio /pef-14 ( /peforre978270E4 - error( bfore)= 83-14 ( 000E+02) Warnsi:thogionamiactio /pefo1n)= 3830 3343282E+000 0257> 19357 34.-67310fo4059873686-871873523 28.635313839(5313859(531888384238 46.199eV)774 0545V)046727087467270879070 0.8u )0 04551E+01545448937 0.750139.7281301 28.3689516661 0.23212845502954 22.11.7350019 0.75012657700257 34.1941337230107260343634430259 2004445314781 0.23212545090259 200444725311 0.27913547250259 2004447278967 0.7501341 27505 20065.727269 0.23212346327505 20065.727617 107260343340211305 20045e0569591 0.23212198272) 5 200468705797 0.37710498172) 5 2004687030717 0.37710490770505 20068.101 3441 0)0 0497112) 5 2004680007867 0726034282420E4 3 -6.6579949656 0.279897 0770257 34.2879937921 0.37782720730259 2004449527845 0.37781579281301 28.3079674694 0.750124.9677505 20065.9144944 0.750124.6650257 34.2578647 21 0.23212345327505 20065.3623480 0.232743.0127257 34.2738343679 0.7502224 0655 200444 187619 0.7502224261E00 200878e.3977 0.23222240551308 36.6338073137 0.377811.9790259 2004447808580 0.23222112620655 2004444179404 0.232111 3730257 34.6173842757 0.750201.4381301 28.3073497677 0.2327 865237505 20068.3496867E 0.431419.5172) 5 2004683052761 0.377478.3082) 0372790340 0.7503072591E00 200872323021 0.3778 253260257 34.28717 1477E 0.37796027472) 5 2004682480057E 0.37796026432954 22.11.5798452 0.7501 478211305 20045e0070 62E 0.75027344381301 28.307702759 0.431802.79a24 3 -6. 236294576 0.75017637650257 34. 017916008 0.75017054297505 28.-1.5465035 0.3777-349+01 ( 34.-1.17 3739 0.7502-487997505 3830 3343282E+000 0257> 19457 34.-67310fo4065436786-871873523 28.635313849(5313859(531888384238 46.199eV)774 0545V)046727087467270879070 0.8u )0 04551E+0154546538 0.23212868761308 36.6337548937 0.750139.7281301 28.3689350019 0.75012657700257 34.1941337230107260343634430259 2004445314781 0.232125.5090259 200444725311 0.27913547250259 2004447278967 0.7501341 27505 20065.727269 0.23212346327505 20065.7276177107260343340211305 20045e0569591 0.23212198272) 5 200468705797 0.37710498172) 5 20046870307181072603428 0770505 20068.101 3441 0)0 0497112) 5 2004680007867 0726034282420E4 3 -6.657994965 0.37781840770257 34.2879937911 0.37782720730259 2004449527850 0.232745.9281301 28.307967469 0.43181729677505 20065.914494 0.43181726650257 34.2578647 21 0.23212345327505 20065.3623475 0.377243.0127257 34.2738343679 0.7502224 0655 200444 187617 0.279322 261E00 200878e.397 0.37749050551308 36.6338073136 0.37783209790259 200444780857 0.37749632620655 2004444179402E 0.75021173730257 34.617384275 0.431801.4381301 28.3073497677E 0.431419.5237505 20068.3496867 0.2327 865172) 5 2004683052764 0.377868.3082) 0372790339 0.7502749591E00 200872323021 0.3778 253260257 34.28717 1476 0.27980577472) 5 200468248005 0.43180576432954 22.11.5798457 0.75070488211305 20045e0070 57 0.23270344381301 28.3077027561 0.377472.79a24 3 -6. 236294555 0.75017637650257 34. 017914672 0.75017054297505 28.-1.546503 0.7501-3.9+01 ( 34.-1.17 3739 0.7502-487997505 3830 3343282E+000 0257> 19557 34.-67310fo40769 9886-871873523 28.635313859(5313859(531888384238 46.199eV)774 0545V)046727087467270879070 0.8u )0 04551E+0154549412 0.232140 6560259 2000877494127 0.232140 6560259 2000877376761 0.27913745181301 28.3689336006 0.23212653550259 2004440336006 0.23212653550259 20044402932 1 0.75013461960257 34.2877264571 0.75013474160257 34.2877264571 0.75013474160257 34.2877262987 0.75013413650257 34.6171151920107260343105072) 5 200468705228010726034288634786.767604 00275 2 0.232128 0172) 5 2004687022092 0.23212828650257 34.2577011493 0.75012825241308 36.6737011493 0.75012825241308 36.6739615215 0.75012671570258 36.6739615215 0.75012671570258 36.673958730 0.37782670927257 34.2738703711 0.2321234654786.767604 8703711 0.2321234654786.767604 8657708 0.23227315431309 28.664829249 0.37749055432954 22.11.8025167 0.377811.8250257 34.6178022630 0.23222118210257 34.6178022629 0.23222118210257 34.6177562315 0.75012)05760259 2000871.63177E 0.43141149551308 36.633345219 0.43180953412954 22.11.345219 0.43180953412954 22.11.3401787 0.37786862381301 28.3073332147 0.37786950670259 2000872550167 0.23227679311305 20045e2550167 0.23227679311305 20045e2.69854 0.75027655190259 2004447933543E 0.37796022657505 20068.1551966 0.7501 472 37505 20068.1551965 0.7501 472 37505 20068.8onam29 0.75013052919399 28.7923476789 0.75017929460259 200-37511917 0.7501-3.04524 3 -6.-37511917 0.7501-3.04524 3 -6.-37201171 0.7501-544711305 3830 3343282E+000 0257> 19657 34.-67310fo4090772886-871873523 28.63 0.es:15313859(531888384238 46.199eV)774 0545V)046727087467270879070 0.8u )0 04551E+01545537267 0.75014118210257 34.6177503591 0.750138Wa941308 36.633735452 0.27913749470259 200087035862 0)0 56.9790259 2004447332551 0.750136.2690259 2004447302890107260343464511305 20045e009364 0)0 55.2 27505 20065.726769 0.23212344967721 28.337524 270 0.75012399670259 200087007042 0.232121.3692954 22.11.71521481072603428 63 1308 36.6337051614 0.232108 6172) 5 2004687020119 0.75012827597505 20065.1006483 0.7501282373E721 28.6739993036 0.37783981930257 34.6179766221 0.37782675732954 22.11.9478734 0.23212547930257 34.6179372004 0.23212545032) 5 2004688939177 0.23272483269399 28.6648 96 19 0.75022722481301 28.3688526477 0.23227312 27505 20065. 337350 0.75032246881301 28.307777476 0.37749637057505 20068.7718665 0.37749634811305 20045e75 070 0.431420 4432954 22.11.75035 8 0.431420 4260259 2000874461962E 0.750212.1420259 200444 673337E 0.431419.8327505 20065.3338256E 0.3779686054786.767604 3181544 0.377868.6560259 200087301269 0.431808 1981301 28.3682769038 0.23220725372) 037274 085 0.37780724611305 20045e2320662E 0.75027633790259 2004447853661 0.37747570470259 2000877807287 0.75070489181301 28.3689337677 0.23270346412954 22.11.7453571 0.75013270260259 200 017974779 027501-1.2447505 200-547 21619 0.75017639920259 200-37530V684 0.2321-3.5311305 200-1.2 16504 0.2321-674811305 36.-225960597 0.-7724596360257 34.-686V3.613 0.2320-771682872 20.053e-40579 0.esesd78on99 78rillou i7118298 78rillou i711829Porin: 468 == CBrilliorunZont Vectmoesd7 1830Vratc! 0 pseudopotmeninalis not77 1192Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) W182164 0Orthogionamiactio /pef-14 ( /peforre10053724 143109 er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W75 251 0Orthogionamiactio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W182994 0Orthogionami8ctio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W198843 0Orthogionami8ctio /pef-14 ( /peforre978270E4 143109 er 2) bfore)= 83-14 ( 000E+02) Warnsi:thogionamiactio /pefo1n)= 3830 3343282E+000 0257> 19757 34.-67310fo4094095986-871873523 28.63697.es:15313859(531888384238 46.199eV)774 0545V)090818859467270879070 0.8u )0 04551E+01545590701 0.23214343650257 34.2577567958 0.23214246670259 200087038967 0)0 5748481301 28.3689366797 0.27913747930259 2004445342560 0.75012655131308 36.6337310521 0.23212541172) 5 2004687254169 0.75012592172) 5 200468726336 0.23212343760259 2000876242678 0.75012308790259 2004447208951 0.232122.8981301 28.3689072760107260342480920259 2004447062172 0.232128 9032) 5 20046800039741 0)0 0493202954 22.11.7100740 0.75012822269399 28.6647904223 0.37742679527257 34.2739722053 0.37742674551308 36.6339622241 0.7501267154786.767604 9388 36 0.377835.5 01 ( 34.49.8916457 0.3778145261E00 200878601137 0.75021394090259 2004448521371 0.23212340881301 28.368 43584 0.43142249551308 36.6337938715 0.37749636032) 5 2004687633655 0.75012)09020259 2004447353096 0.75022)04882) 06471 87 0.377719.3502954 22.11.1.69511 0.7502217979E521 28.09.3860462E 0.750210.5090259 2004443 35938 0.23220828060655 200 44 104116 0.27980864 01 ( 34.49.2549701 0.377478.0281301 28.3072860123 0.37789497 30257 34.6172677962 0.7501 727871305 20045e2551197 0.23226028417505 20049.2074286 0.27980576470259 2000877760344 0.75027487902954 22.11.7736711 0.37747340211305 20045e7 33838 0.75013271327505 20065.6794352 0275013041832954 22.-1.3544053 0.7501792850E4 3 -6.-1.1452513 0.3777-398981301 28.-1.2346603 0.3777-6.3832954 3830 3343282E+000 0257> 19857 34.