argument 1 = diamond-fcc.nw argument 2 = -np argument 3 = 4 ============================== echo of input deck ============================== title "Diamond 2 atom fcc cell - geometry and unit cell optimization" echo permanent_dir ./perm5 scratch_dir ./scratch start diamondfcc memory 1950 mb #**** Enter the geometry using fractional coordinates **** geometry center noautosym noautoz print system crystal lat_a 2.500d0 lat_b 2.500d0 lat_c 2.500d0 alpha 60.0d0 beta 60.0d0 gamma 60.0d0 end C 0.00000d0 0.00000d0 0.00000d0 C 0.25000d0 0.25000d0 0.25000d0 end set includestress .true. # option tells driver to optimize the unit cell set nwpw:zero_forces .true. # option zeros the forces on the atoms--> only lattice parameters optimized 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 end #3x3x3 k-point mesh nwpw monkhorst-pack 3 3 3 end set nwpw:cif_filename diamondfcc333.opt driver; clear; maxiter 40; end; task band optimize ignore #5x5x5 k-point mesh nwpw monkhorst-pack 5 5 5 end set nwpw:cif_filename diamondfcc555.opt driver; clear; maxiter 40; end; task band optimize ignore #7x7x7 k-point mesh nwpw monkhorst-pack 7 7 7 end set nwpw:cif_filename diamondfcc777.opt driver; clear; maxiter 40; end; task band optimize ignore #9x9x9 k-point mesh nwpw monkhorst-pack 9 9 9 end set nwpw:cif_filename diamondfcc999.opt driver; clear; maxiter 40; end; task band optimize ignore #11x11x11 k-point mesh nwpw monkhorst-pack 11 11 11 end set nwpw:cif_filename diamondfcc111111.opt driver; clear; maxiter 40; end; task band optimize ignore ================================================================================ Northwest Computational Chemistry Package (NWChem) 5.1.1 -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999, 2000, 2001, 2002, 2003, 2004, 2005, 2006, 2007, 2008, 2009, 2010 Pacific Northwest National Laboratory, Battelle Memorial Institute. >>> All Rights Reserved <<< DISCLAIMER ---------- This material was prepared as an account of work sponsored by an agency of the United States Government. Neither the United States Government nor the United States Department of Energy, nor Battelle, nor any of their employees, MAKES ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. LIMITED USE ----------- This software (including any documentation) is being made available to you for your internal use only, solely for use in performance of work directly for the U.S. Federal Government or work under contracts with the U.S. Department of Energy or other U.S. Federal Government agencies. This software is a version which has not yet been evaluated and cleared for commercialization. Adherence to this notice may be necessary for the author, Battelle Memorial Institute, to successfully assert copyright in and commercialize this software. This software is not intended for duplication or distribution to third parties without the permission of the Manager of Software Products at Pacific Northwest National Laboratory, Richland, Washington, 99352. ACKNOWLEDGMENT -------------- This software and its documentation were produced with Government support under Contract Number DE-AC05-76RL01830 awarded by the United States Department of Energy. The Government retains a paid-up non-exclusive, irrevocable worldwide license to reproduce, prepare derivative works, perform publicly and display publicly by or for the Government, including the right to distribute to other Government contractors. Job information --------------- hostname = seattle-1 program = nwchem date = Sat Sep 11 16:13:56 2010 compiled = Fri_Aug_20_12:08:24_2010 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = Development input = diamond-fcc.nw prefix = diamondfcc. data base = ./perm5/diamondfcc.db status = startup nproc = 4 time left = -1s Memory information ------------------ heap = 63897601 doubles = 487.5 Mbytes stack = 63897601 doubles = 487.5 Mbytes global = 127795200 doubles = 975.0 Mbytes (distinct from heap & stack) total = 255590402 doubles = 1950.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = ./perm5 0 scratch = ./scratch NWChem Input Module ------------------- Diamond 2 atom fcc cell - geometry and unit cell optimization ------------------------------------------------------------- !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 0.00000000 0.00000000 0.00000000 2 C 6.0000 0.72168784 1.25000000 0.51031036 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.165 1.250 0.000 > a2=< 0.000 2.500 0.000 > a3=< 0.722 1.250 2.041 > a= 2.500 b= 2.500 c= 2.500 alpha= 60.000 beta= 60.000 gamma= 60.000 omega= 11.0 reciprocal lattice vectors in a.u. b1=< 1.536 -0.768 0.000 > b2=< 0.000 1.330 0.000 > b3=< -0.543 -0.543 1.629 > Atomic Mass ----------- C 12.000000 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 C | 1 C | 2.89304 | 1.53093 ------------------------------------------------------------------------------ number of included internuclear distances: 1 ============================================================================== Deleted DRIVER restart files NWChem Geometry Optimization ---------------------------- Diamond 2 atom fcc cell - geometry and unit cell optimization maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 rms cartesian step threshold (xrms) = 0.001200 fixed trust radius (trust) = 0.300000 maximum step size to saddle (sadstp) = 0.100000 energy precision (eprec) = 1.0D-07 maximum number of steps (nptopt) = 40 initial hessian option (inhess) = 0 line search option (linopt) = 1 hessian update option (modupd) = 1 saddle point option (modsad) = 0 initial eigen-mode to follow (moddir) = 0 initial variable to follow (vardir) = 0 follow first negative mode (firstneg) = T apply conjugacy (opcg) = F source of zmatrix = ------------------- Energy Minimization ------------------- INCLUDING STRESS !!!!!!!!!!!!!!!! Using diagonal initial Hessian The initial hessian 1 2 3 4 5 6 7 8 1 8.3697 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 11.1596 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 7.4397 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 8.3697 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 11.1596 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7.4397 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 9 10 11 12 13 14 15 9 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 11 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000 12 0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 13 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 14 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000 15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 -------- Step 0 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 0.00000000 0.00000000 0.00000000 2 C 6.0000 0.72168784 1.25000000 0.51031036 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.165 1.250 0.000 > a2=< 0.000 2.500 0.000 > a3=< 0.722 1.250 2.041 > a= 2.500 b= 2.500 c= 2.500 alpha= 60.000 beta= 60.000 gamma= 60.000 omega= 11.0 reciprocal lattice vectors in a.u. b1=< 1.536 -0.768 0.000 > b2=< 0.000 1.330 0.000 > b3=< -0.543 -0.543 1.629 > Atomic Mass ----------- C 12.000000 library name resolved from: compiled reference NWCHEM_NWPW_LIBRARY set to: < /home/bylaska/nwchem-releases/nwchem/src/nwpw/libraryps/> ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Sat Sep 11 16:13:56 2010 <<< ================ input data ======================== library name resolved from: compiled reference NWCHEM_NWPW_LIBRARY set to: < /home/bylaska/nwchem-releases/nwchem/src/nwpw/libraryps/> Generating 1d pseudopotential for C Generated formatted_filename: ./perm5/C.cpp random planewave guess, initial psi: diamondfcc.movecs - spin, nalpha, nbeta: 1 4 0 input psi filename:./perm5/diamondfcc.movecs Warning - Orthogonalization perform----1nrlow first negativex8 9 error(bem--e)=.510343868E+> (.510345613E+>1)vex8 9 error(afs ) 0.100077636E- (.510400 E+>1)vning - Orthogonalization perform----1nrlow first negat2vex8 9 error(bem--e)=.510347670E+> (.510345233E+>1)vex8 9 error(afs ) 0.100033227E- (.510400 E+>1)vning - Orthogonalization perform----1nrlow first negat3vex8 9 error(bem--e)=.510344046E+> (.510345595E+>1)vex8 9 error(afs ) 0.100888178E- 5 (.510400 E+>1)vning - Orthogonalization perform----1nrlow first negat4vex8 9 error(bem--e)=.510344907E+> (.510345509E+>1)vex8 9 error(afs ) 0.100888178E- 5 (.510400 E+>1)vning - Orthogonalization perform----1nrlow first negat5vex8 9 error(bem--e)=.510343060E+> (.510345694E+>1)vex8 9 error(afs ) 0.100888178E- 5 (.510400 E+>1)vning - Orthogonalization perform----1nrlow first negat6vex8 9 error(bem--e)=.510344560E+> (.510345344E+>1)vex8 9 error(afs ) 0.100077636E- (.510400 E+>1)vning - Orthogonalization perform----1nrlow first negat7vex8 9 error(bem--e)=.510357413E+> (.51034489 E+>1)vex8 9 error(afs ) 0.100000 E+>0 (.510400 E+>1)vning - Orthogonalization perform----1nrlow first negat8vex8 9 error(bem--e)=.510349908E+> (.510345009E+>1)vex8 9 error(afs ) 0.100444089E- (.510400 E+>1)vning - Orthogonalization perform----1nrlow first negat9vex8 9 error(bem--e)=.510346617E+> (.510345338E+>1)vex8 9 error(afs ) 0.100355271E- (.510400 E+>1)vning - Orthogonalization perform----1nrlow first nega 9 error(bem--e)=.510347772E+> (.510345223E+>1)vex8 9 error(afs ) 0.100000 E+>0 (.510400 E+>1)vning - Orthogonalization perform----1nrlow first nega1ivex8 9 error(bem--e)=.510343463E+> (.510343434E+>1)vex8 9 error(afs ) 0.100355271E- (.510400 E+>1)vning - Orthogonalization perform----1nrlow first nega 2vex8 9 error(bem--e)=.510349904E+> (.510345010E+>1)vex8 9 error(afs ) 0.100444089E- (.510400 E+>1)vning - Orthogonalization perform----1nrlow first nega13vex8 9 error(bem--e)=.510345646E+> (.510345435E+>1)vex8 9 error(afs ) 0.100077636E- (.510400 E+>1)vning - Orthogonalization perform----1nrlow first nega14vex8 9 error(bem--e)=.510350784E+> (.510344922E+>1)vex8 9 error(afs ) 0.100355271E- (.510400 E+>1)v- Fd tru perfosin pe mber of stecal , i in used 4vecal , i i gri (: x x 4vecarallmanifpp - O (: hil oft mion s: b3= < 0.000 2.54.724 .100000 > <3 1.536364gat2.362 .130857 > iprocal la:=< 1.536 -0.000 2.543 1> < 0.768 0.030 0.543 1> <3 0.000 2.500 1.330 > b3=tice ve: <=2.54.724 .1 4.724 .1 4.724 ha= 60.000 beta= 60.000 gamma= 60.000 omevedume(: 74.6vex8 ld_ncppomion : cutdius 4873. 0. itst8vex8 e lung=33079174723 blouin zone sa: b3=ber of stee samnt op 4 wet to 0.100074 .ks 0.0003330.0003330.0003330>, k 0.00025-0.0004430.000181> wet to 0.100074 .ks 0.000 2.5003330.0003330>, k 0.-0025-0.0004430.000362> wet to 0.100074 .ks 0.-003330.0003330.0003330>, k 0.768 0.0004430.000 > wet to 0.100074 .ks 0.0003330.000 2.5003330>, k 0.0005120.000 2.500362> wet to 0.100074 .ks 0.000 2.500 1.3003330>, k 0.000 2.500 1.300 > wet to 0.100074 .ks 0.0003330.000 2.-003330>, k 0.0005120.000 2.768 24> wet to 0.100074 .ks 0.0003330.-003330.0003330>, k 0.000 0.-004430.000 > wet to 0.100074 .ks 0.000 2.5003330.-003330>, k 0.-0025-0.0004430.768 24> wet to 0.100074 .ks 0.0003330.5003330.-003330>, k 0.00025-0.0004430.-00905> wet to 0.100074 .ks 0.0003330.5003330.100000 >, k 0.00025-0.0004430.-00362> wet to 0.100074 .ks 0.000 2.5003330.100000 >, k 0.-0025-0.0004430.768181> wet to 0.100074 .ks 0.0003330.-003330.000000 >, k 0.000 0.-004430.000000> wet to 0.100074 .ks 0.0003330.000 2.500000 >, k 0.0005120.000 2.768181> wet to 0.100037 .ks 0.000 2.500 1.300000 >, k 0.000 2.500 1.300000 cutational Chegri s: b3=dionst cutoff= 700 1.ffo 0.16x0.16x0.16( 1875 e gus 1875 ptwo ask)vex8 e gufn 1 cutoff= 350 1.ffo 0.16x0.16x0.16( 751 e gus 751 ptwo ask)vex8 e gufn 2 cutoff= 350 1.ffo 0.16x0.16x0.16( 7330e gus 7330ptwo ask)vex8 e gufn 3 cutoff= 350 1.ffo 0.16x0.16x0.16( 7300e gus 7300ptwo ask)vex8 e gufn 4 cutoff= 350 1.ffo 0.16x0.16x0.16( 7330e gus 7330ptwo ask)vex8 e gufn 5 cutoff= 350 1.ffo 0.16x0.16x0.16( 751 e gus 751 ptwo ask)vex8 e gufn 6 cutoff= 350 1.ffo 0.16x0.16x0.16( 7300e gus 7300ptwo ask)vex8 e gufn 7 cutoff= 350 1.ffo 0.16x0.16x0.16( 7300e gus 7300ptwo ask)vex8 e gufn 8 cutoff= 350 1.ffo 0.16x0.16x0.16( 7300e gus 7300ptwo ask)vex8 e gufn 9 cutoff= 350 1.ffo 0.16x0.16x0.16( 7300e gus 7300ptwo ask)vex8 e gufn 10 cutoff= 350 1.ffo 0.16x0.16x0.16( 7330e gus 7330ptwo ask)vex8 e gufn 11 cutoff= 350 1.ffo 0.16x0.16x0.16( 751 e gus 751 ptwo ask)vex8 e gufn 12 cutoff= 350 1.ffo 0.16x0.16x0.16( 7300e gus 7300ptwo ask)vex8 e gufn 13 cutoff= 350 1.ffo 0.16x0.16x0.16( 751 e gus 751 ptwo ask)vex8 e gufn 14 cutoff= 350 1.ffo 0.16x0.16x0.16( 725 e gus 725 ptwo ask)v aechni latemeters : b3=e lefps 487 508 487 f Nticiouaters 4400 . ometolech =e=0000E-06 (rgy pr) .000100E-06 (dionst )vex8 imum numr 40an pe 11.00> (.5 10 ingy 1.00> ou two) =ergy preculation ===== inpdled Grassman/Stnbfgs mr 40an pe ===== lib >> JOBITERON, AARTED Sat Sep 11 16:13:56 2010 <<< r 40 rgy MinnnnnnnnnDeltaEnnnnnnnDeltaRho C------------------------------ lib >>-5 10 ps ep Chedester mr 40an pe form----1 b3=1 487-009495244500E+>1487-0027518E+> .00043191E+> lib >>-5 10 ps ep Chedester mr 40an pe form----1 b3=2 487-001098217391E+>2487-0040279E-0 0.00055119E-0 lib >>-5 10 ps ep Chedester mr 40an pe form----1 b3=3 487-001126960696E+>2487-0018224E-0 0.00065374E-02lib >>-5 10 ps ep Chedester mr 40an pe form----1 b3=4 487-001136963418E+>2487-0081472E-0 0.00016677E-02lib >> 5 487-001138118731E+>2487-0000>41E-02 0.00019649E-03lib >>-5 10 ps ep Chedester mr 40an pe form----1 b3=6 487-001138482476E+>2487-0028247E-0 0.00037625E-0 b3=7 487-001138499422E+>2487-0021247E-0 0.00015097E-0 b3=8 487-001138500541E+>2487-0075915E-0 0.000825-7E-07vex Enttolech =e ok. r 40an tellsrmtes id.lib >> JOBITERON, AAEND Sat Sep 11 16:13:56 2910 <<< ===== in== inpppomiorf theresults=============== in=v- ber of steasectrpe low up 487.. 1.down 487.. 0> (relatspace) pal = egy Minnnn:87-001138500541E+>24(487-0056925E+>1/)] pal orbis, egy Mi: .1001402173490E+>14( 0.00035034E+>0/asectrpe phartree= egy Minnnn:870009785913778E+> (.5.00024465E+>0/asectrpe pexc-core egy Minnnn:87-003594748786E+>14( 0.-0089869E+>0/asectrpe p)] - egy Minnnn:87-001290021160E+>24(487-0064501E+>1/)] K Fedkinetic egy Min:870008355915989E+>14( 0.00020890E+>1/asectrpe pK FedV_l egy Minnnn:87-001215990529E+>14( 0.-00304 E+>0/asectrpe pK FedV_nl egy Minnnn:87-001565260 doE+> (.5.-0039132E-01/asectrpe pK FedV_H filegy Minn: .1001957182756E+>14( 0.000404 E+>0/asectrpe pK FedV_xc egy Minnnn:87-004686372870E+>14( 0.-0011716E+>1/asectrpe pK FedV_so egy Minnnn:870000000000000E+> (.5.00000000E+> /asectrpe pVil wasCoeff Nt thrn:87-004908746294E+>0 llouin zone samnt op: lib >wet to 0.00074074lib > = 0.0003330.0003330.000333> . = 0.00025-0.0004430.000181> orbis, egy Mie : b3004186084E+> (.5110391eV) occ=10 om004186072E+> (.5110391eV) occ=10 om001581488E+> (.5.40303eV) occ=10 o-001790738E+> (.5-4.873eV) occ=10 llouin zone samnt op: 2lib >wet to 0.00074074lib > = 0.000 2.5003330.000333> . = 0.-0025-0.0004430.000362> orbis, egy Mie : b3003067304E+> (.5369747eV) occ=10 om003067250E+> (.5369746eV) occ=10 om002423595E+> (.536.595eV) occ=10 o-001414612E+> (.5-3.849eV) occ=10 llouin zone samnt op: 3lib >wet to 0.00074074lib > = 0.-003330.0003330.000333> . = 0.-00 0.0004430.000 > orbis, egy Mie : b3003301293E+> (.5369983eV) occ=10 om001551156E+> (.5.40221eV) occ=10 om001018805E+> (.532.772eV) occ=10 o-001305552E-01 (.5-00355eV) occ=10 llouin zone samnt op: 4lib >wet to 0.00074074lib > = 0.0003330.000 2.500333> . = 0.0005120.000 2.500362> orbis, egy Mie : b3003067305E+> (.5369747eV) occ=10 om003067246E+> (.5369746eV) occ=10 om002423595E+> (.536.595eV) occ=10 o-001414612E+> (.5-3.849eV) occ=10 llouin zone samnt op: 5lib >wet to 0.00074074lib > = 0.000 2.500 2.500333> . = 0.000 2.500 1.300 > orbis, egy Mie : b3004186076E+> (.5110391eV) occ=10 om004185987E+> (.5110391eV) occ=10 om001581537E+> (.5.40304eV) occ=10 o-001790734E+> (.5-4.873eV) occ=10 llouin zone samnt op: 6lib >wet to 0.00074074lib > = 0.0003330.000 2.-00333> . = 0.0005120.000 2.768 24> orbis, egy Mie : b3003301230E+> (.5369983eV) occ=10 om001551167E+> (.5.40221eV) occ=10 om001018833E+> (.532.772eV) occ=10 o-001305563E-01 (.5-00355eV) occ=10 llouin zone samnt op: 7lib >wet to 0.00074074lib > = 0.0003330.-003330.000333> . = 0.000 0.-004430.000 > orbis, egy Mie : b3003301295E+> (.5369983eV) occ=10 om001551157E+> (.5.40221eV) occ=10 om001018800E+> (.5.2.772eV) occ=10 o-001305533E-01 (.5-00355eV) occ=10 llouin zone samnt op: 8lib >wet to 0.00074074lib > = 0.000 2.5003330.-00333> . = 0.-0025-0.0004430.768 24> orbis, egy Mie : b3003301232E+> (.5369983eV) occ=10 om001551168E+> (.5.40221eV) occ=10 om001018829E+> (.5.2.772eV) occ=10 o-001305543E-01 (.5-00355eV) occ=10 llouin zone samnt op: 9lib >wet to 0.00074074lib > = 0.0003330.0003330.-00333> . = 0.00025-0.0004430.-00905> orbis, egy Mie : b3003301289E+> (.5369983eV) occ=10 om001551151E+> (.5.40221eV) occ=10 om001018820E+> (.5.2.772eV) occ=10 o-001305610E-01 (.5-00355eV) occ=10 llouin zone samnt op: wet to 0.00074074lib > = 0.0003330.0003330.000000 . = 0.00025-0.0004430.-00362> orbis, egy Mie : b3003067301E+> (.5369747eV) occ=10 om003067251E+> (.5369746eV) occ=10 om002423594E+> (.536.595eV) occ=10 o-001414612E+> (.5-3.849eV) occ=10 llouin zone samnt op: 1 lib >wet to 0.00074074lib > = 0.000 2.5003330.100000> . = 0.-0025-0.0004430.768181> orbis, egy Mie : b3004186083E+> (.5110391eV) occ=10 om004185987E+> (.5110391eV) occ=10 om001581528E+> (.5.40304eV) occ=10 o-001790733E+> (.5-4.873eV) occ=10 llouin zone samnt op: 12lib >wet to 0.00074074lib > = 0.0003330.-003330.000000> . = 0.000 0.-004430.000000 orbis, egy Mie : b3003301237E+> (.5369983eV) occ=10 om001551172E+> (.5.40221eV) occ=10 om001018813E+> (.532.772eV) occ=10 o-001305486E-01 (.5-00355eV) occ=10 llouin zone samnt op: 3lib >wet to 0.00074074lib > = 0.0003330.000 2.500000> . = 0.0005120.000 2.768181> orbis, egy Mie : b3004186080E+> (.5110391eV) occ=10 om004185987E+> (.5110391eV) occ=10 om001581531E+> (.5.40304eV) occ=10 o-001790733E+> (.5-4.873eV) occ=10 llouin zone samnt op: 14lib >wet to 0.00037037lib > = 0.000 2.500 2.500000> . = 0.000 2.500 1.300000 orbis, egy Mie : b3005034797E+> (.513.755eV) occ=10 b3005034783E+> (.513.755eV) occ=10 b3005034673E+> (.513.755eV) occ=10 b-002923287E+> (.5-7.955eV) occ=10 Tl D Calegy Minnn:87-001138500541E+>2====== Sow tracamtes pe ===v- 0.000300000000000000E+> 0 =0.000300000000000000E+> 0 =========================== =assmnt thrculation ===================== Transion ces o reecs d: (.5.00000000.5.00000000.5.00000000) ===== in== inppI ssmnt ths============== in=v-I Posin pe (.5.00000000.5.00000000.5.00000000 ) -xed tr 2 (.5.0363637 0.52.3621 0.00096435 ) -xed tr I Fes on (.5.00000000.5.00000000.5.00000000 ) 2 (.5.00000000.5.00000000.5.00000000 ) C.O.M. (.5.00000000.5.00000000.5.00000000 ) =============== in=============================== ==|F| ===0.000300000E+> lib >> ==|F|/n =0.000300000E+> lib >> ==max|Fmic | 0.100000 E+>0 (.5100000eV/Atroms () Deerated formatted_filess lename: ./perm5/C.cpp r2========================= =aSss culation ===================== ===== in== inpke============== S =0.( 0.-3636155.5.0006807 0.-00000 1 ) ==4( 0.-00000 2 0.-36179 0.0000 0 ) ==4( 0.m0048137 0.m0048138 0.-36444 ) =============== in=================================== ==|S| ===05000d13E+>1 ==ps pro= -0033E+>14au ==4 === -0391E+>3 Mbar ==4 === -0391E+>5 GPa ==4 === -0386E+>9 atm ========================= =aSss culation ===================== ===== in== inpcoulomb============== S =0.( 0.-000797 0.0000398 0.0000 0 ) ==4( 0.m0000000.5.-0006905 0.0000 0 ) ==4( 0.m0002819 0.m0002819 0.-0008457 ) =============== in=================================== ==|S| ===05014647E+> lib >> ==ps pro= -0778E->14au ==4 === -0229E+>2 Mbar ==4 === -0229E+>4 GPa ==4 === -0226E+>8 atm ========================= =aSss culation ===================== ===== in== inpll lat============= S =0.( 0.m00051 1-000259 0.0000 1 ) ==4( 0.0000 1 0.00004489 0.0000 1 ) ==4( 0.-0001832 0.-0001832 0.m0005498 ) =============== in=================================== ==|S| ===05095227E->1 ==ps pro= 00506E->14au ==4 === 50149E+>2 Mbar ==4 === 50149E+>4 GPa ==4 === 50147E+>8 atm ========================= =aSss culation ===================== ===== in== inpnonll lat============= S =0.( 0.m0006322 0.-000316 0.0000 0 ) ==4( 0.m0000000.5.m0005475 0.0000 0 ) ==4( 0.-0002235 0.-0002235 0.m0006705 ) =============== in=================================== ==|S| ===050116 4E+> lib >> ==ps pro= 00617E->14au ==4 === 50181E+>2 Mbar ==4 === 50181E+>4 GPa ==4 === 50179E+>8 atm ========================= =aSss culation ===================== ===== in== inpxc1t============= S =0.( 0.m0027271487-0013635 0.0000 0 ) ==4( 0.m0000000.5.m0023617 0.0000 0 ) ==4( 0.-0009642 0.-0009642 0.m0028925 ) =============== in=================================== ==|S| ===05050100E+> lib >> ==ps pro= 00266E+> au ==4 === 50783E+>2 Mbar ==4 === 50783E+>4 GPa ==4 === 50772E+>8 atm ========================= =aSss culation ===================== ===== in== inpxct============= S =0.( 0.m0027271487-0013635 0.0000 0 ) ==4( 0.m0000000.5.m0023617 0.0000 0 ) ==4( 0.-0009642 0.-0009642 0.m0028925 ) =============== in=================================== ==|S| ===05050100E+> lib >> ==ps pro= 00266E+> au ==4 === 50783E+>2 Mbar ==4 === 50783E+>4 GPa ==4 === 50772E+>8 atm ========================= =aSss culation ===================== ===== in== inpld_ncp============= S =0.( 0.m10051>1487-0052550.5.00000000 ) ==4( 0.m0000000.5.m0091020.5.00000000 ) ==4( 0.-0037159 0.-0037159 0.m1011476 ) =============== in=================================== ==|S| ===05019308E+>1 ==ps pro= 00103E+>14au ==4 === 00302E+>3 Mbar ==4 === 00302E+>5 GPa ==4 === 00298E+>9 atm ========================= =aSss culation ===================== ===== in== inpal dient thr============= S =0.( 0.-0000250.5.0000012 0.0000 0 ) ==4( 0.-000 1 0.-000021 0.0000 1 ) ==4( 0.0000 89 0.0000 90 0.-0000265 ) =============== in=================================== ==|S| ===05045906E->2 ==ps pro= -0244E-02 au ==4 === -0717E+> Mbar ==4 === -0717E+>2 GPa ==4 === -0708E+>6 atm = dE/da === 0.-0000217 dE/db === 0.-0000216 dE/dc === 0.-0000216 dE/dha 60.= 0.-0000443 dE/db 60.= 0.-0000444 dE/dma 60.= 0.-0000443 ========================= =aSss culation ===================== ===== in== inpIrnal useSss Tered t============= S =0.( 0.m000 1 0.0000 0 .0000 0 ) ==4( 0.m0000000.5.m000 1 0.0000 0 ) ==4( 0.m0000000.5.m000 00.5.m000 1 ) =============== in=================================== ==|S| ===05003731E-03lib >>>>>>>ps pro= 00137E-0 au ==4 === 00403E-01 Mbar ==4 === 00403E+>14GPa ==4 === 00398E+>5 atm = Wrig 1d Ctals, lam phicpIrmation Fil/perm5/diamondfcc.mo.opt dr.cif -ll opt intshif for(w:cif_filshif _l opt.false. out coo filename:./perm5/diamondfcc.movecs War==== Tim 1d = c co lefin secfcc hprolamuex8 :8700075289 E+> libmain loop8 :87000360585E+>1 epilamuex8 :87000743098E->1 al = :87000443302E+>1 c co le/ps : .100156097E-0 ( 231aluateion s, 80ne serch opes) T lefpp thrdo - O ((((((((((((((((al = fps FFT : .100553565E+>0.m00239639E->2 dintpucts at : .100447273E+>0.m00193624E-02libgeodesic : .100354018E+> 00153254E-02libffm_dgemm : .100000 E+>0 000300000E+> libfmf_dgemm : .100000 E+>0 000300000E+> libm_donal in to : .100000 E+>0 000300000E+> lib -lm_ss dq : .100000 E+>0 000300000E+> lib -lm_getdonas : .100000 E+>0 000300000E+> lib -lm_sqliq : .100000 E+>0 000300000E+> lib -lm_eigsrt : .100000 E+>0 000300000E+> libexchange coreason per : .1007 1 2 E+>0 000303645E-02libll latedopotential fos : .100104713E-02 050453305E-0 -excll latedopotential fos : .10016341 E+>0 000707404E-03libhartree=ential fos : .100111542E-01 m00482865E-0 )] - ernucacn : .100575030E-01 m002404 1E-03libucture profors. : .100834797E-02 050361384E-0 60srofors. : .100000 E+>0 000300000E+> libmask any dartick - O : .100157246E+> 000680718E-03libqueuexfft : .100123506E+01 m00534656E->2 queuexfft (sal wa) : .100709909E+>0 000307320E->2 queuexfft (mary ge pasg di): .10047474 E+>0 000205515E-02libHFXtential for : .100000 E+>0 000300000E+> libqmmm LJ : .100000 E+>0 000300000E+> libqmmm s iduforQ : .100000 E+>0 000300000E+> li JOB STAPLETENES ASat Sep 11 16:13:54:>0 0 <<< @ep 0 rgy MinnnnnnDelta EnnnGma G carrrrrX carrrrrXma W, lo le @e- -------------- -------------------------------------------------------- @e .10rrrrr-11038500541 0003D+>0 00030265 00000119 0000 00.5000 00.5.m5.405vex8 ok ok ******************************************************* * * * NWPW BAND Calculation * * * * undled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * sion #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Sat Sep 11 16:13:54:>0 0 <<< ***================put data ======================== lillouiioun Z samVors in Apr intmh Usiudopotential planot intcoreay for thted_fi: pp r * Usiudopotential planot intcoreay for thted_fi---bad blouiioun e sa: pp r * Usierated formatted_filename: ./perm5/C.cpp ranError s ag the fil- bad t cel op -lIgno forihe Manlow fi - O emeters anotset -l to:w:cif fi_notice vec.ctue.anError s ag the fil- bad t cel op -lIgno forihe Manlow fi - O emeters anotset -l to:w:cif fi_notice vec.ctue.anError s ag the fil- bad t cel op -lIgno forihe Manlow fi - O emeters anotset -l to:w:cif fi_notice vec.ctue.anput psi filename:./perm5/diamondfcc.movecs War- Fd tru perfosin pe mber of stecal , i in used 4vecal , i i gri (: x x 4vecarallmanifpp - O (: hil oft mion s: b3= < 0.-00002 4.729 .-00002 > <3 1.536364gat2.362 .130863 > iprocal la:=< 1.536 30.000 187-00542 > < 0.768 61.53632887-00542 > <3 0.000 2.500 egati.626 b3=tice ve: <=2.54.729 0.0b=2.54.729 0.0 4.729 ha= 60.000 61ta= 60.000 61tma= 60.000 6 omevedume(: 74.9 ld_ncppomion : cutdius 4873. 0. itst8vex8 e lung=33079174676 blouin zone sa: b3=ber of stee samnt op 4 wet to 0.100074 .ks 0.0003330.0003330.0003330>, k 0.00025-0.0004430.000181> wet to 0.100074 .ks 0.000 2.5003330.0003330>, k 0.-002550.0004430.000361> wet to 0.100074 .ks 0.-003330.0003330.0003330>, k 0.768 -0.0004430.000542> wet to 0.100074 .ks 0.0003330.000 2.5003330>, k 0.0005110.000 2.500361> wet to 0.100074 .ks 0.000 2.500 1.3003330>, k 0.000 2.500 1.300 2> wet to 0.100074 .ks 0.0003330.000 2.-003330>, k 0.0005110.000 2.-0072 > wet to 0.100074 .ks 0.0003330.-003330.0003330>, k 0.000 70.-004421.300 2> wet to 0.100074 .ks 0.000 2.5003330.-003330>, k 0.-002550.0004430.-0072 > wet to 0.100074 .ks 0.0003330.5003330.-003330>, k 0.00025-0.0004430.-0090 > wet to 0.100074 .ks 0.0003330.5003330.000 2>, k 0.00025-0.0004430.-00361> wet to 0.100074 .ks 0.000 2.5003330.000 2>, k 0.-002550.0004430.-00181> wet to 0.100074 .ks 0.0003330.-003330.000000 >, k 0.000 60.-004430.000000 wet to 0.100074 .ks 0.0003330.000 2.500000 >, k 0.0005110.000 2.-00181> wet to 0.100037 .ks 0.000 2.500 1.300000 >, k 0.000 2.500 1.300000 cutational Chegri s: b3=dionst cutoff= 700 1.ffo 0.16x0.16x0.16( 1875 e gus 1875 ptwo ask)vex8 e gufn 1 cutoff= 350 1.ffo 0.16x0.16x0.16( 751 e gus 751 ptwo ask)vex8 e gufn 2 cutoff= 350 1.ffo 0.16x0.16x0.16( 7330e gus 7330ptwo ask)vex8 e gufn 3 cutoff= 350 1.ffo 0.16x0.16x0.16( 7300e gus 7300ptwo ask)vex8 e gufn 4 cutoff= 350 1.ffo 0.16x0.16x0.16( 7330e gus 7330ptwo ask)vex8 e gufn 5 cutoff= 350 1.ffo 0.16x0.16x0.16( 751 e gus 751 ptwo ask)vex8 e gufn 6 cutoff= 350 1.ffo 0.16x0.16x0.16( 7300e gus 7300ptwo ask)vex8 e gufn 7 cutoff= 350 1.ffo 0.16x0.16x0.16( 7300e gus 7300ptwo ask)vex8 e gufn 8 cutoff= 350 1.ffo 0.16x0.16x0.16( 7300e gus 7300ptwo ask)vex8 e gufn 9 cutoff= 350 1.ffo 0.16x0.16x0.16( 7300e gus 7300ptwo ask)vex8 e gufn 10 cutoff= 350 1.ffo 0.16x0.16x0.16( 7330e gus 7330ptwo ask)vex8 e gufn 11 cutoff= 350 1.ffo 0.16x0.16x0.16( 751 e gus 751 ptwo ask)vex8 e gufn 12 cutoff= 350 1.ffo 0.16x0.16x0.16( 7300e gus 7300ptwo ask)vex8 e gufn 13 cutoff= 350 1.ffo 0.16x0.16x0.16( 751 e gus 751 ptwo ask)vex8 e gufn 14 cutoff= 350 1.ffo 0.16x0.16x0.16( 725 e gus 725 ptwo ask)v aechni latemeters : b3=e lefps 487 508 487 f Nticiouaters 4400 . ometolech =e=0000E-06 (rgy pr) .100100E-06 (dionst )vex8 imum numr 40an pe 11.00> (.5 10 ingy 1.00> ou two) =ergy preculation ===== inpdled Grassman/Stnbfgs mr 40an pe ===== lib >> JOBITERON, AARTED Sat Sep 11 16:13:54: eg0 <<< r 40 rgy MinnnnnnnnnDeltaEnnnnnnnDeltaRho C------------------------------ lib >>=1 487-001138503593E+>2 87-0012668E-06 .10043435E-0 b3=2 487-001138503601E+>2487-0084134E-0 0.00023627E-09 Enttolech =e ok. r 40an tellsrmtes id.lib >> JOBITERON, AAEND Sat Sep 11 16:13:54: eg0 <<< ===== in== inpppomiorf theresults=============== in=v- ber of steasectrpe low up 487.. 