-67310fo5702649186-871873523 28.635313889(5313859(531888384238 46.199eV)774 0545V)08313839(467270879070 0.8u )0 04551E+01545635114 0.232144.4211305 20045e558069 0.23214247961308 36.6337361857 0.23212840560259 2000870361857 0.23212840560259 2000870357991 0.750136.9530259 200444531441 0)0 55.4990259 2004447254508107260343462291308 36.6731254264 0.232123413 1308 36.6337254264 0.232123413 1308 36.6337255258 0.23212341V30259 20044400641541072603428 9550259 20044400641531072603428 9550259 2004440003550107260342823081301 28.3689006369 0.7501282270E4 3 -6.657993995 0.37781840747505 20065.9939907 0.23227840747505 20065.9835137 0.75012677611309 28.6648852437 0.2327248 079399 28.2598852435 0.2327248 079399 28.259853894 0.43142312379399 28.2598530878 0.23227312111305 20045e8315 0 0.43142246281301 28.3077716mi4 0.23222115430259 2004447716mi3 0.23222115430259 200444707944 0.750219.2431309 28.6646844367 0.232328 6232954 22.11.428967 0.37771146730257 34.6173976 07 0.23221)08779399 28.2593436247 0.2327 864090259 200444 154078 0.23220825 30257 34.6173046633 0.232208 2990259 2004442493915 0.37797677877505 20065.2493911 0.37797677877505 20065.2400732E 0.75027635131308 36.6337837731 0.37747570060257 34.2871837725 0.37747570060257 34.2879035117 0.75013054597505 20065.9035 89 0.75013054597505 20065.1116067 0.75013043047505 20065.1116067 0.75013043047505 200-545510571 0.3779-48110E4 3 -6.-1.2437055 0.3777-676532954 3830 3343282E+000 0257> 19957 34.-67310fo5788606286-871873523 28.63 .12943 0.es:1531888384238 46.199eV)774 0545V)0 .12943467270879070 0.8u )0 04551E+01545587707 0.23214342047505 20065.1471517 0.232140 0420259 2004447374970107260343494790259 2004447371660 0.75012783269399 28.6645345309 0.750136.6081301 28.36893 381 0.27913670241308 36.6337393661 0.23212541470259 200087028 36 0.23212348990259 200444727186 0.23212346090259 2004445269951 0.23212725581301 28.30770963341072603429.8330259 2004440087441 0.750129.5960257 34.2877066809 0.750129.0390259 2004447060773 0.23210498432954 22.11.5074343E 0.23210495281301 28.307704704 0.37710494920259 2004447000079 0.75012824877505 20065.8228912 0.75021243920259 200444807374 0.75012209790259 2004448068015 0.37749639417505 20049.793292 0.43182115881301 28.307778097 0.43182111731308 36.6337647367 0.2322201 27505 20065.7403546 0.75022)01731308 36.6337072585 0.377819.2072) 5 200468673467 0.431828 3291308 36.673 622404 0.23211205760259 2000871202857 0.23271144700257 34.1944067633 0.23221140611305 20045e29 84i4 0.2322 499890259 2004442874390 0.75030727527257 34.2732596922 0.7501 720670259 2000872354038 0.23220644060259 2000872225132E 0.75027630551308 36.6331977767 0.23226024700257 34.1941904212 0.75026021820259 2004449532896 0.75013055211305 20045e5425777 0.75013144700257 34.1944098309 0.750131151524 3 -6.-375708193 027501-1.0460259 200-375134804 0.2321-3.088786.7676-1.265767 0.3777-7e2322954 3830 3343282E+000 0257> 30057 34.-67310fo5797159386-871873523 28.63 313909( 0.es:1531888384238 46.199eV)774 0545V)0 0.12943467270879070 0.8u )0 04551E+01545591407 0.23214343090259 200444745 07 107260343915881301 28.307737167 0)0 5743269399 28.664537167 0)0 5743269399 28.6645367131 0.23212762381301 28.30793 5516 0.23212650611305 20045e028 214 0.23212348960257 34.287728 214 0.23212348960257 34.2877277121 0.23212727530259 2004445270867 0.10813345820259 200444709336 0.232129.7520259 200444709336 0.232129.7520259 200444704mi47 0.37710495760257 34.2877047258 0.23210494981301 28.3689045105 0.23210494391301 28.3689045119 0.75012494391301 28.3689014960 0.75012826779399 28.259827956 0.43142245190259 2004448279559 0.43142245190259 2004448070434 0.23222119610257 34.6178061645 0.23222119381301 28.3077700633 0.23222114981301 28.3687418292 0.750221.1877505 20065.7418287 0.377821.1877505 20065.717553 0.750219.5291308 36.673681762 0.431828 5520259 2004444618466 0.75011205660259 2000871.06304 0.232111 7260259 2000873814193 0.43181873711305 20045e2967721 0.377878.0700257 34.1942741140 0.75030724597505 20065.2633113 0.37789491432954 22.11.2633110 0.37789491432954 22.11.1973026E 0.37796023611305 20045e0973022E 0.37796023611305 20045e0954873 0.75026023890259 2004449316066 0.75013055372) 0379316059 0.75013055372) 7923+i4743 0Ortho-1.0112) 7923+i5070 0Ortho-1.0112) 7921105967 0.3778-33018786.7676-1.2629442 0.3777-721551308 36.-225960597 0.-7724596360257 34.-686V3.613 0.2320-771682872 20.053e-40579 0.esesd78on301orin: 468 == CBrilliorunZont Vectmoesd7 18302orin: 468 == CBrilliorunZont Vectmoesd7 1830mratc! 0 pseudopotmeninalis not77 118304ratc! 0 pseudopotmeninalis not77 1192Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) W177554 0Orthogionami8ctio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Wa90516 0Orthogionami8ctio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W913022E 0Orthogionamiactio /pef-14 ( /peforre978270E4 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W882735 0Orthogionamiactio /pef-14 ( /peforre978270E4 143109 er 2) bfore)= 83-14 ( 000E+02) Warnsi:thogionamiactio /pefo1n)= -14 ( 000E+02) Warnsi:thogionamiactio /pefo1n)= 3830 3343282E+000 0257> 30157 34.-67310fo6305712386-871873523 28.635313809( 0.es:1531888384238 46.199eV)774 0545V)090727087467270879070 0.8u )0 04551E+01545520881 0.232141.3860259 2004447401966 0.750138Wa502954 22.11.7398719 0.750128.0657505 20068.1367267 0.27913742061308 36.6337336247 0.750136.9061308 36.6337323247 0.37712650081301 28.3689286437 0.75013520691308 36.6739286367 0.10813534811305 20045e5275588 0.23212347112) 5 2004680238532 0.232123( 90259 2004447083705 0.232129.4730259 20044400826041072603429.4597505 20065.1049547 0.37710495690259 200444703792 0.37710492417505 20049.7025972 0.23212829181301 28.3689015403 0.750128263 1308 36.63370 3100107260342824597505 20065.4816521 0.23212349927257 34.2738427632 0.75021249330259 200444822978 0.37749053761308 36.6337088167 0.37781204882) 0648053373 0.23222119790259 200444743510 0.377820e2322954 20044474345 1 0.377820e2357505 20068.7247089 0.75025127231308 36.6337067732 0.75025122322954 2004444669457 0.75071207691308 36.6734176153 0.23221143431309 28.6643459814E 0.431419.4790259 2004442982043 0.232208 1790259 2004442921551 0.2322 499502954 22.11.2749791 0.2322 494 30257 34.6172609653 0.37789491060257 34.2871781937 0.23226029381301 28.3077817339 0.75027409432954 22.11.5775137 0.75010488390259 2004447305593 0.37789345050257 34.2578550359 0.75013053241308 36.6332455355 0275013040660259 200-374671761 0.75017632712) 7921029792 0.3777-24808786.7676-1.2544406 0.7502-679211305 3830 3343282E+000 0257> 30257 34.-67310fo6314365186-871873523 28.635313819( 0.es:1531888384238 46.199eV)774 0545V)090727087467270879070 0.8u )0 04551E+0154558008 0.23214247981301 28.307758008 0.23214247981301 28.307742312 0.279138( 69399 28.6645353 30107260343638409399 28.6645353 30107260343638409399 28.664529583 0)0 55.2629399 28.664529583 0)0 55.2629399 28.6645283651 0.23212729390259 2004447280487 0.10813348417505 20049.7for873 0.232132.6760259 20008760667241072603429.0281301 28.307705075 0.3771049591E00 200877050755 0.3771049591E00 200877032433 0.232128 0941308 36.6737018737 072603428212 1308 36.6337708327 0.23271674260259 2000877708326 0.23271674260259 2000877405007 0.2322759591E00 200878662401 0.2321234579E521 28.09.8662397 0.2321234579E521 28.09.817890 0.43142242591308 36.673815318 0.43142241432954 22.11.7682817 0.377821.9061308 36.6337468804 0.23212053241308 36.6337468804 0.23212053241308 36.63372 614E 0.43145127990259 2004444639635 0.232712 6232954 22.11.3850901 0.232111.649E521 28.09.3111701 0.377478.4670259 2000873095947 0.750178.4290259 2004442978599 0.232208 1090259 2004442978599 0.232208 1090259 2004442487093E 0.75027637527257 34.2732487093E 0.75027637527257 34.2731737323 0.75010487112) 5 2004680596106 0.7501 473430259 2004445596106 0.7501 473430259 2004447507419 0.75013050730259 2004443107420 0275013040501 ( 34.-1.90 2324 0.75017054581 ( 34.-1.90 2325 0.75017054581 ( 34.-1.2403177 0.2322-6.5311305 3830 3343282E+000 0257> 30357 34.-67310fo6322818386-871873523 28.635313829( 0.es:1531888384238 46.199eV)774 0545V)050727087467270879070 0.8u )0 04551E+01545537947 0.37714118502954 22.11.7537267 0.75014118210257 34.6177503591 0.232128Wa941308 36.633735862 0)0 56.9790259 2004447332551 0.750136.2690259 2004447302890107260343464511305 20045e009364 0)0 55.2 27505 20065.7267697 0.75013414967721 28.337524 270 0.75012399670259 200087007042 0.232121.3692954 22.11.71521481072603428 63 1308 36.633705161 1072603428 6172) 5 2004687020119 0.75012827597505 20065.1006483 0.7501282373E721 28.6739993025 0.23222841930257 34.6179766213 0.37742675732954 22.11.9478735 0.37781577930257 34.6179372003 0.37772545032) 5 2004688939177 0.23272483269399 28.6648 96 20 0.23274452481301 28.3688526480 0.232743.2 27505 20065. 33735 0.43142246881301 28.3077774764 0.23222117057505 20068.7718661 0.750221.4811305 20045e75 070 0.431420 4432954 22.11.75035 8 0.431420 4260259 2000874461962E 0.750212.1420259 200444 673337E 0.431419.8327505 20065.333825 0.4318095054786.767604 318154 0.431808 6560259 2000873012693 0.232208 1981301 28.3682769039 0.75027495372) 037274 083 0.37789494611305 20045e2320662E 0.75027633790259 2004447853666 0.27980570470259 200087780728 0.7501 489181301 28.3689337677E 0.43141346412954 22.11.7453519 0.75013050260259 200 017975355 027501-1.2447505 200-547 21629 0.75017639920259 200-37530V68 0.7501-325311305 200-1.2 16506 0.7502-674811305 3830 3343282E+000 0257> 30457 34.-67310fo6335371386-871873523 28.635313839( 0.es:1531888384238 46.199eV)774 0545V)046727087467270879070 0.8u )0 04551E+01545486 7 0.232140 4210257 34.6177535900107260343940770257 34.2877376137 0.27913745057505 20068.136549 0.23212721581301 28.3079312630 0.23212541190259 2004445303476107260343464709399 28.6645297419 07260343463090259 2004447276791 0.23212727470259 2000877195964 0.232122.5470259 2000877161951 0.23212126779399 28.2597152314 0.232108 6390259 200444704329 1072603428 3902954 22.11.70269241 0)0 0499890259 20044498 9734 0.23212659120259 2004449873177E 0.43142658691308 36.6739589496 0.23271670932954 22.11.9433677E 0.43142546760257 34.28792 6177E 0.43142541V30259 2004449017826 0.23271425311305 20045e8876560 0.23274451551308 36.6338697917 0.23227316741309 28.66486 7047 0.23212343670259 2000878217400 0.75032246250257 34.6177898657 0.23272114911305 20045e7666955 0.75012)08470259 20008776 7831 0.377820e6747505 20065.4553717 0.23221143V30259 20044437590 8 0.43141042250259 2004443318547E 0.431419.0390259 2004443796839 0.75020825902954 22.11.3054489 0.75020823930257 34.6173038788 0.23220822611305 20045e2426431 0.37797676 70259 2004443150762E 0.37796028481301 28.3682122280107.37796027732954 22.11.1953006E 0.37796023111305 20045e0086 8 0.3778 249551308 36.633874 303 0.75013053812) 79229 1151 0.75017928060259 200-375240245 0.7501763420E4 3 -6.-37565187 0.7501-414981301 28.-1.1955744 0.7502-02389E521 36.-225960597 0.-7724596360257 34.-686V3.613 0.2320-771682872 20.053e-40579 0.esesd78on309ratc! 0 pseudopotmeninalis not77 118306ratc! 0 pseudopotmeninalis not77 11830 78rillou i7118305ratc! 0 pseudopotmeninalis not77 1192Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) W182443 0Orthogionamiactio /pef-14 ( /peforre10053724 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W786621 0Orthogionamiactio /pef-14 ( /peforre978270E4 143109 er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W100898 0Orthogionamiactio /pef-14 ( /peforre10053724 143109 er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W991738 0Orthogionamiactio /pef-14 ( /peforre978270E4 - er 2) bfore)= 83-14 ( 000E+02) Warnsi:thogionamiactio /pefo1n)= 3830 3343282E+000 0257> 30557 34.-67310fo6339924686-871873523 28.635313849( 0.es:1531888384238 46.199eV)774 0545V)046727087467270879070 0.8u )0 04551E+01545502215 0.232140 8760259 2000876486 7 0.232140 4210257 34.617737613 0.23212725057505 20068.1365497 0.23212841581301 28.3079312630 0.23212541190259 2004445303477 0.10813534709399 28.6645297418107260343463090259 2004447276791 0.75013477470259 2000877195964 0.232122.5470259 2000877161951 0.23212126779399 28.2597152314 0.232108 6390259 200444704329 1072603428 3902954 22.11.7026920107260342829890259 20044498 9733 0.37742679120259 2004449873176 0.23271678691308 36.6739589522E 0.37791670932954 22.11.9433647 0.23272546790259 20044492 617 0.377825.1V30259 2004449017826 0.23271425311305 20045e8876555 0.23272481551308 36.6338697921 0.23212346741309 28.66486 7045 0.377243.3670259 2000878217401 0.377972 6250257 34.6177898657 0.23272114911305 20045e7666955 0.75012)08470259 20008776 7838 0.431420 6747505 20065.455372 0.37771143V30259 2004443759012E 0.750210.2250259 2004443318553 0.377899.0390259 2004443796839 0.75020825902954 22.11.3054489 0.75020823930257 34.6173038790 0.75030822611305 20045e2426426E 0.37796676 70259 2004443150766 0.27980578481301 28.3682122277 0.23226027732954 22.11.1953011 0.37747573111305 20045e0086 77 0.23226249551308 36.633874 263 0.75013053812) 79229 1167 0.75017928060259 200-375240194 0.7501763420E4 3 -6.-37565187 0.7501-414981301 28.-1.1955744 0.7502-02389E521 3830 3343282E+000 0257> 30657 34.-67310fo6348477786-871873523 28.635313859( 0.es:1531888384238 46.199eV)774 0545V)046727087467270879070 0.8u )0 04551E+01545454537 0.750139.5801308 36.6337503591 0.750138Wa941308 36.633735452 0)0 5749470259 200087035862 0)0 56.9790259 2004447332550107260343632690259 2004447302891 0.23212544511305 20045e009364 0)0 55.2 27505 20065.726769 0.23212344967721 28.337524 270 0.75012399670259 200087007042 0.232121.3692954 22.11.71521481072603428 63 1308 36.633705161 1072603428 6172) 5 2004687020119 0.75012827597505 20065.1006483 0.7501282373E721 28.6739993027E 0.37791841930257 34.6179766212E 0.37791675732954 22.11.9478714 0.23211577930257 34.6179372005 0.37781575032) 5 2004688939180 0.23274453269399 28.6648 96 32 0.75021452481301 28.3688526481 0.23212342 27505 20065. 337349 0.43142246881301 28.3077774765 0.23222117057505 20068.7718664 0.23222114811305 20045e75 070 0.431420 4432954 22.11.75035 7 0.23222014260259 2000874461967 0.75071201420259 200444 673331 0.377479.8327505 20065.3338257E 0.431419.054786.767604 318154 0.431808 6560259 200087301269 0.431808 1981301 28.3682769039 0.75027495372) 037274 091 0.2322 494611305 20045e2320663E 0.75027633790259 2004447853666 0.27980570470259 2000877807286 0.7501 479181301 28.3689337677E 0.43141346412954 22.11.7453568 0.75013270260259 200 017975181 027501-1.2447505 200-547 21616 0.75017639920259 200-37530V685 0.3777-345311305 200-1.2 16504 0.2321-674811305 3830 3343282E+000 0257> 30757 34.-67310fo6357030786-871873523 28.63 0.es:1 0.es:1531888384238 46.199eV)774 0545V)046727087467270879070 0.8u )0 04551E+01545460661 0.750139.1470259 200087042312 0)0 58( 69399 28.6645372300 0.75012783420259 2004447353 31 0.750136.8409399 28.6645353 31 0.750136.8409399 28.664529583 0)0 55.2629399 28.664529583 0)0 55.2629399 28.6645283643E 0.23212729390259 200444728049 107260343348417505 20049.7for873 0.232132.6760259 20008760667241072603429.0281301 28.307705075 0.3771049591E00 200877050755 0.3771049591E00 200877032433 0.232128 0941308 36.6737018737 072603428212 1308 36.6337708327E 0.43142654260259 2000877708327E 0.43142654260259 2000877405056 0.2798959591E00 200878662397 0.2322731579E521 28.09.8662396 0.2322731579E521 28.09.817889 0.43142242591308 36.673815318 0.37749051432954 22.11.7682828 0.431420 9061308 36.6337468806 0.75022)03241308 36.6337468806 0.75022)03241308 36.63372 614E 0.43145127990259 2004444639634 0.23211206232954 22.11.3850896 0.232211.649E521 28.09.3111696 0.232278.4670259 2000873095956 0.232278.4290259 2004442978600 0.75030821090259 2004442978594 0.75030821090259 2004442487096E 0.37796677527257 34.2732487092E 0.37796677527257 34.2731737325 0.7501 477112) 5 2004680596110 0.37789473430259 2004445596107 0.37789473430259 2004447507464 0.75013050730259 2004443107662E 0275013040501 ( 34.-1.90 2302 0.75017054581 ( 34.-1.90 2303 0.75017054581 ( 34.-1.240317 0.7501-6.5311305 3830 3343282E+000 0257> 30857 34.-67310fo636318 886-871873523 28.63697.es:1 0.es:1531888384238 46.199eV)774 0545V)090818859467270879070 0.8u )0 04551E+01545595658 0.232143 bfo1308 36.6337501966 0.750138Wa502954 22.11.7398718 0.750138W0657505 20068.1367267 0.27913742061308 36.6337336247 0.37712659061308 36.6337323247 0.37712650081301 28.3689286437 0.75013520691308 36.6739286367 0.10813534811305 20045e5275587 0.75013417112) 5 2004680238532 0.232123( 90259 2004447083705 0.232129.4730259 20044400826041072603429.4597505 20065.1049547 0.37710495690259 200444703792 0.37710492417505 20049.7025972 0.23212829181301 28.3689015403 0.750128263 1308 36.63370 3100107260342824597505 20065.4816516 0.23227319927257 34.273842763 0.43142249330259 2004448229789 0.43142243761308 36.6337088161 0.377972 4882) 0648053374 0.23222119790259 200444743510 0.431420 2322954 20044474345 0.377820e2357505 20068.7247089 0.75025127231308 36.6337067732 0.75025122322954 2004444669457 0.75071207691308 36.6734176154 0.232111 3431309 28.664345981 0.43180954790259 200444298204 0.431808 1790259 2004442921549 0.75027499502954 22.11.2749792 0.7501 724 30257 34.6172609654 0.2322 491060257 34.2871781938 0.23220029381301 28.3077817339 0.75027409432954 22.11.5775137 0.75010488390259 200444730559 0.43180345050257 34.2578550298 0.75013053241308 36.6332456325 0275013040660259 200-374671748 0.75017632712) 7921029791 0.3779-24808786.7676-1.2544405 0.3777-679211305 36.