1.down 487.. 0> (relatspace) pal = egy Minnnn:87-001138503601E+>24(487-0056925E+>1/)] pal orbis, egy Mi: .1001387650580E+>14( 0.00034691E+> /asectrpe phartree= egy Minnnn:870009807007343E+> (.53m0024518E+> /asectrpe pexc-core egy Minnnn:87-003591348576E+>14( 0.-0089784E+> /asectrpe p)] - egy Minnnn:87-001288250553E+>24(487-0064413E+>1/)] K Fedkinetic egy Min:870008342219852E+>14( 0.00020856E+>1/asectrpe pK FedV_l egy Minnnn:87-001219413457E+>14( 0.-0030485E+>0/asectrpe pK FedV_nl egy Minnnn:87-001545170286E+> (.53-0038629E-01/asectrpe pK FedV_H filegy Minn: .1001961401469E+>14( 0.000490 5E+>0/asectrpe pK FedV_xc egy Minnnn:87-004681868250E+>14( 0.-0011705E+>1/asectrpe pK FedV_so egy Minnnn:870000000000000E+> (.5.00000000E+> /asectrpe pVil wasCoeff Nt thrn:87-004908042871E+> l llouin zone samnt op: lib >wet to 0.00074074lib > = 0.0003330.0003330.000333> . = 0.00025-0.0004430.000181> orbis, egy Mie : b3004158112E+> (.5110315eV) occ=10 b3004158026E+> (.5110315eV) occ=10 b3001568653E+> (.534.269eV) occ=10 o-001798810E+> (.5-4.895eV) occ=10 llouin zone samnt op: 2lib >wet to 0.00074074lib > = 0.000 2.5003330.000333> . = 0.-002550.0004430.000361> orbis, egy Mie : b3003050979E+> (.5369302eV) occ=10 o3003044675E+> (.5369285eV) occ=10 b3002400508E+> (.536.532eV) occ=10 o-001426007E+> (.5-3.880eV) occ=10 llouin zone samnt op: 3lib >wet to 0.00074074lib > = 0.-003330.0003330.000333> . = 0.-00 -0.0004430.000542> orbis, egy Mie : b3003278461E+> (.5369921eV) occ=10 om001537895E+> (.5340185eV) occ=10 b3009992024E-0 (.532.719eV) occ=10 o-001440601E-01 (.5-00392eV) occ=10 llouin zone samnt op: 4lib >wet to 0.00074074lib > = 0.0003330.000 2.500333> . = 0.0005110.000 2.500361> orbis, egy Mie : b3003051029E+> (.5369302eV) occ=10 o3003044705E+> (.5369285eV) occ=10 b3002400447E+> (.536.532eV) occ=10 o-001426032E+> (.5-3.880eV) occ=10 llouin zone samnt op: 5lib >wet to 0.00074074lib > = 0.000 2.500 2.500333> . = 0.000 2.500 1.300 2> orbis, egy Mie : b3004164050E+> (.5110331eV) occ=10 om004162865E+> (.5110328eV) occ=10 b3001562768E+> (.5.40253eV) occ=10 o-001801997E+> (.5-4.904eV) occ=10 llouin zone samnt op: 6lib >wet to 0.00074074lib > = 0.0003330.000 2.-00333> . = 0.0005110.000 2.-0072 > orbis, egy Mie : b3003283194E+> (.5369934eV) occ=10 om001537280E+> (.5340183eV) occ=10 om001002159E+> (.5.2.727eV) occ=10 o-001504840E-01 (.5-00409eV) occ=10 llouin zone samnt op: 7lib >wet to 0.00074074lib > = 0.0003330.-003330.000333> . = 0.000 70.-004421.300 2> orbis, egy Mie : b3003278500E+> (.5.69921eV) occ=10 om001537864E+> (.5340185eV) occ=10 b3009991583E-0 (.532.719eV) occ=10 o-001440373E-01 (.5-00392eV) occ=10 llouin zone samnt op: 8lib >wet to 0.00074074lib > = 0.000 2.5003330.-00333> . = 0.-002550.0004430.-0072 > orbis, egy Mie : b3003283139E+> (.5369934eV) occ=10 om001537314E+> (.5340183eV) occ=10 om001002192E+> (.5.2.727eV) occ=10 o-001504845E-01 (.5-00409eV) occ=10 llouin zone samnt op: 9lib >wet to 0.00074074lib > = 0.0003330.0003330.-00333> . = 0.00025-0.0004430.-0090 > orbis, egy Mie : b3003278579E+> (.5369922eV) occ=10 o3001537825E+> (.5340185eV) occ=10 b3009991325E-0 (.532.719eV) occ=10 o-001440619E-0 (.5-00392eV) occ=10 llouin zone samnt op: wet to 0.00074074lib > = 0.0003330.0003330.000000 . = 0.00025-0.0004430.-00361> orbis, egy Mie : b3003051037E+> (.5369302eV) occ=10 o3003044786E+> (.5369285eV) occ=10 b3002400379E+> (.536.532eV) occ=10 o-001426059E+> (.5-3.881eV) occ=10 llouin zone samnt op: lib >wet to 0.00074074lib > = 0.000 2.5003330.100000> . = 0.-002550.0004430.-00181> orbis, egy Mie : b3004163980E+> (.5110331eV) occ=10 om004162871E+> (.5110328eV) occ=10 b3001562803E+> (.5.40253eV) occ=10 o-001801978E+> (.5-4.903eV) occ=10 llouin zone samnt op: 12lib >wet to 0.00074074lib > = 0.0003330.-003330.000000> . = 0.000 60.-004430.000000 orbis, egy Mie : b3003283219E+> (.5369934eV) occ=10 om001537247E+> (.5340183eV) occ=10 om001002099E+> (.5.2.727eV) occ=10 o-001504339E-01 (.5-00409eV) occ=10 llouin zone samnt op: 3lib >wet to 0.00074074lib > = 0.0003330.000 2.500000> . = 0.0005110.000 2.-00181> orbis, egy Mie : b3004163951E+> (.5110331eV) occ=10 om004162919E+> (.5110328eV) occ=10 b3001562793E+> (.5.40253eV) occ=10 o-001801984E+> (.5-4.903eV) occ=10 llouin zone samnt op: 14lib >wet to 0.00037037lib > = 0.000 2.500 2.500000> . = 0.000 2.500 1.300000 orbis, egy Mie : b3005027548E+> (.513.681eV) occ=10 b3005027496E+> (.513.681eV) occ=10 b3005027421E+> (.513.680eV) occ=10 o-002930369E+> (.5-7.974eV) occ=10 Tl D Calegy Minnn:87-001138503601E+>2====== Sow tracamtes pe ===v- 0.000300000000000000E+> 0 =0.000300000000000000E+> 0 = Wrig 1d Ctals, lam phicpIrmation Fil/perm5/diamondfcc.mo.opt dr.cif -ll opt intshif for(w:cif_filshif _l opt.false. out coo filename:./perm5/diamondfcc.movecs War==== Tim 1d = c co lefin secfcc hprolamuex8 :87000641166E+> ibmain loop8 :87000360071E+> libepilamuex8 :87000742590E->1 al = :87000107550E+>1 c co le/ps : .100138489E-0 0.0 ( 26aluateion s, 110e serch opes) T lefpp thrdo - O ((((((((((((((((al = fps FFT : .100624667E-01 m00240257E-02libdintpucts at : .100758648E-01 m00291788E-02libgeodesic : .100463479E-01 m00179030E->2 ffm_dgemm : .100000 E+>0 000300000E+> libfmf_dgemm : .100000 E+>0 000300000E+> libm_donal in to : .100000 E+>0 000300000E+> lib -lm_ss dq : .100000 E+>0 000300000E+> lib -lm_getdonas : .100000 E+>0 000300000E+> lib -lm_sqliq : .100000 E+>0 000300000E+> lib -lm_eigsrt : .100000 E+>0 000300000E+> libexchange coreason per : .100785539E-01 m00302130E->2 ll latedopotential fos : .100929832E-04 m00357628E-0 -excll latedopotential fos : .100184216E-01 m00708525E-03libhartree=ential fos : .100157666E-02 050606408E-0 )] - ernucacn : .100271797E-02 050104537E-0 ibucture profors. : .100987291E-0 000379727E-0 60srofors. : .100000 E+>0 000300000E+> libmask any dartick - O : .100195413E-01 m00751589E-03libqueuexfft : .100139059E+> 00534843E-02 queuexfft (sal wa) : .100798828E-01 m00307241E->2 queuexfft (mary ge pasg di): .100534205E-01 m00203463E-02 HFXtential for : .100000 E+>0 000300000E+> libqmmm LJ : .100000 E+>0 000300000E+> libqmmm s iduforQ : .100000 E+>0 000300000E+> li JOB STAPLETENES ASat Sep 11 16:13:54:>eg0 <<< Lisampch op:i ps 10 dien=-4.2D-0 pess 102D-0 egy Mi= 0.-110385036 mode=downhiop new ps 108 * >>ps d Nt egy Mi= 0.-110385044 lib >>=====p 0 1 li Geome imp"geome im" ->p"geome im" --------- li Out coocoordtes in a.eangoms (s (s lae Eri 10889725989(almcfcvert alma.u. No Ta O ((Cge O ((X Y Z e- -------------- ------------------------- ------------ ------------ 603000 0030000000 0030000000 0030000000 2 603000 0072229420.5.0 102510412887 .00051073147 Lice vecPmeters os i tice vecvors in a.eangoms (s (s lae Eri 10889725989(almcfcvert alma.u. < 2.120170.0 10250 .-00002 > < 0.-00002 20504 .-00002 > <3 0.000722 0.10250 . 20046 > < 487 20504 b=487 20504 c 487 20504 < 0. 00 egati.327 00301 > <3 0.-00541 0-00541 0ti.624 > Aic uniMasg i 12.000000 ******************************************************* * * * NWPW BAND Calculation * * * * undled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * sion #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Sat Sep 11 16:13:54:>eg0 <<< ================put data ======================== lillouiioun Z samVors in Apr intmh Usiudopotential planot intcoreay for thted_fi: pp r * Usiudopotential planot intcoreay for thted_fi---bad blouiioun e sa: pp r * Usierated formatted_filename: ./perm5/C.cpp ranError s ag the fil- bad t cel op -lIgno forihe Manlow fi - O emeters anotset -l to:w:cif fi_notice vec.ctue.anError s ag the fil- bad t cel op -lIgno forihe Manlow fi - O emeters anotset -l to:w:cif fi_notice vec.ctue.anError s ag the fil- bad t cel op -lIgno forihe Manlow fi - O emeters anotset -l to:w:cif fi_notice vec.ctue.anput psi filename:./perm5/diamondfcc.movecs War- Fd tru perfosin pe mber of stecal , i in used 4vecal , i i gri (: x x 4vecarallmanifpp - O (: hil oft mion s: b3=14872.362 .-00003 > < 0.-000052.1..732 .-00003 > <3 1.536364gat2.362 .130867 > iprocal la:=< 1.536 10.000 1 0-00541 > < 0.768 5 ati.327 -00541 > <3 0. 00 egat00 egati.624 b3=tice ve: <=2.54.732 0.mb=2.54.732 0.m 4.732vex8 , k 0.00025-0.0004430.000181> wet to 0.100074 .ks 0.000 2.5003330.0003330>, k 0.-002550.0004430.000361> wet to 0.100074 .ks 0.-003330.5003330.0003330>, k 0.-00 5 004421.300 1> wet to 0.100074 .ks 0.0003330.000 2.5003330>, k 0.0005110.000 10.000361> wet to 0.100074 .ks 0.000 2.500 1.3003330>, k 0.000 2.500 1.300 1> wet to 0.100074 .ks 0.0003330.000 2.-003330>, k 0.0005100.000 2.-00722> wet to 0.100074 .ks 0.0003330.-003330.0003330>, k 0.000 60.-004411.300 1> wet to 0.100074 .ks 0.000 2.5003330.-003330>, k 0.-002550.0004422.-00722> wet to 0.100074 .ks 0.0003330.5003330.-003330>, k 0. 002550.0004422.-00902> wet to 0.100074 .ks 0.0003330.5003330. 00 2>, k 0.00025-0.0004430.-00360 wet to 0.100074 .ks 0.000 2.5003330.000 2>, k 0.-002550.0004422.-00180 wet to 0.100074 .ks 0.0003330.-003330.000000 >, k 0.000 50.-004421.300000 wet to 0.100074 .ks 0.0003330.000 2.500000 >, k 0.0005100.000 2.-00180 wet to 0.100037 .ks 0.000 2.500 1.300000 >, k 0.000 2.500 1.300000 cutational Chegri s: b3=dionst cutoff= 700 1.ffo 0.16x0.16x0.16( 1875 e gus 1875 ptwo ask)vex8 e gufn 1 cutoff= 350 1.ffo 0.16x0.16x0.16( 751 e gus 751 ptwo ask)vex8 e gufn 2 cutoff= 350 1.ffo 0.16x0.16x0.16( 745 e gus 745 ptwo ask)vex8 e gufn 3 cutoff= 350 1.ffo 0.16x0.16x0.16( 7370e gus 7370ptwo ask)vex8 e gufn 4 cutoff= 350 1.ffo 0.16x0.16x0.16( 745 e gus 745 ptwo ask)vex8 e gufn 5 cutoff= 350 1.ffo 0.16x0.16x0.16( 751 e gus 751 ptwo ask)vex8 e gufn 6 cutoff= 350 1.ffo 0.16x0.16x0.16( 7340e gus 7340ptwo ask)vex8 e gufn 7 cutoff= 350 1.ffo 0.16x0.16x0.16( 7370e gus 7370ptwo ask)vex8 e gufn 8 cutoff= 350 1.ffo 0.16x0.16x0.16( 7340e gus 7340ptwo ask)vex8 e gufn 9 cutoff= 350 1.ffo 0.16x0.16x0.16( 7370e gus 7370ptwo ask)vex8 e gufn 10 cutoff= 350 1.ffo 0.16x0.16x0.16( 745 e gus 745 ptwo ask)vex8 e gufn 11 cutoff= 350 1.ffo 0.16x0.16x0.16( 751 e gus 751 ptwo ask)vex8 e gufn 12 cutoff= 350 1.ffo 0.16x0.16x0.16( 7340e gus 7340ptwo ask)vex8 e gufn 13 cutoff= 350 1.ffo 0.16x0.16x0.16( 751 e gus 751 ptwo ask)vex8 e gufn 14 cutoff= 350 1.ffo 0.16x0.16x0.16( 725 e gus 725 ptwo ask)v aechni latemeters : b3=e lefps 487 508 487 f Nticiouaters 4400 . ometolech =e=0000E-06 (rgy pr) .100100E-06 (dionst )vex8 imum numr 40an pe 11.00> (.5 10 ingy 1.00> ou two) =ergy preculation ===== inpdled Grassman/Stnbfgs mr 40an pe ===== lib >> JOBITERON, AARTED Sat Sep 11 16:13:54: 2g0 <<< r 40 rgy MinnnnnnnnnDeltaEnnnnnnnDeltaRho C------------------------------ lib >>=1 487-001138516873E+>2 87-0014239E-06 .10031447E-0 b3=2 487-001138516882E+>2487-0082408E-0 0.00026247E-09 Enttolech =e ok. r 40an tellsrmtes id.lib >> JOBITERON, AAEND Sat Sep 11 16:13:54: 2g0 <<< ===== in== inpppomiorf theresults=============== in=v- ber of steasectrpe low up 487.. 1.down 487.. 0> (relatspace) pal = egy Minnnn:87-001138516882E+>24(487-0056926E+>1/)] pal orbis, egy Mi: .1001375607168E+>14( 0.00034390E+> /asectrpe phartree= egy Minnnn:870009824778671E+> (.53 0024562E+> /asectrpe pexc-core egy Minnnn:87-003588572780E+>14( 0.-0089714E+> /asectrpe p)] - egy Minnnn:87-001286791244E+>24(487-006434 E+>1/)] K Fedkinetic egy Min:870008331257081E+>14( 0.00020828E+>1/asectrpe pK FedV_l egy Minnnn:87-001220373533E+>14( 0.-0030559E+> /asectrpe pK FedV_nl egy Minnnn:87-001530488562E+> (.53-0038262E-01/asectrpe pK FedV_H filegy Minn: .1001964955734E+>14( 0.00049124E+>0/asectrpe pK FedV_xc egy Minnnn:87-004678187099E+>14( 0.-0011695E+>1/asectrpe pK FedV_so egy Minnnn:870000000000000E+> (.5.00000000E+> /asectrpe pVil wasCoeff Nt thrn:87-004907607236E+> l llouin zone samnt op: lib >wet to 0.00074074lib > = 0.0003330.0003330.000333> . = 0.00025-0.0004430.000181> orbis, egy Mie : b3004135161E+> (.5110252eV) occ=10 o3004135005E+> (.5110252eV) occ=10 o3001558105E+> (.5340240eV) occ=10 o-001805421E+> (.5-4.913eV) occ=10 llouin zone samnt op: 2lib >wet to 0.00074074lib > = 0.000 2.5003330.000333> . = 0.-002550.0004430.000361> orbis, egy Mie : b3003037263E+> (.5.80265eV) occ=10 b3003025408E+> (.5380233eV) occ=10 om002381395E+> (.536.480eV) occ=10 o-001435565E+> (.5-30906eV) occ=10 llouin zone samnt op: 3lib >wet to 0.00074074lib > = 0.-003330.0003330.000333> . = 0.-00 5 004421.300 1> orbis, egy Mie : b3003258870E+> (.5.69868eV) occ=10 b3001526969E+> (.51..155eV) occ=10 b3009830023E-0 (.532.675eV) occ=10 b-001551580E-01 (.5-00422eV) occ=10 llouin zone samnt op: 4lib >wet to 0.00074074lib > = 0.0003330.000 2.500333> . = 0.0005110.000 10.000361> orbis, egy Mie : b3003037356E+> (.5.80265eV) occ=10 b3003025461E+> (.5369233eV) occ=10 om002381284E+> (.536.480eV) occ=10 o-001435610E+> (.5-30907eV) occ=10 llouin zone samnt op: 5lib >wet to 0.00074074lib > = 0.000 2.500 2.500333> . = 0.000 2.500 1.300 1> orbis, egy Mie : b3004145968E+> (.5110282eV) occ=10 o3004143872E+> (.5110276eV) occ=10 b3001547375E+> (.5340211eV) occ=10 b-001811232E+> (.5-40929eV) occ=10 llouin zone samnt op: 6lib >wet to 0.00074074lib > = 0.0003330.000 2.-00333> . = 0.0005100.000 2.-00722> orbis, egy Mie : b3003268252E+> (.5.69893eV) occ=10 om001525819E+> (.51..152eV) occ=10 o3009883341E-0 (.532.689eV) occ=10 o-001668370E-01 (.5-00454eV) occ=10 llouin zone samnt op: 7lib >wet to 0.00074074lib > = 0.0003330.-003330.000333> . = 0.000 60.-004411.300 1> orbis, egy Mie : b3003258940E+> (.5.69868eV) occ=10 b3001526912E+> (.51..155eV) occ=10 b3009829235E-0 (.532.675eV) occ=10 b-001551172E-01 (.5-00422eV) occ=10 llouin zone samnt op: 8lib >wet to 0.00074074lib > = 0.000 2.5003330.-00333> . = 0.-002550.0004422.-00722> orbis, egy Mie : b3003268153E+> (.5.69893eV) occ=10 om001525879E+> (.51..152eV) occ=10 o3009883953E-0 (.532.690eV) occ=10 o-001668382E-01 (.5-00454eV) occ=10 llouin zone samnt op: 9lib >wet to 0.00074074lib > = 0.0003330.0003330.-00333> . = 0.0002550.0004422.-00902> orbis, egy Mie : b3003259085E+> (.5.69868eV) occ=10 b3001526841E+> (.51..155eV) occ=10 b3009828781E-0 (.532.675eV) occ=10 b-001551626E-01 (.5-00422eV) occ=10 llouin zone samnt op: wet to 0.00074074lib > = 0.0003330.0003330.000000 . = 0.00025-0.0004430.-00360 orbis, egy Mie : b3003037370E+> (.5.69265eV) occ=10 b3003025610E+> (.5369233eV) occ=10 om002381161E+> (.536.480eV) occ=10 o-001435659E+> (.5-3.907eV) occ=10 llouin zone samnt op: lib >wet to 0.00074074lib > = 0.000 2.5003330.100000> . = 0.-002550.0004422.-00180 orbis, egy Mie : b3004145842E+> (.5110281eV) occ=10 b3004143883E+> (.5110276eV) occ=10 b3001547437E+> (.5340211eV) occ=10 b-001811198E+> (.5-40929eV) occ=10 llouin zone samnt op: 12lib >wet to 0.00074074lib > = 0.0003330.-003330.000000> . = 0.000 50.-004421.300000 orbis, egy Mie : b3003268297E+> (.5.69894eV) occ=10 om001525759E+> (.51..152eV) occ=10 o3009882249E-0 (.532.689eV) occ=10 o-001667459E-01 (.5-00454eV) occ=10 llouin zone samnt op: 3lib >wet to 0.00074074lib > = 0.0003330.000 2.500000> . = 0.0005100.000 2.-00180 orbis, egy Mie : b3004145788E+> (.5110281eV) occ=10 b3004143970E+> (.5110276eV) occ=10 b3001547419E+> (.51..211eV) occ=10 b-001811208E+> (.5-40929eV) occ=10 llouin zone samnt op: 14lib >wet to 0.00037037lib > = 0.000 2.500 2.500000> . = 0.000 2.500 1.300000 orbis, egy Mie : b3005005195E+> (.513.620eV) occ=10 o3005005105E+> (.513.620eV) occ=10 o3005004998E+> (.513.619eV) occ=10 o-002936162E+> (.5-7.990eV) occ=10 Tl D Calegy Minnn:87-001138516882E+>2====== Sow tracamtes pe ===v- 0.000300000000000000E+> 0 =0.000300000000000000E+> 0 =========================== =aGient thrculation ===================== = Transion force reecs d: (.5.00000000.5.00000000.5.00000000) ===== in== inppI Gient ths============== in=v-I Posin pe (.5.00000000.5.00000000.5.00000000 ) - fd tr 2 (.5.0363649 0.02.36413 o3009651 ) - fd tr I Force (.5.00000000.5.00000000.5.00000000 ) 2 (.5.00000000.5.00000000.5.00000000 ) C.O.M. (.5.00000000.5.00000000.5.00000000 ) =============== in=============================== ==|F| ===0.000300000E+> lib ==|F|/n =0.000300000E+> lib ==max|Fmic |=0.000300000E+> (.5.00300eV/Angoms () udopotential planot intcoreay for thted_fi: pp r2 Usiudopotential planot intcoreay for thted_fi-bad blouiioun e sa: pp r2 Usierated formatted_filsss lename: ./perm5/C.cpp r2========================= =aSss culation ===================== ===== in== inpket============= S =0.( 0.-3635327 .00675350.0-0000087 ) ==4( 0.-0000149 0.-3617273 0.-0000154 ) ==4( 0.m0047751 0.m0047750 0.-3643503 ) =============== in=================================== ==|S| ===05004856E+>1 ==ps pro= -.132E+>14au ==4 === -.388E+>3 Mbar ==4 === -.388E+>54GPa ==4 === -.383E+>9 atm ========================= =aSss culation ===================== ===== in== inpcoulombt============= S =0.( 0.-0007956 .100039360.0-0000028 ) ==4( 0.-0000049 0.-00069150.0-0000048 ) ==4( 0.10002783 0.10002783 0.-0008428 ) =============== in=================================== ==|S| ===05014600E+> lib ==ps pro= -.777E-01 au ==4 === -.229E+>2 Mbar ==4 === -.229E+>44GPa ==4 === -.226E+>8 atm ========================= =aSss culation ===================== ===== in== inpll lat============= S =0.( 0.1000530 487-0002468 0.10000121 ) ==4( 0.10000211 0.m0004695 0.10000206 ) ==4( 0.-0001745 0.-0001747 0.10005576 ) =============== in=================================== ==|S| ===05096701E-01lib ==ps pro= 00519E-01 au ==4 === 00153E+>2 Mbar ==4 === 00153E+>44GPa ==4 === 00151E+>8 atm ========================= =aSss culation ===================== ===== in== inpnonll lat============= S =0.( 0.10006195 0.-0003085 0.100000>9 ) ==4( 0.10000015 0.10005373 0.10000015 ) ==4( 0.-0002181 0.-0002181 0.10006568 ) =============== in=================================== ==|S| ===05011376E+> lib ==ps pro= 50605E-01 au ==4 === 00178E+>2 Mbar ==4 === 00178E+>44GPa ==4 === 00176E+>8 atm ========================= =aSss culation ===================== ===== in== inpxc1t============= S =0.( 0.10027144 0.-0013555 0.10000011 ) ==4( 0.10000019 0.10023517 0.10000020 ) ==4( 0.-0009585 0.-0009584 0.10028787 ) =============== in=================================== ==|S| ===05049860E+> lib ==ps pro= 00265E+> au ==4 === 00779E+>2 Mbar ==4 === 00779E+>44GPa ==4 === 00769E+>8 atm ========================= =aSss culation ===================== ===== in== inpxct============= S =0.( 0.10027144 0.-0013555 0.10000011 ) ==4( 0.10000019 0.10023517 0.10000020 ) ==4( 0.-0009585 0.-0009584 0.10028787 ) =============== in=================================== ==|S| ===05049860E+> lib ==ps pro= 00265E+> au ==4 === 00779E+>2 Mbar ==4 === 00779E+>44GPa ==4 === 00769E+>8 atm ========================= =aSss culation ===================== ===== in== inpld_ncp============= S =0.( 0.1100463 487-0052399 0.-0000055 ) ==4( 0.-0000097 0.10090564 0.-0000091 ) ==4( 0.-0037050 0.-0037047 0.10 997 ) =============== in=================================== ==|S| ===05019225E+>1lib ==ps pro= 00102E+>14au ==4 === 00300E+>3 Mbar ==4 === 00300E+>54GPa ==4 === 00296E+>9 atm ========================= =aSss culation ===================== ===== in== inpal gient thr============= S =0.( 0.-0000015 0.-00000360.0-0000030 ) ==4( 0.-0000050 0.-0000039 0.-0000052 ) ==4( 0.-00000260.0-00000270.0-0000004 ) =============== in=================================== ==|S| ===05010283E-02 ==ps pro= -0192E-0 au ==4 === -.566E-01 Mbar ==4 === -.566E+>14GPa ==4 === -.558E+>54atm = dE/da === 0.-0000038 dE/db === 0.-0000039 dE/dc === 0.-0000038 dE/d1 0.100000>4 0.100000>2 ) ==4( 0.100000>4 0.100000>6 0.100000>3 ) ==4( 0.100000>2 0.100000>3 0.100000>0 ) =============== in=================================== ==|S| ===05089293E-0 ps pro= 00240E-04 au ==4 === 00707E-02 Mbar ==4 === 00707E+> GPa ==4 === 00698E+>44atm = Wrig 1d Ctals, lam phicpIrmation Fil/perm5/diamondfcc.mo.opt dr.cif -ll opt intshif for(w:cif_filshif _l opt.false. out coo filename:./perm5/diamondfcc.movecs War==== Tim 1d = c co lefin secfcc hprolamuex8 :87000507415E+> libmain loop8 :87000967388E+> libepilamuex8 :87000737882E-01 al = :87000154859E+>1 c co le/ps : .100358292E-0 0.0 ( 27aluateion s, 110e serch opes) T lefpp thrdo - O ((((((((((((((((al = fps FFT : .100664555E-01 m00246131E->2 dintpucts at : .100143177E+> 00530284E-02libgeodesic : .100475638E-01 m00176162E-02 ffm_dgemm : .100000 E+>0 000300000E+> libfmf_dgemm : .100000 E+>0 000300000E+> libm_donal in to : .100000 E+>0 000300000E+> lib -lm_ss dq : .100000 E+>0 000300000E+> lib -lm_getdonas : .100000 E+>0 000300000E+> lib -lm_sqliq : .100000 E+>0 000300000E+> lib -lm_eigsrt : .100000 E+>0 000300000E+> libexchange coreason per : .100846255E-01 m00313428E-02libll latedopotential fos : .100104475E-02 050386945E-0 -excll latedopotential fos : .100261362E-01 m009680>6E-03libhartree=ential fos : .100167012E-02 050618563E-0 )] - ernucacn : .100490751E-01 m00181760E->2 ucture profors. : .100119971E-02 050444337E-0 60srofors. : .100000 E+>0 000300000E+> libmask any dartick - O : .100241756E-01 m00895392E-0 ibqueuexfft : .100145286E+> 00538096E-02 queuexfft (sal wa) : .100831106E-01 m00307817E->2 queuexfft (mary ge pasg di): .100559731E-01 m00207308E-02libHFXtential for : .100000 E+>0 000300000E+> libqmmm LJ : .100000 E+>0 000300000E+> libqmmm s iduforQ : .100000 E+>0 000300000E+> li JOB STAPLETENES ASat Sep 11 16:13:54:>3g0 <<< ==p 0 rgy MinnnnnnDelta EnnnGmaxnnnnnGrm Xrm XmaxnnnW, lo le e- -------------- -------------------------------------------------------- @ 0.0 -11038516882.-366D-04 m0000052 00000270.00004330.0000969nnnnnn7.1lib ======================================ok==================== ******************************************************* * * * NWPW BAND Calculation * * * * undled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * sion #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Sat Sep 11 16:13:54:>3g0 <<< ================put data ======================== lillouiioun Z samVors in Apr intmh Usiudopotential planot intcoreay for thted_fi: pp r * Usiudopotential planot intcoreay for thted_fi---bad blouiioun e sa: pp r * Usierated formatted_filename: ./perm5/C.cpp ranError s ag the fil- bad t cel op -lIgno forihe Manlow fi - O emeters anotset -l to:w:cif fi_notice vec.ctue.anError s ag the fil- bad t cel op -lIgno forihe Manlow fi - O emeters anotset -l to:w:cif fi_notice vec.ctue.anError s ag the fil- bad t cel op -lIgno forihe Manlow fi - O emeters anotset -l to:w:cif fi_notice vec.ctue.anput psi filename:./perm5/diamondfcc.movecs War- Fd tru perfosin pe mber of stecal , i in used 4vecal , i i gri (: x x 4vecarallmanifpp - O (: hil oft mion s: b3=14872.363 .-00003 > < 0.-00004 4.733 .-00003 > <3 1.536364gat2.36 30868 > iprocal la:=< 1.536 10.000 1 0-00541 > < 0.768 5 ati.326 0-00541 > <3 0. 00 egat00 egati.624 b3=tice ve: <=2.54.73 b=2.54.73 4.733 , k 0.00025-0.0004430.000181> wet to 0.100074 .ks 0.000 2.5003330.0003330>, k 0.-002550.0004421.300361> wet to 0.100074 .ks 0.-003330.5003330.0003330>, k 0.-00 5 004421.300 1> wet to 0.100074 .ks 0.0003330.000 2.5003330>, k 0.0005110.000 10.000361> wet to 0.100074 .ks 0.000 2.500 1.3003330>, k 0.000 2.500 1.300 1> wet to 0.100074 .ks 0.0003330.000 2.-003330>, k 0.0005100.000 2.-00722> wet to 0.100074 .ks 0.0003330.-003330.0003330>, k 0.000 50.-004421.300 1> wet to 0.100074 .ks 0.000 2.5003330.-003330>, k 0.-002550.0004422.-00722> wet to 0.100074 .ks 0.0003330.5003330.-003330>, k 0. 002550.0004422.-00902> wet to 0.100074 .ks 0.0003330.5003330. 00 2>, k 0.0002550.0004422.-00360 wet to 0.100074 .ks 0.000 2.5003330.000 2>, k 0.-002550.0004422.-00180 wet to 0.100074 .ks 0.0003330.-003330.000000 >, k 0.000 50.-004421.300000 wet to 0.100074 .ks 0.0003330.000 2.500000 >, k 0.0005100.000 2.-00180 wet to 0.100037 .ks 0.000 2.500 1.300000 >, k 0.000 2.500 1.300000 cutational Chegri s: b3=dionst cutoff= 700 1.ffo 0.16x0.16x0.16( 1875 e gus 1875 ptwo ask)vex8 e gufn 1 cutoff= 350 1.ffo 0.16x0.16x0.16( 751 e gus 751 ptwo ask)vex8 e gufn 2 cutoff= 350 1.ffo 0.16x0.16x0.16( 7470e gus 7470ptwo ask)vex8 e gufn 3 cutoff= 350 1.ffo 0.16x0.16x0.16( 7370e gus 7370ptwo ask)vex8 e gufn 4 cutoff= 350 1.ffo 0.16x0.16x0.16( 7470e gus 7470ptwo ask)vex8 e gufn 5 cutoff= 350 1.ffo 0.16x0.16x0.16( 751 e gus 751 ptwo ask)vex8 e gufn 6 cutoff= 350 1.ffo 0.16x0.16x0.16( 7340e gus 7340ptwo ask)vex8 e gufn 7 cutoff= 350 1.ffo 0.16x0.16x0.16( 7370e gus 7370ptwo ask)vex8 e gufn 8 cutoff= 350 1.ffo 0.16x0.16x0.16( 7340e gus 7340ptwo ask)vex8 e gufn 9 cutoff= 350 1.ffo 0.16x0.16x0.16( 7370e gus 7370ptwo ask)vex8 e gufn 10 cutoff= 350 1.ffo 0.16x0.16x0.16( 7470e gus 7470ptwo ask)vex8 e gufn 11 cutoff= 350 1.ffo 0.16x0.16x0.16( 751 e gus 751 ptwo ask)vex8 e gufn 12 cutoff= 350 1.ffo 0.16x0.16x0.16( 7340e gus 7340ptwo ask)vex8 e gufn 13 cutoff= 350 1.ffo 0.16x0.16x0.16( 751 e gus 751 ptwo ask)vex8 e gufn 14 cutoff= 350 1.ffo 0.16x0.16x0.16( 725 e gus 725 ptwo ask)v aechni latemeters : b3=e lefps 487 508 487 f Nticiouaters 4400 . ometolech =e=0000E-06 (rgy pr) .100100E-06 (dionst )vex8 imum numr 40an pe 11.00> (.5 10 ingy 1.00> ou two) =ergy preculation ===== inpdled Grassman/Stnbfgs mr 40an pe ===== lib >> JOBITERON, AARTED Sat Sep 11 16:13:54: 3g0 <<< r 40 rgy MinnnnnnnnnDeltaEnnnnnnnDeltaRho C------------------------------ lib >>=1 487-001138517589E+>2487-0073410E-0 0.00077866E-07 Enttolech =e ok. r 40an tellsrmtes id.lib >> JOBITERON, AAEND Sat Sep 11 16:13:54: 3g0 <<< ===== in== inpppomiorf theresults=============== in=v- ber of steasectrpe low up 487.. 1.down 487.. 0> (relatspace) pal = egy Minnnn:87-001138517589E+>24(487-0056926E+>1/)] pal orbis, egy Mi: .1001374261189E+>14( 0. 0034357E+> /asectrpe phartree= egy Minnnn:870009825513737E+> (.5.00024564E+>0/asectrpe pexc-core egy Minnnn:87-003588238230E+>14( 0.-0089706E+>0/asectrpe p)] - egy Minnnn:87-001286639493E+>24(487-0064332E+>1/)] K Fedkinetic egy Min:870008330057442E+>14( 0.00020825E+>1/asectrpe pK FedV_l egy Minnnn:87-001220630111E+>14( 0.-0030566E+>0/asectrpe pK FedV_nl egy Minnnn:87-001529804772E+> (.53-0038245E-01/asectrpe pK FedV_H filegy Minn: .1001965102747E+>14( 0.00049128E+>0/asectrpe pK FedV_xc egy Minnnn:87-004677747448E+>14( 0.-0011694E+>1/asectrpe pK FedV_so egy Minnnn:870000000000000E+> (.5.00000000E+> /asectrpe pVil wasCoeff Nt thrn:87-004907835650E+> l llouin zone samnt op: lib >wet to 0.00074074lib > = 0.0003330.0003330.000333> . = 0.00025-0.0004430.000181> orbis, egy Mie : b3004133878E+> (.5110249eV) occ=10 o3004133767E+> (.5110249eV) occ=10 o3001555524E+> (.5349233eV) occ=10 o-001806985E+> (.5-4.917eV) occ=10 llouin zone samnt op: 2lib >wet to 0.00074074lib > = 0.000 2.5003330.000333> . = 0.-002550.0004421.300361> orbis, egy Mie : b3003034765E+> (.5.69258eV) occ=10 b3003024364E+> (.5.69230eV) occ=10 o3002379201E+> (.536.474eV) occ=10 o-001436713E+> (.5-3.910eV) occ=10 llouin zone samnt op: 3lib >wet to 0.00074074lib > = 0.-003330.0003330.000333> . = 0.-00 5 004421.300 1> orbis, egy Mie : b3003257553E+> (.5.69864eV) occ=10 om001525604E+> (.5349151eV) occ=10 b3009817052E-01 (.532.671eV) occ=10 b-001574756E-01 (.5-00429eV) occ=10 llouin zone samnt op: 4lib >wet to 0.00074074lib > = 0.0003330.000 2.500333> . = 0.0005110.000 10.000361> orbis, egy Mie : b3003034837E+> (.5.69258eV) occ=10 b3003024394E+> (.5.69230eV) occ=10 o3002379123E+> (.536.474eV) occ=10 o-001436745E+> (.5-3.910eV) occ=10 llouin zone samnt op: 5lib >wet to 0.00074074lib > = 0.000 2.500 2.500333> . = 0.000 2.500 1.300 1> orbis, egy Mie : b3004143240E+> (.5110274eV) occ=10 om004141561E+> (.5110270eV) occ=10 o3001546128E+> (.5349207eV) occ=10 o-001812029E+> (.5-4.931eV) occ=10 llouin zone samnt op: 6lib >wet to 0.00074074lib > = 0.0003330.000 2.-00333> . = 0.0005100.000 2.