-225960597 0.-7724596360257 34.-686V3.613 0.2320-771682872 20.053e-40579 0.esesd78on30Porin: 468 == CBrilliorunZont Vectmoesd7 18310orin: 468 == CBrilliorunZont Vectmoesd7 18311orin: 468 == CBrilliorunZont Vectmoesd7 18312ratc! 0 pseudopotmeninalis not77 1192Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) W9725 0Orthogionamiactio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) Wa91220E 0Orthogionami8ctio /pef-14 ( /peforre978270E4 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W192294 0Orthogionami8ctio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W194136 0Orthogionami8ctio /pef-14 ( /peforre978270E4 - er 2) bfore)= 83-14 ( 000E+02) Warnsi:thogionamiactio /pefo1n)= 3830 3343282E+000 0257> 30957 34.-67310fo6374036986-871873523 28.635313889( 0.es:1531888384238 46.199eV)774 0545V)08313839(467270879070 0.8u )0 04551E+01545672 1 0.23214595181301 28.3077591407 0.23214343090259 200444737167 0)0 5743269399 28.664537167 0)0 5743269399 28.6645367131 0.23212762381301 28.30793 5516 0.23212650611305 20045e028 214 0.23212348960257 34.287728 214 0.23212348960257 34.2877277123E 0.23212727530259 200444527086 107260343345820259 200444709336 0.232129.7520259 200444709336 0.232129.7520259 200444704mi47 0.37710495760257 34.2877047258 0.23210494981301 28.3689045119 0.75012494391301 28.3689045119 0.75012494391301 28.3689014959 0.75012826779399 28.2598279564 0.23222245190259 2004448279558 0.23222245190259 2004448076922E 0.37791119610257 34.6178061456 0.23222119381301 28.3077700632E 0.37791114981301 28.368741829 0.431420 1877505 20065.7418287 0.377821.1877505 20065.7175539 0.75025125291308 36.673681762 0.431828 5520259 2004444618475 0.232712 5660259 2000871.06296 0.232211 7260259 200087381419 0.431801.3711305 20045e296772 0.431808 0700257 34.1942741142 0.7501 724597505 20065.2633112 0.7501 721432954 22.11.26331 8 0.43149491432954 22.11.1973027E 0.37796023611305 20045e0973025E 0.37796023611305 20045e0954878 0.23226023890259 2004449316127 0.75013055372) 0379316079 0.75013055372) 7923+i9227 0Ortho-1.0112) 792390 848 0Ortho-1.0112) 792110596 0.7501-3.018786.7676-1.2629443 0.3777-721551308 3830 3343282E+000 0257> 31057 34.-67310fo8264884186-871873523 28.63 .12943697.es:1531888384238 46.199eV)774 0545V)0 .12943908188599070 0.8u )0 04551E+01545610347 0.23214348fo1308 36.6337546320107260343943381301 28.3079384693 0.75012766801308 36.6337378967 0.23212845241308 36.6737352520107260343638811305 20045e5349441 0.750136.12 1308 36.6335344103 0.75013675732954 22.11.1331416 0.23212652390259 200444731 811 0.23212546611305 20045e0249645 0260343340090259 2004447114931 0.232125.3397505 20065.11145 1 0.75013)03297505 20065.11or875 0.232129.9581301 28.30770986 1 0.232129.8990259 20044470 96 3 0.232129.6527257 34.2731r87757 0.232129.6090259 2004447019663 0.75012821470259 200087746708 0.377820e9 0655 2004447665915 0.75012)086 0655 2004447613177E 0.431425.7177505 20065.7475147E 0.431425.3457505 20068.7433027 0.23222012291308 36.6737162635 0.23271954960257 34.2877153907 0.37781954670259 20008770 5725 0.37745122090259 2004446759477 0.232328 3941308 36.673487574 0.431813.2660259 2000871533497 0.75071203700257 34.1944417245 0.232712 0202954 22.11.27476 8 0.4314949473E721 28.6732714669 0.43149493871305 20045e2709171 0.2322 49379E521 28.09. 614927E 0.37796648417505 20049.2458714E 0.431416.6960257 34.2871747036 0.37780578420259 2004447546836 0.37780319381301 28.3079179744 0.75013055057505 20068.4398937 0.75013115981301 28.3073713968 0.750131.0112) 79212106 3 0.75017923297505 28.-1.6791844 0.75017638481 ( 34.-1.2800404 0.2321-726202954 3830 3343282E+000 0257> 31157 34.-67310fo8268647286-871873523 28.63 313909(697.es:1531888384238 46.199eV)774 0545V)0 0.12943908188599070 0.8u )0 04551E+01545677421 0.23214576490259 2004447617 21 0.23214340181301 28.3689381197 0.23212845851301 28.3689381197 0.23212845851301 28.3689376416 0.23212744511305 20045e0339154107260343634381301 28.3689335355 07260343633381301 28.3079314171 0.75013547611301 28.3079314170 0.75013547611301 28.307925978 0260343340902954 22.11.77 3119 07260343077812954 22.11.77 3119 07260343077812954 22.11.70 9615 0.232129.6590259 2004447086679 0.75012935700259 2004447086679 0.75012935700259 2004447085150 0.75012935297505 20065.1023037 0.232127.8250257 34.6177749627 0.23272110850257 34.6177749627 0.23272110850257 34.6177686647 0.377821.9177505 20065.76 192 0.431420 7660259 200087757228 0.750120 6090259 2004447258275 0.37745127527257 34.27370 1411 0.37745120881301 28.36870 1411 0.37745120881301 28.3686 26330 0.232228 5700257 34.1944831559 0.431413.1470259 2000874628174 0.23211205941308 36.673417213 0.75021143330257 34.6172832756 0.23227821481301 28.3682738150 0.7503 724511301 28.3682738149 0.75027494511301 28.3682546406 0.75027679297505 20065.2193096 0.75020029687505 20065.2193095 0.75020029687505 20065.1439842 0.7501 329181301 28.3689192714E 0.75013055057505 20068.9192710E 0.75013055057505 200-737018640 0.75017922777505 200-737018644 0.75017922777505 200-736549412 0.75017637820259 200-372771861 0.3779-715430259 3830 3343282E+000 0257> 31257 34.-67310fo8277200286-871873523 28.635313809(697.es:1531888384238 46.199eV)774 0545V)090727087908188599070 0.8u )0 04551E+015456316601072603444.40o1308 36.6337500 84 072603438 0990259 2004445383330 0.75012786430259 2004445370967 0.27913743061308 36.6337370968 0.27913743061308 36.6337330005 07260343630920259 2004447389943E 0.23212509432954 22.11.5389943E 0.23212509432954 22.11.5275671 0.75013477650257 34.257726191 0260343343397505 20065.10964541072603429.8372) 5 20046870865141072603429.5672) 5 20046870865141072603429.5672) 5 2004687072764 02603429.1892954 22.11.7155075 0.7501249 0655 2004447155075 0.7501249 0655 20044471291481072603428 0090259 2004448242507 0.37782054297505 28. 9.7934997 0.23272115920259 2004447934996 0.23272115920259 2004447827644 0.232221130o1308 36.633770477 0.431420 9677505 20065.744549 0.37749032690259 2004447049897 0.3778195154786.767604 7049896 0.3778195154786.767604 704489 0.43141951700259 2004444802132 0.75025320670259 2000875468115 0.232712 1560259 200087382388 0.431801.4090259 20044428 9773 0.37789498431309 28.6642 26610 0.37789496920259 2004442 2665 0.43180496920259 200444234565 0.4318069379E521 28.09. 345654 0.4318069379E521 28.09.1931173 0.377895e2551308 36.6337504257E 0.43141348f11308 36.6337504252E 0.43141348f11308 36.6339073935E 0.75013054611305 200-374793801 027501-1.138786.7676-1.5832017 0.7501-115881301 28.-1.5832023 0.7501-115881301 28.-1.2686406 0.7502-74 100259 36.-225960597 0.-7724596360257 34.-686V3.613 0.2320-771682872 20.053e-40579 0.esesd78on31mratc! 0 pseudopotmeninalis not77 118314ratc! 0 pseudopotmeninalis not77 118319ratc! 0 pseudopotmeninalis not77 118316ratc! 0 pseudopotmeninalis not77 1192Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) W187979 0Orthogionami8ctio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W792 49 0Orthogionamiactio /pef-14 ( /peforre978270E4 143109 er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W177 40E 0Orthogionamiactio /pef-14 ( /peforre978270E4 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W995 36 0Orthogionamiactio /pef-14 ( /peforre978270E4 - er 2) bfore)= 83-14 ( 000E+02) Warnsi:thogionamiactio /pefo1n)= 8287 -6: Lagrange Multiplier tolamince too high:809556 261967854585 -0 899eV)774 +Try us -60a smaller timeE+02p99eV)774 +Gram-Schmidt be -60 89408error(:name: ./perm/ diamond13-14 ( 000E+02) Warnsi:thogionamiactio /pefo1n)= 3830 3343282E+000 0257> 31357 34.