-00722> orbis, egy Mie : b3003265840E+> (.5.69887eV) occ=10 om001524618E+> (.5349149eV) occ=10 o3009862432E-01 (.532.684eV) occ=10 o-001675873E-01 (.5-00456eV) occ=10 llouin zone samnt op: 7lib >wet to 0.00074074lib > = 0.0003330.-003330.000333> . = 0.000 50.-004421.300 1> orbis, egy Mie : b3003257597E+> (.5.69864eV) occ=10 om001525565E+> (.5349151eV) occ=10 b3009816458E-01 (.532.671eV) occ=10 b-001574392E-01 (.5-00428eV) occ=10 llouin zone samnt op: 8lib >wet to 0.00074074lib > = 0.000 2.5003330.-00333> . = 0.-002550.0004422.-00722> orbis, egy Mie : b3003265764E+> (.5.69887eV) occ=10 om001524662E+> (.5349149eV) occ=10 o3009862828E-01 (.532.684eV) occ=10 o-001675806E-01 (.5-00456eV) occ=10 llouin zone samnt op: 9lib >wet to 0.00074074lib > = 0.0003330.0003330.-00333> . = 0.0002550.0004422.-00902> orbis, egy Mie : b3003257685E+> (.5.69865eV) occ=10 b3001525520E+> (.5349151eV) occ=10 b3009816092E-01 (.532.671eV) occ=10 b-001574581E-0 (.5-00428eV) occ=10 llouin zone samnt op: wet to 0.00074074lib > = 0.0003330.0003330.000000 . = 0.0002550.0004422.-00360 orbis, egy Mie : b3003034853E+> (.5.69258eV) occ=10 b3003024482E+> (.5.69230eV) occ=10 o3002379043E+> (.536.474eV) occ=10 o-001436776E+> (.5-3.910eV) occ=10 llouin zone samnt op: lib >wet to 0.00074074lib > = 0.000 2.5003330.100000> . = 0.-002550.0004422.-00180 orbis, egy Mie : b3004143164E+> (.5110274eV) occ=10 om004141577E+> (.5110270eV) occ=10 o3001546162E+> (.5349207eV) occ=10 o-001812012E+> (.5-4.931eV) occ=10 llouin zone samnt op: 12lib >wet to 0.00074074lib > = 0.0003330.-003330.000000> . = 0.000 50.-004421.300000 orbis, egy Mie : b3003265873E+> (.5.69887eV) occ=10 om001524579E+> (.51..149eV) occ=10 o3009861799E-01 (.532.684eV) occ=10 o-001675388E-01 (.5-00456eV) occ=10 llouin zone samnt op: 3lib >wet to 0.00074074lib > = 0.0003330.000 2.500000> . = 0.0005100.000 2.-00180 orbis, egy Mie : b3004143133E+> (.5110274eV) occ=10 om004141644E+> (.5110270eV) occ=10 o3001546142E+> (.5349207eV) occ=10 o-001812023E+> (.5-4.931eV) occ=10 llouin zone samnt op: 14lib >wet to 0.00037037lib > = 0.000 2.500 2.500000> . = 0.000 2.500 1.300000 orbis, egy Mie : b3005002692E+> (.513.613eV) occ=10 om005002609E+> (.513.613eV) occ=10 om005002541E+> (.513.613eV) occ=10 o-002936867E+> (.5-7.992eV) occ=10 Tl D Calegy Minnn:87-001138517589E+>2====== Sow tracamtes pe ===v- 0.000300000000000000E+> 0 =0.000300000000000000E+> 0 = Wrig 1d Ctals, lam phicpIrmation Fil/perm5/diamondfcc.mo.opt dr.cif -ll opt intshif for(w:cif_filshif _l opt.false. out coo filename:./perm5/diamondfcc.movecs War==== Tim 1d = c co lefin secfcc hprolamuex8 :87000527041E+> ibmain loop8 :87000156004E+> ibepilamuex8 :87000745320E-01 al = :87000757577E+> c co le/ps : .100141822E-0 0.0 ( 110luateion s, 40e serch opes) T lefpp thrdo - O ((((((((((((((((al = fps FFT : .100265550E-01 m00241409E->2 dintpucts at : .100499442E-01 m00454039E->2 geodesic : .100174940E-01 m00159036E-02 ffm_dgemm : .100000 E+>0 000300000E+> libfmf_dgemm : .100000 E+>0 000300000E+> libm_donal in to : .100000 E+>0 000300000E+> lib -lm_ss dq : .100000 E+>0 000300000E+> lib -lm_getdonas : .100000 E+>0 000300000E+> lib -lm_sqliq : .100000 E+>0 000300000E+> lib -lm_eigsrt : .100000 E+>0 000300000E+> libexchange coreason per : .100332961E-01 m00302692E-02libll latedopotential fos : .100929832E-04 m00845302E-0 -excll latedopotential fos : .100792837E-02 050720761E-03libhartree=ential fos : .100699520E-030.00635927E-0 )] - ernucacn : .100134110E-02 050121919E-03libucture profors. : .100441550E-030.00401409E-> 60srofors. : .100000 E+>0 000300000E+> libmask any dartick - O : .100981519E-02 050892290E-0 ibqueuexfft : .100593180E-01 m00539254E-02libqueuexfft (sal wa) : .100338462E-01 m00307692E-02libqueuexfft (mary ge pasg di): .100228841E-01 m00208037E->2 HFXtential for : .100000 E+>0 000300000E+> libqmmm LJ : .100000 E+>0 000300000E+> libqmmm s iduforQ : .100000 E+>0 000300000E+> li JOB STAPLETENES ASat Sep 11 16:13:54:>3g0 <<< Lisampch op:i ps 10 gien=-2.2D-06 pess=-4.9D-06 egy Mi= 0.-110385176 mode=negon ve new ps 2.00 ps d Nt egy Mi= 0.-110385193 lib >>=====p 0 2 li Geome imp"geome im" ->p"geome im" --------- li Out coocoordtes in a.eangoms (s (s lae Eri 10889725989(almcfcvert alma.u. No Ta O ((Cge O ((X Y Z e- -------------- ------------------------- ------------ ------------ 603000 0030000000 0030000000 0030000000 2 603000 0072277412 1025187672 0051107414 Lice vecPmeters os i tice vecvors in a.eangoms (s (s lae Eri 10889725989(almcfcvert alma.u. < 2.120171 10251 .-00001 > < 0.-000022.120505 .-00001 > <3 0. 00722 10251 . 2.047 > < 487 20505 b=487 20505 c 487 20505 < 0. 00 egati.326 0 00001 > <3 0.-00541 .-00541 .ti.624 Aic uniMasg i 12.000000 ******************************************************* * * * NWPW BAND Calculation * * * * undled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * sion #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Sat Sep 11 16:13:54:>3g0 <<< ================put data ======================== lillouiioun Z samVors in Apr intmh Usiudopotential planot intcoreay for thted_fi: pp r Usiudopotential planot intcoreay for thted_fi---bad blouiioun e sa: pp r * Usierated formatted_filename: ./perm5/C.cpp ranError s ag the fil- bad t cel op -lIgno forihe Manlow fi - O emeters anotset -l to:w:cif fi_notice vec.ctue.anError s ag the fil- bad t cel op -lIgno forihe Manlow fi - O emeters anotset -l to:w:cif fi_notice vec.ctue.anError s ag the fil- bad t cel op -lIgno forihe Manlow fi - O emeters anotset -l to:w:cif fi_notice vec.ctue.anput psi filename:./perm5/diamondfcc.movecs War- Fd tru perfosin pe mber of stecal , i in used 4vecal , i i gri : x x 4vecarallmanifpp - O (: hil oft mion s: b3=22.120364ga-000022> < 0.-00003 4.734ga-000022> <3 1.5363652.120364ga 30868 > iprocal la:=< 1.536 10.000 1 0-00541 > < 0.768 5 ati.326 0-00541 > <3 0. 00 1.30000egati.624 b3=tice ve: <=2.54.734 0.1b=2.54.734 0.1 4.73 , k 0.00025-0.0004430.000181> wet to 0.100074 .ks 0.000 2.5003330.0003330>, k 0.-002550.0004421.300361> wet to 0.100074 .ks 0.-003330.5003330.0003330>, k 0.-00 5 004421.300 1> wet to 0.100074 .ks 0.0003330.000 2.5003330>, k 0.0005110.000 10.000361> wet to 0.100074 .ks 0.000 2.500 1.3003330>, k 0.000 2.500 1.300 1> wet to 0.100074 .ks 0.0003330.000 2.-003330>, k 0.0005100.000 2.-00722> wet to 0.100074 .ks 0.0003330.-003330.0003330>, k 0.000 50.-004421.300 1> wet to 0.100074 .ks 0.000 2.5003330.-003330>, k 0.-002550.0004422.-00722> wet to 0.100074 .ks 0.0003330.5003330.-003330>, k 0. 002550.0004422.-00902> wet to 0.100074 .ks 0.0003330.5003330. 00 2>, k 0.0002550.0004422.-00361> wet to 0.100074 .ks 0.000 2.5003330.000 2>, k 0.-002550.0004422.-00180 wet to 0.100074 .ks 0.0003330.-003330.000000 >, k 0.000 50.-004421.300000 wet to 0.100074 .ks 0.0003330.000 2.500000 >, k 0.0005100.000 2.-00180 wet to 0.100037 .ks 0.000 2.500 1.300000 >, k 0.000 0.000 0.000 cutational Chegri s: b3=dionst cutoff= 700 1.ffo 0.16x0.16x0.16( 1875 e gus 1875 ptwo ask)vex8 e gufn 1 cutoff= 350 1.ffo 0.16x0.16x0.16( 751 e gus 751 ptwo ask)vex8 e gufn 2 cutoff= 350 1.ffo 0.16x0.16x0.16( 7470e gus 7470ptwo ask)vex8 e gufn 3 cutoff= 350 1.ffo 0.16x0.16x0.16( 7370e gus 7370ptwo ask)vex8 e gufn 4 cutoff= 350 1.ffo 0.16x0.16x0.16( 7470e gus 7470ptwo ask)vex8 e gufn 5 cutoff= 350 1.ffo 0.16x0.16x0.16( 751 e gus 751 ptwo ask)vex8 e gufn 6 cutoff= 350 1.ffo 0.16x0.16x0.16( 7380e gus 7380ptwo ask)vex8 e gufn 7 cutoff= 350 1.ffo 0.16x0.16x0.16( 7370e gus 7370ptwo ask)vex8 e gufn 8 cutoff= 350 1.ffo 0.16x0.16x0.16( 7380e gus 7380ptwo ask)vex8 e gufn 9 cutoff= 350 1.ffo 0.16x0.16x0.16( 7370e gus 7370ptwo ask)vex8 e gufn 10 cutoff= 350 1.ffo 0.16x0.16x0.16( 7470e gus 7470ptwo ask)vex8 e gufn 11 cutoff= 350 1.ffo 0.16x0.16x0.16( 751 e gus 751 ptwo ask)vex8 e gufn 12 cutoff= 350 1.ffo 0.16x0.16x0.16( 7380e gus 7380ptwo ask)vex8 e gufn 13 cutoff= 350 1.ffo 0.16x0.16x0.16( 751 e gus 751 ptwo ask)vex8 e gufn 14 cutoff= 350 1.ffo 0.16x0.16x0.16( 725 e gus 725 ptwo ask)v aechni latemeters : b3=e lefps 487 508 487 f Nticiouaters 4400 . ometolech =e=0000E-06 (rgy pr) .100100E-06 (dionst )vex8 imum numr 40an pe 11.00> (.5 10 ingy 1.00> ou two) =ergy preculation ===== inpdled Grassman/Stnbfgs mr 40an pe ===== lib >> JOBITERON, AARTED Sat Sep 11 16:13:54: 4g0 <<< r 40 rgy MinnnnnnnnnDeltaEnnnnnnnDeltaRho C------------------------------ lib >>=1 487-001138520399E+>2487-0067983E-08 0.10011592E-06 2 487-001138520400E+>2487-0044133E-08 0.10022087E- Enttolech =e ok. r 40an tellsrmtes id.lib >> JOBITERON, AAEND Sat Sep 11 16:13:54: 4g0 <<< ===== in== inpppomiorf theresults=============== in=v- ber of steasectrpe low up 487.. 1.down 487.. 0> (relatspace) pal = egy Minnnn:87-001138520400E+>24(487-0056926E+>1/)] pal orbis, egy Mi: .1001373026697E+>14( 0.00034326E+>0/asectrpe phartree= egy Minnnn:870009827717018E+> (.53 0024569E+>0/asectrpe pexc-core egy Minnnn:87-003587964864E+>14( 0.-0089699E+>0/asectrpe p)] - egy Minnnn:87-001286487741E+>24(487-0064324E+>1/)] K Fedkinetic egy Min:870008328849218E+>14( 0.00020822E+>1/asectrpe pK FedV_l egy Minnnn:87-001220917194E+>14( 0.-0030573E+> /asectrpe pK FedV_nl egy Minnnn:87-001527379708E+> (.53-0038184E-01/asectrpe pK FedV_H filegy Minn: .1001965543404E+>14( 0.00049139E+>0/asectrpe pK FedV_xc egy Minnnn:87-004677383279E+>14( 0.-0011693E+>1/asectrpe pK FedV_so egy Minnnn:870000000000000E+> (.5.00000000E+> /asectrpe pVil wasCoeff Nt thrn:87-004907634817E+> l llouin zone samnt op: lib >wet to 0.00074074lib > = 0.0003330.0003330.000333> . = 0.00025-0.0004430.000181> orbis, egy Mie : b3004132825E+> (.5110246eV) occ=10 b3004132765E+> (.5110246eV) occ=10 b3001552991E+> (.534.226eV) occ=10 o-001808389E+> (.5-4.921eV) occ=10 llouin zone samnt op: 2lib >wet to 0.00074074lib > = 0.000 2.5003330.000333> . = 0.-002550.0004421.300361> orbis, egy Mie : b3003032382E+> (.5.69252eV) occ=10 b3003023553E+> (.5.69228eV) occ=10 b3002377234E+> (.5.60469eV) occ=10 o-001437662E+> (.5-3.912eV) occ=10 llouin zone samnt op: 3lib >wet to 0.00074074lib > = 0.-003330.0003330.000333> . = 0.-00 5 004421.300 1> orbis, egy Mie : b3003256470E+> (.5.69861eV) occ=10 b3001524392E+> (.5349148eV) occ=10 b3009804561E-0 (.532.668eV) occ=10 b-001595844E-01 (.5-00434eV) occ=10 llouin zone samnt op: 4lib >wet to 0.00074074lib > = 0.0003330.000 2.500333> . = 0.0005110.000 10.000361> orbis, egy Mie : b3003032435E+> (.5.69252eV) occ=10 b3003023560E+> (.5.69228eV) occ=10 b3002377188E+> (.5.60469eV) occ=10 o-001437681E+> (.5-3.912eV) occ=10 llouin zone samnt op: 5lib >wet to 0.00074074lib > = 0.000 2.500 2.500333> . = 0.000 2.500 1.300 1> orbis, egy Mie : b3004140812E+> (.5110268eV) occ=10 b3004139297E+> (.5110264eV) occ=10 om001545080E+> (.5349204eV) occ=10 o-001812686E+> (.5-4.933eV) occ=10 llouin zone samnt op: 6lib >wet to 0.00074074lib > = 0.0003330.000 2.-00333> . = 0.0005100.000 2.-00722> orbis, egy Mie : b3003263044E+> (.5.69879eV) occ=10 o3001523552E+> (.5349146eV) occ=10 b3009843499E-01 (.532.679eV) occ=10 o-001682345E-01 (.5-00458eV) occ=10 llouin zone samnt op: 7lib >wet to 0.00074074lib > = 0.0003330.-003330.000333> . = 0.000 50.-004421.300 1> orbis, egy Mie : b3003256489E+> (.5.69861eV) occ=10 b3001524370E+> (.5349148eV) occ=10 b3009804164E-0 (.532.668eV) occ=10 b-001595525E-01 (.5-00434eV) occ=10 llouin zone samnt op: 8lib >wet to 0.00074074lib > = 0.000 2.5003330.-00333> . = 0.-002550.0004422.-00722> orbis, egy Mie : b3003262992E+> (.5.69879eV) occ=10 o3001523578E+> (.5349146eV) occ=10 b3009843682E-01 (.532.679eV) occ=10 o-001682200E-01 (.5-00458eV) occ=10 llouin zone samnt op: 9lib >wet to 0.00074074lib > = 0.0003330.0003330.-00333> . = 0.0002550.0004422.-00902> orbis, egy Mie : b3003256518E+> (.5369862eV) occ=10 b3001524351E+> (.5349148eV) occ=10 b3009803944E-0 (.532.668eV) occ=10 b-001595474E-01 (.5-00434eV) occ=10 llouin zone samnt op: wet to 0.00074074lib > = 0.0003330.0003330.000000 . = 0.0002550.0004422.-00361> orbis, egy Mie : b3003032456E+> (.5.69252eV) occ=10 b3003023586E+> (.5.69228eV) occ=10 b3002377152E+> (.5360469eV) occ=10 o-001437695E+> (.5-3.912eV) occ=10 llouin zone samnt op: lib >wet to 0.00074074lib > = 0.000 2.5003330.100000> . = 0.-002550.0004422.-00180 orbis, egy Mie : b3004140789E+> (.5110268eV) occ=10 b3004139316E+> (.5110264eV) occ=10 om001545082E+> (.5349204eV) occ=10 o-001812685E+> (.5-4.933eV) occ=10 llouin zone samnt op: 12lib >wet to 0.00074074lib > = 0.0003330.-003330.000000> . = 0.000 50.-004421.300000 orbis, egy Mie : b3003263070E+> (.5.69879eV) occ=10 o3001523533E+> (.5349146eV) occ=10 b3009843269E-01 (.532.679eV) occ=10 o-001682262E-01 (.5-00458eV) occ=10 llouin zone samnt op: 3lib >wet to 0.00074074lib > = 0.0003330.000 2.500000> . = 0.0005100.000 2.-00180 orbis, egy Mie : b3004140779E+> (.5110268eV) occ=10 b3004139365E+> (.5110264eV) occ=10 om001545060E+> (.5349204eV) occ=10 o-001812697E+> (.5-4.933eV) occ=10 llouin zone samnt op: 14lib >wet to 0.00037037lib > = 0.000 2.500 2.500000> . = 0.000 2.500 1.300000 orbis, egy Mie : b3005000381E+> (.513.607eV) occ=10 o3005000345E+> (.513.607eV) occ=10 o3005000280E+> (.513.607eV) occ=10 o-002937430E+> (.5-7.993eV) occ=10 Tl D Calegy Minnn:87-001138520400E+>2====== Sow tracamtes pe ===v- 0.000300000000000000E+> 0 =0.000300000000000000E+> 0 =========================== =aGient thrculation ===================== = Transion force reecs d: (.5.00000000.5.00000000.5.00000000) ===== in== inppI Gient ths============== in=v-I Posin pe (.5.00000000.5.00000000.5.00000000 ) - fd tr 2 (.5.03636585 2636570.5.00096579 ) - fd tr I Force (.5.00000000.5.00000000.5.00000000 ) 2 (.5.00000000.5.00000000.5.00000000 ) C.O.M. (.5.00000000.5.00000000.5.00000000 ) =============== in=============================== ==|F| ===0.000300000E+> lib ==|F|/n =0.000300000E+> lib ==max|Fmic |=0.000300000E+> (.5.00300eV/Angoms () udopotential planot intcoreay for thted_fi: pp r2 Usiudopotential planot intcoreay for thted_fi-bad blouiioun e sa: pp r2 Usierated formatted_filsss lename: ./perm5/C.cpp r2========================= =aSss culation ===================== ===== in== inpke ============= S =0.( 0.-3635278 0.10067544 0.-0000064 ) ==4( 0.-000011 487-1.1721 487-0000111 ) ==4( 0.10047760 0.10047760 0.-1.43462 ) =============== in=================================== ==|S| ===05024848E+>1 ==ps pro= -.132E+>1 au ==4 === -.388E+>3 Mbar ==4 === -.388E+>5 GPa ==4 === -.383E+>94atm ========================= =aSss culation ===================== ===== in== inpcoulomb ============= S =0.( 0.-0007964 0.10003951 . -0000021 ) ==4( 0.-0000036 0.-0006915 0.-0000036 ) ==4( 0.10002793 0.10002794 0.-0008440 ) =============== in=================================== ==|S| ===05014618E+> ==ps pro= -.777E-01 au ==4 === -.229E+>24Mbar ==4 === -.229E+>4 GPa ==4 === -.226E+>84atm ========================= =aSss culation ===================== ===== in== inpll lat============= S =0.( 0.1000535 487-0002540.5.00000090 ) ==4( 0.1000015-0.010004712 0000154 ) ==4( 0.-0001796 0.-0001798 0.10005644 ) =============== in=================================== ==|S| ===05097798E-01 ==ps pro= 00524E-01 au ==4 === 00154E+>24Mbar ==4 === 00154E+>4 GPa ==4 === 00152E+>84atm ========================= =aSss culation ===================== ===== in== inpnonll lat============= S =0.( 0.10006186 0.-0003084.5.00000006 ) ==4( 0.10000011 0.1000536 10000011 ) ==4( 0.-0002180 0.-0002180 0.10006559 ) =============== in=================================== ==|S| ===05011361E+> ==ps pro= 00604E-01 au ==4 === 00178E+>24Mbar ==4 === 00178E+>4 GPa ==4 === 00175E+>84atm ========================= =aSss culation ===================== ===== in== inpxc1t============= S =0.( 0.10027136 0.-00135550.000000008 ) ==4( 0.100000150.000023508 0.100000150) ==4( 0.-0009585 -0009585 00028779 ) =============== in=================================== ==|S| ===05049847E+> ==ps pro= 00265E+> au ==4 === 00779E+>24Mbar ==4 === 00779E+>4 GPa ==4 === 00769E+>84atm ========================= =aSss culation ===================== ===== in== inpxct============= S =0.( 0.10027136 0.-00135550.000000008 ) ==4( 0.100000150.000023508 0.100000150) ==4( 0.-0009585 -0009585 00028779 ) =============== in=================================== ==|S| ===05049847E+> ==ps pro= 00265E+> au ==4 === 00779E+>24Mbar ==4 === 00779E+>4 GPa ==4 === 00769E+>84atm ========================= =aSss culation ===================== ===== in== inpld_ncp============= S =0.( 0.11.04567 -0052345 0.-0000041 ) ==4( 0.-0000071 0.10090522 0.-0000069 ) ==4( 0.-0037013 0.-0037012 0.11.10924 ) =============== in=================================== ==|S| ===05019213E+>1 ==ps pro= 00102E+>1 au ==4 === 00300E+>3 Mbar ==4 === 00300E+>5 GPa ==4 === 00296E+>94atm ========================= =aSss culation ===================== ===== in== inpal gient thr============= S =0.( 0.-0000003 0.-000003 487-0000021 ) ==4( 0.-0000036 0.-0000021 0.-0000037 ) ==4( 0.-0000021 0.-0000021 0.00000004 ) =============== in=================================== ==|S| ===05073468E-0 ib ==ps pro= -.693E-04 au ==4 === -.204E-01 Mbar ==4 === -.204E+>14GPa ==4 === -.201E+>54atm = dE/da === 0.-0000021 dE/db === 0.-0000021 dE/dc === 0.-0000021 dE/d ps pro= 00134E-04 au ==4 === 00393E-024Mbar ==4 === 00393E+> GPa ==4 === 00388E+>44atm = Wrig 1d Ctals, lam phicpIrmation Fil/perm5/diamondfcc.mo.opt dr.cif -ll opt intshif for(w:cif_filshif _l opt.false. out coo filename:./perm5/diamondfcc.movecs War==== Tim 1d = c co lefin secfcc hprolamuex8 :87000497353E+> ibmain loop8 :87000963249E+> libepilamuex8 :87000735459E-01 al = :87000153415E+>1 c co le/ps : .100356759E-01 ==4( 0.1 270luateion s, 11 e serch opes) T lefpp thrdo - O ((((((((((((((((al = fps FFT : .100665079E-01 m00246326E->2 dintpucts at : .100143399E+>0 000531106E->2 geodesic : .100478625E-01 00177269E-02 ffm_dgemm : .100000 E+>0 000300000E+> libfmf_dgemm : .100000 E+>0 000300000E+> libm_donal in to : .100000 E+>0 000300000E+> lib -lm_ss dq : .100000 E+>0 000300000E+> lib -lm_getdonas : .100000 E+>0 000300000E+> lib -lm_sqliq : .100000 E+>0 000300000E+> lib -lm_eigsrt : .100000 E+>0 000300000E+> libexchange coreason per : .100845950E-01 m00313315E-02libll latedopotential fos : .100103307E-02 050382618E-> -excll latedopotential fos : .100261888E-01 000969957E-03libhartree=ential fos : .100165224E-02 050611941E-0 )] - ernucacn : .100492258E-01 000182318E->2libucture profors. : .100122665E-02 050454315E-0 60srofors. : .100000 E+>0 000300000E+> libmask any dartick - O : .100241241E-01 m00893485E-0 ibqueuexfft : .100145135E+> 000537537E->2 queuexfft (sal wa) : .100830999E-01 m00307777E-02libqueuexfft (mary ge pasg di): .100559359E-01 m00207170E->2 HFXtential for : .100000 E+>0 000300000E+> libqmmm LJ : .100000 E+>0 000300000E+> libqmmm s iduforQ : .100000 E+>0 000300000E+> li JOB STAPLETENES ASat Sep 11 16:13:54:>5g0 <<< ==p 0 rgy MinnnnnnDelta EnnnGmaxnnnnnGrm Xrm XmaxnnnW, lo le e- -------------- -------------------------------------------------------- @ 2 -110385204005-3.5D-05 .0000037 10000019. 0000115 .00002150.00 9. ok ok ok ******************************************************* * * * NWPW BAND Calculation * * * * undled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * sion #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Sat Sep 11 16:13:54:>5g0 <<< ================put data ======================== lillouiioun Z samVors in Apr intmh Usiudopotential planot intcoreay for thted_fi: pp r Usiudopotential planot intcoreay for thted_fi---bad blouiioun e sa: pp r * Usierated formatted_filename: ./perm5/C.cpp ranError s ag the fil- bad t cel op -lIgno forihe Manlow fi - O emeters anotset -l to:w:cif fi_notice vec.ctue.anError s ag the fil- bad t cel op -lIgno forihe Manlow fi - O emeters anotset -l to:w:cif fi_notice vec.ctue.anError s ag the fil- bad t cel op -lIgno forihe Manlow fi - O emeters anotset -l to:w:cif fi_notice vec.ctue.anput psi filename:./perm5/diamondfcc.movecs War- Fd tru perfosin pe mber of stecal , i in used 4vecal , i i gri : x x 4vecarallmanifpp - O (: hil oft mion s: b3=4.5.26369 .1000002> < 0. 00 1.34.738 .1000002> <3 1.536368.5.26369 .130869 > iprocal la:=< 1.536 10.000 2.-00541 > < 0.768 5 ati.326 0-00541 > <3 0. 00 1.300000 ati.624 b3=tice ve: <=2.54.738 0.1b=2.54.738 0.1 4.738vex8 , k 0.000255 004421.300180 wet to 0.100074 .ks 0.000 1.3003330.0003330>, k 0.-002550.0004421.300361> wet to 0.100074 .ks 0.-003330.5003330.0003330>, k 0.-00 5 004421.300 1> wet to 0.100074 .ks 0.0003330.000 2.5003330>, k 0.00051 2.500 2.500361> wet to 0.100074 .ks 0.000 2.500 1.3003330>, k 0.000 2.500 1.300 1> wet to 0.100074 .ks 0.0003330.000 2.-003330>, k 0.0005100.000 2.-00722> wet to 0.100074 .ks 0.0003330.-003330.0003330>, k 0.000 50.-004421.300 1> wet to 0.100074 .ks 0.000 1.3003330.-003330>, k 0.-002550.0004422.-00722> wet to 0.100074 .ks 0.0003330.5003330.-003330>, k 0. 002550.0004422.-00902> wet to 0.100074 .ks 0.0003330.5003330. 00 2>, k 0.0002550.0004422.-00361> wet to 0.100074 .ks 0.000 2.5003330.000 2>, k 0.-002550.0004422.-00180 wet to 0.100074 .ks 0.0003330.-003330.000000 >, k 0.000 50.-004421.300000 wet to 0.100074 .ks 0.0003330.000 2.500000 >, k 0.0005100.000 2.-00180 wet to 0.100037 .ks 0.000 2.500 1.300000 >, k 0.000 0.000 0.000 cutational Chegri s: b3=dionst cutoff= 700 1.ffo 0.16x0.16x0.16( 1875 e gus 1875 ptwo ask)vex8 e gufn 1 cutoff= 350 1.ffo 0.16x0.16x0.16( 751 e gus 751 ptwo ask)vex8 e gufn 2 cutoff= 350 1.ffo 0.16x0.16x0.16( 7490e gus 7490ptwo ask)vex8 e gufn 3 cutoff= 350 1.ffo 0.16x0.16x0.16( 7400e gus 7400ptwo ask)vex8 e gufn 4 cutoff= 350 1.ffo 0.16x0.16x0.16( 7490e gus 7490ptwo ask)vex8 e gufn 5 cutoff= 350 1.ffo 0.16x0.16x0.16( 751 e gus 751 ptwo ask)vex8 e gufn 6 cutoff= 350 1.ffo 0.16x0.16x0.16( 7400e gus 7400ptwo ask)vex8 e gufn 7 cutoff= 350 1.ffo 0.16x0.16x0.16( 7400e gus 7400ptwo ask)vex8 e gufn 8 cutoff= 350 1.ffo 0.16x0.16x0.16( 7400e gus 7400ptwo ask)vex8 e gufn 9 cutoff= 350 1.ffo 0.16x0.16x0.16( 7400e gus 7400ptwo ask)vex8 e gufn 10 cutoff= 350 1.ffo 0.16x0.16x0.16( 7490e gus 7490ptwo ask)vex8 e gufn 11 cutoff= 350 1.ffo 0.16x0.16x0.16( 751 e gus 751 ptwo ask)vex8 e gufn 12 cutoff= 350 1.ffo 0.16x0.16x0.16( 7400e gus 7400ptwo ask)vex8 e gufn 13 cutoff= 350 1.ffo 0.16x0.16x0.16( 751 e gus 751 ptwo ask)vex8 e gufn 14 cutoff= 350 1.ffo 0.16x0.16x0.16( 725 e gus 725 ptwo ask)v aechni latemeters : b3=e lefps 487 508 487 f Nticiouaters 4400 . ometolech =e=0000E-06 (rgy pr) .100100E-06 (dionst )vex8 imum numr 40an pe 11.00> (.5 10 ingy 1.00> ou two) =ergy preculation ===== inpdled Grassman/Stnbfgs mr 40an pe ===== lib >> JOBITERON, AARTED Sat Sep 11 16:13:54: 6g0 <<< r 40 rgy MinnnnnnnnnDeltaEnnnnnnnDeltaRho C------------------------------ lib >>=1 487-001138525269E+>2487-0098400E-07 30018381E-05 2 487-001138525275E+>2487-0064512E-07 30020079E-09lib Enttolech =e ok. r 40an tellsrmtes id.lib >> JOBITERON, AAEND Sat Sep 11 16:13:54: 6g0 <<< ===== in== inpppomiorf theresults=============== in=v- ber of steasectrpe low up 487.. 1.down 487.. 0> (relatspace) pal = egy Minnnn:87-001138525275E+>24(487-0056926E+>1/)] pal orbis, egy Mi: .1001369837872E+>14( 0.00034246E+>0/asectrpe phartree= egy Minnnn:870009832448305E+> (.5.10024581E+> /asectrpe pexc-core egy Minnnn:87-003587234418E+>14( 0.-0089681E+> /asectrpe p)] - egy Minnnn:87-001286102518E+>24(487-0064305E+>1/)] K Fedkinetic egy Min:870008325958899E+>14( 0.00020815E+>1/asectrpe pK FedV_l egy Minnnn:87-001223687766E+>14( 0.-0030592E+> /asectrpe pK FedV_nl egy Minnnn:87-001523522190E+> (.5.-0038088E-01/asectrpe pK FedV_H filegy Minn: .1001966489661E+>14( 0.00049162E+> /asectrpe pK FedV_xc egy Minnnn:87-004676413801E+>14( 0.-0011691E+>1/asectrpe pK FedV_so egy Minnnn:870000000000000E+> (.5.00000000E+> /asectrpe pVil wasCoeff Nt thrn:87-004907499754E+> llouin zone samnt op: lib >wet to 0.00074074lib > = 0.0003330.0003330.000333> . = 0.000255 004421.300180 orbis, egy Mie : b3004132365E+> (.5110245eV) occ=10 b3004132279E+> (.5110245eV) occ=10 b3001544117E+> (.5349202eV) occ=10 b-001813417E+> (.5-4.935eV) occ=10 llouin zone samnt op: 2lib >wet to 0.00074074lib > = 0.000 2.5003330.000333> . = 0.-002550.0004421.300361> orbis, egy Mie : b3003024199E+> (.5.69229eV) occ=10 o3003023112E+> (.5.69226eV) occ=10 o 002372126E+> (.5.6.455eV) occ=10 b-001440181E+> (.5-3.919eV) occ=10 llouin zone samnt op: 3lib >wet to 0.00074074lib > = 0.-003330.0003330.000333> . = 0.-00 5 004421.300 1> orbis, egy Mie : b3003254736E+> (.5.69857eV) occ=10 o3001521018E+> (.5340139eV) occ=10 o3009780642E-01 (.532.661eV) occ=10 b-001669042E-01 (.5-00454eV) occ=10 llouin zone samnt op: 4lib >wet to 0.00074074lib > = 0.0003330.000 2.500333> . = 0.00051 2.500 2.500361> orbis, egy Mie : b3003024167E+> (.5.69229eV) occ=10 o3003023071E+> (.5.69226eV) occ=10 o 002372181E+> (.5.6.455eV) occ=10 b-001440159E+> (.5-3.919eV) occ=10 llouin zone samnt op: 5lib >wet to 0.00074074lib > = 0.000 2.500 2.500333> . = 0.000 2.500 1.300 1> orbis, egy Mie : b3004133353E+> (.5110248eV) occ=10 b3004133164E+> (.5110247eV) occ=10 o3001543091E+> (.534.199eV) occ=10 b-001813988E+> (.5-4.936eV) occ=10 llouin zone samnt op: 6lib >wet to 0.00074074lib > = 0.0003330.000 2.-00333> . = 0.0005100.000 2.-00722> orbis, egy Mie : b3003255490E+> (.5.69859eV) occ=10 o3001520957E+> (.5340139eV) occ=10 o3009786437E-01 (.532.663eV) occ=10 o-001680668E-01 (.5-00457eV) occ=10 llouin zone samnt op: 7lib >wet to 0.00074074lib > = 0.0003330.-003330.000333> . = 0.000 50.-004421.300 1> orbis, egy Mie : b3003254690E+> (.5.69857eV) occ=10 o3001521047E+> (.5340139eV) occ=10 o3009780969E-01 (.532.662eV) occ=10 b-001669099E-01 (.5-00454eV) occ=10 llouin zone samnt op: 8lib >wet to 0.00074074lib > = 0.000 2.5003330.-00333> . = 0.-002550.0004422.-00722> orbis, egy Mie : b3003255529E+> (.5.69859eV) occ=10 o3001520928E+> (.5340139eV) occ=10 o3009786068E-01 (.532.663eV) occ=10 o-001680517E-01 (.5-00457eV) occ=10 llouin zone samnt op: 9lib >wet to 0.00074074lib > = 0.0003330.0003330.-00333> . = 0.0002550.0004422.-00902> orbis, egy Mie : b3003254577E+> (.5.69856eV) occ=10 b3001521097E+> (.5340139eV) occ=10 o3009781173E-01 (.532.662eV) occ=10 b-001668580E-01 (.5-00454eV) occ=10 llouin zone samnt op: wet to 0.00074074lib > = 0.0003330.0003330.000000 . = 0.0002550.0004422.-00361> orbis, egy Mie : b3003024179E+> (.5.69229eV) occ=10 o3003022950E+> (.5.69226eV) occ=10 o 002372264E+> (.5.6.455eV) occ=10 b-001440126E+> (.5-3.919eV) occ=10 llouin zone samnt op: lib >wet to 0.00074074lib > = 0.000 2.5003330.100000> . = 0.-002550.0004422.-00180 orbis, egy Mie : b3004133465E+> (.5110248eV) occ=10 b3004133166E+> (.5110247eV) occ=10 o3001543030E+> (.534.199eV) occ=10 b-001814021E+> (.5-4.936eV) occ=10 llouin zone samnt op: 12lib >wet to 0.00074074lib > = 0.0003330.-003330.000000> . = 0.000 50.-004421.300000 orbis, egy Mie : b3003255476E+> (.5.69859eV) occ=10 o3001520994E+> (.5340139eV) occ=10 o3009787276E-01 (.532.663eV) occ=10 o-001681497E-01 (.5-00458eV) occ=10 llouin zone samnt op: 3lib >wet to 0.00074074lib > = 0.0003330.000 2.500000> . = 0.0005100.000 2.-00180 orbis, egy Mie : b3004133495E+> (.5110248eV) occ=10 b3004133143E+> (.5110247eV) occ=10 o3001543025E+> (.534.199eV) occ=10 b-001814023E+> (.5-4.936eV) occ=10 llouin zone samnt op: 14lib >wet to 0.00037037lib > = 0.000 2.500 2.500000> . = 0.000 2.500 1.300000 orbis, egy Mie : b3004994503E+> (.513.591eV) occ=10 b3004994439E+> (.513.591eV) occ=10 b3004994356E+> (.513.590eV) occ=10 o-002938943E+> (.5-7.997eV) occ=10 Tl D Calegy Minnn:87-001138525275E+>2====== Sow tracamtes pe ===v- 0.000300000000000000E+> 0 =0.000300000000000000E+> 0 = Wrig 1d Ctals, lam phicpIrmation Fil/perm5/diamondfcc.mo.opt dr.cif -ll opt intshif for(w:cif_filshif _l opt.false. out coo filename:./perm5/diamondfcc.movecs War==== Tim 1d = c co lefin secfcc hprolamuex8 :87000538339E+> libmain loop8 :87000371773E+> ibepilamuex8 :87000752840E-01 al = :87000985396E+> ibc co le/ps : .100137694E-01 ==4( 0.1 270luateion s, 11 e serch opes) T lefpp thrdo - O ((((((((((((((((al = fps FFT : .100648407E-01 m00240151E->2 dintpucts at : .100770138E-01 000285236E->2 geodesic : .100474977E-01 m00175918E->2libffm_dgemm : .100000 E+>0 000300000E+> libfmf_dgemm : .100000 E+>0 000300000E+> libm_donal in to : .100000 E+>0 000300000E+> lib -lm_ss dq : .100000 E+>0 000300000E+> lib -lm_getdonas : .100000 E+>0 000300000E+> lib -lm_sqliq : .100000 E+>0 000300000E+> lib -lm_eigsrt : .100000 E+>0 000300000E+> libexchange coreason per : .100815587E-01 m00302069E-02 ll latedopotential fos : .100929832E-04 m00344382E-05lib-excll latedopotential fos : .100192881E-01 m00714373E-03libhartree=ential fos : .100160956E-02 050596135E-0 )] - ernucacn : .100270700E-02 050100259E-03libucture profors. : .100104690E-02 050387739E-0 60srofors. : .100000 E+>0 000300000E+> libmask any dartick - O : .100202834E-01 m00751239E-03libqueuexfft : .100145202E+> 000537784E-02 queuexfft (sal wa) : .100831493E-01 m00307960E-02 queuexfft (mary ge pasg di): .100560147E-01 m00207462E-02 HFXtential for : .100000 E+>0 000300000E+> libqmmm LJ : .100000 E+>0 000300000E+> libqmmm s iduforQ : .100000 E+>0 000300000E+> li JOB STAPLETENES ASat Sep 11 16:13:54:>6g0 <<< Lisampch op:i ps 10 gien=-6.5D-06 pess=-4.2D-05 egy Mi= 0.-110385253 mode=negon ve new ps 2.00 ps d Nt egy Mi= 0.-110385386 lib >>=====p 0 3 li Geome imp"geome im" ->p"geome im" --------- li Out coocoordtes in a.eangoms (s (s lae Eri 10889725989(almcfcvert alma.u. No Ta O ((Cge O ((X Y Z e- -------------- ------------------------- ------------ ------------ 603000 0030000000 0030000000 0030000000 2 603000 00724746 1025530862 0051248243 Lice vecPmeters os i tice vecvors in a.eangoms (s (s lae Eri 10889725989(almcfcvert alma.u. < 2.120173 10256 00301 > < 0. 00 12.1205100.000 1 > <3 0. 00725 10256 2.048 > < 487 205091b=2.52.1205100c 487 20509 < 0.768 12.1i.326 0-00 1 > <3 0.-005420.-005420.ti.624 Aic uniMasg i 12.000000 ******************************************************* * * * NWPW BAND Calculation * * * * undled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * sion #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Sat Sep 11 16:13:54:>6g0 <<< ================put data ======================== lillouiioun Z samVors in Apr intmh Usiudopotential planot intcoreay for thted_fi: pp r Usiudopotential planot intcoreay for thted_fi---bad blouiioun e sa: pp r * Usierated formatted_filename: ./perm5/C.cpp ranError s ag the fil- bad t cel op -lIgno forihe Manlow fi - O emeters anotset -l to:w:cif fi_notice vec.ctue.anError s ag the fil- bad t cel op -lIgno forihe Manlow fi - O emeters anotset -l to:w:cif fi_notice vec.ctue.anError s ag the fil- bad t cel op -lIgno forihe Manlow fi - O emeters anotset -l to:w:cif fi_notice vec.ctue.anput psi filename:./perm5/diamondfcc.movecs War- Fd tru perfosin pe mber of stecal , i in used 4vecal , i i gri : x x 4vecarallmanifpp - O (: hil oft mion s: b3=6 2.3730.000 22> < 0. 00 22.1..7421.3000022> <3 1.536370.5.2.3730.03.870 > iprocal la:=< 1.536 10.768 12.-005420> < 0.768 6 ati.326 0-005420> <3 0. 00 1.768 12.1i.624 b3=tice ve: <=2.54.7421.31b=2.54.7421.31 4.742vex8 , k 0.000255 004410.000180 wet to 0.100074 .ks 0.000 1.3003330.0003330>, k 0.-002550.0004421.300361> wet to 0.100074 .ks 0.-003330.5003330.0003330>, k 0.-00 60.0004421.300 1> wet to 0.100074 .ks 0.0003330.000 2.5003330>, k 0.00051 2.500 2.500361> wet to 0.100074 .ks 0.000 2.500 1.3003330>, k 0.000 2.500 1.300 1> wet to 0.100074 .ks 0.0003330.000 2.-003330>, k 0.0005100.000 2.-00722> wet to 0.100074 .ks 0.0003330.-003330.0003330>, k 0.000 60.-004421.300 1> wet to 0.100074 .ks 0.000 1.3003330.-003330>, k 0.-002550.0004422.-00722> wet to 0.100074 .ks 0.0003330.5003330.-003330>, k 0. 002550.0004422.-00902> wet to 0.100074 .ks 0.0003330.5003330. 00 2>, k 0.0002550.0004422.-00361> wet to 0.100074 .ks 0.000 2.5003330.000 2>, k 0.-002550.0004422.-00181> wet to 0.100074 .ks 0.0003330.-003330.000000 >, k 0.000 60.-004421.300000 wet to 0.100074 .ks 0.0003330.000 2.500000 >, k 0.0005100.000 2.-00181> wet to 0.100037 .ks 0.000 2.500 1.300000 >, k 0.000 0.000 0.000 cutational Chegri s: b3=dionst cutoff= 700 1.ffo 0.16x0.16x0.16( 1875 e gus 1875 ptwo ask)vex8 e gufn 1 cutoff= 350 1.ffo 0.16x0.16x0.16( 751 e gus 751 ptwo ask)vex8 e gufn 2 cutoff= 350 1.ffo 0.16x0.16x0.16( 7490e gus 7490ptwo ask)vex8 e gufn 3 cutoff= 350 1.ffo 0.16x0.16x0.16( 7400e gus 7400ptwo ask)vex8 e gufn 4 cutoff= 350 1.ffo 0.16x0.16x0.16( 7490e gus 7490ptwo ask)vex8 e gufn 5 cutoff= 350 1.ffo 0.16x0.16x0.16( 751 e gus 751 ptwo ask)vex8 e gufn 6 cutoff= 350 1.ffo 0.16x0.16x0.16( 7400e gus 7400ptwo ask)vex8 e gufn 7 cutoff= 350 1.ffo 0.16x0.16x0.16( 7400e gus 7400ptwo ask)vex8 e gufn 8 cutoff= 350 1.ffo 0.16x0.16x0.16( 7400e gus 7400ptwo ask)vex8 e gufn 9 cutoff= 350 1.ffo 0.16x0.16x0.16( 7400e gus 7400ptwo ask)vex8 e gufn 10 cutoff= 350 1.ffo 0.16x0.16x0.16( 7490e gus 7490ptwo ask)vex8 e gufn 11 cutoff= 350 1.ffo 0.16x0.16x0.16( 751 e gus 751 ptwo ask)vex8 e gufn 12 cutoff= 350 1.ffo 0.16x0.16x0.16( 7400e gus 7400ptwo ask)vex8 e gufn 13 cutoff= 350 1.ffo 0.16x0.16x0.16( 751 e gus 751 ptwo ask)vex8 e gufn 14 cutoff= 350 1.ffo 0.16x0.16x0.16( 725 e gus 725 ptwo ask)v aechni latemeters : b3=e lefps 487 508 487 f Nticiouaters 4400 . ometolech =e=0000E-06 (rgy pr) .100100E-06 (dionst )vex8 imum numr 40an pe 11.00> ( 5 10 ingy 1.00> ou two) =ergy preculation ===== inpdled Grassman/Stnbfgs mr 40an pe ===== lib >> JOBITERON, AARTED Sat Sep 11 16:13:54: 7g0 <<< r 40 rgy MinnnnnnnnnDeltaEnnnnnnnDeltaRho C------------------------------ lib >>=1 487-001138525044E+>2487-0099288E-07 30018257E-05 2 487-001138525051E+>2487-0069601E-07 30019062E-09lib Enttolech =e ok. r 40an tellsrmtes id.lib >> JOBITERON, AAEND Sat Sep 11 16:13:54: 7g0 <<< ===== in== inpppomiorf theresults=============== in=v- ber of steasectrpe low up 487.. 1.down 487.. 0> (relatspace) pal = egy Minnnn:87-001138525051E+>24(487-0056926E+>1/)] pal orbis, egy Mi: .1001366678655E+>14( 0.00034167E+> /asectrpe phartree= egy Minnnn:870009837015852E+> (.53 0024593E+> /asectrpe pexc-core egy Minnnn:87-003586491727E+>14( 0.-0089662E+> /asectrpe p)] - egy Minnnn:87-001285716609E+>24(487-0064286E+>1/)] K Fedkinetic egy Min:870008322943965E+>14( 0.00020807E+>1/asectrpe pK FedV_l egy Minnnn:87-001224421488E+>14( 0.-0030611E+> /asectrpe pK FedV_nl egy Minnnn:87-001518794504E+> (.53-0037970E->1/asectrpe pK FedV_H filegy Minn: .1001967403170E+>14( 0.00049185E+> /asectrpe pK FedV_xc egy Minnnn:87-004675430242E+>14( 0.-0011689E+>1/asectrpe pK FedV_so egy Minnnn:870000000000000E+> (.5.00000000E+> /asectrpe pVil wasCoeff Nt thrn:87-004907311676E+> llouin zone samnt op: lib >wet to 0.00074074lib > = 0.0003330.0003330.000333> . = 0.000255 004410.000180 orbis, egy Mie : b3004131933E+> (.5110244eV) occ=10 om004131700E+> (.5110243eV) occ=10 o 001535254E+> (.5340178eV) occ=10 b-001818474E+> (.5-4.948eV) occ=10 llouin zone samnt op: 2lib >wet to 0.00074074lib > = 0.000 2.5003330.000333> . = 0.-002550.0004421.300361> orbis, egy Mie : b3003022641E+> (.5.69225eV) occ=10 b3003016372E+> (.5.69208eV) occ=10 b3002366978E+> (.5360441eV) occ=10 b-001442714E+> (.5-3.926eV) occ=10 llouin zone samnt op: 3lib >wet to 0.00074074lib > = 0.-003330.0003330.000333> . = 0.-00 60.0004421.300 1> orbis, egy Mie : b3003253116E+> (.5.69852eV) occ=10 b 00151 66E+> (.5340130eV) occ=10 o0009758056E-01 (.532.655eV) occ=10 b-001742753E-01 (.5-00474eV) occ=10 llouin zone samnt op: 4lib >wet to 0.00074074lib > = 0.0003330.000 2.500333> . = 0.00051 2.500 2.500361> orbis, egy Mie : b3003022552E+> (.5.69225eV) occ=10 b3003016256E+> (.5.69208eV) occ=10 b3002367134E+> (.5360441eV) occ=10 b-001442651E+> (.5-3.926eV) occ=10 llouin zone samnt op: 5lib >wet to 0.00074074lib > = 0.000 2.500 2.500333> . = 0.000 2.500 1.300 1> orbis, egy Mie : b3004127010E+> (.5110230eV) occ=10 o0004125895E+> (.5110227eV) occ=10 o3001541075E+> (.534.194eV) occ=10 o-001815322E+> (.5-4.940eV) occ=10 llouin zone samnt op: 6lib >wet to 0.00074074lib > = 0.0003330.000 2.-00333> . = 0.0005100.000 2.-00722> orbis, egy Mie : b3003248309E+> (.5.69839eV) occ=10 o3001518340E+> (.534.132eV) occ=10 b 009729276E-01 (.532.647eV) occ=10 o-001679393E-01 (.5-00457eV) occ=10 llouin zone samnt op: 7lib >wet to 0.00074074lib > = 0.0003330.-003330.000333> . = 0.000 60.-004421.300 1> orbis, egy Mie : b3003253006E+> (.5.69852eV) occ=10 b 00151 747E+> (.5340130eV) occ=10 o0009759104E-01 (.532.656eV) occ=10 o-001743180E-01 (.5-00474eV) occ=10 llouin zone samnt op: 8lib >wet to 0.00074074lib > = 0.000 2.5003330.-00333> . = 0.-002550.0004422.-00722> orbis, egy Mie : b3003248439E+> (.5.69840eV) occ=10 o3001518256E+> (.5.40131eV) occ=10 b3009728358E-01 (.532.647eV) occ=10 o-001679236E->1 (.5-00457eV) occ=10 llouin zone samnt op: 9lib >wet to 0.00074074lib > = 0.0003330.0003330.-00333> . = 0.0002550.0004422.-00902> orbis, egy Mie : b3003252751E+> (.5.69851eV) occ=10 b300151 866E+> (.5340130eV) occ=10 o0009759744E-01 (.532.656eV) occ=10 o-001742198E-01 (.5-00474eV) occ=10 llouin zone samnt op: wet to 0.00074074lib > = 0.0003330.0003330.000000 . = 0.0002550.0004422.-00361> orbis, egy Mie : b3003022285E+> (.5.69224eV) occ=10 om003016259E+> (.5.69208eV) occ=10 b3002367335E+> (.5360442eV) occ=10 b-001442571E+> (.5-3.925eV) occ=10 llouin zone samnt op: lib >wet to 0.00074074lib > = 0.000 2.5003330.100000> . = 0.-002550.0004422.-00181> orbis, egy Mie : b3004127025E+> (.5110230eV) occ=10 o0004126109E+> (.5110228eV) occ=10 b3001540950E+> (.5.4.193eV) occ=10 o-001815390E+> (.5-4.940eV) occ=10 llouin zone samnt op: 12lib >wet to 0.00074074lib > = 0.0003330.-003330.000000> . = 0.000 60.-004421.300000 orbis, egy Mie : b3003248255E+> (.5.69839eV) occ=10 o3001518434E+> (.534.132eV) occ=10 b 009731184E-01 (.532.648eV) occ=10 b-001681137E-01 (.5-00457eV) occ=10 llouin zone samnt op: 3lib >wet to 0.00074074lib > = 0.0003330.000 2.500000> . = 0.0005100.000 2.-00181> orbis, egy Mie : b3004126908E+> (.5110230eV) occ=10 o0004126203E+> (.5110228eV) occ=10 b3001540962E+> (.5.4.193eV) occ=10 o-001815383E+> (.5-4.940eV) occ=10 llouin zone samnt op: 14lib >wet to 0.00037037lib > = 0.000 2.500 2.500000> . = 0.000 2.500 1.300000 orbis, egy Mie : b3004988670E+> (.513.575eV) occ=10 b3004988510E+> (.513.575eV) occ=10 b3004988332E+> (.513.574eV) occ=10 o-002940487E+> (.5-80002eV) occ=10 Tl D Calegy Minnn:87-001138525051E+>2====== Sow tracamtes pe ===v- 0.000300000000000000E+> 0 =0.000300000000000000E+> 0 =========================== =aGient thrculation ===================== = Transion force reecs d: (.5.00000000.5.00000000.5.00000000) ===== in== inppI Gient ths============== in=v-I Posin pe (.5.00000000.5.00000000.5.00000000 ) - fd tr 2 (.5.03636957 32.37219. b 0096845 ) - fd tr I Force (.5.00000000.5.00000000.5.00000000 ) 2 (.5.00000000.5.00000000.5.00000000 ) C.O.M. (.5.00000000.5.00000000.5.00000000 ) =============== in=============================== ==|F| ===0.000300000E+> lib ==|F|/n =0.000300000E+> lib ==max|Fmic |=0.000300000E+> (.5.00300eV/Angoms () udopotential planot intcoreay for thted_fi: pp r2 Usiudopotential planot intcoreay for thted_fi-bad blouiioun e sa: pp r2 Usierated formatted_filsss lename: ./perm5/C.cpp r2========================= =aSss culation ===================== ===== in== inpke ============= S =0.( 0.-3635210 .5.0067672 5.00000047 ) ==4( 0.10000077 0.-36170550.010000085 ) ==4( 0.10047857 0.10047859 0.-3643434 ) =============== in=================================== ==|S| ===05024843E+>1 ps pro= -.132E+>14au ==4 === -0388E+>34Mbar ==4 === -0388E+>5 GPa ==4 === -0383E+>94atm ========================= =aSss culation ===================== ===== in== inpcoulomb ============= S =0.( 0.-0008002 5.00004024.5.00000015 ) ==4( 0.10000027 0.-0006917 0.10000026 ) ==4( 0.10002846 0.10002845 0.-0008495 ) =============== in=================================== ==|S| ===05014712E+> ps pro= -.780E-01 au ==4 === -0230E+>24Mbar ==4 === -0230E+>4 GPa ==4 === -0227E+>84atm ========================= =aSss culation ===================== ===== in== inpll lat============= S =0.( 0.10005557 0.-0002876 0.-0000063 ) ==4( 0.768 113 0.10004757 0.-0000107 ) ==4( 0.-0002035 0.-0002032 5.00005925 ) =============== in=================================== ==|S| ===05010256E+> ps pro= 00 1E-01 au ==4 === 00159E+>24Mbar ==4 === 00159E+>4 GPa ==4 === 00157E+>84atm ========================= =aSss culation ===================== ===== in== inpnonll lat============= S =0.( 0.10006167 0.-0003090 0.-0000005 ) ==4( 0.-0000008 5.00005337 0.-0000008 ) ==4( 0.-0002185 0.-0002186 0.10006543 ) =============== in=================================== ==|S| ===05011333E+> ps pro= 00602E-01 au ==4 === 00177E+>24Mbar ==4 === 00177E+>4 GPa ==4 === 00175E+>84atm ========================= =aSss culation ===================== ===== in== inpxc1t============= S =0.( 0.10027123 0.-0013570 0.-0000006 ) ==4( 0.-0000010 .5.0023484 0.-0000011 ) ==4( 0.-0009596 0.-0009596 0..0028771 ) =============== in=================================== ==|S| ===05049832E+> ps pro= 00265E+> au ==4 === 00778E+>24Mbar ==4 === 00778E+>4 GPa ==4 === 00768E+>84atm ========================= =aSss culation ===================== ===== in== inpxct============= S =0.( 0.10027123 0.-0013570 0.-0000006 ) ==4( 0.-0000010 .5.0023484 0.-0000011 ) ==4( 0.-0009596 0.-0009596 0..0028771 ) =============== in=================================== ==|S| ===05049832E+> ps pro= 00265E+> au ==4 === 00778E+>24Mbar ==4 === 00778E+>4 GPa ==4 === 00768E+>84atm ========================= =aSss culation ===================== ===== in== inpld_ncp============= S =0.( 0.11004372487-0052139. b 0000029 ) ==4( 0.100000550.0100904150.010000045 ) ==4( 0.-0036870 0.-0036874 0.11010690 ) =============== in=================================== ==|S| ===05019172E+>1 ps pro= 50102E+>14au ==4 === 00300E+>34Mbar ==4 === 00300E+>5 GPa ==4 === 00296E+>94atm ========================= =aSss culation ===================== ===== in== inpal gient thr============= S =0.( 0.10000007 0.10000021 0.10000017 ) ==4( 0.10000028 0.10000021 0.10000030 ) ==4( 0.10000016 0.10000017 0.-0000001 ) =============== in=================================== ==|S| ===05058495E-03lib ps pro= 50908E-04 au ==4 === 00267E-01 Mbar ==4 === 00267E+>14GPa ==4 === 00264E+>54atm = dE/da === 0.10000020 dE/db === 0.10000021 dE/dc === 0.10000020 dE/d GPa ==4 === -0368E+>4 atm = Wrig 1d Ctals, lam phicpIrmation Fil/perm5/diamondfcc.mo.opt dr.cif -ll opt intshif for(w:cif_filshif _l opt.false. out coo filename:./perm5/diamondfcc.movecs War==== Tim 1d = c co lefin secfcc hprolamuex8 :87000496797E+> ibmain loop8 :87000952283E+> ibepilamuex8 :87000738330E-01 al = :87000152291E+>1 ibc co le/ps : .100366263E-01 ==4( 0.1 260luateion s, 11 e serch opes) T lefpp thrdo - O ((((((((((((((((al = fps FFT : .100641783E-01 m00246840E-02 dintpucts at : .100143257E+> 050550988E->2libgeodesic : .100470548E-01 000180980E-02 ffm_dgemm : .100000 E+>0 000300000E+> libfmf_dgemm : .100000 E+>0 000300000E+> libm_donal in to : .100000 E+>0 000300000E+> lib -lm_ss dq : .100000 E+>0 000300000E+> lib -lm_getdonas : .100000 E+>0 000300000E+> lib -lm_sqliq : .100000 E+>0 000300000E+> lib -lm_eigsrt : .100000 E+>0 000300000E+> libexchange coreason per : .100816810E-01 m00314158E->2libll latedopotential fos : .100104284E-02.100401093E-0 -excll latedopotential fos : .100255501E-01 m00982697E-03libhartree=ential fos : .100162101E-02.100623464E-0 )] - ernucacn : .100493333E-01 000189744E-02libucture profors. : .100117301E-02.100451156E-0 60srofors. : .100000 E+>0 000300000E+> libmask any dartick - O : .100235012E-01 m00903891E-03libqueuexfft : .100139429E+> 050536264E-02 queuexfft (sal wa) : .100800294E-01 m00307805E-02 queuexfft (mary ge pasg di): .100536252E-01 m00206251E->2 HFXtential for : .100000 E+>0 000300000E+> libqmmm LJ : .100000 E+>0 000300000E+> libqmmm s iduforQ : .100000 E+>0 000300000E+> li JOB STAPLETENES ASat Sep 11 16:13:54:>8g0 <<< ==p 0 rgy MinnnnnnDelta EnnnGmaxnnnnnGrm Xrm XmaxnnnW, lo le e- -------------- -------------------------------------------------------- @ -110385250515-4.7D-05 10000030 00000015 00000477 00000909. b 51109 ok ok ******************************************************* * * * NWPW BAND Calculation * * * * undled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * sion #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Sat Sep 11 16:13:54:>8g0 <<< ================put data ======================== lillouiioun Z samVors in Apr intmh Usiudopotential planot intcoreay for thted_fi: pp r Usiudopotential planot intcoreay for thted_fi---bad blouiioun e sa: pp r * Usierated formatted_filename: ./perm5/C.cpp ranError s ag the fil- bad t cel op -lIgno forihe Manlow fi - O emeters anotset -l to:w:cif fi_notice vec.ctue.anError s ag the fil- bad t cel op -lIgno forihe Manlow fi - O emeters anotset -l to:w:cif fi_notice vec.ctue.anError s ag the fil- bad t cel op -lIgno forihe Manlow fi - O emeters anotset -l to:w:cif fi_notice vec.ctue.anput psi filename:./perm5/diamondfcc.movecs War- Fd tru perfosin pe mber of stecal , i in used 4vecal , i i gri : x x 4vecarallmanifpp - O (: hil oft mion s: b3=4 0.26369 .1000002> < 0. 00 02.1..739 .1000002> <3 1.536368 0.26369 .13.869 > iprocal la:=< 1.536 10. 00 02.-005410> < 0.768 5 10326 0-005410> <3= 0.000 2.500 1.3i.624 b3=tice ve: <=2.54.739. b b=2.54.739. b 4.739 , k 0.000255 004421.300180 wet to 0.100074 .ks 0.000 2.5003330.0003330>, k 0.-002550.0004421.300361> wet to 0.100074 .ks 0.-003330.5003330.0003330>, k 0.-00 5 004421.300 1> wet to 0.100074 .ks 0.0003330.000 2.5003330>, k 0.00051 2.500 2.500361> wet to 0.100074 .ks 0.000 2.500 1.3003330>, k 0.000 2.500 1.300 1> wet to 0.100074 .ks 0.0003330.000 2.-003330>, k 0.0005100.000 2.-00722> wet to 0.100074 .ks 0.0003330.-003330.0003330>, k 0.000 50.-004421.300 1> wet to 0.100074 .ks 0.000 2.5003330.-003330>, k 0.-002550.0004422.-00722> wet to 0.100074 .ks 0.0003330.5003330.-003330>, k 0. 002550.0004422.-00902> wet to 0.100074 .ks 0.0003330.5003330. 00 2>, k 0.0002550.0004422.-00361> wet to 0.100074 .ks 0.000 2.5003330.000 2>, k 0.-002550.0004422.-00180 wet to 0.100074 .ks 0.0003330.-003330.000000 >, k 0.000 50.-004421.300000 wet to 0.100074 .ks 0.0003330.000 2.500000 >, k 0.0005100.000 2.-00180 wet to 0.100037 .ks 0.000 2.500 1.300000 >, k 0.000 0.000 0.000 cutational Chegri s: b3=dionst cutoff= 700 1.ffo 0.16x0.16x0.16( 1875 e gus 1875 ptwo ask)vex8 e gufn 1 cutoff= 350 1.ffo 0.16x0.16x0.16( 751 e gus 751 ptwo ask)vex8 e gufn 2 cutoff= 350 1.ffo 0.16x0.16x0.16( 7490e gus 7490ptwo ask)vex8 e gufn 3 cutoff= 350 1.ffo 0.16x0.16x0.16( 7400e gus 7400ptwo ask)vex8 e gufn 4 cutoff= 350 1.ffo 0.16x0.16x0.16( 7490e gus 7490ptwo ask)vex8 e gufn 5 cutoff= 350 1.ffo 0.16x0.16x0.16( 751 e gus 751 ptwo ask)vex8 e gufn 6 cutoff= 350 1.ffo 0.16x0.16x0.16( 7400e gus 7400ptwo ask)vex8 e gufn 7 cutoff= 350 1.ffo 0.16x0.16x0.16( 7400e gus 7400ptwo ask)vex8 e gufn 8 cutoff= 350 1.ffo 0.16x0.16x0.16( 7400e gus 7400ptwo ask)vex8 e gufn 9 cutoff= 350 1.ffo 0.16x0.16x0.16( 7400e gus 7400ptwo ask)vex8 e gufn 10 cutoff= 350 1.ffo 0.16x0.16x0.16( 7490e gus 7490ptwo ask)vex8 e gufn 11 cutoff= 350 1.ffo 0.16x0.16x0.16( 751 e gus 751 ptwo ask)vex8 e gufn 12 cutoff= 350 1.ffo 0.16x0.16x0.16( 7400e gus 7400ptwo ask)vex8 e gufn 13 cutoff= 350 1.ffo 0.16x0.16x0.16( 751 e gus 751 ptwo ask)vex8 e gufn 14 cutoff= 350 1.ffo 0.16x0.16x0.16( 725 e gus 725 ptwo ask)v aechni latemeters : b3=e lefps 487 508 487 f Nticiouaters 4400 . ometolech =e=0000E-06 (rgy pr) .100100E-06 (dionst )vex8 imum numr 40an pe 11.00> ( 5 10 ingy 1.00> ou two) =ergy preculation ===== inpdled Grassman/Stnbfgs mr 40an pe ===== lib >> JOBITERON, AARTED Sat Sep 11 16:13:54: 8g0 <<< r 40 rgy MinnnnnnnnnDeltaEnnnnnnnDeltaRho C------------------------------ lib >>=1 487-001138525286E+>2 0.-0045925E-07 30014380E-05 2 487-001138525289E+>2 0.-0031900E-07 30097594E- Enttolech =e ok. r 40an tellsrmtes id.lib >> JOBITERON, AAEND Sat Sep 11 16:13:54: 9g0 <<< ===== in== inpppomiorf theresults=============== in=v- ber of steasectrpe low up 487.. 1.down 487.. 0> (relatspace) pal = egy Minnnn:87-001138525289E+>2 (487-0056926E+>1/)] pal orbis, egy Mi: .1001369734462E+>14( 0.00034243E+> /asectrpe phartree= egy Minnnn:870009832600277E+> (.53 0024582E+> /asectrpe pexc-core egy Minnnn:87-003587209405E+>14( 0.-0089680E+> /asectrpe p)] - egy Minnnn:87-001286089878E+>24(487-0064304E+>1/)] K Fedkinetic egy Min:870008325859238E+>14( 0.00020815E+>1/asectrpe pK FedV_l egy Minnnn:87-001223718958E+>14( 0.-0030593E+> /asectrpe pK FedV_nl egy Minnnn:87-001523159725E+> (.53-0038079E->1/asectrpe pK FedV_H filegy Minn: .1001966520055E+>14( 0.00049163E+> /asectrpe pK FedV_xc egy Minnnn:87-004676380862E+>14( 0.-0011691E+>1/asectrpe pK FedV_so egy Minnnn:870000000000000E+> (.5.00000000E+> /asectrpe pVil wasCoeff Nt thrn:87-004907476358E+> llouin zone samnt op: lib >wet to 0.00074074lib > = 0.0003330.0003330.000333> . = 0.000255 004421.300180 orbis, egy Mie : b3004132719E+> (.5110246eV) occ=10 o3004132656E+> (.5110246eV) occ=10 o3001543407E+> (.5340200eV) occ=10 o-001813801E+> (.5-4.936eV) occ=10 llouin zone samnt op: 2lib >wet to 0.00074074lib > = 0.000 2.5003330.000333> . = 0.-002550.0004421.300361> orbis, egy Mie : b3003023646E+> (.5.69228eV) occ=10 b3003023365E+> (.5.69227eV) occ=10 o3002371980E+> (.5.60455eV) occ=10 b-001440257E+> (.5-3.919eV) occ=10 llouin zone samnt op: 3lib >wet to 0.00074074lib > = 0.-003330.0003330.000333> . = 0.-00 5 004421.300 1> orbis, egy Mie : b3003254880E+> (.5.69857eV) occ=10 o3001520889E+> (.5340139eV) occ=10 o3009781214E-01 (.532.662eV) occ=10 b-001674206E->1 (.5-00456eV) occ=10 llouin zone samnt op: 4lib >wet to 0.00074074lib > = 0.0003330.000 2.500333> . = 0.00051 2.500 2.500361> orbis, egy Mie : b3003023616E+> (.5.69228eV) occ=10 b3003023338E+> (.5.69227eV) occ=10 o3002372023E+> (.5.60455eV) occ=10 b-001440239E+> (.5-3.919eV) occ=10 llouin zone samnt op: 5lib >wet to 0.00074074lib > = 0.000 2.500 2.500333> . = 0.000 2.500 1.300 1> orbis, egy Mie : b3004132993E+> (.5110247eV) occ=10 o3004132871E+> (.5110246eV) occ=10 o3001543140E+> (.534.199eV) occ=10 o-001813973E+> (.5-4.936eV) occ=10 llouin zone samnt op: 6lib >wet to 0.00074074lib > = 0.0003330.000 2.-00333> . = 0.0005100.000 2.-00722> orbis, egy Mie : b3003255033E+> (.5.69857eV) occ=10 o3001520901E+> (.5340139eV) occ=10 o3009783403E-01 (.532.662eV) occ=10 b-001677852E-01 (.5-00457eV) occ=10 llouin zone samnt op: 7lib >wet to 0.00074074lib > = 0.0003330.-003330.000333> . = 0.000 50.-004421.300 1> orbis, egy Mie : b3003254848E+> (.5.69857eV) occ=10 o3001520911E+> (.5340139eV) occ=10 o3009781493E-01 (.532.662eV) occ=10 b-001674301E-01 (.5-00456eV) occ=10 llouin zone samnt op: 8lib >wet to 0.00074074lib > = 0.000 2.5003330.-00333> . = 0.-002550.0004422.-00722> orbis, egy Mie : b3003255067E+> (.5.69858eV) occ=10 b3001520878E+> (.5340139eV) occ=10 o3009783137E-01 (.532.662eV) occ=10 b-001677786E->1 (.5-00457eV) occ=10 llouin zone samnt op: 9lib >wet to 0.00074074lib > = 0.0003330.0003330.-00333> . = 0.0002550.0004422.-00902> orbis, egy Mie : b3003254784E+> (.5.69857eV) occ=10 o3001520942E+> (.5340139eV) occ=10 o3009781669E-01 (.532.662eV) occ=10 b-001674070E-01 (.5-00456eV) occ=10 llouin zone samnt op: wet to 0.00074074lib > = 0.0003330.0003330.000000 . = 0.0002550.0004422.-00361> orbis, egy Mie : b3003023615E+> (.5.69228eV) occ=10 b3003023272E+> (.5.69227eV) occ=10 o3002372075E+> (.5.60455eV) occ=10 b-001440219E+> (.5-3.919eV) occ=10 llouin zone samnt op: lib >wet to 0.00074074lib > = 0.000 2.5003330.100000> . = 0.-002550.0004422.-00180 orbis, egy Mie : b3004133056E+> (.5110247eV) occ=10 o3004132864E+> (.5110246eV) occ=10 o3001543110E+> (.534.199eV) occ=10 o-001813990E+> (.5-4.936eV) occ=10 llouin zone samnt op: 12lib >wet to 0.00074074lib > = 0.0003330.-003330.000000> . = 0.000 50.-004421.300000 orbis, egy Mie : b3003255018E+> (.5.69857eV) occ=10 o3001520925E+> (.5340139eV) occ=10 o3009783878E-01 (.532.662eV) occ=10 b-001678278E->1 (.5-00457eV) occ=10 llouin zone samnt op: 3lib >wet to 0.00074074lib > = 0.0003330.000 2.500000> . = 0.0005100.000 2.-00180 orbis, egy Mie : b3004133076E+> (.5110247eV) occ=10 o3004132842E+> (.5110246eV) occ=10 o3001543111E+> (.534.199eV) occ=10 o-001813989E+> (.5-4.936eV) occ=10 llouin zone samnt op: 14lib >wet to 0.00037037lib > = 0.000 2.500 2.500000> . = 0.000 2.500 1.300000 orbis, egy Mie : b3004994311E+> (.513.590eV) occ=10 o0004994268E+> (.513.590eV) occ=10 o0004994139E+> (.513.590eV) occ=10 o-002938995E+> (.5-7.997eV) occ=10 Tl D Calegy Minnn:87-001138525289E+>2====== Sow tracamtes pe ===v- 0.000300000000000000E+> 0 =0.000300000000000000E+> 0 = Wrig 1d Ctals, lam phicpIrmation Fil/perm5/diamondfcc.mo.opt dr.cif -ll opt intshif for(w:cif_filshif _l opt.false. out coo filename:./perm5/diamondfcc.movecs War==== Tim 1d = c co lefin secfcc hprolamuex8 :87000662800E+> libmain loop8 :87000382973E+> ibepilamuex8 :87000766828E-01 al = :87000112246E+>1 ibc co le/ps : .100147297E-01 ==4( 0.1 260luateion s, 11 e serch opes) T lefpp thrdo - O ((((((((((((((((al = fps FFT : .100648223E-01 m00249317E-02 dintpucts at : .100799346E-01 m00307441E->2 geodesic : .100489924E-01 m00188432E-02 ffm_dgemm : .100000 E+>0 000300000E+> libfmf_dgemm : .100000 E+>0 000300000E+> libm_donal in to : .100000 E+>0 000300000E+> lib -lm_ss dq : .100000 E+>0 000300000E+> lib -lm_getdonas : .100000 E+>0 000300000E+> lib -lm_sqliq : .100000 E+>0 000300000E+> lib -lm_eigsrt : .100000 E+>0 000300000E+> libexchange coreason per : .100816340E-01 m00313977E-02 ll latedopotential fos : .100958443E-0 .500368632E-05lib-excll latedopotential fos : .100194726E-01 m00748946E-03libhartree=ential fos : .100172639E-02.100663996E-0 )] - ernucacn : .100286674E-02.100110259E-03libucture profors. : .100110006E->2.100423101E-0 60srofors. : .100000 E+>0 000300000E+> libmask any dartick - O : .100203021E-01 m00780851E-03libqueuexfft : .100145664E+> 000560245E-02 queuexfft (sal wa) : .100830449E-01 m00319404E-02 queuexfft (mary ge pasg di): .100562565E-01 m00216371E->2 HFXtential for : .100000 E+>0 000300000E+> libqmmm LJ : .100000 E+>0 000300000E+> libqmmm s iduforQ : .100000 E+>0 000300000E+> li JOB STAPLETENES ASat Sep 11 16:13:54:>9g0 <<< Lisampch op:i ps 10 gien=-4.8D-06 pess=32.4D-06 egy Mi= 0.-110385253 mode=accept Unew ps 10 ps d Nt egy Mi= 0.-110385253 lib >>=====p 0 4 li Geome imp"geome im" ->p"geome im" --------- li Out coocoordtes in a.eangoms (s (s lae Eri 10889725989(almcfcvert alma.u. No Ta O ((Cge O ((X Y Z e- -------------- ------------------------- ------------ ------------ 603000 0030000000 0030000000 0030000000 2 603000 0072385334 0.1 1025375384 005118442 li Lice vecPmeters osi i tice vecvors in a.eangoms (s (s lae Eri 10889725989(almcfcvert alma.u. < 2.120172.1 10254 003000> < 0. 00 02.12.508 5.003000> <3= 0.000724.5.10254 200470> < 487 2.508 b=487 2.508 c 487 2.508 b 0. 00 02.110326 0 003000> b3= 0.-005410.-005410.3i.624 Aic uniMasgi i 12.000000 ******************************************************* * * * NWPW BAND Calculation * * * * undled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * sion #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Sat Sep 11 16:13:54:>9g0 <<< ================put data ======================== lnput psi filename:./perm5/diamondfcc.movecs War- Fd tru perfosin pe mber of stecal , i in used 4vecal , i i gri : x x 4vecarallmanifpp - O (: hil oft mion s: b3=4 0.26369 .1000002> < 0. 00 02.1..739 .1000002> <3 1.536368 0.26369 .13.869 > iprocal la:=< 1.536 10. 00 02.-005410> < 0.768 5 10326 0-005410> <3= 0.000 2.500 1.3i.624 b3=tice ve: <=2.54.739. b b=2.54.739. b 4.739 , k 0.000255 004421.300180 wet to 0.100074 .ks 0.000 2.5003330.0003330>, k 0.-002550.0004421.300361> wet to 0.100074 .ks 0.-003330.5003330.0003330>, k 0.-00 5 004421.300 1> wet to 0.100074 .ks 0.0003330.000 2.5003330>, k 0.00051 2.500 2.500361> wet to 0.100074 .ks 0.000 2.500 1.3003330>, k 0.000 2.500 1.300 1> wet to 0.100074 .ks 0.0003330.000 2.-003330>, k 0.0005100.000 2.-00722> wet to 0.100074 .ks 0.0003330.-003330.0003330>, k 0.000 50.-004421.300 1> wet to 0.100074 .ks 0.000 2.5003330.-003330>, k 0.-002550.0004422.