-67310fo8285753386-871873523 28.635313819(697.es:1531888384238 46.199eV)774 0545V)090727087908188599070 0.8u )0 04551E+0154552088 0.232141.3860259 2004447401965 072603438Wa502954 22.11.7398719 0.750128.0657505 20068.1367267 0.27913742061308 36.6337336247 0.750136.9061308 36.6337323247 0.37712650081301 28.3689286437 0.75013520691308 36.6739286363 0.75013520611305 20045e5275591 0.23212727112) 5 2004680238532 0.232123( 90259 2004447083705 0.232129.4730259 20044400826041072603429.4597505 20065.104954 0.37710495690259 200444703792 0.37710492417505 20049.7025972 0.23212829181301 28.36890154041 0)0 04963 1308 36.63370 3100107260342824597505 20065.4816515 0.377243.9927257 34.2738427631 0.377972 9330259 2004448229789 0.43142243761308 36.6337088164 0.23222244882) 0648053376 0.27989119790259 2004447435104 0.23212052322954 20044474345 0 0.23212052357505 20068.7247089 0.75025127231308 36.6337067732 0.75025122322954 2004444669457 0.75071207691308 36.6734176153 0.23221143431309 28.6643459814E 0.431419.4790259 2004442982043 0.232208 1790259 2004442921550 0.37789499502954 22.11.2749792 0.7501 724 30257 34.6172609653 0.37789491060257 34.2871781937 0.23226029381301 28.3077817340 0.37789479432954 22.11.5775137 0.75010488390259 2004447305593 0.37789345050257 34.2578550359 0.75013053241308 36.6332455351 0275013040660259 200-374671760 0.75017632712) 7921029792 0.3777-24808786.7676-1.2544406 0.7502-679211305 3830 3343282E+000 0257> 31457 34.-67310fo8291.06186-871873523 28.635313829(697.es:1531888384238 46.199eV)774 0545V)050727087908188599070 0.8u )0 04551E+01545590701 0.23214343650257 34.257773673 0)0 5991060257 34.287038967 0)0 5748481301 28.3689366797 0.27913747930259 2004445342560 0.75012655131308 36.6337310521 0.23212541172) 5 2004687254168107260343462172) 5 200468726336 0.23212343760259 2000876242678 0.75012308790259 2004447208951 0.232122.8981301 28.3689072760107260342480920259 2004447062171 0.232128 9032) 5 2004680003973 0.75012823202954 22.11.7100741 0.75012822269399 28.6647904235 0.37781679527257 34.2739722051 0.75012674551308 36.6339622237 0.2322267154786.767604 9388 27 0.232725.5 01 ( 34.49.8916452 0.7502145261E00 200878601144 0.23222394090259 2004448521280107.37792340881301 28.368 435926 0.23271249577505 20065.7938726 0.27989116032) 5 2004687633655 0.75012)09020259 200444735309 0.377820e4882) 06471 872 0.75025123502954 22.11.1.69514 0.232111 979E521 28.09.3860467 0.23221)05090259 2004443 3593 0.431808 8090259 200444 104101 0.377478.4 01 ( 34.49.2549702 0.377478.0281301 28.3072860121 0.2322 497 30257 34.6172677963 0.37789497871305 20045e2551201 0.37747578417505 20049.2074281 0.37747576470259 200087776034 0.7501 487902954 22.11.7736710 0.37789340211305 20045e7 33824E 0.75013051327505 20065.6794191 0275013041832954 22.-1.3544057 0.7501792850E4 3 -6.-1.1452514 0.2321-3.8981301 28.-1.2346603 0.3777-6.3832954 3830 3343282E+000 0257> 31557 34.-67310fo8.02859486-871873523 28.635313839(697.es:1531888384238 46.199eV)774 0545V)046727087908188599070 0.8u )0 04551E+0154554461 0.27914244327505 20065.153912 0.23214118820259 2004447376737 07260342744631308 36.6337369585 0.27913742611305 20045e0329306 0.23212651731308 36.6337310711 0.75013547f11308 36.6337297216 0.23212537361305 20045e5270497 0.2321241579E521 28.09.1206767 0.279132.8250257 34.6171154950 0.750122.5181301 28.30770491041 0)0 0495481301 28.3689025601 0.75012829081301 28.368900608010726034282373E721 28.6739766938 0.4314267573E721 28.6739567098 0.4314267013E721 28.673954558 0.3778202964786.767604 9787801 0.377975.274786.767604 972033 0.43142540902954 22.11.9047746 0.75022426202954 22.11.9024619 0.75022425560259 200087886374 0.43182481202954 22.11.8839713 0.377424.0417505 20049.8423598 0.2322224929E521 28.09.8128477 0.37782051779399 28.2597262034E 0.43145127660257 34.2877177789 0.75025125322954 2004444030950 0.23222339650259 2004443614941E 0.431419.8381301 28.3073552157E 0.431419.6677505 20065.5258247 0.2327 878691308 36.673276887 0.75017495372) 0372759978 0.43149495 0655 2004442681438 0.43149492981301 28.3072531526E 0.37796676820259 2004447964377 0.23226023432954 22.11.5844087 0.23226020260259 2000877471450E 0.7501305573E721 28.6738098146 0.75013051930257 34.6179250368 0Ortho3040232954 22.-1.1420695 0.75017923881301 28.-1.178867 0.4318-488681301 28.-1.2884143 0.2322-576981301 3830 3343282E+000 0257> 31657 34.-67310fo8.11410586-871873523 28.635313849(697.es:1531888384238 46.199eV)774 0545V)046727087908188599070 0.8u )0 04551E+01545539127 0.37714118820259 2004447485200 0.75014094790259 2004447376735 0260342744631308 36.6337369585 0.27913742611305 20045e0329306 0.23212651731308 36.6337310713 0.75013527f11308 36.6337297216 0.23212537361305 20045e5270495 026034334579E521 28.09.1206767 0.279132.8250257 34.6171154950 0.750122.5172) 5 20046870491041 0)0 0495481301 28.3689025601 0.75012829081301 28.368900608010726034282373E721 28.6739766937E 0.4314265573E721 28.6739567093 0.3774267013E721 28.673954558 0.3778202964786.767604 978780 0.4314254274786.767604 9720334 0.23211570902954 22.11.904774 0.43182486202954 22.11.902466 0.43182485560259 200087886374 0.43182481202954 22.11.8839713 0.377424.0417505 20049.8423601 0.377972 929E521 28.09.812847 0.37749051779399 28.259726203 0.43141957660257 34.2877177789 0.75025125322954 2004444030950 0.23222339650259 200444361494 0.43180958381301 28.3073552152E 0.431419.6677505 20065.5258247 0.2327 878691308 36.673276888 0.43180495372) 0372759977E 0.43149495 0655 2004442681439 0.75027492981301 28.3072531528 0.23220646820259 2004447964378 0.23226023432954 22.11.5844088 0.23226020260259 2000877471428E 0.7501305573E721 28.6738098199 0.75013051930257 34.617925125 0Ortho3040232954 22.-1.1420654 0.75017923881301 28.-1.1788674 0.2321-488681301 28.-1.2884142 0.3777-576981301 36.-225960597 0.-7724596360257 34.-686V3.613 0.2320-771682872 20.053e-40579 0.esesd78on31 78rillou i7118318 78rillou i711831Porin: 468 == CBrilliorunZont Vectmoesd7 18320ratc! 0 pseudopotmeninalis not77 1192Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) W185796 0Orthogionamiactio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W747197E 0Orthogionamiactio /pef-14 ( /peforre978270E4 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W914457E 0Orthogionamiactio /pef-14 ( /peforre978270E4 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W976781 0Orthogionamiactio /pef-14 ( /peforre978270E4 - error( bfore)= 83-14 ( 000E+02) Warnsi:thogionamiactio /pefo1n)= 3830 3343282E+000 0257> 31757 34.-67310fo8.19965686-871873523 28.635313859(697.es:1531888384238 46.199eV)774 0545V)046727087908188599070 0.8u )0 04551E+01545590701 0.23214343650257 34.2577567959 0.750142.6681301 28.3079389393 0.75012768481301 28.3689366797 0.27913747930259 2004445342560 0.75012655131308 36.6337310521 0.23212541172) 5 2004687254167 0.75013522172) 5 200468726336 0.23212343760259 2000876242678 0.75012308790259 2004447208951 0.232122.8981301 28.3689072760107260342480920259 2004447062171 0.232128 9032) 5 20046800039741 0)0 0493202954 22.11.7100741 0.75012822269399 28.6647904231 0.75012679527257 34.2739722052E 0.37791674551308 36.6339622243 0.3774267154786.767604 9388 3 0.37782025 01 ( 34.49.8916457E 0.4314245261E00 200878601137E 0.43142394090259 2004448521370107.37792340881301 28.368 435837 0.37782059551308 36.6337938716 0.23272116032) 5 2004687633655 0.75012)09020259 2004447353094 0.23212054882) 06471 871 0.37745123502954 22.11.1.69511 0.377451 979E521 28.09.3860470 0.23222335090259 2004443 35937 0.2327 878691308 36.673 104102 0.377478.4 01 ( 34.49.2549702 0.377478.0281301 28.3072860119 0.75027497 30257 34.6172677962 0.7501 727871305 20045e2551178 0.23226028417505 20049.2074277 0.23226026470259 2000877760347 0.75010487902954 22.11.7736713 0.37789340211305 20045e7 33794E 0.75013051327505 20065.6794695 0275013041832954 22.-1.3544069 0.7501792850E4 3 -6.-1.1452514 0.2321-3.8981301 28.-1.2346602 0.3777-6.3832954 3830 3343282E+000 0257> 31857 34.