-00722> wet to 0.100074 .ks 0.0003330.5003330.-003330>, k 0. 002550.0004422.-00902> wet to 0.100074 .ks 0.0003330.5003330. 00 2>, k 0.0002550.0004422.-00361> wet to 0.100074 .ks 0.000 2.5003330.000 2>, k 0.-002550.0004422.-00180 wet to 0.100074 .ks 0.0003330.-003330.000000 >, k 0.000 50.-004421.300000 wet to 0.100074 .ks 0.0003330.000 2.500000 >, k 0.0005100.000 2.-00180 wet to 0.100037 .ks 0.000 2.500 1.300000 >, k 0.000 0.000 0.000 cutational Chegri s: b3=dionst cutoff= 700 1.ffo 0.16x0.16x0.16( 1875 e gus 1875 ptwo ask)vex8 e gufn 1 cutoff= 350 1.ffo 0.16x0.16x0.16( 751 e gus 751 ptwo ask)vex8 e gufn 2 cutoff= 350 1.ffo 0.16x0.16x0.16( 7490e gus 7490ptwo ask)vex8 e gufn 3 cutoff= 350 1.ffo 0.16x0.16x0.16( 7400e gus 7400ptwo ask)vex8 e gufn 4 cutoff= 350 1.ffo 0.16x0.16x0.16( 7490e gus 7490ptwo ask)vex8 e gufn 5 cutoff= 350 1.ffo 0.16x0.16x0.16( 751 e gus 751 ptwo ask)vex8 e gufn 6 cutoff= 350 1.ffo 0.16x0.16x0.16( 7400e gus 7400ptwo ask)vex8 e gufn 7 cutoff= 350 1.ffo 0.16x0.16x0.16( 7400e gus 7400ptwo ask)vex8 e gufn 8 cutoff= 350 1.ffo 0.16x0.16x0.16( 7400e gus 7400ptwo ask)vex8 e gufn 9 cutoff= 350 1.ffo 0.16x0.16x0.16( 7400e gus 7400ptwo ask)vex8 e gufn 10 cutoff= 350 1.ffo 0.16x0.16x0.16( 7490e gus 7490ptwo ask)vex8 e gufn 11 cutoff= 350 1.ffo 0.16x0.16x0.16( 751 e gus 751 ptwo ask)vex8 e gufn 12 cutoff= 350 1.ffo 0.16x0.16x0.16( 7400e gus 7400ptwo ask)vex8 e gufn 13 cutoff= 350 1.ffo 0.16x0.16x0.16( 751 e gus 751 ptwo ask)vex8 e gufn 14 cutoff= 350 1.ffo 0.16x0.16x0.16( 725 e gus 725 ptwo ask)v aechni latemeters : b3=e lefps 487 508 487 f Nticiouaters 4400 . ometolech =e=0000E-06 (rgy pr) .100100E-06 (dionst )vex8 imum numr 40an pe 11.00> ( 5 10 ingy 1.00> ou two) =ergy preculation ===== inpdled Grassman/Stnbfgs mr 40an pe ===== lib >> JOBITERON, AARTED Sat Sep 11 16:13:54: 9g0 <<< r 40 rgy MinnnnnnnnnDeltaEnnnnnnnDeltaRho C------------------------------ lib >>=1 487-001138525290E+>2 0.-0012246E-07 30013875E- Enttolech =e ok. r 40an tellsrmtes id.lib >> JOBITERON, AAEND Sat Sep 11 16:13:54: 9g0 <<< ===== in== inpppomiorf theresults=============== in=v- ber of steasectrpe low up 487.. 1.down 487.. 0> (relatspace) pal egy Minnnn:87-001138525290E+>2 (487-0056926E+>1/)] pal orbis, egy Mi: .1001369733613E+>14( 0.00034243E+> /asectrpe phartree= egy Minnnn:870009832591083E+> (.5.00024581E+> /asectrpe pexc-core egy Minnnn:87-003587209088E+>14( 0.-0089680E+> /asectrpe p)] - egy Minnnn:87-001286089878E+>24(487-0064304E+>1/)] K Fedkinetic egy Min:870008325855175E+>14( 0.00020815E+>1/asectrpe pK FedV_l egy Minnnn:87-001223718782E+>14( 0.-0030593E+> /asectrpe pK FedV_nl egy Minnnn:87-001523150593E+> (.53-0038079E->1/asectrpe pK FedV_H filegy Minn: .1001966518217E+>14( 0.00049163E+> /asectrpe pK FedV_xc egy Minnnn:87-004676380462E+>14( 0.-0011691E+>1/asectrpe pK FedV_so egy Minnnn:870000000000000E+> (.5.00000000E+> /asectrpe pVil wasCoeff Nt thrn:87-004907479173E+> llouin zone samnt op: lib >wet to 0.00074074lib > = 0.0003330.0003330.000333> . = 0.000255 004421.300180 orbis, egy Mie : b3004132716E+> (.5110246eV) occ=10 o3004132654E+> (.5110246eV) occ=10 o3001543408E+> (.5340200eV) occ=10 o-001813802E+> (.5-4.936eV) occ=10 llouin zone samnt op: 2lib >wet to 0.00074074lib > = 0.000 2.5003330.000333> . = 0.-002550.0004421.300361> orbis, egy Mie : b3003023646E+> (.5.69228eV) occ=10 b3003023363E+> (.5.69227eV) occ=10 o3002371979E+> (.5360455eV) occ=10 b-001440257E+> (.5-3.919eV) occ=10 llouin zone samnt op: 3lib >wet to 0.00074074lib > = 0.-003330.0003330.000333> . = 0.-00 5 004421.300 1> orbis, egy Mie : b3003254878E+> (.5.69857eV) occ=10 o3001520888E+> (.5340139eV) occ=10 o3009781217E-01 (.532.662eV) occ=10 b-001674222E-01 (.5-00456eV) occ=10 llouin zone samnt op: 4lib >wet to 0.00074074lib > = 0.0003330.000 2.500333> . = 0.00051 2.500 2.500361> orbis, egy Mie : b3003023616E+> (.5.69228eV) occ=10 b3003023336E+> (.5.69227eV) occ=10 o3002372022E+> (.5360455eV) occ=10 b-001440240E+> (.5-3.919eV) occ=10 llouin zone samnt op: 5lib >wet to 0.00074074lib > = 0.000 2.500 2.500333> . = 0.000 2.500 1.300 1> orbis, egy Mie : b3004132990E+> (.5110247eV) occ=10 o3004132872E+> (.5110246eV) occ=10 o3001543139E+> (.5340199eV) occ=10 o-001813974E+> (.5-4.936eV) occ=10 llouin zone samnt op: 6lib >wet to 0.00074074lib > = 0.0003330.000 2.-00333> . = 0.0005100.000 2.-00722> orbis, egy Mie : b3003255033E+> (.5.69857eV) occ=10 o3001520900E+> (.5340139eV) occ=10 o3009783378E-01 (.532.662eV) occ=10 b-001677857E-01 (.5-00457eV) occ=10 llouin zone samnt op: 7lib >wet to 0.00074074lib > = 0.0003330.-003330.000333> . = 0.000 50.-004421.300 1> orbis, egy Mie : b3003254846E+> (.5.69857eV) occ=10 o3001520911E+> (.5340139eV) occ=10 o3009781496E-01 (.532.662eV) occ=10 b-001674317E-01 (.5-00456eV) occ=10 llouin zone samnt op: 8lib >wet to 0.00074074lib > = 0.000 2.5003330.-00333> . = 0.-002550.0004422.-00722> orbis, egy Mie : b3003255067E+> (.5.69858eV) occ=10 b3001520877E+> (.5340139eV) occ=10 o3009783113E-01 (.532.662eV) occ=10 b-001677791E-01 (.5-00457eV) occ=10 llouin zone samnt op: 9lib >wet to 0.00074074lib > = 0.0003330.0003330.-00333> . = 0.0002550.0004422.-00902> orbis, egy Mie : b3003254782E+> (.5.69857eV) occ=10 o3001520941E+> (.5340139eV) occ=10 o3009781672E-01 (.532.662eV) occ=10 b-001674086E->1 (.5-00456eV) occ=10 llouin zone samnt op: wet to 0.00074074lib > = 0.0003330.0003330.000000 . = 0.0002550.0004422.-00361> orbis, egy Mie : b3003023615E+> (.5.69228eV) occ=10 b3003023270E+> (.5.69227eV) occ=10 o3002372074E+> (.5360455eV) occ=10 b-001440220E+> (.5-3.919eV) occ=10 llouin zone samnt op: lib >wet to 0.00074074lib > = 0.000 2.5003330.100000> . = 0.-002550.0004422.-00180 orbis, egy Mie : b3004133053E+> (.5110247eV) occ=10 o3004132865E+> (.5110246eV) occ=10 o3001543108E+> (.5340199eV) occ=10 o-001813990E+> (.5-4.936eV) occ=10 llouin zone samnt op: 12lib >wet to 0.00074074lib > = 0.0003330.-003330.000000> . = 0.000 50.-004421.300000 orbis, egy Mie : b3003255018E+> (.5.69857eV) occ=10 o3001520924E+> (.5340139eV) occ=10 o3009783854E-01 (.532.662eV) occ=10 b-001678283E-01 (.5-00457eV) occ=10 llouin zone samnt op: 3lib >wet to 0.00074074lib > = 0.0003330.000 2.500000> . = 0.0005100.000 2.-00180 orbis, egy Mie : b3004133073E+> (.5110247eV) occ=10 o3004132843E+> (.5110246eV) occ=10 o3001543109E+> (.5340199eV) occ=10 o-001813990E+> (.5-4.936eV) occ=10 llouin zone samnt op: 14lib >wet to 0.00037037lib > = 0.000 2.500 2.500000> . = 0.000 2.500 1.300000 orbis, egy Mie : b3004994308E+> (.513.590eV) occ=10 o0004994265E+> (.513.590eV) occ=10 o0004994141E+> (.513.590eV) occ=10 o-002938996E+> (.5-7.997eV) occ=10 Tl D Calegy Minnn:87-001138525290E+>2====== Sow tracamtes pe ===v- 0.000300000000000000E+> 0 =0.000300000000000000E+> 0 =========================== =aGient thrculation ===================== = Transion force reecs d: (.5.00000000.5.00000000.5.00000000) ===== in== inppI Gient ths============== in=v-I Posin pe (.5.00000000.5.00000000.5.00000000 ) - fd tr 2 (.5.03636788 0.126369250.010096725 ) - fd tr I Force (.5.00000000.5.00000000.5.00000000 ) 2 (.5.00000000.5.00000000.5.00000000 ) C.O.M. (.5.00000000.5.00000000.5.00000000 ) =============== in=============================== ==|F| ===0.000300000E+> lib ==|F|/n =0.000300000E+> lib ==max|Fmic |=0.000300000E+> (.5.00300eV/Angoms () udopotential planot intcoreay for thted_fi: pp r2 Usiudopotential planot intcoreay for thted_fi-bad blouiioun e sa: pp r2 Usierated formatted_filsss lename: ./perm5/C.cpp r2========================= =aSss culation ===================== ===== in== inpke ============= S =0.( 0.-3635247 .5.0067617 0.-0000004 ) ==.( 0.-0000008 0.-3617131 0.-0000006 ) ==4( 0.10047814 0.10047814 0.-3643452 ) =============== in=================================== ==|S| ===05024846E+>1 ps pro= -0132E+>14au ==4 === -.388E+>34Mbar ==4 === -.388E+>5 GPa ==4 === -.383E+>94atm ========================= =aSss culation ===================== ===== in== inpcoulomb ============= S =0.( 0.-00079850.010003992 0.-0000001 ) ==.( 0.-0000001 0.-0006916 0.-0000002 ) ==.( 0.10002823 0.10002822 0.-0008470 ) =============== in=================================== ==|S| ===05014670E+> lib ==ps pro= -0779E->14au ==4 === -.229E+>2 Mbar ==4 === -.229E+>4 GPa ==4 === -.226E+>84atm ========================= =aSss culation ===================== ===== in== inpll lat============= S =0.( 0.10005464 0.-0002726 0 0000004 ) ==.( 0. 0000006 0. 0004735 0. 0000008 ) ==.( 0.-0001928 0.-0001927 0.10005796 ) =============== in=================================== ==|S| ===05010037E+> lib ==ps pro= 00533E->14au ==4 === 00157E+>2 Mbar ==4 === 00157E+>4 GPa ==4 === 00155E+>84atm ========================= =aSss culation ===================== ===== in== inpnonll lat============= S =0.( 0.10006176 0.-0003087 0.10000000 ) ==.( 0. 0000001 0.10005349 0. 0000001 ) ==.( 0.-0002183 0.-0002183 0.10006551 ) =============== in=================================== ==|S| ===05011346E+> lib ==ps pro= 00603E->14au ==4 === 00177E+>2 Mbar ==4 === 00177E+>4 GPa ==4 === 00175E+>84atm ========================= =aSss culation ===================== ===== in== inpxc1t============= S =0.( 0.1002713 487-0013564 0.10000000 ) ==.( 0. 0000001 0.10023495 0. 0000001 ) ==.( 0.-0009591 0.-0009592 0.10028775 ) =============== in=================================== ==|S| ===05049840E+> lib ==ps pro= 00265E+> au ==4 === 00779E+>2 Mbar ==4 === 00779E+>4 GPa ==4 === 00768E+>84atm ========================= =aSss culation ===================== ===== in== inpxct============= S =0.( 0.1002713 487-0013564 0.10000000 ) ==.( 0. 0000001 0.10023495 0. 0000001 ) ==.( 0.-0009591 0.-0009592 0.10028775 ) =============== in=================================== ==|S| ===05049840E+> lib ==ps pro= 00265E+> au ==4 === 00779E+>2 Mbar ==4 === 00779E+>4 GPa ==4 === 00768E+>84atm ========================= =aSss culation ===================== ===== in== inpld_ncp============= S =0.( 0.11004463 0.-0052233 0.-0000002 ) ==.( 0.-0000002 0.10090466 0.-0000004 ) ==.( 0.-0036935 0.-0036936 0.11010800 ) =============== in=================================== ==|S| ===05019191E+>1lib ==ps pro= 00102E+>14au ==4 === 00300E+>34Mbar ==4 === 00300E+>5 GPa ==4 === 00296E+>94atm ========================= =aSss culation ===================== ===== in== inpal gient thr============= S =0.( 0.10000000.5.-0000003 0.-0000002 ) ==.( 0.-0000003 0.-0000001 0.-0000003 ) ==.( 0.-0000002 0.-0000002 0.10000001 ) =============== in=================================== ==|S| ===05057129E-0 ==ps pro= -.217E-064au ==4 === -.639E-04 Mbar ==4 === -.639E-02.GPa ==4 === -.631E+>2 atm = dE/da === 0.-0000001 dE/db === 0.-0000001 dE/dc === 0.-0000001 dE/d34atm = Wrig 1d Ctals, lam phicpIrmation Fil/perm5/diamondfcc.mo.opt dr.cif -ll opt intshif for(w:cif_filshif _l opt.false. out coo filename:./perm5/diamondfcc.movecs War==== Tim 1d = c co lefin secfcc hprolamuex8 :87000240948E+> ibmain loop8 :87000654078E+> ibepilamuex8 :87000737162E-01 al = :87000968742E+> ibc co le/ps : .100163520E+> ==.( 0.1 4 luateion s, 1 e serch opes) T lefpp thrdo - O ((((((((((((((((al = fps FFT : .100114691E-01 m00286728E-02 dintpucts at : .100692215E-01 m00173054E-01 geodesic : .100349378E-02.100873446E-03libffm_dgemm : .100000 E+>0 000300000E+> libfmf_dgemm : .100000 E+>0 000300000E+> libm_donal in to : .100000 E+>0 000300000E+> lib -lm_ss dq : .100000 E+>0 000300000E+> lib -lm_getdonas : .100000 E+>0 000300000E+> lib -lm_sqliq : .100000 E+>0 000300000E+> lib -lm_eigsrt : .100000 E+>0 000300000E+> libexchange coreason per : .100151150E-01 m00377876E-02 ll latedopotential fos : .100108504E-02.100271261E-03lib-excll latedopotential fos : .100105577E-01 m00263941E->2 hartree=ential fos : .100334977E-03.100837443E-0 )] - ernucacn : .100483439E-01 m00120860E-01 ucture profors. : .100379073E-03.100947681E-0 60srofors. : .100000 E+>0 000300000E+> libmask any dartick - O : .100919678E-02.100229919E-02 queuexfft :87000216112E-01 m00540279E-02 queuexfft (sal wa) : .100123304E-01 m00308261E-02 queuexfft (mary ge pasg di): .100835732E-027000208933E->2 HFXtential for : .100000 E+>0 000300000E+> libqmmm LJ : .100000 E+>0 000300000E+> libqmmm s iduforQ : .100000 E+>0 000300000E+> li JOB STAPLETENES ASat Sep 11 16:13:54:10g0 <<< ==p 0 rgy MinnnnnnDelta EnnnGmaxnnnnnGrm Xrm XmaxnnnW, lo le e- -------------- -------------------------------------------------------- @ 4 -11038525290 -2.4D-06 0000003 00000001 00000216 0000411 =14. lib =============================ok=======ok==================== ******************************************************* * * * NWPW BAND Calculation * * * * undled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * sion #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Sat Sep 11 16:13:54:10g0 <<< ***================put data ======================== lillouiioun Z samVors in Apr intionch! Usiudopotential planot intcoreay for thted_fi: pp r * Usiudopotential planot intcoreay for thted_fi---bad blouiioun e sa: pp r * Usierated formatted_filename: ./perm5/C.cpp r ic roptread cry fil- bad unitl op e- Ignorfroife atod ilow - O emeters anotset e- set w:cif fi_notice vec.ctue. ic roptread cry fil- bad unitl op e- Ignorfroife atod ilow - O emeters anotset e- set w:cif fi_notice vec.ctue. ic roptread cry fil- bad unitl op e- Ignorfroife atod ilow - O emeters anotset e- set w:cif fi_notice vec.ctue. nput psi filename:./perm5/diamondfcc.movecs War- Fd tru perfosin pe mber of stecal , i in used 4vecal , i i gri : x x 4vecarallmanifpp - O (: hil oft mion s: b3=4 0.26369 .1000002> < 0. 00 02.1..739 .1000002> <3 1.536368 0.263702.13.869 > iprocal la:=< 1.536 10. 00 02.-005410> < 0.768 6 10326 0-005410> <3= 0.000 2.500 1.3i.624 b3=tice ve: <=2.54.739. b b=2.54.739. b 4.739 , k 0.000255 004421.300180 wet to 0.100074 .ks 0.000 2.5003330.0003330>, k 0.-002550.0004421.300361> wet to 0.100074 .ks 0.-003330.5003330.0003330>, k 0.-00 60.0004421.300 1> wet to 0.100074 .ks 0.0003330.000 2.5003330>, k 0.00051 2.500 2.500361> wet to 0.100074 .ks 0.000 2.500 1.3003330>, k 0.000 2.500 1.300 1> wet to 0.100074 .ks 0.0003330.000 2.-003330>, k 0.0005100.000 2.-00722> wet to 0.100074 .ks 0.0003330.-003330.0003330>, k 0.000 60.-004421.300 1> wet to 0.100074 .ks 0.000 2.5003330.-003330>, k 0.-002550.0004422.-00722> wet to 0.100074 .ks 0.0003330.5003330.-003330>, k 0. 002550.0004422.-00902> wet to 0.100074 .ks 0.0003330.5003330. 00 2>, k 0.0002550.0004422.-00361> wet to 0.100074 .ks 0.000 2.5003330.000 2>, k 0.-002550.0004422.-00180 wet to 0.100074 .ks 0.0003330.-003330.000000 >, k 0.000 60.-004421.300000 wet to 0.100074 .ks 0.0003330.000 2.500000 >, k 0.0005100.000 2.-00180 wet to 0.100037 .ks 0.000 2.500 1.300000 >, k 0.000 0.000 0.000 cutational Chegri s: b3=dionst cutoff= 700 1.ffo 0.16x0.16x0.16( 1875 e gus 1875 ptwo ask)vex8 e gufn 1 cutoff= 350 1.ffo 0.16x0.16x0.16( 751 e gus 751 ptwo ask)vex8 e gufn 2 cutoff= 350 1.ffo 0.16x0.16x0.16( 7490e gus 7490ptwo ask)vex8 e gufn 3 cutoff= 350 1.ffo 0.16x0.16x0.16( 7400e gus 7400ptwo ask)vex8 e gufn 4 cutoff= 350 1.ffo 0.16x0.16x0.16( 7490e gus 7490ptwo ask)vex8 e gufn 5 cutoff= 350 1.ffo 0.16x0.16x0.16( 751 e gus 751 ptwo ask)vex8 e gufn 6 cutoff= 350 1.ffo 0.16x0.16x0.16( 7400e gus 7400ptwo ask)vex8 e gufn 7 cutoff= 350 1.ffo 0.16x0.16x0.16( 7400e gus 7400ptwo ask)vex8 e gufn 8 cutoff= 350 1.ffo 0.16x0.16x0.16( 7400e gus 7400ptwo ask)vex8 e gufn 9 cutoff= 350 1.ffo 0.16x0.16x0.16( 7400e gus 7400ptwo ask)vex8 e gufn 10 cutoff= 350 1.ffo 0.16x0.16x0.16( 7490e gus 7490ptwo ask)vex8 e gufn 11 cutoff= 350 1.ffo 0.16x0.16x0.16( 751 e gus 751 ptwo ask)vex8 e gufn 12 cutoff= 350 1.ffo 0.16x0.16x0.16( 7400e gus 7400ptwo ask)vex8 e gufn 13 cutoff= 350 1.ffo 0.16x0.16x0.16( 751 e gus 751 ptwo ask)vex8 e gufn 14 cutoff= 350 1.ffo 0.16x0.16x0.16( 725 e gus 725 ptwo ask)v aechni latemeters : b3=e lefps 487 508 487 f Nticiouaters 4400 . ometolech =e=0000E-06 (rgy pr) .100100E-06 (dionst )vex8 imum numr 40an pe 11.00> ( 5 10 ingy 1.00> ou two) =ergy preculation ===== inpdled Grassman/Stnbfgs mr 40an pe ===== liiiii JOBITERON, AARTED Sat Sep 11 16:13:54:10g0 <<< r 40 rgy MinnnnnnnnnDeltaEnnnnnnnDeltaRho C------------------------------ lib >>=1 487-001138525288E+>240.-0041423E-07 30012270E-08vex Enttolech =e ok. r 40an tellsrmtes id.lib >> JOBITERON, AAEND Sat Sep 11 16:13:54:10g0 <<< ***=============pppomiorf theresults=============== in=v- ber of steasectrpe low up 487.. 1.down 487.. 0> (relatspace) pal egy Minnnn:87-001138525288E+>24(487-0056926E+>1/)] pal orbis, egy Mi: .100136953 62E+>14( 0. 0034238E+> /asectrpe phartree= egy Minnnn:870009832509817E+> (.53 0024581E+> /asectrpe pexc-core egy Minnnn:87-003587158047E+>14( 0.-0089679E+> /asectrpe p)] - egy Minnnn:87-001286069520E+>2 (487-0064303E+>1/)] K Fedkinetic egy Min:870008325629400E+>14( 0.00020814E+>1/asectrpe pK FedV_l egy Minnnn:87-001223732387E+>14( 0.-0030593E+> /asectrpe pK FedV_nl egy Minnnn:87-001523101545E+> (.5.-0038078E->1/asectrpe pK FedV_H filegy Minn: .1001966501963E+>14( 0.00049163E+> /asectrpe pK FedV_xc egy Minnnn:87-004676313690E+>14( 0.-0011691E+>1/asectrpe pK FedV_so egy Minnnn:870000000000000E+> (.5.00000000E+> /asectrpe pVil wasCoeff Nt thrn:87-004907562026E+> l llouin zone samnt op: lib >wet to 0.00074074lib > = 0.0003330.0003330.000333> . = 0.000255 004421.300180 orbis, egy Mie : b3004132706E+> (.5110246eV) occ=10 o3004132648E+> (.5110246eV) occ=10 o3001542891E+> (.534.198eV) occ=10 b-001814175E+> (.5-4.937eV) occ=10 llouin zone samnt op: 2lib >wet to 0.00074074lib > = 0.000 2.5003330.000333> . = 0.-002550.0004421.300361> orbis, egy Mie : b3003023320E+> (.5.69227eV) occ=10 o3003023158E+> (.5.69226eV) occ=10 o3002371679E+> (.5360454eV) occ=10 b-001440416E+> (.5-3.920eV) occ=10 llouin zone samnt op: 3lib >wet to 0.00074074lib > = 0.-003330.0003330.000333> . = 0.-00 60.0004421.300 1> orbis, egy Mie : b3003254745E+> (.5.69857eV) occ=10 o3001520687E+> (.5340138eV) occ=10 b3009781061E-01 (.532.662eV) occ=10 b-001679730E-01 (.5-00457eV) occ=10 llouin zone samnt op: 4lib >wet to 0.00074074lib > = 0.0003330.000 2.500333> . = 0.00051 2.500 2.500361> orbis, egy Mie : b3003023298E+> (.5.69227eV) occ=10 o3003023129E+> (.5.69226eV) occ=10 o3002371717E+> (.5360454eV) occ=10 b-001440401E+> (.5-3.920eV) occ=10 llouin zone samnt op: 5lib >wet to 0.00074074lib > = 0.000 2.500 2.500333> . = 0.000 2.500 1.300 1> orbis, egy Mie : b3004132617E+> (.5110246eV) occ=10 o3004132412E+> (.5110245eV) occ=10 b3001542997E+> (.5340199eV) occ=10 o-001814053E+> (.5-4.936eV) occ=10 llouin zone samnt op: 6lib >wet to 0.00074074lib > = 0.0003330.000 2.-00333> . = 0.0005100.000 2.-00722> orbis, egy Mie : b3003254610E+> (.5.69856eV) occ=10 o3001520737E+> (.5340138eV) occ=10 b3009778676E-01 (.532.661eV) occ=10 b-001676877E-01 (.5-00456eV) occ=10 llouin zone samnt op: 7lib >wet to 0.00074074lib > = 0.0003330.-003330.000333> . = 0.000 60.-004421.300 1> orbis, egy Mie : b3003254718E+> (.5.69857eV) occ=10 o3001520707E+> (.5340138eV) occ=10 b3009781327E-01 (.532.662eV) occ=10 b-001679843E-01 (.5-00457eV) occ=10 llouin zone samnt op: 8lib >wet to 0.00074074lib > = 0.000 2.5003330.-00333> . = 0.-002550.0004422.-00722> orbis, egy Mie : b3003254641E+> (.5369856eV) occ=10 o3001520716E+> (.5.40138eV) occ=10 b3009778462E-01 (.532.661eV) occ=10 b-001676848E-01 (.5-00456eV) occ=10 llouin zone samnt op: 9lib >wet to 0.00074074lib > = 0.0003330.0003330.-00333> . = 0.0002550.0004422.-00902> orbis, egy Mie : b3003254667E+> (.5.69856eV) occ=10 o3001520731E+> (.5340138eV) occ=10 b3009781521E-01 (.532.662eV) occ=10 b-001679711E-01 (.5-00457eV) occ=10 llouin zone samnt op: wet to 0.00074074lib > = 0.0003330.0003330.000000 . = 0.0002550.0004422.-00361> orbis, egy Mie : b3003023246E+> (.5.69227eV) occ=10 o3003023127E+> (.5.69226eV) occ=10 o3002371759E+> (.5360454eV) occ=10 b-001440384E+> (.5-3.920eV) occ=10 llouin zone samnt op: lib >wet to 0.00074074lib > = 0.000 2.5003330.100000> . = 0.-002550.0004422.-00180 orbis, egy Mie : b3004132616E+> (.5110246eV) occ=10 o3004132454E+> (.5110245eV) occ=10 b3001542973E+> (.5340199eV) occ=10 o-001814064E+> (.5-4.936eV) occ=10 llouin zone samnt op: 12lib >wet to 0.00074074lib > = 0.0003330.-003330.000000> . = 0.000 60.-004421.300000 orbis, egy Mie : b3003254597E+> (.5.69856eV) occ=10 o3001520756E+> (.5.40138eV) occ=10 b3009779007E-01 (.532.661eV) occ=10 b-001677165E->1 (.5-00456eV) occ=10 llouin zone samnt op: 3lib >wet to 0.00074074lib > = 0.0003330.000 2.500000> . = 0.0005100.000 2.-00180 orbis, egy Mie : b3004132587E+> (.5110245eV) occ=10 b3004132477E+> (.5110245eV) occ=10 b3001542976E+> (.5340199eV) occ=10 o-001814062E+> (.5-4.936eV) occ=10 llouin zone samnt op: 14lib >wet to 0.00037037lib > = 0.000 2.500 2.500000> . = 0.000 2.500 1.300000 orbis, egy Mie : b3004993979E+> (.513.589eV) occ=10 o3004993847E+> (.513.589eV) occ=10 o3004993807E+> (.513.589eV) occ=10 o-002939104E+> (.5-7.998eV) occ=10 Tl D Calegy Minnn:87-001138525288E+>2====== Sow tracamtes pe ===v- 0.000300000000000000E+> 0 =0.000300000000000000E+> 0 = Wrig 1d Ctals, lam phicpIrmation Fil/perm5/diamondfcc.mo.opt dr.cif -ll opt intshif for(w:cif_filshif _l opt.false. out coo filename:./perm5/diamondfcc.movecs War==== Tim 1d = c co lefin secfcc hprolamuex8 :87000543075E+> ibmain loop8 :87000651670E-01 epilamuex8 :87000752211E-01 al = :87000683463E+> ibc co le/ps : .100162917E-01 ( 0.1 4 luateion s, 1 e serch opes) T lefpp thrdo - O ((((((((((((((((al = fps FFT : .100100193E-01 m00250482E-02 dintpucts at : .100381114E-01 m00952786E-02 geodesic : .100360680E-027000901699E-03libffm_dgemm : .100000 E+>0 000300000E+> libfmf_dgemm : .100000 E+>0 000300000E+> libm_donal in to : .100000 E+>0 000300000E+> lib -lm_ss dq : .100000 E+>0 000300000E+> lib -lm_getdonas : .100000 E+>0 000300000E+> lib -lm_sqliq : .100000 E+>0 000300000E+> lib -lm_eigsrt : .100000 E+>0 000300000E+> libexchange coreason per : .100122421E-01 m00306052E-02 ll latedopotential fos : .100100136E-03.100250340E-0 -excll latedopotential fos : .100335050E-027000837624E-03libhartree=ential fos : .100309706E-03.100774264E-0 )] - ernucacn : .100145793E-02.100364482E-03libucture profors. : .100199795E-03.100499487E-0 60srofors. : .100000 E+>0 000300000E+> libmask any dartick - O : .100529200E-027000132300E-02 queuexfft :87000219063E-01 m00547659E-02 queuexfft (sal wa) : .100126304E-01 m00315759E-02 queuexfft (mary ge pasg di): .100838113E-027000209528E-02 HFXtential for : .100000 E+>0 000300000E+> libqmmm LJ : .100000 E+>0 000300000E+> libqmmm s iduforQ : .100000 E+>0 000300000E+> li JOB STAPLETENES ASat Sep 11 16:13:54:10g0 <<< Lisampch op:i ps 10 gien=-3.5D-08 pess= 5.9D-08 egy Mi= 0.-110385253 mode=accept Unew ps 10 ps d Nt egy Mi= 0.-110385253 *** lib >>=====p 0 5 *** li Geome imp"geome im" ->p"geome im" --------- li Out coocoordtes in a.eangoms (s (s lae Eri 10889725989(almcfcvert alma.u. No Ta O ((Cge O ((X Y Z e- -------------- ------------------------- ------------ ------------ 603000 0030000000 0030000000 0030000000 2 603000 0072392390 1025387587 0.100051189403li Lice vecPmeters osi i tice vecvors in a.eangoms (s (s lae Eri 10889725989(almcfcvert alma.u. < 2.12.172 10254 003000> < 0. 00 02.12.508 0.003000> <3= 0.000724 10254 2.0480> < 487 2.508 b=487 2.508 c 487 2.508 b 0. 00 02.110326 00003000> b3= 0.-005410.-005410.3i.624 Aic uniMasgi i 12.000000 ******************************************************* * * * NWPW BAND Calculation * * * * undled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * sion #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Sat Sep 11 16:13:54:10g0 <<< ***================put data ======================== lnput psi filename:./perm5/diamondfcc.movecs War- Fd tru perfosin pe mber of stecal , i in used 4vecal , i i gri : x x 4vecarallmanifpp - O (: hil oft mion s: b3=4 0.26369 .1000002> < 0. 00 02.1..739 .1000002> <3 1.536368 0.263702.13.869 > iprocal la:=< 1.536 10. 00 02.-005410> < 0.768 6 10326 0-005410> <3= 0.000 2.500 1.3i.624 b3=tice ve: <=2.54.739. b b=2.54.739. b 4.739 , k 0.000255 004421.300180 wet to 0.100074 .ks 0.000 2.5003330.0003330>, k 0.-002550.0004421.300361> wet to 0.100074 .ks 0.-003330.5003330.0003330>, k 0.-00 60.0004421.300 1> wet to 0.100074 .ks 0.0003330.000 2.5003330>, k 0.00051 2.500 2.500361> wet to 0.100074 .ks 0.000 2.500 1.3003330>, k 0.000 2.500 1.300 1> wet to 0.100074 .ks 0.0003330.000 2.-003330>, k 0.0005100.000 2.-00722> wet to 0.100074 .ks 0.0003330.-003330.0003330>, k 0.000 60.-004421.300 1> wet to 0.100074 .ks 0.000 2.5003330.-003330>, k 0.-002550.0004422.-00722> wet to 0.100074 .ks 0.0003330.5003330.-003330>, k 0. 002550.0004422.-00902> wet to 0.100074 .ks 0.0003330.5003330. 00 2>, k 0.0002550.0004422.-00361> wet to 0.100074 .ks 0.000 2.5003330.000 2>, k 0.-002550.0004422.-00180 wet to 0.100074 .ks 0.0003330.-003330.000000 >, k 0.000 60.-004421.300000 wet to 0.100074 .ks 0.0003330.000 2.500000 >, k 0.0005100.000 2.-00180 wet to 0.100037 .ks 0.000 2.500 1.300000 >, k 0.000 0.000 0.000 cutational Chegri s: b3=dionst cutoff= 700 1.ffo 0.16x0.16x0.16( 1875 e gus 1875 ptwo ask)vex8 e gufn 1 cutoff= 350 1.ffo 0.16x0.16x0.16( 751 e gus 751 ptwo ask)vex8 e gufn 2 cutoff= 350 1.ffo 0.16x0.16x0.16( 7490e gus 7490ptwo ask)vex8 e gufn 3 cutoff= 350 1.ffo 0.16x0.16x0.16( 7400e gus 7400ptwo ask)vex8 e gufn 4 cutoff= 350 1.ffo 0.16x0.16x0.16( 7490e gus 7490ptwo ask)vex8 e gufn 5 cutoff= 350 1.ffo 0.16x0.16x0.16( 751 e gus 751 ptwo ask)vex8 e gufn 6 cutoff= 350 1.ffo 0.16x0.16x0.16( 7400e gus 7400ptwo ask)vex8 e gufn 7 cutoff= 350 1.ffo 0.16x0.16x0.16( 7400e gus 7400ptwo ask)vex8 e gufn 8 cutoff= 350 1.ffo 0.16x0.16x0.16( 7400e gus 7400ptwo ask)vex8 e gufn 9 cutoff= 350 1.ffo 0.16x0.16x0.16( 7400e gus 7400ptwo ask)vex8 e gufn 10 cutoff= 350 1.ffo 0.16x0.16x0.16( 7490e gus 7490ptwo ask)vex8 e gufn 11 cutoff= 350 1.ffo 0.16x0.16x0.16( 751 e gus 751 ptwo ask)vex8 e gufn 12 cutoff= 350 1.ffo 0.16x0.16x0.16( 7400e gus 7400ptwo ask)vex8 e gufn 13 cutoff= 350 1.ffo 0.16x0.16x0.16( 751 e gus 751 ptwo ask)vex8 e gufn 14 cutoff= 350 1.ffo 0.16x0.16x0.16( 725 e gus 725 ptwo ask)v aechni latemeters : b3=e lefps 487 508 487 f Nticiouaters 4400 . ometolech =e=0000E-06 (rgy pr) .100100E-06 (dionst )vex8 imum numr 40an pe 11.00> ( 5 10 ingy 1.00> ou two) =ergy preculation ===== inpdled Grassman/Stnbfgs mr 40an pe ===== liiiii JOBITERON, AARTED Sat Sep 11 16:13:54:11g0 <<< r 40 rgy MinnnnnnnnnDeltaEnnnnnnnDeltaRho C------------------------------ lib >>=1 487-001138525289E+>240.-0016891E-07 30078636E- Enttolech =e ok. r 40an tellsrmtes id.lib >> JOBITERON, AAEND Sat Sep 11 16:13:54:11g0 <<< ***=============pppomiorf theresults=============== in=v- ber of steasectrpe low up 487.. 1.down 487.. 0> (relatspace) pal egy Minnnn:87-001138525289E+>24(487-0056926E+>1/)] pal orbis, egy Mi: .1001369539828E+>14( 0. 0034238E+> /asectrpe phartree= egy Minnnn:870009832533969E+> (.53 0024581E+> /asectrpe pexc-core egy Minnnn:87-003587159017E+>14( 0.-0089679E+> /asectrpe p)] - egy Minnnn:87-001286069520E+>2 (487-0064303E+>1/)] K Fedkinetic egy Min:870008325636688E+>14( 0. 0020814E+>1/asectrpe pK FedV_l egy Minnnn:87-001223735439E+>14( 0.-0030593E+> /asectrpe pK FedV_nl egy Minnnn:87-001523096271E+> (.53-0038077E->1/asectrpe pK FedV_H filegy Minn: .1001966506794E+>14( 0.00049163E+> /asectrpe pK FedV_xc egy Minnnn:87-004676314893E+>14( 0.-0011691E+>1/asectrpe pK FedV_so egy Minnnn:870000000000000E+> (.5.00000000E+> /asectrpe pVil wasCoeff Nt thrn:87-004907556405E+> l llouin zone samnt op: lib >wet to 0.00074074lib > = 0.0003330.0003330.000333> . = 0.000255 004421.300180 orbis, egy Mie : b3004132713E+> (.5110246eV) occ=10 o3004132655E+> (.5110246eV) occ=10 o3001542884E+> (.5340198eV) occ=10 b-001814172E+> (.5-4.937eV) occ=10 llouin zone samnt op: 2lib >wet to 0.00074074lib > = 0.000 2.5003330.000333> . = 0.-002550.0004421.300361> orbis, egy Mie : b3003023327E+> (.5.69227eV) occ=10 o3003023156E+> (.5.69226eV) occ=10 o3002371682E+> (.5360454eV) occ=10 b-001440414E+> (.5-3.920eV) occ=10 llouin zone samnt op: 3lib >wet to 0.00074074lib > = 0.-003330.0003330.000333> . = 0.-00 60.0004421.300 1> orbis, egy Mie : b3003254753E+> (.5.69857eV) occ=10 o3001520688E+> (.5340138eV) occ=10 b3009781007E-01 (.532.662eV) occ=10 b-001679666E-01 (.5-00457eV) occ=10 llouin zone samnt op: 4lib >wet to 0.00074074lib > = 0.0003330.000 2.500333> . = 0.00051 2.500 2.500361> orbis, egy Mie : b3003023305E+> (.5.69227eV) occ=10 o3003023128E+> (.5.69226eV) occ=10 o3002371720E+> (.5.60454eV) occ=10 b-001440399E+> (.5-3.920eV) occ=10 llouin zone samnt op: 5lib >wet to 0.00074074lib > = 0.000 2.500 2.500333> . = 0.000 2.500 1.300 1> orbis, egy Mie : b3004132609E+> (.5110245eV) occ=10 b3004132424E+> (.5110245eV) occ=10 b3001543002E+> (.5340199eV) occ=10 o-001814051E+> (.5-4.936eV) occ=10 llouin zone samnt op: 6lib >wet to 0.00074074lib > = 0.0003330.000 2.-00333> . = 0.0005100.000 2.-00722> orbis, egy Mie : b3003254608E+> (.5.69856eV) occ=10 o3001520739E+> (.5340138eV) occ=10 b3009778785E-01 (.532.661eV) occ=10 b-001676888E-01 (.5-00456eV) occ=10 llouin zone samnt op: 7lib >wet to 0.00074074lib > = 0.0003330.-003330.000333> . = 0.000 60.-004421.300 1> orbis, egy Mie : b3003254726E+> (.5.69857eV) occ=10 o3001520708E+> (.5340138eV) occ=10 b3009781272E-01 (.532.662eV) occ=10 b-001679779E->14(.5-00457eV) occ=10 llouin zone samnt op: 8lib >wet to 0.00074074lib > = 0.000 2.5003330.-00333> . = 0.-002550.0004422.-00722> orbis, egy Mie : b3003254639E+> (.5.69856eV) occ=10 o3001520719E+> (.5340138eV) occ=10 b3009778570E-01 (.532.661eV) occ=10 b-001676858E-01 (.5-00456eV) occ=10 llouin zone samnt op: 9lib >wet to 0.00074074lib > = 0.0003330.0003330.-00333> . = 0.0002550.0004422.-00902> orbis, egy Mie : b3003254675E+> (.5.69856eV) occ=10 o3001520732E+> (.5340138eV) occ=10 b3009781463E-01 (.532.662eV) occ=10 b-001679646E-01 (.5-00457eV) occ=10 llouin zone samnt op: wet to 0.00074074lib > = 0.0003330.0003330.000000 . = 0.0002550.0004422.-00361> orbis, egy Mie : b3003023254E+> (.5.69227eV) occ=10 o3003023125E+> (.5.69226eV) occ=10 o3002371762E+> (.5360454eV) occ=10 b-001440382E+> (.5-3.920eV) occ=10 llouin zone samnt op: lib >wet to 0.00074074lib > = 0.000 2.5003330.100000> . = 0.-002550.0004422.-00180 orbis, egy Mie : b3004132608E+> (.5110245eV) occ=10 b3004132465E+> (.5110245eV) occ=10 b3001542979E+> (.5340199eV) occ=10 o-001814062E+> (.5-4.936eV) occ=10 llouin zone samnt op: 12lib >wet to 0.00074074lib > = 0.0003330.-003330.000000> . = 0.000 60.-004421.300000 orbis, egy Mie : b3003254594E+> (.5.69856eV) occ=10 o3001520759E+> (.5340138eV) occ=10 b3009779119E-01 (.532.661eV) occ=10 b-001677177E-01 (.5-00456eV) occ=10 llouin zone samnt op: 3lib >wet to 0.00074074lib > = 0.0003330.000 2.500000> . = 0.0005100.000 2.-00180 orbis, egy Mie : b3004132579E+> (.5110245eV) occ=10 b3004132489E+> (.5110245eV) occ=10 b3001542982E+> (.5340199eV) occ=10 o-001814060E+> (.5-4.936eV) occ=10 llouin zone samnt op: 14lib >wet to 0.00037037lib > = 0.000 2.500 2.500000> . = 0.000 2.500 1.300000 orbis, egy Mie : b3004993966E+> (.513.589eV) occ=10 o3004993858E+> (.513.589eV) occ=10 o3004993819E+> (.513.589eV) occ=10 o-002939102E+> (.5-7.998eV) occ=10 Tl D Calegy Minnn:87-001138525289E+>2====== Sow tracamtes pe ===v- 0.000300000000000000E+> 0 =0.000300000000000000E+> 0 =========================== =aGient thrculation ===================== = Transion force reecs d: (.5.00000000.5.00000000.5.00000000) ***=============ppI Gient ths============== in=v-I Posin pe * (.5.00000000.5.00000000.5.00000000 ) - fd tr *2 (.5.03636802 0.12636948 b30096734 ) - fd tr I Force * (.5.00000000.5.00000000.5.00000000 ) *2 (.5.00000000.5.00000000.5.00000000 ) *C.O.M. (.5.00000000.5.00000000.5.00000000 ) *=============== in=============================== *==|F| *===0.000300000E+> lib *==|F|/n =0.000300000E+> lib *==max|Fmic |=0.000300000E+> (.5.00300eV/Angoms () udopotential planot intcoreay for thted_fi: pp r2 Usiudopotential planot intcoreay for thted_fi-bad blouiioun e sa: pp r2 Usierated formatted_filsss lename: ./perm5/C.cpp r2========================= =aSss culation ===================== ===== in== inpke ============= S =0.( 0.-3635249. b 0.67628 b30000003 ) ==.( 0.30000004 0.-3617126 0.30000006 ) ==.( 0.30047821 0.30047822 0.-36434550) =============== in=================================== ==|S| ===05024847E+>1 ==ps pro= -.132E+>14au ==4 === -.388E+>34Mbar ==4 === -.388E+>5 GPa ==4 === -.383E+>94atm ========================= =aSss culation ===================== ===== in== inpcoulomb ============= S =0.( 0.-0007986 0.30003993 0.30000000 ) ==.( 0.10000000.5.-0006916 0.30000000 ) ==.( 0.10002823 0.10002823 0.-0008471 ) =============== in=================================== ==|S| ===05014671E+> ==ps pro= -.779E->14au ==4 === -.229E+>24Mbar ==4 === -.229E+>4 GPa ==4 === -.226E+>84atm ========================= =aSss culation ===================== ===== in== inpll lat============= S =0.( 0.10005468 0.-0002733 0.30000001 ) ==.( 0.10000001 0.30004737 0.10000003 ) ==.( 0.-0001933 0.-0001932 0.10005801 ) =============== in=================================== ==|S| ===05010047E+> ==ps pro= 00534E->14au ==4 === 00157E+>24Mbar ==4 === 00157E+>4 GPa ==4 === 00155E+>84atm ========================= =aSss culation ===================== ===== in== inpnonll lat============= S =0.( 0.10006176 0.-0003088 b30000000 ) ==.( 0.10000000.5.10005349. b 0.00000 ) ==.( 0.-0002184 0.-0002184 0.10006551 ) =============== in=================================== ==|S| ===05011346E+> ==ps pro= 00603E->14au ==4 === 00177E+>24Mbar ==4 === 00177E+>4 GPa ==4 === 00175E+>84atm ========================= =aSss culation ===================== ===== in== inpxc1t============= S =0.( 0.1002713 487-0013565 b30000000 ) ==.( 0.10000000.5.10023495 b30000000 ) ==.( 0.-0009592 0.-0009592 0.100287750) =============== in=================================== ==|S| ===05049840E+> lib *==ps pro= 00265E+> au ==4 === 00779E+>24Mbar ==4 === 00779E+>4 GPa ==4 === 00768E+>84atm ========================= =aSss culation ===================== ===== in== inpxct============= S =0.( 0.1002713 487-0013565 b30000000 ) ==.( 0.10000000.5.10023495 b30000000 ) ==.( 0.-0009592 0.-0009592 0.100287750) =============== in=================================== ==|S| ===05049840E+> lib *==ps pro= 00265E+> au ==4 === 00779E+>24Mbar ==4 === 00779E+>4 GPa ==4 === 00768E+>84atm ========================= =aSss culation ===================== ===== in== inpld_ncp============= S =0.( 0.11004457 0.-0052227 0.10000001 ) ==.( 0.10000002 0.10090463 0.30000000 ) ==.( 0.-003693 487-0036931 0.11010793 ) =============== in=================================== ==|S| ===05019190E+>1lib *==ps pro= 00102E+>14au ==4 === 00300E+>34Mbar ==4 === 00300E+>5 GPa ==4 === 00296E+>94atm ========================= =aSss culation ===================== ===== in== inpal gient thr============= S =0.( 0.-0000003 0.30000009. b 0.00005 ) ==.( 0.10000008 b30000001 0.10000008 ) ==.( 0.10000006 0.10000006 0.-0.00005 ) =============== in=================================== ==|S| ===05018271E-03lib *==ps pro= -.241E-044au ==4 === -.710E-027Mbar ==4 === -.710E+> GPa ==4 === -.701E+>44atm = dE/da === b30000001 dE/db === b30000001 dE/dc === b30000001 dE/d34atm = Wrig 1d Ctals, lam phicpIrmation Fil/perm5/diamondfcc.mo.opt dr.cif -ll opt intshif for(w:cif_filshif _l opt.false. out coo filename:./perm5/diamondfcc.movecs War==== Tim 1d = c co lefin secfcc hprolamuex8 :87000241502E+> ibmain loop8 :87000661606E+> epilamuex8 :87000754452E-01 al = :87000978553E+> ibc co le/ps : .100132321E+> ==.( 0.0 5 luateion s, 1 e serch opes) T lefpp thrdo - O ((((((((((((((((al = fps FFT : .100137901E-01 m00275802E-02 dintpucts at : .100641305E-01 m00128261E-01 geodesic : .100450826E-027000901651E-03libffm_dgemm : .100000 E+>0 000300000E+> libfmf_dgemm : .100000 E+>0 000300000E+> libm_donal in to : .100000 E+>0 000300000E+> lib -lm_ss dq : .100000 E+>0 000300000E+> lib -lm_getdonas : .100000 E+>0 000300000E+> lib -lm_sqliq : .100000 E+>0 000300000E+> lib -lm_eigsrt : .100000 E+>0 000300000E+> libexchange coreason per : .100181029E-01 m00362058E-02 ll latedopotential fos : .100106692E-027000213385E-03lib-excll latedopotential fos : .100111201E-01 m00222402E-02 hartree=ential fos : .100377654E-03.100755308E-0 )] - ernucacn : .100476370E-01 00952740E-02 ucture profors. : .100406489E-03.100812977E-0 60srofors. : .100000 E+>0 000300000E+> libmask any dartick - O : .100980326E-027000196065E-02 queuexfft :87000269320E-01 00538639E-02 queuexfft (sal wa) : .100153678E->1.100307356E-02 queuexfft (mary ge pasg di): .100104105E-01 m00208209E-02 HFXtential for : .100000 E+>0 000300000E+> libqmmm LJ : .100000 E+>0 000300000E+> libqmmm s iduforQ : .100000 E+>0 000300000E+> li JOB STAPLETENES ASat Sep 11 16:13:54:11g0 <<< ==p 0 rgy MinnnnnnDelta EnnnGmaxnnnnnGrm Xrm XmaxnnnW, lo le e- -------------- -------------------------------------------------------- @ 5 b3.-11038525289. 7.6D-09. 0000009. 0.00005 0.00017 0.00033 0.3 15.7 ==4 ====================ok=======ok=======ok=======ok== lib >>=Omizingon percfcvergtr l ==p 0 rgy MinnnnnnDelta EnnnGmaxnnnnnGrm Xrm XmaxnnnW, lo le e- -------------- -------------------------------------------------------- @ 5 b3.-11038525289. 7.6D-09. 0000009. 0.00005 0.00017 0.00033 0.3 15.7 ==4 ====================ok=======ok=======ok=======ok== i Geome imp"geome im" ->p"geome im" --------- li Out coocoordtes in a.eangoms (s (s lae Eri 10889725989(almcfcvert alma.u. No Ta O ((Cge O ((X Y Z e- -------------- ------------------------- ------------ ------------ 603000 0030000000 0030000000 0030000000 2 603000 0072392390 1025387587 0.100051189403li Lice vecPmeters osi i tice vecvors in a.eangoms (s (s lae Eri 10889725989(almcfcvert alma.u. < 2.12.172 10254 003000> < 0. 00 02.12.508 0.003000> <3= 0.000724 10254 2.0480> < 487 2.508 b=487 2.508 c 487 2.508 b 0. 00 02.110326 00003000> b3= 0.-005410.-005410.3i.624 Aic uniMasgi i 12.000000 ============= in============================================================== ========================ernucnuclch dils,nces C------------------------------ cernuc sammmmmm| cernuc twommmmmm| mic uniuniat | eangoms (s C------------------------------ 2 | | 2090201 m| 36 568 C------------------------------ ber of steincludfroihnucnuclch dils,nces 1 ============= in============================================================== Task3=e lesibc c 1109 w, l 15.6s i NWmist It psiMctsle i Dele forDRIVERstart filenams i NWmist Geome impOmizingon pe i Dondfcc 2 mic fccll opt- geome imy daruniall optomizingon pe imum numgient thrthtarh imppppppppp(gimu) =0.000300450 rm gient thrthtarh imppppppppppppp(grm ) =0.000300300 imum numc fi ianfps rthtarh imppp(ximu) =0.000301800 rm c fi ianfps rthtarh imppppppp(xrm ) =0.000301200 fd tr ctustdius (ctust) =0.000300000 imum numps rs to almsaddlammmmmm(sadstp) =0.000100000 egy Minpipros * mm(epipr) =0.01.0D-07 imum number of steps (nptomi) =0.040nputil forpessianfion * mm(inpess) =0.0 lisampch opfion * mm mm(lisomi) =0.0 1 pessianfupds ifion * mm (mctspd) =0.0 1 saddlamnt opfion * mm m(mctsad) =0.0 util foreigen-mode almfollowmm m(mctdir) =0.0 util forval wble almfollowmm m (sardir) =0.0 followmfirstdnegp"geome im" --------- li Out coocoordtes in a.eangoms (s (s lae Eri 10889725989(almcfcvert alma.u. No Ta O ((Cge O ((X Y Z e- -------------- ------------------------- ------------ ------------ 603000 0030000000 0030000000 0030000000 2 603000 0072392390 1025387587 0.100051189403li Lice vecPmeters osi i tice vecvors in a.eangoms (s (s lae Eri 10889725989(almcfcvert alma.u. < 2.12.172 10254 003000> < 0. 00 02.12.508 0.003000> <3= 0.000724 10254 2.0480> < 487 2.508 b=487 2.508 c 487 2.508 b 0. 00 02.110326 00003000> b3= 0.-005410.-005410.3i.624 Aic uniMasgi i 12.000000 ******************************************************* * * * NWPW BAND Calculation * * NWP * * undled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * sion #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Sat Sep 11 16:13:54:11g0 <<< ================put data ======================== lillouiioun Z samPt op Apr intmicch! NB = 14 0 intequfor 63 Usiudopotential planot intcoreay for thted_fi---bad blouiioun e sa: pp r * Usierated formatted_filename: ./perm5/C.cpp rlnput psi filename:./perm5/diamondfcc.movecs WarWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 1lib *- error(bemate) 0.00862392E-06.( 000400000E+>1)lib *- error(afs o)=0.000266454E-14 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 2lib *- error(bemate) 0.007 <64E-05 ( 000399999E+>1)lib *- error(afs o)=0.000177636E- 4 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 3lib *- error(bemate) 0.00716609E-05 ( 000399999E+>1)lib *- error(afs o)=0.000532907E- 4 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 4lib *- error(bemate) 0.00369409E-04 ( 000399996E+>1)lib *- error(afs o)=0.000266454E-14 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 5lib *- error(bemate) 0.00342065E-04 ( 000399997E+>1)lib *- error(afs o)=0.000000000E+>0 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 6lib *- error(bemate) 0.00264284E-04 ( 000399997E+>1)lib *- error(afs o)=0.000888178E-15 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 7lib *- error(bemate) 0.00222925E-04 ( 000399998E+>1)lib *- error(afs o)=0.000000000E+>0 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 8lib *- error(bemate) 0.00313661E-04 ( 000399997E+>1)lib *- error(afs o)=0.000888178E-15 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 9lib *- error(bemate) 0.00476938E-04 ( 000399995E+>1)lib *- error(afs o)=0.000310862E-14 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 10lib *- error(bemate) 0.00452045E-04 ( 000399995E+>1)lib *- error(afs o)=0.000355271E-14 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 11lib *- error(bemate) 0.00378261E-04 ( 000399996E+>1)lib *- error(afs o)=0.000177636E- 4 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 12lib *- error(bemate) 0.00189460E-04 ( 000399998E+>1)lib *- error(afs o)=0.000444089E-15 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 13lib *- error(bemate) 0.00286363E-04 ( 000399997E+>1)lib *- error(afs o)=0.000888178E-15 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 14lib *- error(bemate) 0.00257277E-0 ( 000399997E+>1)lib *- error(afs o)=0.000000000E+>0 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 15lib *- error(bemate) 0.00392752E-04 ( 000399996E+>1)lib *- error(afs o)=0.000532907E- 4 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 16lib *- error(bemate) 0.00362233E-04 ( 000399996E+>1)lib *- error(afs o)=0.000177636E- 4 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 17lib *- error(bemate) 0.00335158E-04 ( 000399997E+>1)lib *- error(afs o)=0.000133227E- 4 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 18lib *- error(bemate) 0.00257278E-04 ( 000399997E+>1)lib *- error(afs o)=0.000000000E+>0 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 19lib *- error(bemate) 0.00322640E-04 ( 000399997E+>1)lib *- error(afs o)=0.000444089E-14 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 20lib *- error(bemate) 0.00424741E-04 ( 000399996E+>1)lib *- error(afs o)=0.000177636E- 4 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 21lib *- error(bemate) 0.00470637E-0 ( 000399995E+>1)lib *- error(afs o)=0.000888178E-15 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 22lib *- error(bemate) 0.00424742E-04 ( 000399996E+>1)lib *- error(afs o)=0.000222045E- 4 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 23lib *- error(bemate) 0.00392753E-04 ( 000399996E+>1)lib *- error(afs o)=0.000888178E-15 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 24lib *- error(bemate) 0.00424741E-04 ( 000399996E+>1)lib *- error(afs o)=0.000177636E- 4 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 25lib *- error(bemate) 0.00470637E-0 ( 000399995E+>1)lib *- error(afs o)=0.000133227E- 4 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 26lib *- error(bemate) 0.00171513E-04 ( 000399998E+>1)lib *- error(afs o)=0.000177636E- 4 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 27lib *- error(bemate) 0.00147745E-04 ( 000399999E+>1)lib *- error(afs o)=0.000000000E+>0 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 28lib *- error(bemate) 0.00171481E-04 ( 000399998E+>1)lib *- error(afs o)=0.000177636E- 4 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 29lib *- error(bemate) 0.00335159E-04 ( 000399997E+>1)lib *- error(afs o)=0.000000000E+>0 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 30lib *- error(bemate) 0.00424744E-04 ( 000399996E+>1)lib *- error(afs o)=0.000444089E-15 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 31lib *- error(bemate) 0.00147744E-04 ( 000399999E+>1)lib *- error(afs o)=0.000000000E+>0 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 32lib *- error(bemate) 0.00899255E-05 ( 000399999E+>1)lib *- error(afs o)=0.000177636E- 4 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 33lib *- error(bemate) 0.00112221E-04 ( 000399999E+>1)lib *- error(afs o)=0.000888178E-15 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 34lib *- error(bemate) 0.00171481E-04 ( 000399998E+>1)lib *- error(afs o)=0.000222045E- 4 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 35lib *- error(bemate) 0.00322643E-04 ( 000399997E+>1)lib *- error(afs o)=0.000444089E-15 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 36lib *- error(bemate) 0.00171480E-04 ( 000399998E+>1)lib *- error(afs o)=0.000133227E- 4 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 37lib *- error(bemate) 0.00112219E-04 ( 000399999E+>1)lib *- error(afs o)=0.000444089E-15 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 38lib *- error(bemate) 0.00898217E-05 ( 000399999E+>1)lib *- error(afs o)=0.000532907E- 4 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 39lib *- error(bemate) 0.00147680E-04 ( 000399999E+>1)lib *- error(afs o)=0.000888178E-15 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 40lib *- error(bemate) 0.00257278E-04 ( 000399997E+>1)lib *- error(afs o)=0.000444089E-14 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 41lib *- error(bemate) 0.00335158E-04 ( 000399997E+>1)lib *- error(afs o)=0.000888178E-15 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 42lib *- error(bemate) 0.00171479E-04 ( 000399998E+>1)lib *- error(afs o)=0.000266454E-14 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 43lib *- error(bemate) 0.00147680E-04 ( 000399999E+>1)lib *- error(afs o)=0.000266454E-14 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 44lib *- error(bemate) 0.00171475E-04 ( 000399998E+>1)lib *- error(afs o)=0.000888178E-15 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 45lib *- error(bemate) 0.00335156E-04 ( 000399997E+>1)lib *- error(afs o)=0.000355271E-14 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 46lib *- error(bemate) 0.00424743E-04 ( 000399996E+>1)lib *- error(afs o)=0.000000000E+>0 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 47lib *- error(bemate) 0.00322643E-04 ( 000399997E+>1)lib *- error(afs o)=0.000355271E-14 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 48lib *- error(bemate) 0.00257279E-04 ( 000399997E+>1)lib *- error(afs o)=0.000222045E- 4 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 49lib *- error(bemate) 0.00335156E-04 ( 000399997E+>1)lib *- error(afs o)=0.000888178E-15 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 50lib *- error(bemate) 0.00362230E-04 ( 000399996E+>1)lib *- error(afs o)=0.000177636E- 4 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 51lib *- error(bemate) 0.00267339E-04 ( 000399997E+>1)lib *- error(afs o)=0.000888178E-15 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 52lib *- error(bemate) 0.00171478E-04 ( 000399998E+>1)lib *- error(afs o)=0.000000000E+>0 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 53lib *- error(bemate) 0.00162393E-04 ( 000399998E+>1)lib *- error(afs o)=0.000177636E- 4 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 54lib *- error(bemate) 0.00257280E-04 ( 000399997E+>1)lib *- error(afs o)=0.000355271E-14 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 55lib *- error(bemate) 0.00392753E-04 ( 000399996E+>1)lib *- error(afs o)=0.000000000E+>0 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 56lib *- error(bemate) 0.00171477E-0 ( 000399998E+>1)lib *- error(afs o)=0.000266454E-14 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 57lib *- error(bemate) 0.00112217E-0 ( 000399999E+>1)lib *- error(afs o)=0.000177636E- 4 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 58lib *- error(bemate) 0.00898249E-05 ( 000399999E+>1)lib *- error(afs o)=0.000177636E- 4 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 59lib *- error(bemate) 0.00147682E-04 ( 000399999E+>1)lib *- error(afs o)=0.000222045E- 4 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 60lib *- error(bemate) 0.00257279E-04 ( 000399997E+>1)lib *- error(afs o)=0.000888178E-15 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 61lib *- error(bemate) 0.00162393E-04 ( 000399998E+>1)lib *- error(afs o)=0.000000000E+>0 ( 000400000E+>1)lWarn cry- OWesoal in ton ] m5/matted, low ,e sa: 1 62lib *- error(bemate) 0.00898246E-05 ( 000399999E+>1)lib *- error(afs o)=0.000000000E+>0 ( 000400000E+>1)l Fd tr ] mosin pe *1 2 ber of stecal ess in us d: 4lical ess i grimppppppppppp: *1 x *1 x *4licarallmanifpp - O (: hil oft opn pe boundorf cfccin pe = m5/iodic (sion #13)lib asectrpe low =startricttr exchange-coreason per= PBE96 (Whited PatBird)icaraers ongon pe asem ths=involvfroih the cluss o 1: core cge :7.. lmax=2lib * comm thrn (: Paraers ongfor(J.Phys.mist., vol 100,icage 6966) Ha= msplib * udopoential platypo : .10lib * high Cheangular comp sant : .12lib * ll latential plaus d : .12lib * ber of ste-excll laterojecn pe 4lib * cutoff =0.0008 00.0008500.000850 pal cge :7.000000 pmic unicomp sin pe C : .2 ber of steasectrpe low up= .. low down= .. (fouriof space) ber of steorbis, low up= 4 0low down= 4 (fouriof space) sum5/l op tice ve: < 2.140104 .1263697.0000000> < 0. 00 02.14.7397.0000000> <3 1.536368 0.263702.13.8697> iprocal la: < 1.536 10. 00 02.-005410> b 0.-00 60.010326 0-005410> b3= 0.000 2.500 1.3i.624 tice ve: <=2.14.7397.0 b=4874.7397.0 c 484.739 , k 0.000306 000053 2.500217>lib wet to 0.500 16 0ks= 0.0002 2.5004 2.5004 2>, k 0.000 2.50053 2.500325>lib wet to 0.500 16 0ks= 0.0000 2.5004 2.5004 2>, k 0.-00306 000053 2.500433>lib wet to 0.500 16 0ks= 0.-002 2.5004 2.5004 2>, k 0.-00612 000053 2.500 1> ib wet to 0.500 16 0ks= 0.-004 2.5004 2.5004 2>, k 0.-00919 000053 2.500650>lib wet to 0.500 16 0ks= 0.0004 2.5002 2.5004 2>, k 0.000459 00002652.500325>lib wet to 0.500 16 0ks= 0.0002 2.5002 2.5004 2>, k 0.000153 00002652.500433>lib wet to 0.500 16 0ks= 0.0000 2.5002 2.5004 2>, k 0.-00153 00002652.500 1> ib wet to 0.500 16 0ks= 0.-002 2.5002 2.5004 2>, k 0.-00459 00002652.500650>lib wet to 0.500 16 0ks= 0.-004 2.5002 2.5004 2>, k 0.-00 60.0002652.500758>lib wet to 0.500 16 0ks= 0.0004 2.5000 2.5004 2>, k 0.000612 00000 2.500433>lib wet to 0.500 16 0ks= 0.0002 2.5000 2.5004 2>, k 0.000306 0000 2.5005 1> ib wet to 0.500 16 0ks= 0.000 2.500 1.3004 2>, k 0.000 2.500 2.500650>lib wet to 0.500 16 0ks= 0.-002 2.5000 2.5004 2>, k 0.-00306 0000 2.500758>lib wet to 0.500 16 0ks= 0.0004 2.5000 2.-004 2>, k 0.000612 00000 2.-00866>lib wet to 0.500 16 0ks= 0.0004 2.-002 2.5004 2>, k 0.000 60.-002652.500 1> ib wet to 0.500 16 0ks= 0.0002 2.-002 2.5004 2>, k 0.000459 0-002652.500650>lib wet to 0.500 16 0ks= 0.0000 2.-002 2.5004 2>, k 0.000153 0-002652.500758>lib wet to 0.500 16 0ks= 0.0002 2.5002 2.-004 2>, k 0.000153 00002652.-00866>lib wet to 0.500 16 0ks= 0.0004 2.5002 2.-004 2>, k 0.000459 00002652.-00974>lib wet to 0.500 16 0ks= 0.0004 2.-004 2.5004 2>, k 0.000919 0-0053 2.500650>lib wet to 0.500 16 0ks= 0.0002 2.-004 2.5004 2>, k 0.000612 0-0053 2.500758>lib wet to 0.500 16 0ks= 0.0000 2.5004 2.-004 2>, k 0.-00306 000053 2.-00866>lib wet to 0.500 16 0ks= 0.0002 2.5004 2.-004 2>, k 0.000 2.50053 2.-00974>lib wet to 0.500 16 0ks= 0.0004 2.5004 2.-004 2>, k 0.000306 000053 2.-1.083>lib wet to 0.500 16 0ks= 0.0004 2.5004 2.5002 2>, k 0.000306 000053 2.-00108>lib wet to 0.500 16 0ks= 0.0002 2.5004 2.5002 2>, k 0.000 2.50053 2.500000>lib wet to 0.500 16 0ks= 0.0000 2.5004 2.5002 2>, k 0.-00306 000053 2.500108>lib wet to 0.500 16 0ks= 0.-002 2.5004 2.5002 2>, k 0.-00612 000053 2.500217>lib wet to 0.500 16 0ks= 0.-004 2.5004 2.5002 2>, k 0.-00919 000053 2.500325>lib wet to 0.500 16 0ks= 0.0004 2.5002 2.5002 2>, k 0.000459 00002652.500000>lib wet to 0.500 16 0ks= 0.0002 2.5002 2.5002 2>, k 0.000153 00002652.500108>lib wet to 0.500 16 0ks= 0.0000 2.5002 2.5002 2>, k 0.-00153 00002652.500217>lib wet to 0.500 16 0ks= 0.-002 2.5002 2.5002 2>, k 0.-00459 00002652.500325>lib wet to 0.500 16 0ks= 0.0004 2.-002 2.-002 2>, k 0.000 60.-002652.-00433>lib wet to 0.500 16 0ks= 0.0004 2.5000 2.5002 2>, k 0.000612 00000 2.500108>lib wet to 0.500 16 0ks= 0.0002 2.5000 2.5002 2>, k 0.000306 0000 2.500217>lib wet to 0.500 16 0ks= 0.000 2.500 2.5002 2>, k 0.000 2.500 2.500325>lib wet to 0.500 16 0ks= 0.0002 2.5000 2.-002 2>, k 0.000306 0000 2.-00433>lib wet to 0.500 16 0ks= 0.0004 2.5000 2.-002 2>, k 0.000612 00000 2.-00 1> ib wet to 0.500 16 0ks= 0.0004 2.-002 2.5002 2>, k 0.000 60.-002652.500217>lib wet to 0.500 16 0ks= 0.0002 2.-002 2.5002 2>, k 0.000459 0-002652.500325>lib wet to 0.500 16 0ks= 0.0000 2.5002 2.-002 2>, k 0.-00153 00002652.-00433>lib wet to 0.500 16 0ks= 0.0002 2.5002 2.-002 2>, k 0.000153 00002652.-00 1> ib wet to 0.500 16 0ks= 0.0004 2.5002 2.-002 2>, k 0.000459 00002652.-00650>lib wet to 0.500 16 0ks= 0.0004 2.-004 2.5002 2>, k 0.000919 0-0053 2.500325>lib wet to 0.500 16 0ks= 0.-002 2.5004 2.-002 2>, k 0.-00612 000053 2.-00433>lib wet to 0.500 16 0ks= 0.0000 2.5004 2.-002 2>, k 0.-00306 000053 2.-00 1> ib wet to 0.500 16 0ks= 0.0002 2.5004 2.-002 2>, k 0.000 2.50053 2.-00650>lib wet to 0.500 16 0ks= 0.0004 2.5004 2.-002 2>, k 0.000306 000053 2.-00758>lib wet to 0.500 16 0ks= 0.0004 2.5004 2.5000 2>, k 0.000306 000053 2.-00433>lib wet to 0.500 16 0ks= 0.0002 2.5004 2.5000 2>, k 0.000 2.50053 2.-00325>lib wet to 0.500 16 0ks= 0.0000 2.5004 2.5000 2>, k 0.-00306 000053 2.-00217>lib wet to 0.500 16 0ks= 0.-002 2.5004 2.5000 2>, k 0.-00612 000053 2.-00108>lib wet to 0.500 16 0ks= 0.0004 2.-004 2.5000 2>, k 0.000919 0-0053 2.500000>lib wet to 0.500 16 0ks= 0.0004 2.5002 2.5000 2>, k 0.000459 00002652.-00325>lib wet to 0.500 16 0ks= 0.0002 2.5002 2.5000 2>, k 0.000153 00002652.-00217>lib wet to 0.500 16 0ks= 0.000 2.5002 2.5000 2>, k 0.-00153 00002652.-00108>lib wet to 0.500 16 0ks= 0.0002 2.-002 2.5000 2>, k 0.000459 0-002652.500000>lib wet to 0.500 16 0ks= 0.0004 2.-002 2.5000 2>, k 0.000 60.-002652.-00108>lib wet to 0.500 16 0ks= 0.0004 2.000 2.500 2>, k 0.000612 00000 2.-00217>lib wet to 0.500 16 0ks= 0.0002 2.500 2.500 2>, k 0.000306 0000 2.