-67310fo8.28518686-871873523 28.63 0.es:1697.es:1531888384238 46.199eV)774 0545V)046727087908188599070 0.8u )0 04551E+01545628037 0.23214473010259 2004447401965 072603438Wa502954 22.11.7398718 0.750138W0657505 20068.1367267 0.27913742061308 36.6337336246 0.23212659061308 36.6337323247 0.750136.0081301 28.3689286437 0.75013520691308 36.6739286366 0.75013520611305 20045e5275587 0.75013417112) 5 2004680238532 0.232123( 90259 2004447083705 0.232129.4730259 20044400826041072603429.4597505 20065.1049545 0.37710495690259 200444703792 0.37710492417505 20049.7025971 0.75012829181301 28.36890154001072603428263 1308 36.63370 3107 07260342824597505 20065.4816516 0.23227319927257 34.2738427618 0.23222249330259 2004448229789 0.43142243761308 36.6337088160 0.75032244882) 0648053387 0.23272119790259 200444743510 0.431420 2322954 20044474345 0 0.23212052357505 20068.7247089 0.75025127231308 36.633706773 0.43141952322954 2004444669457 0.75071207691308 36.673417615 0.43180143431309 28.6643459816E 0.377969.4790259 200444298203 0.431808 1790259 2004442921548 0.43149499502954 22.11.2749791 0.2322 494 30257 34.6172609661 0.2322 491060257 34.2871781940 0.37789029381301 28.3077817341 0.2322 479432954 22.11.5775131 0.2322 478390259 200444730559 0.43180345050257 34.2578550450E 0.75013053241308 36.6332455462E 0275013040660259 200-374671754 0.75017632712) 7921029795902954 22.11.3054489 0.75020826322954 20044474345 0.377820e2357505 20068.7247089 0.75025127231308 36.6337067732 0.7583717505 20049.70954384238 46.199eV)75V)046725V)046727087908188599070 0.8u )0 0455628037 5590701 0.23214343650257 34.2577567959 050.752768481301 3004447376735 0.75043638409399 2004445370967 0.27212659061308 36.6337370968 0.27913743061308 36.6337330005 07260313743061308 36.6337330005 07.23212509432954 22.11.5389943E 0.23212509432954 22.11.5275671 0.75022509432954 22.11.5275671 0260343343397505 20065.10964541072603429.8372) 5 20046870865141072603429.5672) 5 20046870865141072603429.4597505 2004687072764 02603429.1892954 22.11.7155075 0.750229.1892954 2004447155075 0.75010494981301 20044471291481072603428 0090259 2004448242507 0.37782054297505 28. 9.7934997 0.23232244882) 2004447934996 0.23272115920259 2004447827644 0.23232115920259 2004447827644 0.43532115920259 20065.744549 0.376420 7660259 2004447049897 0.377420 7660259 67604 7049896 0.39Warnsi:tho6.767604 704489 0.43141951700259 2004444802132 0.750111 979E521 2000875468115 0.232arnsi:tho69 200087382388 0.43141951700259 20044428 9773 0.37725125322959 28.6642 26610 0.3722 49379E521 2004442 2665 0.43189029381301 200444234565 0.43169029381301 200444234565 0.3772 49379E521 28.09.1931173 0.3778069379E521 28.09.1931173 0.4312 479432954 36.6337504252E 0.43113051327505 36.6339073935E 0.75013054611305 200-374793801 0275413055372) 676-1.5832017 0.7401-115881301 28.-1.5832023 0.7501-115881301 28.-1.2686406 0.7501-115881301 28.-1.2686406 0.-7724596360257 34.-686V35127231308 36.6337067732 207583717505 200494.3771384238 46.199eV)774 0545V)046727087908188599070 0.8u )0 04551E+01545610347 0.23214348fo1308 36.6337546320107223212845851301 28.3689381197 4232112786430259 82.11.7026920100.23212845851301 28.3689376416 0.23212744511305 20045e0339154107260343634381301 28.3689335355 07260343633381301 28.3079314171 0.75013547611301 28.3079314170 0.75013547611301 28.307925978 0260313547611301 28.307925978 7260343077812954 22.11.77 3119 07260343077812954 22.11.70 9615 0.23283077812954 22.11.70 9615 0.753429.4597505 2004447086679 0.75012679527259 2004447085150 0.75012935297505 20065.1023037 0.23212541172)57 34.6177749627 0.23272110850257 34.6177749627 0.23312)09020259 34.6177686647 0.37792)09020259 34.6177686647 0.43145123502954 200087757228 0.7508195154786.72004447258275 0.37745127527257 34.27370 1411 0.37745120881301 28.36870 1411 0.37745120881301 28.3686 26330 0.232228 5700257 34.1944831559 0.431413.1470259 2000874628174 0.23281951547868 36.673417213 0.75027821481307 34.6172832756 0.2322 479432901 28.3682738150 0.75027492981301 28.3682738149 0.75027679297505 20065.2193096 0.75027679297505 20065.2193096 0.7502 49379E521 20065.2193095 0.75096023611305 20065.1439842 0.75096023611305 20065.1439842 0.75013055057505 20068.9192710E 0.752o3040232954 200-737018640 0.75017922777505 200-737018644 0.7556E922777505 200-736549412 0.7529E922777505 200-736549412 0.37022.11.3054483830 3343282E+000 2 479432957 34.-67310.613 0.2320-771682872 20.053e-40579 0.esesd78on31 78rillo2sd7 18312ratc! 0 pseudopotmeninalis not77 22d7 18312ratc! 0 pseudopotmeninalis not77 2 118314ratc! 0 pseudopotmeninalis not77 24 1192Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) W187979 0Orthogionami8ctio /pef-14 ( /pef290e978270E4 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W792 49 0Orthogionamiactio /pef-14 ( /palle5e978270E4 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W192294 0Orthogionami8ctio /pef-14 ( /pef.37e978270E4 - er 2) bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W995 36 0Orthogionamiactio /pef-14 ( /p20.232978270E4 - er 2) bfore)= 83-14 ( 000E+02) Warnsi:thogionamiactio /pefo1n)= 3830 3343282E+000 0257> 30957 34.-67310fo6374036986-871873523 28.23 313909(697.es9 2008207efo18 46.199eV)774 05474 0542943908188599070 0.8u )0 04551E+015451E+0154 0.27914244327505 20065.153912 0.232712 8481301 14.287038967 0200013522172) 9 0.3689335355 07023413742061308 26.6337369585 0852012679527208 39.6337330005 072.7503634381301 26.6337369585 0.27503634381301 26.6337369585 0595713520691308 99.6337330005 07595713520691308 99.6337330005 074302129.60902 5 24045e5275587 0362013417112) 9 20.11.70 9615 0279 5743269354 200444234565 020.755743269354 560444234565 020.755743269354 560444234565 02377451 3269354 52.11.7398718 3145112786430253 0311.7398718 3145132786430253 0311.7398718 0.75010484597505 20311.7398718 728.3149495 0654 20044485213701724312228 5700257 860444234565 43145025127231301 2000876242678 00006722339650259 200 017975181 1.37725125322954 20008776 7838 1.37365125322954 20008776 7838 6.37002 49379E559 2004447258275 2032008 49379E559 5904447258275 2032000 49379E559 5904447258275 49923272546790268 20045e03391541480ef.arnsi:tho69 200087382388 7E+0007821481307 8504442681439 0.2301 727871305 48.3072531528 0.75027492981301 26.6739589522E 0.98796676820259 2004447083705 .4365180496920259 12.11.904774 37789820496920259 12.3682738150 +007789345050255 2404448229789 8708203055372) 66.6337369585 8708193055372) 66.6337369585 3700.277923297505 28.3682738149 34 0.313055372) 7 0O-736549412 8673141922777505 508-736549412 8673121922777505 508-736549412 .31610111 979E5-7 200087710fo6374036986-871873523 28.22 313909(697.es9 400758384238 46.199eV)774 05474 0542943908188599070 0.8u )0 04551E+015451E+0154 0.27914244327505 20065.153912 66orre92 8481301 28.6337504252E 0 0.213742061308 38.3689045119 0 0.213742061308 38.3689045119 38232129.9581307 34.3689045119 38232129.9581307 34.3689045119 38232129.9581307 34.3689045119 3435012786430256 200878601137E 3435012786430256 200878601137E 3435012786430256 200878601137E +05013520611303 0.11.7398718 3175955743269354 41211.7398718 3175955743269354 41211.7398718 3175925743269354 41.11.7398718 3115013417112) 0 +211.7398718 3115033417112) 0 +211.7398718 3115033417112) 0 +211.7398718 0ef.791841930257 7004447086679 0.775020 7660259 66.633706773 5016725127231301 900444731 811 5016725127231301 900444731 811 5016695127231301 900444731 811 56034228 5700257 80068.7718664 56031628 5700257 80068.7718664 68659027492981359 20311.7398718 68659027492981359 20311.7398718 68659057492981359 20311.7398718 43169141346412957 3904447258275 43169151346412957 3904447258275 40.230111 979E524 22065.2193096 0504549495 0655 4004444802132 0504539495 0655 4004444802132 0504529495 0655 4004444802132 4383222119381354 20046870865141 4383182119381354 20046870865141 4383182119381354 20046870865141.3775027055372) 6+211.7398718 .3775487055372) 6+211.7398718 .3775017055372) 6+211.7398744 0.0.213922777505 44911.7398744 0.01017637820259 44911.7398744 0.01613922777505 44911.7398744 25318624596360257 700087410fo6374036986-871873523 28.23 313909(697.es9 486774384238 46.199eV)774 05474 0542943908188599070 0.8u )0 04551E+015451E+0154 0.27914244327505 20065.153912 6.23214340181301 28.3689381197 0.23212845851301 28.3689381197 0.23212845851301 28.3689376416 0.23212744511305 20045e0339154107260343634381301 28.3689335355 07260343633381301 28.3079314171 0.75013547611301 28.3079314170 0.75013547611301 28.307925978 0260313547611301 28.307925978 72603123( 90259 22.11.77 3119 07260343077812954 22.11.70 9615 0.232129.6590259 2004447086679 0.75012935700259 2004447086679 0.75012935700259 2004447085150 0.75012935297505 20065.1023037 0.232127.8250257 34.6177749627 0.23272110850257 34.6177749627 0.23312)09020259 34.6177686647 0.37132)09020259 34.6177686647 0.43145127990259 200087757228 0.75145127990259 2004447258275 0.37771954960257 34.27370 1411 0.37825125322954 28.36870 1411 0.37241951700259 20.3686 26330 0.23231951700259 20.3686 26330 0.431413.1470259 2000874628174 0.23782025 01 68 36.673417213 0.75841951700259 34.6172832756 0.232801.3711305 28.3682738150 0.75029495 0655 28.3682738149 0.75027494511301 28.3682546406 0.75027494511301 28.3682546406 0.75189029381301 20065.2193095 0.75029495 0655 20065.1439842 0.75019495 0655 20065.1439842 0.75013051327505 20068.9192710E 0.75623040232954 200-737018640 0.775o3040232954 200-737018612 0.7512E922777505 200-736549412 0.750131.0112)05 200-736549412 0.3321392277750483830 3343282E+000 2 479432957 34.-67310fo6374036986-871873523 28.24 313909(697.es9 0.3412384238 46.199eV)774 05474 0542943908188599070 0.8u )0 04551E+015451E+0154 0.27914244327505 20065.153912 6.23214343090259 200444737167 28.73428 0090208 36.3079314170 0)0 5743269399 28.6645367131 0.23212762381301 28.30793 5516 0.23212650611305 20045e028 214 0.23213520691308 34.287728 214 0.23212348960257 34.2877277123E 0.23212727530259 200444527086 107260343345820259 200444709336 0.232129.7520259 200444709336 0.232129.7520259 200444704mi47 0.37710495760257 34.2877047258 0.23210494981301 28.3689045119 0.75010494981301 28.3689045119 0.75012494391301 28.3689014959 0.75012826779399 28.2598279564 0.23610484597505 2004448279558 0.23242243761308 2004448076922E 0.37226028417557 34.6178061456 0.25672110850257 28.3077700632E 0.35072110850257 28.368741829 0.43132)09020259 20065.7418287 0.37771954960257 20065.7175539 0.75025125291308 36.673681762 0.43141951700259 2004444618475 0.23225125322959 2000871.06296 0.23227492981359 200087381419 0.431111 979E525 20045e296772 0.43127492981357 34.1942741142 0.752208 1790255 20065.2633112 0.7552 491060257 32.11.26331 8 0.43149491432954 22.11.1973027E 0.37799491432954 22.11.1973027E 0.37796023611305 20045e0954878 0.23266023611305 20045e0954878 0.75096023611305 2 0379316079 0.75113055372) 7923+i9227 0Ort853055372) 7923+i926 0.7 0.-1.0112) 792110596 0.1301-3.018786.7676-1.2629443 0.3777-6.3832954 3830 3343282E+000 0257> 31057 34.-67310.613 0.2320-771682872 20.053e-40579 0.esesd78on31 78rillo2 118316ratc! 0 pseudopotmeninalis not77 26 118316ratc! 0 pseudopotmeninalis not77 2 i7118318 78rillo28 1192Vmratc! 0 pseudopotmeninalis not784p diaieedformattcd_filename: ./perm/C.cpp 0 inputpsi filename: ./perm/ diamond-dos8bmovecs Warnsing- Orthogionamiactio /peforred, spsi,zont: 1 s1 - error( bfore)= 0 93395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) W185796 0Orthogionamiactio /pef-14 ( /pef24re978270E4 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W914457E 0Orthogionamiactio /pef-14 ( /pa23238978270E4 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W792 49 0Orthogionami8ctio /pef-14 ( /pe0295e978270E4 - error( bfore)= 838287 -603 ( 28.633998E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W177 40E 0Orthogionamiactio /pef-14 ( /pe55318978270E4 - er 2) bfore)= 83-14 ( 000E+02) Warnsi:thogionamiactio /pefo1n)= 8287 -6: Lagrange Multiplier tolamince 10fo6374036986-871873523 28.25 313909(697.es9 657531384238 46.199eV)774 05474 0542943908188599070 0.8u )0 04551E+015451E+0154 0.27914244327505 20065.153912 0764214343090259 200444737167 2200913747930240 34.6172832756 0.18512744511305 0586172832756 0.18512744511305 0586172832756 0575913675732954 900444709336 3044212727530255 20.11.5275671 0945072117530255 34.2877153907 1orre612727530259 1312877153907 1orre612727530259 1312877153907 1or35012494391359 12.11.7100741 06+0502826779399 2004687633655 06+0502826779399 2004687633655 0035572110850257 38.6739766937E 0.25013417112)57 30065.2633112 933212208 1790257 08.36890060801933212308 1790257 08.3689006080198357792340881306 0.3077700632E 8524012674551304.0893077700632E 8524012674551304.0893077700632E 5375027492981323.2393077700632E 5308796676820223.21.09.812847 3072642243761308 62.368741829 01632221130o1308 36.6337370968 01632521130o1308 36.6337370968 0091441951700259 0.3689335355 68445027492981359 28.30793 5516 42603427492981351.62.3682738150 3970817 878691308 8004448279558 34.3777 878691308 44.49.2549702 0541132)09020255 50311.7398718 30465772)09020255 22.11.77 3119 2.332189345050255 78611.77 3119 2.332169345050255 78611.77 3119 2..7 1824862029 5 2004687254167 8377226023890259 02.11.7398718 8377246023890259 02.11.7398718 90353180055372) 62.11.26331 8 90353080055372) 62.11.26331 8 314077-248087818 30411.26331 8 31405o3040232958 30411.2633143 51or1890293813-9 11 79210297959240072690293813-6 20.-67310fo8.28518686-871873523 28.26 313909(697.es9 0.771384238 46.199eV)774 05474 0542943908188599070 0.8u )0 04551E+015451E+0154 0.27914244327505 20065.153912 0856313743061348 36.11.26331 8 3143342744631308 36.6337323247 0.75012768481354 9146337323247 0.75012768481354 9146337323247 0407713520691308 40045e0339154107.75243340902954 2004447376735 2872612762381301 22.11.263954 28.36850E4 1 =133 ( -0420000E+02) W914457E 0Orthogionamia.63 06480532417112)57 30065.2633112 933212208 1790257 08.3689006075013051327505 432954 22.1155 68445027492981359 28.30793 5516 42603427492981351.62.3682738150 3970817 878691308 8004448279558 34.3777 878691308 44.49.2549702 0541132)09020255 )0 0455126172832756 05773718 3046577233655 0.75043040232958 3046577223655 0.75043040232958 3045387653094 0.232808 8090259 2045377083705 .4323280040232958 3043-73673705 .43232424.0417505 2000818258247 0.24212652390259 2000818278247 0.24212652390259 2000387884143 0.232251 3269354 5290492193095 0.232261130o1308 36.6199035355 684450921130o1308 36.45771 5516 426034011 979E5-7 2004577175516 426034011 979E5-7 206911.398718 43169110492417505 2069049881439 0.23017055372) 6+38279781940 0.302129.8990259 2077057938726 0. 9141023890259 02.45165.153912 9132480920259 2033068.3153912 9122652390259 203ina6229789 8708.43051327505 36.773956709 0.7 057492981359 2863370 331 8 3140750492981359 2863370 531 8 3140750492981359 2817624944406 0.750111 979E524 2217624944406 0.750111 979E524 228455703717505 2004920 7660259 668455691717505 2004920 7660259 662731E+09070 0.36.6337067732 2731E459070 0.36.633706774551E74444153912 3141957660257505 177614153912 3192214340181301 28.3689381197 0.23217744631308 36.6334 085 0.27913742611305 20045e7323247 0.75012768481354 9146337323247 0405013527f32954 900444709336 3044212727530255 20.11.7053376 0.45090348960257 34.21.263954 28.36850E4 1 =133 ( -0420000E+02) W914457E 0Orthogionamia.63 06480532417112)57 30065.2633112 933212208 1790257 08.3689006075013051327505 432954 22.1155 68445027492981359 28.30793 5516 42603427492981351.62.3682738150 3970817 878691308 8004448279558 34.3777 878691308 44.49.2549702 0541132)09020255 )0 0455126172832756 05773718 3046577223655 0.75043040232958 3046577229789 8775043040232958 3045387550450E 0.232808 8090259 2045377633655 0.73280040232958 3043-72 531 8 31232428 8090259 2040818258247 0.24212652390259 2000818258247 0.24212652390259 2000387884143 0.232251 3269354 5290499931173 0.232261130o1308 36.6199047089 0.750221130o1308 36.4577223655 0.734011 979E5-7 2004577223655 0.734011 979E5-7 206911.398718 43169110492417505 2069049946406 0.75017055372) 6+38279018640 0.302129.8990259 20770579.153912 9141023890259 02.4516030950 0. 9132480920259 2033068.3153912 9122652390259 203ina6260347 0.75043051327505 36.7739598146 0.75013492981359 2863370 49412 8673120492981359 2863370 331 8 3140750492981359 2817624944406 0.750111 979E524 2217624944406 0.750111 979E524 228455736717505 2004920 7660259 668455710fo826488418920 7660259 6627315479070 0.36.6337067732 27315409070 0.36.633706774551E744449412 86 3141957660257505 1776149412 86 3192214340181301 28.3689381197 0.23218744631308 36.6338055385 0.27913742611309 2004447323247 0.75012768481354 9146337323247 0405212541111305 20045e028 214 0.23213520691308 34.2673189943E 0.24007821481307 85.2877153907 1orre612727530259 1312877153907 1orre612727530259 1312877153907 1or35012494391359 12.11.7100741 06+0502826779399 2004687633655 06+0502826779399 2004687633655 0035572110850257 38.6739745119 0.75013417112)57 30065.2645119 0.75013417112)57 3006538061456 0.212308 1790257 08.3689020334 0.23292340881306 0.3077720334 0.23292340881306 0.3077700632E 8524012674551304.0893077700632E 5375027492981323.23930777 1411 0.38796676820223.21.09.81 1411 0.38796676820223.21.3687433655 0.750221130o1308 36.6337370968 01632521130o1308 36.6337340968 01632521130o1308 36.3689347089 0.75027492981359 28.30793 5516 42603427492981351.62.3682776153 0.2327 878691308 8004448279558 34.3777 878691308 44.49.2579558 34.3777 878691308 44.11.7331528 0.75772)09020255 22.11.7798718 30462189345050255 78611.7717341 0.23269345050255 78611.77 3119 2..7 1824862029 5 2004687254167 8377226023890259 02.11.7398718 8377246023890259 02.11.7360347 0.75080055372) 62.11.26331 8 90353080055372) 62.11.26331 8 314077-248087818 30411.26331 8 31405o3040232958 30411.2660597 0.