-00108>lib wet to 0.500 08 0ks= 0.000 2.500 2.5000 2>, k 0.000 2.500 2.500 compuion ] giid density cutoff= 700 2.ffo 0.16x0.16x0.16( 0.0 1875 e bas 0.0 1875 puc task)lib e bafnc 1 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 754 e bas 0.0 754 puc task)lib e bafnc 2 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 750 e bas 0.0 750 puc task)lib e bafnc 3 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 749 e bas 0.0 749 puc task)lib e bafnc 4 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 744 e bas 0.0 744 puc task)lib e bafnc 5 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 747 e bas 0.0 747 puc task)lib e bafnc 6 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 750 e bas 0.0 750 puc task)lib e bafnc 7 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 746 e bas 0.0 746 puc task)lib e bafnc 8 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 750 e bas 0.0 750 puc task)lib e bafnc 9 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 737 e bas 0.0 737 puc task)lib e bafnc 10 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 737 e bas 0.0 737 puc task)lib e bafnc 11 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 749 e bas 0.0 749 puc task)lib e bafnc 12 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 750 e bas 0.0 750 puc task)lib e bafnc 13 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 754 e bas 0.0 754 puc task)lib e bafnc 14 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 747 e bas 0.0 747 puc task)lib e bafnc 15 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 744 e bas 0.0 744 puc task)lib e bafnc 16 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 744 e bas 0.0 744 puc task)lib e bafnc 17 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 737 e bas 0.0 737 puc task)lib e bafnc 18 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 747 e bas 0.0 747 puc task)lib e bafnc 19 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 747 e bas 0.0 747 puc task)lib e bafnc 20 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 737 e bas 0.0 737 puc task)lib e bafnc 21 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 747 e bas 0.0 747 puc task)lib e bafnc 22 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 737 e bas 0.0 737 puc task)lib e bafnc 23 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 744 e bas 0.0 744 puc task)lib e bafnc 24 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 737 e bas 0.0 737 puc task)lib e bafnc 25 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 747 e bas 0.0 747 puc task)lib e bafnc 26 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 750 e bas 0.0 750 puc task)lib e bafnc 27 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 746 e bas 0.0 746 puc task)lib e bafnc 28 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 750 e bas 0.0 750 puc task)lib e bafnc 29 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 737 e bas 0.0 737 puc task)lib e bafnc 30 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 737 e bas 0.0 737 puc task)lib e bafnc 31 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 746 e bas 0.0 746 puc task)lib e bafnc 32 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 751 e bas 0.0 751 puc task)lib e bafnc 33 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 745 e bas 0.0 745 puc task)lib e bafnc 34 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 750 e bas 0.0 750 puc task)lib e bafnc 35 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 747 e bas 0.0 747 puc task)lib e bafnc 36 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 750 e bas 0.0 750 puc task)lib e bafnc 37 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 745 e bas 0.0 745 puc task)lib e bafnc 38 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 751 e bas 0.0 751 puc task)lib e bafnc 39 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 746 e bas 0.0 746 puc task)lib e bafnc 40 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 747 e bas 0.0 747 puc task)lib e bafnc 41 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 737 e bas 0.0 737 puc task)lib e bafnc 42 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 750 e bas 0.0 750 puc task)lib e bafnc 43 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 746 e bas 0.0 746 puc task)lib e bafnc 44 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 750 e bas 0.0 750 puc task)lib e bafnc 45 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 737 e bas 0.0 737 puc task)lib e bafnc 46 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 737 e bas 0.0 737 puc task)lib e bafnc 47 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 747 e bas 0.0 747 puc task)lib e bafnc 48 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 747 e bas 0.0 747 puc task)lib e bafnc 49 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 737 e bas 0.0 737 puc task)lib e bafnc 50 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 744 e bas 0.0 744 puc task)lib e bafnc 51 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 749 e bas 0.0 749 puc task)lib e bafnc 52 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 750 e bas 0.0 750 puc task)lib e bafnc 53 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 754 e bas 0.0 754 puc task)lib e bafnc 54 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 747 e bas 0.0 747 puc task)lib e bafnc 55 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 744 e bas 0.0 744 puc task)lib e bafnc 56 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 750 e bas 0.0 750 puc task)lib e bafnc 57 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 745 e bas 0.0 745 puc task)lib e bafnc 58 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 751 e bas 0.0 751 puc task)lib e bafnc 59 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 746 e bas 0.0 746 puc task)lib e bafnc 60 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 747 e bas 0.0 747 puc task)lib e bafnc 61 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 754 e bas 0.0 754 puc task)lib e bafnc 62 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 751 e bas 0.0 751 puc task)lib e bafnc 63 cutoff= 350 2.ffo 0.16x0.16x0.16( 0.0 725 e bas 0.0 725 puc task)l techni latemeters os t lefptep= 5.80 ficticiousbmas = 400000.0lib toler,nce=0100E-06.(egy Mi) 00100E-06.(density)lib imum numinucan pe = 1000 ( 0 10 ingy 100 ounuc ) = egy Minculation = ========pdled Grassman/Stn lmbfgsminucan pe ===== liiiii JOBITERATIONARTED Sat Sep 11 16:13:54:13g0 <<< inuc rgy Minnnnnn nnDeltaEnnnn nnDeltaRho --------- 01/-001127986826E+>201/-0048695E-01 m.00035548E->1 - 0pteep Chedescernminucan pe m5/matted 2 01/-001140295620E+>201/-0093841E-0 0024876E-03libbbbb3 01/-001140475313E+>201/-0019158E-04 0055826E-05lib 4 01/-001140478622E+>201/-0038778E-06 0074765E-07lib 5 01/-001140478677E+>201/-0072148E->7 0067558E-09 *** toler,nce ok. inucan pe nucmtes id.liiiii JOBITERATIONAEND Sat Sep 11 16:13:54:18g0 <<< =============ppsumiory steresults =================l ber of steasectrpe low up= .. 2.down= .. 000 (relatspace) al egy Minnnn:1/-001140478677E+>20(01/-0057024E+>1/)] al orbis, egy Mi: .1001329867846E+>10(01/00033247E+>0/asectrpe hartree egy Minnnn:1/0009609560732E+>0 ( 0 0024024E+>0/asectrpe exc-core egy Minnnn:1/-003578273084E+>10(01/-0089457E+>0/asectrpe )] - egy Minnnn:1/-001286069520E+>20(01/-0064303E+>1/)] K.S. kinetic egy Min:1/0008210525248E+>10(01/00020526E+>1/asectrpe K.S. V_l egy Minnnn:1/-001560961462E+>20(01/-0039024E+>1/asectrpe K.S. V_nl egy Minnnn:1/-009852497729E-01 (01/-0024631E-01/asectrpe K.S. V_H filegy Minn: .1001921912146E+>10(01/00048048E+>0/asectrpe K.S. V_xc egy Minnnn:1/-004665269743E+>10(01/-0011663E+>1/asectrpe K.S. V_so egy Minnnn:1/0000000000000E+>0 ( 0 0000000E+>0/asectrpe Vir plaCoeffict thrn:1/-002247298027E+>1 illouin zone samnt op: 1 wet to 0.00 16000 k====== 0.0004 2.5004 2.5004 > . 0.000306 000053 2.500217>l orbis, egy Mies 003989470E+>0 ( 0100856eV) occ=1.000 003989411E+>0 ( 0100856eV) occ=1.000 007644580E-010(01/2.080eV) occ=1.000 -001369251E+>0 ( 0-30726eV) occ=1.000 illouin zone samnt op: 2 wet to 0.00 16000 k====== 0.0002 2.5004 2.5004 > . 0.000 2.50053 2.500325>l orbis, egy Mies 003333893E+>0 ( 0 9.072eV) occ=1.000 003236719E+>0 ( 0 8.808eV) occ=1.000 001734515E+>0 ( 0 40720eV) occ=1.000 -001483277E+>0 ( 0-.. 36eV) occ=1.000 illouin zone samnt op: 3 wet to 0.00 16000 k====== 0.0000 2.5004 2.5004 > . 0.-00306 000053 2.500433>l orbis, egy Mies 002764814E+>0 ( 0 7.524eV) occ=1.000 002764539E+>0 ( 0 7.523eV) occ=1.000 001511946E+>0 ( 0 40114eV) occ=1.000 -008297391E-010(01-2.258eV) occ=1.000 illouin zone samnt op: 4 wet to 0.00 16000 k====== 0.-002 2.5004 2.5004 > . 0.-00612 000053 2.500 1> orbis, egy Mies 002855775E+>0 ( 0 7.771eV) occ=1.000 001718427E+>0 ( 0 40676eV) occ=1.000 005237585E-010(01/1.425eV) occ=1.000 003050814E-010(01/00830eV) occ=1.000 illouin zone samnt op: 5 wet to 0.00 16000 k====== 0.-004 2.5004 2.5004 > . 0.-00919 000053 2.500650>l orbis, egy Mies 003540674E+>0 ( 0 9.635eV) occ=1.000 002620406E+>0 ( 0 7.131eV) occ=1.000 004764726E-010(01/1.297eV) occ=1.000 -005823538E-010(01-10585eV) occ=1.000 illouin zone samnt op: 6 wet to 0.00 16000 k====== 0.0004 2.5002 2.5004 > . 0.000459 00002652.500325>l orbis, egy Mies 003333870E+>0 ( 0 9.072eV) occ=1.000 003236754E+>0 ( 0 8.808eV) occ=1.000 001734503E+>0 ( 0 40720eV) occ=1.000 -001483266E+>0 ( 0-.. 36eV) occ=1.000 illouin zone samnt op: 7 wet to 0.00 16000 k====== 0.0002 2.5002 2.5004 > . 0.000153 00002652.500433>l orbis, egy Mies 004226529E+>0 ( 0110501eV) occ=1.000 002750076E+>0 ( 0 7.483eV) occ=1.000 002406686E+>0 ( 0 60 9eV) occ=1.000 -001877544E+>0 ( 0-50109eV) occ=1.000 illouin zone samnt op: 8 wet to 0.00 16000 k====== 0.0000 2.5002 2.5004 > . 0.-00153 00002652.500 1> orbis, egy Mies 003333612E+>0 ( 0 9.071eV) occ=1.000 003236641E+>0 ( 0 8.807eV) occ=1.000 001734748E+>0 ( 0 40721eV) occ=1.000 -001483199E+>0 ( 0-.. 36eV) occ=1.000 illouin zone samnt op: 9 wet to 0.00 16000 k====== 0.-002 2.5002 2.5004 > . 0.-00459 00002652.500650>l orbis, egy Mies 002604643E+>0 ( 0 7.088eV) occ=1.000 001891994E+>0 ( 0 50148eV) occ=1.000 001242850E+>0 ( 0 30382eV) occ=1.000 -003785376E-010(01-10030eV) occ=1.000 illouin zone samnt op: 10lib wet to 0.00 16000 k====== 0.-004 2.5002 2.5004 > . 0.-00 60.0002652.500758>l orbis, egy Mies 002604717E+>0 ( 0 7.088eV) occ=1.000 001891935E+>0 ( 0 50148eV) occ=1.000 001242955E+>0 ( 0 30382eV) occ=1.000 -003786703E-010(01-10030eV) occ=1.000 illouin zone samnt op: 11 wet to 0.00 16000 k====== 0.0004 2.5000 2.5004 > . 0.000612 00000 2.500433>l orbis, egy Mies 002764790E+>0 ( 0 7.523eV) occ=1.000 002764510E+>0 ( 0 7.523eV) occ=1.000 001511984E+>0 ( 0 40114eV) occ=1.000 -008297180E-010(01-2.258eV) occ=1.000 illouin zone samnt op: 12 wet to 0.00 16000 k====== 0.0002 2.5000 2.5004 > . 0.000306 0000 2.5005 1> orbis, egy Mies 003333587E+>0 ( 0 9.071eV) occ=1.000 003236666E+>0 ( 0 8.807eV) occ=1.000 001734742E+>0 ( 0 40721eV) occ=1.000 -001483189E+>0 ( 0-.. 36eV) occ=1.000 illouin zone samnt op: 13 wet to 0.00 16000 k====== 0.0000 2.5000 2.5004 > . 0.0000 2.5000 2.500650>l orbis, egy Mies 003989220E+>0 ( 0100855eV) occ=1.000 003989189E+>0 ( 0100855eV) occ=1.000 007646410E-010(01/2.081eV) occ=1.000 -001369090E+>0 ( 0-30726eV) occ=1.000 illouin zone samnt op: 14 wet to 0.00 16000 k====== 0.-002 2.5000 2.5004 > . 0.-00306 0000 2.500758>l orbis, egy Mies 003540407E+>0 ( 0 9.634eV) occ=1.000 002620296E+>0 ( 0 7.130eV) occ=1.000 004765242E-010(01/1.297eV) occ=1.000 -005820974E-010(01-10584eV) occ=1.000 illouin zone samnt op: 15 wet to 0.00 16000 k====== 0.0004 2.5000 2.-004 > . 0.000612 00000 2.-00866>l orbis, egy Mies 002855487E+>0 ( 0 7.770eV) occ=1.000 001718545E+>0 ( 0 40676eV) occ=1.000 005237037E-010(01/1.425eV) occ=1.000 003052656E-010(01/00831eV) occ=1.000 illouin zone samnt op: 16 wet to 0.00 16000 k====== 0.0004 2.-002 2.5004 > . 0.000 60.-002652.500 1> orbis, egy Mies 002855748E+>0 ( 0 7.771eV) occ=1.000 001718418E+>0 ( 0 40676eV) occ=1.000 005237900E-010(01/1.425eV) occ=1.000 003050930E-010(01/00830eV) occ=1.000 illouin zone samnt op: 17 wet to 0.00 16000 k====== 0.0002 2.-002 2.5004 > . 0.000459 0-002652.500650>l orbis, egy Mies 002604659E+>0 ( 0 7.088eV) occ=1.000 001891963E+>0 ( 0 50148eV) occ=1.000 001242845E+>0 ( 0 30382eV) occ=1.000 -003785237E-010(01-10030eV) occ=1.000 illouin zone samnt op: 18 wet to 0.00 16000 k====== 0.0000 2.-002 2.5004 > . 0.000153 0-002652.500758>l orbis, egy Mies 003540435E+>0 ( 0 9.634eV) occ=1.000 002620267E+>0 ( 0 7.130eV) occ=1.000 004765146E-010(01/1.297eV) occ=1.000 -005820937E-010(01-10584eV) occ=1.000 illouin zone samnt op: 19 wet to 0.00 16000 k====== 0.0002 2.5002 2.-004 > . 0.000153 00002652.-00866>l orbis, egy Mies 003540510E+>0 ( 0 9.634eV) occ=1.000 002620238E+>0 ( 0 7.130eV) occ=1.000 004765733E-010(01/1.297eV) occ=1.000 -005821745E-010(01-10584eV) occ=1.000 illouin zone samnt op: 20lib wet to 0.00 16000 k====== 0.0004 2.5002 2.-004 > . 0.000459 00002652.-00974>l orbis, egy Mies 002604697E+>0 ( 0 7.088eV) occ=1.000 001891971E+>0 ( 0 50148eV) occ=1.000 001242969E+>0 ( 0 30382eV) occ=1.000 -003786652E-010(01-10030eV) occ=1.000 illouin zone samnt op: 21 wet to 0.00 16000 k====== 0.0004 2.-004 2.5004 > . 0.000919 0-0053 2.500650>l orbis, egy Mies 003540645E+>0 ( 0 9.635eV) occ=1.000 002620438E+>0 ( 0 7.131eV) occ=1.000 004764837E-010(01/1.297eV) occ=1.000 -005823606E-010(01-10585eV) occ=1.000 illouin zone samnt op: 22 wet to 0.00 16000 k====== 0.0002 2.-004 2.5004 > . 0.000612 0-0053 2.500758>l orbis, egy Mies 002604695E+>0 ( 0 7.088eV) occ=1.000 001891961E+>0 ( 0 50148eV) occ=1.000 001242967E+>0 ( 0 30382eV) occ=1.000 -003786924E-010(01-10030eV) occ=1.000 illouin zone samnt op: 23 wet to 0.00 16000 k====== 0.0000 2.5004 2.-004 > . 0.-00306 000053 2.-00866>l orbis, egy Mies 002855517E+>0 ( 0 7.770eV) occ=1.000 001718555E+>0 ( 0 40676eV) occ=1.000 005236795E-010(01/1.425eV) occ=1.000 003052427E-010(01/00831eV) occ=1.000 illouin zone samnt op: 24 wet to 0.00 16000 k====== 0.5002 2.5004 2.-004 > . 0.000 2.50053 2.-00974>l orbis, egy Mies 002604686E+>0 ( 0 7.088eV) occ=1.000 001891981E+>0 ( 0 50148eV) occ=1.000 001242964E+>0 ( 0 30382eV) occ=1.000 -003786795E-010(01-10030eV) occ=1.000 illouin zone samnt op: 25 wet to 0.00 16000 k====== 0.0004 2.5004 2.-004 > . 0.000306 000053 2.-1.083>l orbis, egy Mies 003540607E+>0 ( 0 9.635eV) occ=1.000 002620474E+>0 ( 0 7.131eV) occ=1.000 004764906E-010(01/1.297eV) occ=1.000 -005823581E-010(01-10585eV) occ=1.000 illouin zone samnt op: 26 wet to 0.00 16000 k====== 0.0004 2.5004 2.5002 > . 0.000306 000053 2.-00108>l orbis, egy Mies 003333829E+>0 ( 0 9.072eV) occ=1.000 003236775E+>0 ( 0 8.808eV) occ=1.000 001734510E+>0 ( 0 40720eV) occ=1.000 -001483258E+>0 ( 0-.. 36eV) occ=1.000 illouin zone samnt op: 27 wet to 0.00 16000 k====== 0.0002 2.5004 2.5002 > . 0.000 2.50053 2. 00 orbis, egy Mies 004226561E+>0 ( 0110501eV) occ=1.000 002750041E+>0 ( 0 7.483eV) occ=1.000 002406680E+>0 ( 0 60 9eV) occ=1.000 -001877545E+>0 ( 0-50109eV) occ=1.000 illouin zone samnt op: 28 wet to 0.00 16000 k====== 0.0000 2.5004 2.5002 > . 0.-00306 000053 2.500108>l orbis, egy Mies 003333622E+>0 ( 0 9.071eV) occ=1.000 003236638E+>0 ( 0 8.807eV) occ=1.000 001734746E+>0 ( 0 40721eV) occ=1.000 -001483211E+>0 ( 0-.. 36eV) occ=1.000 illouin zone samnt op: 29 wet to 0.00 16000 k====== 0.-002 2.5004 2.5002 > . 0.-00612 000053 2.500217>l orbis, egy Mies 002604634E+>0 ( 0 7.088eV) occ=1.000 001892 6E+>0 ( 0 50148eV) occ=1.000 001242879E+>0 ( 0 30382eV) occ=1.000 -003785583E-010(01-10030eV) occ=1.000 illouin zone samnt op: 30lib wet to 0.00 16000 k====== 0.-004 2.5004 2.5002 > . 0.-00919 000053 2.500325>l orbis, egy Mies 002604727E+>0 ( 0 7.088eV) occ=1.000 001891922E+>0 ( 0 50148eV) occ=1.000 001242960E+>0 ( 0 30382eV) occ=1.000 -003786558E-010(01-10030eV) occ=1.000 illouin zone samnt op: 31 wet to 0.00 16000 k====== 0.0004 2.5002 2.5002 > . 0.000459 00002652.500000>l orbis, egy Mies 004226589E+>0 ( 0110501eV) occ=1.000 002750019E+>0 ( 0 7.483eV) occ=1.000 002406666E+>0 ( 0 60 9eV) occ=1.000 -001877538E+>0 ( 0-50109eV) occ=1.000 illouin zone samnt op: 32 wet to 0.00 16000 k====== 0.0002 2.5002 2.5002 > . 0.000153 00002652.500108>l orbis, egy Mies 004472395E+>0 ( 0120170eV) occ=1.000 004472348E+>0 ( 0120170eV) occ=1.000 003172234E+>0 ( 0 8.632eV) occ=1.000 -002548754E+>0 ( 0-6.936eV) occ=1.000 illouin zone samnt op: 33 wet to 0.00 16000 k====== 0.0000 2.5002 2.5002 > . 0.-00153 00002652.500217>l orbis, egy Mies 003843108E+>0 ( 0100458eV) occ=1.000 0037695 6E+>0 ( 0100257eV) occ=1.000 003769277E+>0 ( 0100257eV) occ=1.000 -002412259E+>0 ( 0-6.564eV) occ=1.000 illouin zone samnt op: 34 wet to 0.00 16000 k====== 0.-002 2.5002 2.5002 > . 0.-00459 00002652.500325>l orbis, egy Mies 003333811E+>0 ( 0 9.072eV) occ=1.000 003236654E+>0 ( 0 8.807eV) occ=1.000 001734593E+>0 ( 0 40720eV) occ=1.000 -001483174E+>0 ( 0-.. 36eV) occ=1.000 illouin zone samnt op: 35 wet to 0.00 16000 k====== 0.0004 2.-002 2.-002 > . 0.000 60.-002652.-00433>l orbis, egy Mies 003540586E+>0 ( 0 9.635eV) occ=1.000 002620187E+>0 ( 0 7.130eV) occ=1.000 004765507E-010(01/1.297eV) occ=1.000 -005821866E-010(01-10584eV) occ=1.000 illouin zone samnt op: 36 wet to 0.00 16000 k====== 0.0004 2.5000 2.5002 > . 0.000612 00000 2.500108>l orbis, egy Mies 003333595E+>0 ( 0 9.071eV) occ=1.000 003236667E+>0 ( 0 8.807eV) occ=1.000 001734738E+>0 ( 0 40720eV) occ=1.000 -001483199E+>0 ( 0-.. 36eV) occ=1.000 illouin zone samnt op: 37 wet to 0.00 16000 k====== 0.0002 2.5000 2.5002 > . 0.000306 0000 2.500217>l orbis, egy Mies 003843142E+>0 ( 0100458eV) occ=1.000 003769488E+>0 ( 0100257eV) occ=1.000 003769256E+>0 ( 0100257eV) occ=1.000 -002412253E+>0 ( 0-6.564eV) occ=1.000 illouin zone samnt op: 38 wet to 0.00 16000 k====== 0.0000 2.5000 2.5002 > . 0.0000 2.5000 2.500325>l orbis, egy Mies 004472239E+>0 ( 0120170eV) occ=1.000 004472165E+>0 ( 0120169eV) occ=1.000 003172537E+>0 ( 0 8.633eV) occ=1.000 -002548717E+>0 ( 0-6.935eV) occ=1.000 illouin zone samnt op: 39 wet to 0.00 16000 k====== 0.0002 2.5000 2.-002 > . 0.000306 0000 2.-00433>l orbis, egy Mies 004226442E+>0 ( 0110501eV) occ=1.000 002750146E+>0 ( 0 7.484eV) occ=1.000 002406678E+>0 ( 0 60 9eV) occ=1.000 -001877470E+>0 ( 0-50109eV) occ=1.000 illouin zone samnt op: 40lib wet to 0.00 16000 k====== 0.0004 2.5000 2.-002 > . 0.000612 00000 2.-00 1> orbis, egy Mies 003540416E+>0 ( 0 9.634eV) occ=1.000 002620312E+>0 ( 0 7.130eV) occ=1.000 004765197E-010(01/1.297eV) occ=1.000 -005821139E-010(01-10584eV) occ=1.000 illouin zone samnt op: 41 wet to 0.00 16000 k====== 0.0004 2.-002 2.5002 > . 0.000 60.-002652.500217>l orbis, egy Mies 002604644E+>0 ( 0 7.088eV) occ=1.000 001891995E+>0 ( 0 50148eV) occ=1.000 001242884E+>0 ( 0 30382eV) occ=1.000 -003785440E-010(01-10030eV) occ=1.000 illouin zone samnt op: 42 wet to 0.00 16000 k====== 0.0002 2.-002 2.5002 > . 0.000459 0-002652.500325>l orbis, egy Mies 003333789E+>0 ( 0 9.072eV) occ=1.000 003236685E+>0 ( 0 8.808eV) occ=1.000 001734583E+>0 ( 0 40720eV) occ=1.000 -001483165E+>0 ( 0-.. 36eV) occ=1.000 illouin zone samnt op: 43 wet to 0.00 16000 k====== 0.0000 2.5002 2.-002 > . 0.-00153 00002652.-00433>l orbis, egy Mies 004226467E+>0 ( 0110501eV) occ=1.000 002750121E+>0 ( 0 7.484eV) occ=1.000 002406670E+>0 ( 0 60 9eV) occ=1.000 -001877466E+>0 ( 0-50109eV) occ=1.000 illouin zone samnt op: 44 wet to 0.00 16000 k====== 0.5002 2.5002 2.-002 > . 0.000153 00002652.-00 1> orbis, egy Mies 003333738E+>0 ( 0 9.072eV) occ=1.000 003236710E+>0 ( 0 8.808eV) occ=1.000 001734592E+>0 ( 0 40720eV) occ=1.000 -001483145E+>0 ( 0-.. 36eV) occ=1.000 illouin zone samnt op: 45 wet to 0.00 16000 k====== 0.0004 2.5002 2.-002 > . 0.000459 00002652.-00650>l orbis, egy Mies 002604665E+>0 ( 0 7.088eV) occ=1.000 001891967E+>0 ( 0 50148eV) occ=1.000 001242859E+>0 ( 0 30382eV) occ=1.000 -003785081E-010(01-10030eV) occ=1.000 illouin zone samnt op: 46 wet to 0.00 16000 k====== 0.0004 2.-004 2.5002 > . 0.000919 0-0053 2.500325>l orbis, egy Mies 002604717E+>0 ( 0 7.088eV) occ=1.000 001891939E+>0 ( 0 50148eV) occ=1.000 001242978E+>0 ( 0 30382eV) occ=1.000 -003786626E-010(01-10030eV) occ=1.000 illouin zone samnt op: 47 wet to 0.00 16000 k====== 0.-002 2.5004 2.-002 > . 0.-00612 000053 2.-00433>l orbis, egy Mies 003540559E+>0 ( 0 9.634eV) occ=1.000 002620219E+>0 ( 0 7.130eV) occ=1.000 004765649E-010(01/1.297eV) occ=1.000 -005821987E-010(01-10584eV) occ=1.000 illouin zone samnt op: 48 wet to 0.00 16000 k====== 0.0000 2.5004 2.-002 > . 0.-00306 000053 2.-00 1> orbis, egy Mies 003540446E+>0 ( 0 9.634eV) occ=1.000 002620285E+>0 ( 0 7.130eV) occ=1.000 004765132E-010(01/1.297eV) occ=1.000 -005821153E-010(01-10584eV) occ=1.000 illouin zone samnt op: 49 wet to 0.00 16000 k====== 0.0002 2.5004 2.-002 > . 0.0000 2.50053 2.-00650>l orbis, egy Mies 002604670E+>0 ( 0 7.088eV) occ=1.000 001891951E+>0 ( 0 50148eV) occ=1.000 001242851E+>0 ( 0 30382eV) occ=1.000 -003785081E-010(01-10030eV) occ=1.000 illouin zone samnt op: 50lib wet to 0.00 16000 k====== 0.0004 2.5004 2.-002 > . 0.000306 000053 2.-00758>l orbis, egy Mies 002855695E+>0 ( 0 7.771eV) occ=1.000 001718417E+>0 ( 0 40676eV) occ=1.000 005238078E-010(01/1.425eV) occ=1.000 003051333E-010(01/00830eV) occ=1.000 illouin zone samnt op: 51 wet to 0.00 16000 k====== 0.0004 2.5004 2.5000 > . 0.000306 000053 2.-00433>l orbis, egy Mies 002764736E+>0 ( 0 7.523eV) occ=1.000 002764502E+>0 ( 0 7.523eV) occ=1.000 001512022E+>0 ( 0 40114eV) occ=1.000 -008296951E-010(01-2.258eV) occ=1.000 illouin zone samnt op: 52 wet to 0.00 16000 k====== 0.0002 2.5004 2.5000 > . 0.0000 2.50053 2.-00325>l orbis, egy Mies 003333583E+>0 ( 0 9.071eV) occ=1.000 003236705E+>0 ( 0 8.808eV) occ=1.000 001734713E+>0 ( 0 40720eV) occ=1.000 -001483186E+>0 ( 0-.. 36eV) occ=1.000 illouin zone samnt op: 53 wet to 0.00 16000 k====== 0.0000 2.5004 2.5000 > . 0.-00306 000053 2.-00217>l orbis, egy Mies 003989270E+>0 ( 0100855eV) occ=1.000 003989178E+>0 ( 0100855eV) occ=1.000 007646271E-010(01/2.081eV) occ=1.000 -001369107E+>0 ( 0-30726eV) occ=1.000 illouin zone samnt op: 54 wet to 0.00 16000 k====== 0.-002 2.5004 2.5000 > . 0.-00612 000053 2.-00108>l orbis, egy Mies 003540394E+>0 ( 0 9.634eV) occ=1.000 002620342E+>0 ( 0 7.130eV) occ=1.000 004765384E-010(01/1.297eV) occ=1.000 -005821332E-010(01-10584eV) occ=1.000 illouin zone samnt op: 55 wet to 0.00 16000 k====== 0.0004 2.-004 2.5000 > . 0.000919 0-0053 2.500000>l orbis, egy Mies 002855476E+>0 ( 0 7.770eV) occ=1.000 001718527E+>0 ( 0 40676eV) occ=1.000 005237466E-010(01/1.425eV) occ=1.000 003052630E-010(01/00831eV) occ=1.000 illouin zone samnt op: 56 wet to 0.00 16000 k====== 0.0004 2.5002 2.5000 > . 0.000459 00002652.-00325>l orbis, egy Mies 003333581E+>0 ( 0 9.071eV) occ=1.000 003236708E+>0 ( 0 8.808eV) occ=1.000 001734711E+>0 ( 0 40720eV) occ=1.000 -001483183E+>0 ( 0-.. 36eV) occ=1.000 illouin zone samnt op: 57 wet to 0.00 16000 k====== 0.0002 2.5002 2.5000 > . 0.000153 00002652.-00217>l orbis, egy Mies 003843179E+>0 ( 0100458eV) occ=1.000 003769450E+>0 ( 0100257eV) occ=1.000 003769253E+>0 ( 0100257eV) occ=1.000 -002412247E+>0 ( 0-6.564eV) occ=1.000 illouin zone samnt op: 58 wet to 0.00 16000 k====== 0.0000 2.5002 2.5000 > . 0.-00153 00002652.-00108>l orbis, egy Mies 004472274E+>0 ( 0120170eV) occ=1.000 004472155E+>0 ( 0120169eV) occ=1.000 003172513E+>0 ( 0 8.633eV) occ=1.000 -002548721E+>0 ( 0-6.935eV) occ=1.000 illouin zone samnt op: 59 wet to 0.00 16000 k====== 0.0002 2.-002 2.5000 > . 0.000459 0-002652.500000>l orbis, egy Mies 004226416E+>0 ( 0110501eV) occ=1.000 002750160E+>0 ( 0 7.484eV) occ=1.000 002406695E+>0 ( 0 60 9eV) occ=1.000 -001877484E+>0 ( 0-50109eV) occ=1.000 illouin zone samnt op: 60lib wet to 0.00 16000 k====== 0.0004 2.-002 2.5000 > . 0.000 60.-002652.-00108>l orbis, egy Mies 003540392E+>0 ( 0 9.634eV) occ=1.000 002620341E+>0 ( 0 7.130eV) occ=1.000 004765353E-010(01/1.297eV) occ=1.000 -005821281E-010(01-10584eV) occ=1.000 illouin zone samnt op: 61 wet to 0.00 16000 k====== 0.0004 2.5000 2.5000 > . 0.000612 00000 2.-00217>l orbis, egy Mies 003989284E+>0 ( 0100855eV) occ=1.000 003989159E+>0 ( 0100855eV) occ=1.000 007646273E-010(01/2.081eV) occ=1.000 -001369104E+>0 ( 0-30726eV) occ=1.000 illouin zone samnt op: 62 wet to 0.00 16000 k====== 0.0002 2.5000 2.5000 > . 0.000306 00000 2.-00108>l orbis, egy Mies 004472290E+>0 ( 0120170eV) occ=1.000 004472137E+>0 ( 0120169eV) occ=1.000 003172515E+>0 ( 0 8.633eV) occ=1.000 -002548720E+>0 ( 0-6.935eV) occ=1.000 illouin zone samnt op: 63 wet to 0.00 08000 k====== 0.0000 2.5000 2.5000 > . 0.0000 2.5000 2.5000 >l orbis, egy Mies 004961903E+>0 ( 0130502eV) occ=1.000 004961866E+>0 ( 0130502eV) occ=1.000 004961738E+>0 ( 0130502eV) occ=1.000 -002959336E+>0 ( 0-8.053eV) occ=1.000 iTl BAND egy Minnn:1/-001140478677E+>2 === Sow Contamtes pe ===l = 000 E+>00 000 E+>00 ======================== =assmdt thrculation = ======================== Transion force removed: ( 0 000 0 000 0 000 ) =============ppI ssmdt ths =================l I Posin pe : 1 C ( 0 000 0 000 0 000 ) - fixed 2 C ( 0 1.368>201//2.36948 0 0096734 ) - fixed I Force : 1 C ( 0 000 0 000 0 000 ) 2 C ( 0 000 0 000 0 000 ) C.O.M. ( 0 000 0 000 0 000 ) =============================================== |F| = 000 E+>0 |F|/n = 000 E+>0 max|Fatom|= 000 E+>00(01/00 eV/Angstrom) pseudopot th plais nohrcorrectly formatted-bad blouiiouone sa: C.cpp2 Gegy s id formatted_stress_filename: ./perm5/C.cpp2 ====================== =aStressrculation = ====================== =============pke ============== S = (01/-1033376 0066688 0 000 2 ) ( 0 000 0 -1015507 0 000 3 ) ( 0 0047158 0 0047158 0 -1041469 ) =================================================== |S| = 0024503E+>1 pressure = -.130E+>1 au = -.383E+>3 Mbar = -.383E+>5 GPa = -.378E+>9 atm ====================== =aStressrculation = ====================== =============pcoulomb ============== S = (01/-0007806 0003904 000 1 ) ( 0 000 101/-0006759 00 000 1 ) ( 0 0002760 0 0002760 0 -000828 ) =================================================== |S| = 001434 E+>0 pressure = -.761E-010au = -.224E+>2 Mbar = -.224E+>4 GPa = -.221E+>8 atm ====================== =aStressrculation = ====================== =============plo lat============== S = (01/ 000522201/-000261401/-000 2 ) ( 0 -000 3 1/ 000452201/-000 3 ) ( 0 -0001849 0 -0001848 0 0005542 ) =================================================== |S| = 0095965E-01 pressure = 00510E-010au = 00150E+>2 Mbar = 00150E+>4 GPa = 00148E+>8 atm ====================== =aStressrculation = ====================== =============pnonlo lat============== S = (01/ 000472901/-0002364 000 0 ) ( 0 000 0 0004096 000 0 ) ( 0 -0001672 0 -0001672 0 0005 16 ) =================================================== |S| = 0086879E-01 pressure = 00461E-010au = 00136E+>2 Mbar = 00136E+>4 GPa = 00134E+>8 atm ====================== =aStressrculation = ====================== =============pxc1t============== S = (01/ 002705401/-0013527 0 000 0 ) ( 0 000 0 0023429 0 000 0 ) ( 0 -00095652.5-00095652.5 0028695 ) =================================================== |S| = 0049702E+>0 pressure = 00264E+>0 au = 00777E+>20Mbar = 00777E+>4 GPa = 00766E+>8 atm ====================== =aStressrculation = ====================== =============pxct============== S = (01/ 002705401/-0013527 0 000 0 ) ( 0 000 0 0023429 0 000 0 ) ( 0 -00095652.5-00095652.5 0028695 ) =================================================== |S| = 0049702E+>0 pressure = 00264E+>0 au = 00777E+>20Mbar = 00777E+>4 GPa = 00766E+>8 atm ====================== =aStressrculation = ====================== =============pewaldt============== S = (01/ 10044572.5-0052227 0 000 1 ) ( 0 000 2 0 0090463 0 000 0 ) ( 0 -003693 01/-003693101/ 1010793 ) =================================================== |S| = 0019190E+>1 pressure = 00102E+>10au = 003 E+>3 Mbar = 003 E+>5 GPa = 00296E+>9 atm ====================== =aStressrculation = ====================== =============pal gsmdt thr============== S = (01/ 000 28101/-000014 0 000 1 ) ( 0 000 101/ 000 243 0 000 1 ) ( 0 -000 98 0 -000 99 0 000 297 ) =================================================== |S| = 0051515E-02 pressure = 00274E-020au = 008 6E+>0 Mbar = 008 6E+>2 GPa = 00795E+>6 atm dE/da = 01/ 000 244 dE/db = 01/ 000 243 dE/dc = 01/ 000 244 dE/dalpha = 01/ 000 5>1 dE/dbeta = 01/ 000 492 dE/dgamma = 01/ 000 496 ====================== =aStressrculation = ====================== =============pIntern StressrTensor ============== S = (01/-000 1501/ 000 0 000 ) ( 0 000 0 -000 1501/ 000 ) ( 0 000 0 000 0 -000 150) =================================================== |S| = 0026562E-03libbbbbbbbbpressure = -.153E-030au = -.451E-010Mbar = -.451E+>1 GPa = -.445E+>5 atm Writing Crys logsmphicpInformat File:./perm5/diamondfcc555.opt.cif - cell nohrshif id (nwpw:cif_shif _cell .false. output psi filename:./perm5/diamondfcc.movecs == Timing == cput lefin seconds bbprologue n: .100136825E+>1 main loop n: .1007347 6E+>1 epilogue n: .100358047E+>0 al nn:1/000907335E+>1 cput le/ptep:1/000667914E-010 ( 0 110 evaltion s, 44 linesearches) T lefpp thrdoing al nnnnnptep FFTs : .100312211E+>0 00283828E-02 dohrproducts : .100113878E+>10 00103525E-01 geodesic : .100791760E+>0 