-77290293813-9 11 7921060597 0.-77290293813-9 11.26 0-40579 0.ese6-871873523 28.26 654909(697.es9 0.771384238 46.134eV)774 05474 054294390818839eV)774 05474 054294551E+015.153912 0.27914244327505 20065.153912 085631374307 2 i7118318 78rillo28 1192Vmratc! 0 pseudopotmeninalisecs Warnsing- Orthogionamiactio /peforred, spsi30cs Warnsing- Orthogionamiactio /peforred, spsi3 not78orrssible E2943?:0E4 1d decomposiier tthe443number of columns (np_k processors) must be i tthe 830 ( 1 ...nz=91463373232222222222223 ) 1 s1 - rred, bfore)= 0 9339NB =146337323222222222222 4 re)= equ 0.1463373232222222222223395E-03 ( -04 1998E+02) 866Error(afnte)= 0.142109E-13 ( -0420000E+02) W185796 0Orthogionamiactio /pef-14 ( /pef24re978270E4 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 0E4 1 =133 ( -0420000E+02) W914457E 0Orthogionamiactio /pef-14 ( /pa2323897827042 298 - error( bfore)= 83-14 ( 000E+02) Warnsi:thogionamiactio /pefo1n)= 3830 3343282E+000 0257> 31757 34.-67310fo8.19965686-87ctio /pef-14 ( /pe0295e9782701776060a smaller timeE+02p99eV)774 +Gram-Schmidt be -60 89408error(:name: ./perm 0E4 1 =133 ( -0420000E+02) W976781 0Orthogionamiactio /pef-14 ( /peforre978270E56 334 - error( bfore)= 838287 -603 ( -04 1988E+02) 89408error(afnte)= 38287 - 0.27914244327505 20065.153912 0764214343090259 200444737167 2200913638409399 2001+02) 685 0.27913742611308 36.6337323247 0.75012768481354 9146337323247 04050136.0011305 20045e028 214 0.23213520691308 34.287728 214 0.23212348960257 34.2877214959 0.73212727530259 200444527086 107260343345820259 200444709336 0.232129.7520259 200444709336 0.232129.7520259 200444704mi47 0.37710495760257 34.2877047258 0.23210494981301 28.3689045119 0.75010494981301 28.36890154041 0)0 2494391301 28.3689067098 0.43142826779399 28.2598279564 0.23610484597505 2004448279558 0.23242243761308 2004448076922E 0.37226028417557 34.6178061456 0.25672110850257 28.3077689006075035072110850257 28.3687689006075035072110850257 28.35.7418287 0.37771954960257 20065.7176153 0.23225125291308 36.6736875539 0.75025125291308 36.4444718475 0.232250 7660259 668a622884143 0.232278 8090259 2004307218475 0.232111 979E525 20045e297213 0.75027492981357 34.194277213 0.75027492981357 34.65.2633112 0.7552 491060257 32.11.2546406 0.75029491432954 22.11.1931173 0.37799491432954 22.11.1917341 0.23296023611305 20045e0904257E 0.43166023611305 20045e0 531 8 3145096023611305 2 0379498718 .3775013055372) 7923+i9227 0Ort853055372) 7923073935E 0.750.-1.0112) 792110596 0.1301-3.018786.7676-1.2629443 0.3777-6.3832954 3830 384142 0.3777257> 31057 34.-6700.es:1697.es:0-771682872 20.053e-90579 0.esesd78on31 354561 78rillo2 .7508316ratc! 0 pseudopotmeninalis49412 86 26 118316ratc! 0 ps.153912 66alis not790259 200444737167 2200930638409399 2001+02045967 0.27913742061309376416 0.6416 0.27913743061308 36.6337330005 07260313743081301 28.3689335355 07260343633381301 28.3079314171 0.75013547611301 28.3079314170 0.75013547611301 28.307925978 0260313547611301 28.307925978 7260343077812954 22.11.77 3119 07260343077812954 22.11.70 9615 0.23283077812954 22.11.70 9615 0.753429.4597505 2004447086679 0.75012679527259 2004447085150 0.75012935297505 20065.1023037 0.23212541172)57 34.6177749627 0.23272110850257 34.6177749627 0.23312)09020259 34.6177686647 0.37132)09020259 34.6177686647 0.43145127990259 200087757228 0.75145127990259 2004447258275 0.37771954960257 34.27370 1411 0.37825125322954 28.3687 26330 0.232228 5700257 34.3687 86330 0.232228 5700257 34.3686 6772 0.431413.1470259 2000874660121 0.23282025 01 68 36.6734128174 0.23727821481307 34.6172832756 0.2322 479432901 28.368274565 0.43169495 0655 28.368274565 0.43169495 0655 28.36825331 8 0.43147679297505 20065.2131528 0.7502 49379E521 20065.21331 8 0.45096023611305 20065.1439842 0.75096023611305 20065.1498146 0.75013051327505 20068.9192710E 0.75623040232954 200-737018640 0.775o3040232954 200-737098744 0.0162E922777505 200-736529443 0.377131.0112)05 200-736529443 0.377131.0112)05 2030 3331 8 3140 2 479432957 34.-67313909(697.es96-871873523 28.24 303909(697.es9 0.3412384238 46.1299070 0. 78rillo2sd7 78rillinalis 0.27914244327505 2006030950 0. 6.23214343090259 200444737167 28.7331638409399 2001+0708.367 0.2791374206130 0.6416 0.6416 0.23212744511305 20045e0339154107260343634381307 34.3689045119 38232129.9581307 34.3689086366 0.75012786430256 200878601137E 3435012786430256 200878601137E 3435012786430256 200878601137E +05013520611303 0.11.7398718 3175955743269354 41211.7398718 3175955743269354 41211.7398718 3175925743269354 41.11.7398718 3115013417112) 0 +211.7398718 3115033417112) 0 +211.7398718 3115033417112) 0 +211.7398718 0ef.791841930257 7004447048718 0ef.791841930257 7004447038718 0ef.791841930257 7004404448718 0ef.725127231301 900444731 811 5016695127231301 900444732 811 5016695127231301 90068.7718664 56031628 5700257 80068.7660121 0.23227492981359 20311.7358275 43169127492981359 20311.7358275 43169127492981359 20311.7398718 68659057492981359 2031447298718 68659051346412957 3904447238718 68659051346412957 3904444802132 0504539495 0655 4004444862132 0504539495 0655 4004444862132 0504539495 0655 40046870331 8 0.43222119381354 20046870331 8 0.43222119381354 20046870865141 4383182119381354 2004687098718 .3775487055372) 6+211.7398718 .3775487055372) 6+211.7398718 .3775017055372) 6+211.7318640 0.71017637820259 44911.7318640 0.71017637820259 44911.76331 8 3140713922777505 44911.6549412 .316101-871873523 28.23 3898744 25318624596360257 700087413829(697.es: 486774384238 46.7085070 0.8u )0 04551E+01865070 0.8u )0 04551E+01885070 0.8u )0 0455 20065.153912 6.2321434017 2 i7118318 78 20----------------- c ime i tsec 78 prologue 0 28. 90708.5.721587020257 mai tloop 0 28. .2683771a62278 20047 epilogue 0 28. 5039284906387isec047 tot 0.146337 28. .261332145800400c047 20------------------------------- Time sp 200d67 g58130FFTs 28. 468 321 37398c047 0d6t products 28. .037711355444720c047 0geodesic 28.+02) 153955 07exch30 l000E+0 28.10138491.77481934eV)0ctio loc 0.-03 ( -04 1998s 28.8791856)0c8076144909085 0non-loc 0.-03 ( -04 1998s 28. .655022747798920c047 0hartre371604 1998s 28.+0116-1.638544296c047 0structure faror( b 28. .77710611097-635c047 0mask 1 and pack 1 28. 46472700.9444763c047 200000>>> JOB COMPLETED00000AT Sun Sep383504:36:37626 <<<401Task ime b c 28. 841332 b wall 28. .26133578 2020045e033911111111111111111111111NWChem I-603 Module20045e033911111111111111111111111------------------- Summary of alloc 8270glob 0.arrays ----------------------------------- No aroive0glob 0.arrays 3911111111111111111111111GA St000stics0E4 process11110 3911111111111111111111111------------------------------ 3911111cre 82111destroy 0get911111603 acc sc r 0g840 r re d&inc c 0ls 28. 011111111011111111011111111011111111011111111011111111011111111011111 number of processes/c 0l.+02)e5391+02)e5391+02)e5391+02)e5391+02)e539 byte btot 0:1111111111111+02)e5391+02)e5391+02)e5391+02)e5391+02)e5391+02)e539 byte brem604:111111111111+02)e5391+02)e5391+02)e5391+02)e5391+02)e5391+02)e539 Max mem6ry c sum270E4 1GA by this process:101byte 3911111111111111111111111111111111ACKNOWLEDGEMENT 3911111111111111111111111111111111--------------- 391111111111Please use the follow 1 acknowledgem 200w0 re appropri 821 391111111111E4 1results obtai 270with1NWChem: 391111111111High P076421ance Com603000E+ 0.Chem0stry Group, "NWChem, A 391111111111Com603000E+ 0.Chem0stry Package1E4 1Par 0lel1Com603ers,1 391111111111Vers0E+05.1.1" (2008), Pacific Northw4432N000E+ 0.Laboraor(y, 391111111111Richland, Wash 1 tE+096352-8609, USA. 3911111111111111111111111111111111111CITATION 3911111111111111111111111111111111111-------- 3911111111Please use the follow 1 ci3000E+0w0 n160blish 1 1results 3911111111obtai 270with1NWChem: 3911111111E. J. Bylaska, W. A.1de Jong, N. Govind, K. Kowalsk , T. P. St