100719782E-02 ffm_dgemm : .1000 E+>00 000 E+>0 fmf_dgemm : .1000 E+>00 000 E+>0 m_diagon ize : .1000 E+>00 000 E+>0 - m_tredq : .1000 E+>00 000 E+>0 - m_getdiags : .1000 E+>00 000 E+>0 - m_tqliq : .1000 E+>00 000 E+>0 - m_eigsrt : .1000 E+>00 000 E+>0 exchangercorreion : .10038075 E+>00 00346137E-02 lo latpseudopot th pls : .100132942E-02.100120857E-04 non-lo latpseudopot th pls : .100314276E+>0 00285705E-02 hartree pot th pls : .100862 5>E-02.100783682E-04 )] - interacn : .100567231E-01 00515665E-03libstructure facnors : .100161502E-01 00146820E-03libphase facnors : .1000 E+>00 000 E+>0 masking and packing : .10029 94E+>0 00263721E-02 queue fft : .100239525E+>1.10021775>E-01 queue fft (ser pl) : .100138682E+>10 00126074E-01 queue fft (messagerpassing): .100895593E+>0 100814176E-02 HFX pot th pl : .1000 E+>00 000 E+>0 qmmm LJ : .1000 E+>00 000 E+>0 qmmm residupl Q : .1000 E+>00 000 E+>0 JOBJOB COMPLET Sat Sep 11 16:13:54:20g0 <<< @ Step rgy MinnnnnnDelta EnnnGmaxnnnnnGrms Xrms XmaxnnnW lt le @ --------- - - - - - - @ .10 -11.404786770 000D+>00 000 297 000 133 000 0000 0 24.8 ok ok ********************************************************** * * * NWPW BAND Culation * * * * [(dled Grassman/St/Stiefel manifold implem thon )] * * * * [ NorthW CheChemistry implem thon ] * * * * vers #1010 01/31/ 3 1/ * * * * A pseudopot th plaplane-e ba band structure progsmm * * withillouin zone samsampling for optimizing crys s, * * slabs, and polymers.nnDevelopGraby Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols * * * ********************************************************** JOBJOB RTED Sat Sep 11 16:13:54:20g0 <<< ================ input data ======================== BlouiiouonZ samVecnors do nohrmatch! pseudopot th plais nohrcorrectly formatted: C.cpp pseudopot th plais nohrcorrectly formatted---bad blouiiouone sa: C.cpp Gegy s id formatted_filename: ./perm5/C.cpp Error reading psi - bad unitcell - Ignored if the fouinwing emeters oais set - set nwpw:psi_noiontice .true. Error reading psi - bad unitcell - Ignored if the fouinwing emeters oais set - set nwpw:psi_noiontice .true. Error reading psi - bad unitcell - Ignored if the fouinwing emeters oais set - set nwpw:psi_noiontice .true. input psi filename:./perm5/diamondfcc.movecs Warning - Orthogon izon m5/matted, low ,e sa: 10 1 - error(bemate) 0.00397300E-05 ( 0004 E+>1) - error(afs o)= 00888178E-15 ( 0004 E+>1) Warning - Orthogon izon m5/matted, low ,e sa: 10 4 - error(bemate) 0.002 9431E-05 ( 0004 E+>1) - error(afs o)= 00488498E-14 ( 0004 E+>1) Warning - Orthogon izon m5/matted, low ,e sa: 10 7 - error(bemate) 0.00481520E-05 ( 0004 E+>1) - error(afs o)= 00266454E-14 ( 0004 E+>1) Warning - Orthogon izon m5/matted, low ,e sa: 10 13 - error(bemate) 0.00264049E-05 ( 0004 E+>1) - error(afs o)= 000 E+>00( 0004 E+>1) Warning - Orthogon izon m5/matted, low ,e sa: 10 15 - error(bemate) 0.00104625E-05 ( 0004 E+>1) - error(afs o)= 000 E+>00( 0004 E+>1) Warning - Orthogon izon m5/matted, low ,e sa: 10 16 - error(bemate) 0.002 9123E-05 ( 0004 E+>1) - error(afs o)= 00888178E-15 ( 0004 E+>1) Warning - Orthogon izon m5/matted, low ,e sa: 10 23 - error(bemate) 0.00104622E-05 ( 0004 E+>1) - error(afs o)= 00888178E-15 ( 0004 E+>1) Warning - Orthogon izon m5/matted, low ,e sa: 10 27 - error(bemate) 0.00481831E-05 ( 0004 E+>1) - error(afs o)= 00888178E-15 ( 0004 E+>1) Warning - Orthogon izon m5/matted, low ,e sa: 10 31 - error(bemate) 0.00481838E-05 ( 0004 E+>1) - error(afs o)= 00177636E-14 ( 0004 E+>1) Warning - Orthogon izon m5/matted, low ,e sa: 10 32 - error(bemate) 0.00652383E-05 ( 000399999E+>1) - error(afs o)= 00888178E-15 ( 0004 E+>1) Warning - Orthogon izon m5/matted, low ,e sa: 10 38 - error(bemate) 0.00560558E-05 ( 000399999E+>1) - error(afs o)= 00888178E-15 ( 0004 E+>1) Warning - Orthogon izon m5/matted, low ,e sa: 10 39 - error(bemate) 0.00482023E-05 ( 0004 E+>1) - error(afs o)= 00177636E-14 ( 0004 E+>1) Warning - Orthogon izon m5/matted, low ,e sa: 10 43 - error(bemate) 0.00482031E-05 ( 0004 E+>1) - error(afs o)= 000 E+>00( 0004 E+>1) Warning - Orthogon izon m5/matted, low ,e sa: 10 50 - error(bemate) 0.002 9146E-05 ( 0004 E+>1) - error(afs o)= 00888178E-15 ( 0004 E+>1) Warning - Orthogon izon m5/matted, low ,e sa: 10 53 - error(bemate) 0.00264661E-05 ( 0004 E+>1) - error(afs o)= 00888178E-15 ( 0004 E+>1) Warning - Orthogon izon m5/matted, low ,e sa: 10 55 - error(bemate) 0.00104617E-05 ( 0004 E+>1) - error(afs o)= 00444089E-15 ( 0004 E+>1) Warning - Orthogon izon m5/matted, low ,e sa: 10 58 - error(bemate) 0.00560573E-05 ( 000399999E+>1) - error(afs o)= 000 E+>00( 0004 E+>1) Warning - Orthogon izon m5/matted, low ,e sa: 10 59 - error(bemate) 0.00482018E-05 ( 0004 E+>1) - error(afs o)= 00888178E-15 ( 0004 E+>1) Warning - Orthogon izon m5/matted, low ,e sa: 10 61 - error(bemate) 0.00264666E-05 ( 0004 E+>1) - error(afs o)= 00177636E-14 ( 0004 E+>1) Warning - Orthogon izon m5/matted, low ,e sa: 10 62 - error(bemate) 0.00560566E-05 ( 000399999E+>1) - error(afs o)= 00266454E-14 ( 0004 E+>1) Fixed mosin pe : 10 2 numb oaof processors used: 4 processor grid : 10x 10x 4 pmetllel mapping : hilb ot opn pe : bouodary condin pe = m5/iodic (vers 3) electr low = restricted exchange-correion = PBE96 (White and Bird) emeters oizon elem ths involved n the cluss o: 1: C rcore charga: 4.0 lmax=2 rcomm th : Pmeters oizid (J.Phys.Chem., vol 100, emge 6966) Hamma msp rpseudpot th platype : .10 rhigh Cheangularrcomp sant : .12 rlo latpot th plaused : .12 rnumb oaof non-lo latprojecn pe : 4 rcutoff = 008 2.50085 2.50085 al charga: 000 atomic comp sin pe: C : .2 numb oaof electr : low up= 01/4.0 2.low down= 01/4.0 2(fouri oaspace) numb oaof orbis, : low up= 01/01/42.low down= 01/01/42(fouri oaspace) sum5/cell: iontice: a1 0.04.098 0 2.369 000 2 > a2 0.0000 30.04.734 000 2 > a3 0.01.368 0 2.37 2.53.863 > reciprocal: b1 0.01.534 -00001.5-00543 > b2 0.-00 70.01.328.5-00543 > b3= 0.0000 2.-00 101/1.627 > iontice: a=0.04.734 b=0.04.734 c=0.04.734 alpha=0 59.93 0beta=0 59.931 gamma=0 59.931 volume : 74.9 ewaldtsummat :rcut smdtus= 01/3.0 2.and 8 madelung=/1.79174662 blouin zone sa: numb oaof e samnt op : 63 wet to 0. 00016 ks= 0.0004 2.5004 2.5004 2>, k 0.000306 0000531 .100217> wet to 0. 00016 ks= 0.0002 2.5004 2.5004 2>, k 0.000000 0000531 .100325>l wet to 0. 00016 ks= 0.0000 2.5004 2.5004 2>, k 0.-00307 0000531 .100434>l wet to 0. 00016 ks= 0.-002 2.5004 2.5004 2>, k 0.-0061401/00531 .100542>l wet to 0. 00016 ks= 0.-004 2.5004 2.5004 2>, k 0.-0092101/00531 .100651>l wet to 0. 00016 ks= 0.0004 2.5002 2.5004 2>, k 0.00046 2.5002652.500325>l wet to 0. 00016 ks= 0.0002 2.5002 2.5004 2>, k 0.000153 00002652.500434>l wet to 0. 00016 ks= 0.0000 2.5002 2.5004 2>, k 0.-00154 00002652.500542>l wet to 0. 00016 ks= 0.-002 2.5002 2.5004 2>, k 0.-0046 2.5002652.500651>l wet to 0. 00016 ks= 0.-004 2.5002 2.5004 2>, k 0.-00 70.0002660.000759>l wet to 0. 00016 ks= 0.0004 2.5000 2.5004 2>, k 0.0006132.-00 101/00434>l wet to 0. 00016 ks= 0.0002 2.5000 2.5004 2>, k 0.0003070.000000 0000542>l wet to 0. 00016 ks= 0.000000 00000 2.5004 2>, k 0.000000 00000 2.500651>l wet to 0. 00016 ks= 0.-002 2.5000 2.5004 2>, k 0.-003070.000000 0000759>l wet to 0. 00016 ks= 0.0004 2.5000 2.-004 2>, k 0.0006142.5000 2.-00868>l wet to 0. 00016 ks= 0.0004 2.-002 2.5004 2>, k 0.000 70.-002660.000542>l wet to 0. 00016 ks= 0.0002 2.-002 2.5004 2>, k 0.00046 2.-002660.000651>l wet to 0. 00016 ks= 0.0000 2.-002 2.5004 2>, k 0.000153 0-002660.000759>l wet to 0. 00016 ks= 0.0002 2.5002 2.-004 2>, k 0.000153 00002662.-00868>l wet to 0. 00016 ks= 0.0004 2.5002 2.-004 2>, k 0.00046 2.5002662.-00976>l wet to 0. 00016 ks= 0.0004 2.-004 2.5004 2>, k 0.00092 2.-005320.000651>l wet to 0. 00016 ks= 0.0002 2.-004 2.5004 2>, k 0.0006142.-005320.000759>l wet to 0. 00016 ks= 0.0000 2.5004 2.-004 2>, k 0.-003070.000531 .-00868>l wet to 0. 00016 ks= 0.0002 2.5004 2.-004 2>, k 0.000000 0000531 .-00976>l wet to 0. 00016 ks= 0.0004 2.5004 2.-004 2>, k 0.0003070.000531 .-1.085>l wet to 0. 00016 ks= 0.0004 2.5004 2.5002 2>, k 0.000306 0000531 .-00109>l wet to 0. 00016 ks= 0.0002 2.5004 2.5002 2>, k 0.000000 0000531 .1000 >l wet to 0. 00016 ks= 0.0000 2.5004 2.5002 2>, k 0.-00307 0000531 .100108>l wet to 0. 00016 ks= 0.-002 2.5004 2.5002 2>, k 0.-0061401/00531 .100217> wet to 0. 00016 ks= 0.-004 2.5004 2.5002 2>, k 0.-0092101/00531 .100325>l wet to 0. 00016 ks= 0.0004 2.5002 2.5002 2>, k 0.00046 2.5002652.5000 >l wet to 0. 00016 ks= 0.0002 2.5002 2.5002 2>, k 0.000153 00002652.500108>l wet to 0. 00016 ks= 0.0000 2.5002 2.5002 2>, k 0.-00154 00002652.500217> wet to 0. 00016 ks= 0.-002 2.5002 2.5002 2>, k 0.-0046 2.5002662.100325>l wet to 0. 00016 ks= 0.0004 2.-002 2.-002 2>, k 0.000 70.-002660.-00434>l wet to 0. 00016 ks= 0.0004 2.5000 2.5002 2>, k 0.0006132.5000 2.500108>l wet to 0. 00016 ks= 0.0002 2.5000 2.5002 2>, k 0.0003070.000000 0000217> wet to 0. 00016 ks= 0.000000 00000 2.5002 2>, k 0.000000 0000000 0000325>l wet to 0. 00016 ks= 0.0002 2.5000 2.-002 2>, k 0.0003070.000000 0-00434>l wet to 0. 00016 ks= 0.0004 2.5000 2.-002 2>, k 0.0006142.5000 2.-00542>l wet to 0. 00016 ks= 0.0004 2.-002 2.5002 2>, k 0.000 70.-002660.000217> wet to 0. 00016 ks= 0.0002 2.-002 2.5002 2>, k 0.00046 2.-002660.000325>l wet to 0. 00016 ks= 0.0000 2.5002 2.-002 2>, k 0.-00153 00002662.-00434>l wet to 0. 00016 ks= 0.0002 2.5002 2.-002 2>, k 0.000153 00002662.-00542>l wet to 0. 00016 ks= 0.0004 2.5002 2.-002 2>, k 0.00046 2.5002652.-00651>l wet to 0. 00016 ks= 0.0004 2.-004 2.5002 2>, k 0.00092 2.-005320.000325>l wet to 0. 00016 ks= 0.-002 2.5004 2.-002 2>, k 0.-0061401/00531 .-00434>l wet to 0. 00016 ks= 0.0000 2.5004 2.-002 2>, k 0.-00307 0000531 .-00542>l wet to 0. 00016 ks= 0.0002 2.5004 2.-002 2>, k 0.000000 0000531 .-00651>l wet to 0. 00016 ks= 0.0004 2.5004 2.-002 2>, k 0.000307 0000531 .-0076 >l wet to 0. 00016 ks= 0.0004 2.5004 2.5000 2>, k 0.000307 0000531 .-00434>l wet to 0. 00016 ks= 0.0002 2.5004 2.5000 2>, k 0.000000 0000531 .-00326>l wet to 0. 00016 ks= 0.0000 2.5004 2.5000 2>, k 0.-00307 0000531 .-00217> wet to 0. 00016 ks= 0.-002 2.5004 2.5000 2>, k 0.-0061401/00531 .-00109>l wet to 0. 00016 ks= 0.0004 2.-004 2.5000 2>, k 0.000921 .-00531 .1000 >l wet to 0. 00016 ks= 0.0004 2.5002 2.5000 2>, k 0.00046 2.5002652.-00326>l wet to 0. 00016 ks= 0.0002 2.5002 2.5000 2>, k 0.000153 00002652.-00217> wet to 0. 00016 ks= 0.0000 2.5002 2.5000 2>, k 0.-00153 00002662.-00109>l wet to 0. 00016 ks= 0.0002 2.-002 2.5000 2>, k 0.00046 2.-002660.0000 >l wet to 0. 00016 ks= 0.0004 2.-002 2.5000 2>, k 0.000 70.-002660.-00109>l wet to 0. 00016 ks= 0.0004 2.000000 0000000 >, k 0.0006142.5000 2.-00217> wet to 0. 00016 ks= 0.0002 2.500000 0000000 >, k 0.0003070.000000 0-00109>l wet to 0. 00008 ks= 0.000000 00000 2.5000 2>, k 0.000000 0000000 0000000> compuhon gsid : densitinnnnncutoff= 700000 0ffo 0.16x0.16x0.16( 0 1875 e bas 0 1875 per task) e bafnc 1ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 745 e bas 0 745 per task) e bafnc 2ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 750 e bas 0 750 per task) e bafnc 3ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 749 e bas 0 749 per task) e bafnc 4ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 736 e bas 0 736 per task) e bafnc 5ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 747 e bas 0 747 per task) e bafnc 6ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 750 e bas 0 750 per task) e bafnc 7ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 734 e bas 0 734 per task) e bafnc 8ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 750 e bas 0 750 per task) e bafnc 9ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 737 e bas 0 737 per task) e bafnc 10ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 737 e bas 0 737 per task) e bafnc 11ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 749 e bas 0 749 per task) e bafnc 12ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 750 e bas 0 750 per task) e bafnc 13ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 748 e bas 0 748 per task) e bafnc 14ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 747 e bas 0 747 per task) e bafnc 15ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 740 e bas 0 740 per task) e bafnc 16ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 736 e bas 0 736 per task) e bafnc 17ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 737 e bas 0 737 per task) e bafnc 18ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 747 e bas 0 747 per task) e bafnc 19ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 747 e bas 0 747 per task) e bafnc 20ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 737 e bas 0 737 per task) e bafnc 21ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 747 e bas 0 747 per task) e bafnc 22ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 737 e bas 0 737 per task) e bafnc 23ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 740 e bas 0 740 per task) e bafnc 24ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 737 e bas 0 737 per task) e bafnc 25ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 747 e bas 0 747 per task) e bafnc 26ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 750 e bas 0 750 per task) e bafnc 27ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 734 e bas 0 734 per task) e bafnc 28ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 750 e bas 0 750 per task) e bafnc 29ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 737 e bas 0 737 per task) e bafnc 30ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 737 e bas 0 737 per task) e bafnc 31ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 734 e bas 0 734 per task) e bafnc 32ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 733 e bas 0 733 per task) e bafnc 33ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 745 e bas 0 745 per task) e bafnc 34ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 750 e bas 0 750 per task) e bafnc 35ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 747 e bas 0 747 per task) e bafnc 36ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 750 e bas 0 750 per task) e bafnc 37ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 745 e bas 0 745 per task) e bafnc 38ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 735 e bas 0 735 per task) e bafnc 39ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 734 e bas 0 734 per task) e bafnc 40ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 747 e bas 0 747 per task) e bafnc 41ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 737 e bas 0 737 per task) e bafnc 42ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 750 e bas 0 750 per task) e bafnc 43ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 734 e bas 0 734 per task) e bafnc 44ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 750 e bas 0 750 per task) e bafnc 45ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 737 e bas 0 737 per task) e bafnc 46ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 737 e bas 0 737 per task) e bafnc 47ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 747 e bas 0 747 per task) e bafnc 48ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 747 e bas 0 747 per task) e bafnc 49ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 737 e bas 0 737 per task) e bafnc 50ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 736 e bas 0 736 per task) e bafnc 51ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 749 e bas 0 749 per task) e bafnc 52ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 750 e bas 0 750 per task) e bafnc 53ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 748 e bas 0 748 per task) e bafnc 54ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 747 e bas 0 747 per task) e bafnc 55ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 740 e bas 0 740 per task) e bafnc 56ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 750 e bas 0 750 per task) e bafnc 57ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 745 e bas 0 745 per task) e bafnc 58ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 735 e bas 0 735 per task) e bafnc 59ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 734 e bas 0 734 per task) e bafnc 60ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 747 e bas 0 747 per task) e bafnc 61ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 748 e bas 0 748 per task) e bafnc 62ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 735 e bas 0 735 per task) e bafnc 63ncutoff= 350000 0ffo 0.16x0.16x0.16( 0 725 e bas 0 725 per task) techni latpmeters o : t lefptep= 5.80 ficticious mass= 04 .0 tolerance=.100E-06 (egy Mi) 0.100E-06 (densiti) maximum iteran pe = 1000 ( 10 ingy 100 outy ) = egy Minculation = ======== dled Grassman/Stn lmbfgs iteran pe ======== JOBITERATION RTED Sat Sep 11 16:13:54:22g0 <<< iter rgy Minnnnnn nnDeltaEnnnn nnDeltaRho --------- 10 -001140474571E+>2 0.-0015782E-06 0054849E-05 20 -001140474589E+>2 0.-0069466E-07 0 0066916E-09 *** tolerance ok. iteran pe termtes ed. JOBITERATION END Sat Sep 11 16:13:54:24g0 <<< ============= tsummaryaof results ================= numb oaof electr : low up= 01/4.0 000 0down= 01/4.0 000 (relatspace) al egy Minnnn:1/-001140474589E+>2 (01/-0057024E+>1/ ) al orbis, egy My: .1001346087972E+>10( 0 0033652E+>0/electr ) hartree egy Minnnn:1/0009585697362E+>0 ( 0 0023964E+>0/electr ) exc-corr egy Minnnn:1/-003582057011E+>10( 0 -0089551E+>0/electr ) )] - egy Minnnn:1/-001288 49250E+>2 ( 0 -0064402E+>1/ ) K.S. kinetic egy Min: .1008225479016E+>10( 0 0020564E+>1/electr ) K.S. V_l egy Minnnn:1/-001555855273E+>2 ( 0 -0038896E+>1/electr ) K.S. V_nl egy Minnnn:1/-001006211409E+>0 ( 0.-0025155E->1/electr ) K.S. V_Hart egy Minn: .1001917139472E+>10( 0 0047928E+>0/electr ) K.S. V_xc egy Minnnn:1/-004670285388E+>10( 0 -0011676E+>1/electr ) K.S. V_so egy Minnnn:1/0000000000000E+>0 ( 0 0000000E+>0/electr ) Vir pl Coeffict thrn:1/-002238449548E+>1 illouin zone samnt op: 1 wet to 0.00 16000 k====== 0.0004 2.5004 2.5004 > . 0.000306 0000531 .100217> orbis, egy Mies 004021195E+>0 ( 0100942eV) occ=1.000 004021139E+>0 ( 0100942eV) occ=1.000 007776596E-010(01/20116eV) occ=1.000 -001359755E+>0 ( 0-30700eV) occ=1.000 illouin zone samnt op: 2 wet to 0.00 16000 k====== 0.0002 2.5004 2.5004 > . 0.000000 0000531 .000325>l orbis, egy Mies 003361498E+>0 ( 0 9.147eV) occ=1.000 003262679E+>0 ( 0 8.878eV) occ=1.000 001751925E+>0 ( 0 40 7eV) occ=1.000 -001472739E+>0 ( 0-.. 08eV) occ=1.000 illouin zone samnt op: 3 wet to 0.00 16000 k====== 0.0000 2.5004 2.5004 > . 0.-00307 0000531 .100434>l orbis, egy Mies 002789236E+>0 ( 0 7.590eV) occ=1.000 002781602E+>0 ( 0 7.569eV) occ=1.000 001534962E+>0 ( 0 40177eV) occ=1.000 -008148712E-010(01-20217eV) occ=1.000 illouin zone samnt op: 4 wet to 0.00 16000 k====== 0.-002 2.5004 2.5004 > . 0.-0061401/00531 .100542>l orbis, egy Mies 002880842E+>0 ( 0 7.839eV) occ=1.000 001732551E+>0 ( 0 40715eV) occ=1.000 005450820E-010(01/1.483eV) occ=1.000 003222844E-010(01/00877eV) occ=1.000 illouin zone samnt op: 5 wet to 0.00 16000 k====== 0.-004 2.5004 2.5004 > . 0.-0092101/00531 .100651>l orbis, egy Mies 003568582E+>0 ( 0 9.711eV) occ=1.000 002646312E+>0 ( 0 7.201eV) occ=1.000 004914181E-010(0101.337eV) occ=1.000 -005712378E-010(01-10554eV) occ=1.000 illouin zone samnt op: 6 wet to 0.00 16000 k====== 0.0004 2.5002 2.5004 > . 0.00046 2.5002652.500325>l orbis, egy Mies 003361440E+>0 ( 0 9.147eV) occ=1.000 003262735E+>0 ( 0 8.878eV) occ=1.000 001751915E+>0 ( 0 40 7eV) occ=1.000 -001472719E+>0 ( 0-.. 08eV) occ=1.000 illouin zone samnt op: 7 wet to 0.00 16000 k====== 0.0002 2.5002 2.5004 > . 0.000153 00002652.500434>l orbis, egy Mies 004255403E+>0 ( 0110580eV) occ=1.000 002770146E+>0 ( 0 7.538eV) occ=1.000 002431230E+>0 ( 0 60616eV) occ=1.000 -001867331E+>0 ( 0-5.081eV) occ=1.000 illouin zone samnt op: 8 wet to 0.00 16000 k====== 0.0000 2.5002 2.5004 > . 0.-00154 00002652.500542>l orbis, egy Mies 003353859E+>0 ( 0 9.126eV) occ=1.000 003260277E+>0 ( 0 8.872eV) occ=1.000 001758262E+>0 ( 0 40785eV) occ=1.000 -001470 49E+>0 ( 0-.. 00eV) occ=1.000 illouin zone samnt op: 9 wet to 0.00 16000 k====== 0.-002 2.5002 2.5004 > . 0.-0046 2.5002652.500651>l orbis, egy Mies 002624199E+>0 ( 0 7.141eV) occ=1.000 001909677E+>0 ( 0 50197eV) occ=1.000 001262662E+>0 ( 0 30436eV) occ=1.000 -003588345E-010(01-00976eV) occ=1.000 illouin zone samnt op: 10lib wet to 0.00 16000 k====== 0.-004 2.5002 2.5004 > . 0.-00 70.0002660.000759>l orbis, egy Mies 002624330E+>0 ( 0 7.141eV) occ=1.000 001908840E+>0 ( 0 50194eV) occ=1.000 001267959E+>0 ( 0 30450eV) occ=1.000 -003641811E-010(01-00991eV) occ=1.000 illouin zone samnt op: 11 wet to 0.00 16000 k====== 0.0004 2.5000 2.5004 > . 0.0006132.-00 101/00434>l orbis, egy Mies 002789168E+>0 ( 0 7.590eV) occ=1.000 002781558E+>0 ( 0 7.569eV) occ=1.000 001535038E+>0 ( 0 40177eV) occ=1.000 -008148276E-010(01-20217eV) occ=1.000 illouin zone samnt op: 12 wet to 0.00 16000 k====== 0.0002 2.5000 2.5004 > . 0.0003070.000000 0000542>l orbis, egy Mies 003353815E+>0 ( 0 9.126eV) occ=1.000 003260343E+>0 ( 0 8.872eV) occ=1.000 001758234E+>0 ( 0 40784eV) occ=1.000 -001470 24E+>0 ( 0-.. 00eV) occ=1.000 illouin zone samnt op: 13 wet to 0.00 16000 k====== 0.0000 2.5000 2.5004 > . 0.0000 2.5000 2.500651>l orbis, egy Mies 004014877E+>0 ( 0100925eV) occ=1.000 004013650E+>0 ( 0100922eV) occ=1.000 007823178E-010(01/20129eV) occ=1.000 -001354089E+>0 ( 0-30685eV) occ=1.000 illouin zone samnt op: 14 wet to 0.00 16000 k====== 0.-002 2.5000 2.5004 > . 0.-003070.000000 0000759>l orbis, egy Mies 003562547E+>0 ( 0 9.694eV) occ=1.000 002641899E+>0 ( 0 7.189eV) occ=1.000 004907295E-010(0101.335eV) occ=1.000 -005615885E-010(01-10528eV) occ=1.000 illouin zone samnt op: 15 wet to 0.00 16000 k====== 0.0004 2.5000 2.-004 > . 0.0006142.5000 2.-00868>l orbis, egy Mies 002873583E+>0 ( 0 7.819eV) occ=1.000 001735442E+>0 ( 0 40722eV) occ=1.000 005410587E-010(01/1.472eV) occ=1.000 003292346E-010(01/00896eV) occ=1.000 illouin zone samnt op: 16 wet to 0.00 16000 k====== 0.0004 2.-002 2.5004 > . 0.000 70.-002660.000542>l orbis, egy Mies 002880771E+>0 ( 0 7.839eV) occ=1.000 001732537E+>0 ( 0 40715eV) occ=1.000 005451326E-010(01/1.483eV) occ=1.000 003223320E-010(01/00877eV) occ=1.000 illouin zone samnt op: 17 wet to 0.00 16000 k====== 0.0002 2.-002 2.5004 > . 0.00046 2.-002660.000651>l orbis, egy Mies 002624237E+>0 ( 0 7.141eV) occ=1.000 001909622E+>0 ( 0 50196eV) occ=1.000 001262637E+>0 ( 0 30436eV) occ=1.000 -003587887E-010(01-00976eV) occ=1.000 illouin zone samnt op: 18 wet to 0.00 16000 k====== 0.0000 2.-002 2.5004 > . 0.000153 0-002660.000759>l orbis, egy Mies 003562602E+>0 ( 0 9.694eV) occ=1.000 002641839E+>0 ( 0 7.189eV) occ=1.000 004907056E-010(0101.335eV) occ=1.000 -005615728E-010(01-10528eV) occ=1.000 illouin zone samnt op: 19 wet to 0.00 16000 k====== 0.0002 2.5002 2.-004 > . 0.000153 00002662.-00868>l orbis, egy Mies 003565016E+>0 ( 0 9.701eV) occ=1.000 002640488E+>0 ( 0 7.185eV) occ=1.000 004921545E-010(0101.339eV) occ=1.000 -005643034E-010(01-10536eV) occ=1.000 illouin zone samnt op: 20lib wet to 0.00 16000 k====== 0.0004 2.5002 2.-004 > . 0.00046 2.5002662.-00976>l orbis, egy Mies 002624321E+>0 ( 0 7.141eV) occ=1.000 001908860E+>0 ( 0 50194eV) occ=1.000 001267971E+>0 ( 0 30450eV) occ=1.000 -003641826E-010(01-00991eV) occ=1.000 illouin zone samnt op: 21 wet to 0.00 16000 k====== 0.0004 2.-004 2.5004 > . 0.00092 2.-005320.000651>l orbis, egy Mies 003568520E+>0 ( 0 9.711eV) occ=1.000 002646375E+>0 ( 0 7.201eV) occ=1.000 004914371E-010(0101.337eV) occ=1.000 -005712443E-010(01-10554eV) occ=1.000 illouin zone samnt op: 22 wet to 0.00 16000 k====== 0.0002 2.-004 2.5004 > . 0.0006142.-005320.000759>l orbis, egy Mies 002624292E+>0 ( 0 7.141eV) occ=1.000 001908898E+>0 ( 0 50194eV) occ=1.000 001267966E+>0 ( 0 30450eV) occ=1.000 -003642087E-010(01-00991eV) occ=1.000 illouin zone samnt op: 23 wet to 0.00 16000 k====== 0.0000 2.5004 2.-004 > . 0.-00307 0000531 .-00868>l orbis, egy Mies 002873631E+>0 ( 0 7.820eV) occ=1.000 001735466E+>0 ( 0 40722eV) occ=1.000 005409937E-010(01/1.472eV) occ=1.000 003292107E-010(01/00896eV) occ=1.000 illouin zone samnt op: 24 wet to 0.00 16000 k====== 0.5002 2.5004 2.-004 > . 0.000000 0000531 .-00976>l orbis, egy Mies 002624299E+>0 ( 0 7.141eV) occ=1.000 001908883E+>0 ( 0 50194eV) occ=1.000 001267961E+>0 ( 0 30450eV) occ=1.000 -003642121E-010(01-00991eV) occ=1.000 illouin zone samnt op: 25 wet to 0.00 16000 k====== 0.0004 2.5004 2.-004 > . 0.0003070.000531 .-1.085>l orbis, egy Mies 003568547E+>0 ( 0 9.711eV) occ=1.000 002646348E+>0 ( 0 7.201eV) occ=1.000 004914298E-010(0101.337eV) occ=1.000 -005712429E-010(01-10554eV) occ=1.000 illouin zone samnt op: 26 wet to 0.00 16000 k====== 0.0004 2.5004 2.5002 > . 0.000306 0000531 .-00109>l orbis, egy Mies 003361467E+>0 ( 0 9.147eV) occ=1.000 003262712E+>0 ( 0 8.878eV) occ=1.000 001751917E+>0 ( 0 407 7eV) occ=1.000 -001472727E+>0 ( 0-.. 08eV) occ=1.000 illouin zone samnt op: 27 wet to 0.00 16000 k====== 0.0002 2.5004 2.5002 > . 0.000000 0000531 . 00000> orbis, egy Mies 004255378E+>0 ( 0110580eV) occ=1.000 002770170E+>0 ( 0 7.538eV) occ=1.000 002431238E+>0 ( 0 60616eV) occ=1.000 -001867332E+>0 ( 0-5.081eV) occ=1.000 illouin zone samnt op: 28 wet to 0.00 16000 k====== 0.0000 2.5004 2.5002 > . 0.-00307 0000531 .100108>l orbis, egy Mies 003353855E+>0 ( 0 9.126eV) occ=1.000 003260277E+>0 ( 0 8.872eV) occ=1.000 001758263E+>0 ( 0 40785eV) occ=1.000 -001470 44E+>0 ( 0-.. 00eV) occ=1.000 illouin zone samnt op: 29 wet to 0.00 16000 k====== 0.-002 2.5004 2.5002 > . 0.-0061401/00531 .100217> orbis, egy Mies 002624205E+>0 ( 0 7.141eV) occ=1.000 001909664E+>0 ( 0 50197eV) occ=1.000 001262645E+>0 ( 0 30436eV) occ=1.000 -003588252E-010(01-00976eV) occ=1.000 illouin zone samnt op: 30lib wet to 0.00 16000 k====== 0.-004 2.5004 2.5002 > . 0.-0092101/00531 .100325>l orbis, egy Mies 002624321E+>0 ( 0 7.141eV) occ=1.000 001908849E+>0 ( 0 50194eV) occ=1.000 001267955E+>0 ( 0 30450eV) occ=1.000 -003641935E-010(01-00991eV) occ=1.000 illouin zone samnt op: 31 wet to 0.00 16000 k====== 0.0004 2.5002 2.5002 > . 0.00046 2.5002652.5000 >l orbis, egy Mies 004255435E+>0 ( 0110580eV) occ=1.000 002770117E+>0 ( 0 7.538eV) occ=1.000 002431219E+>0 ( 0 60616eV) occ=1.000 -001867325E+>0 ( 0-5.081eV) occ=1.000 illouin zone samnt op: 32 wet to 0.00 16000 k====== 0.0002 2.5002 2.5002 > . 0.000153 00002652.500108>l orbis, egy Mies 004504566E+>0 ( 012.258eV) occ=1.000 004504522E+>0 ( 012.258eV) occ=1.000 003190961E+>0 ( 0 8.683eV) occ=1.000 -002540329E+>0 ( 0-6.913eV) occ=1.000 illouin zone samnt op: 33 wet to 0.00 16000 k====== 0.0000 2.5002 2.5002 > . 0.-00154 00002652.500217> orbis, egy Mies 003872778E+>0 ( 010.538eV) occ=1.000 003796989E+>0 ( 0100332eV) occ=1.000 003791299E+>0 ( 0100317eV) occ=1.000 -002402628E+>0 ( 0-6.538eV) occ=1.000 illouin zone samnt op: 34 wet to 0.00 16000 k====== 0.-002 2.5002 2.5002 > . 0.-0046 2.5002662.100325>l orbis, egy Mies 003358192E+>0 ( 0 9.138eV) occ=1.000 003263249E+>0 ( 0 8.880eV) occ=1.000 001752717E+>0 ( 0 407 9eV) occ=1.000 -001468820E+>0 ( 0-30997eV) occ=1.000 illouin zone samnt op: 35 wet to 0.00 16000 k====== 0.0004 2.-002 2.-002 > . 0.000 70.-002660.-00434>l orbis, egy Mies 003565053E+>0 ( 0 9.701eV) occ=1.000 002640454E+>0 ( 0 7.185eV) occ=1.000 004921431E-010(0101.339eV) occ=1.000 -005643019E-010(01-10536eV) occ=1.000 illouin zone samnt op: 36 wet to 0.00 16000 k====== 0.0004 2.5000 2.5002 > . 0.0006132.5000 2.500108>l orbis, egy Mies 003353817E+>0 ( 0 9.126eV) occ=1.000 003260343E+>0 ( 0 8.872eV) occ=1.000 001758234E+>0 ( 0 40784eV) occ=1.000 -001470 26E+>0 ( 0-.. 00eV) occ=1.000 illouin zone samnt op: 37 wet to 0.00 16000 k====== 0.0002 2.5000 2.5002 > . 0.0003070.000000 0000217> orbis, egy Mies 003872849E+>0 ( 010.539eV) occ=1.000 003796941E+>0 ( 0100332eV) occ=1.000 003791269E+>0 ( 0100317eV) occ=1.000 -002402616E+>0 ( 0-6.538eV) occ=1.000 illouin zone samnt op: 38 wet to 0.00 16000 k====== 0.0000 2.5000 2.5002 > . 0.0000 2.5000 2.500325>l orbis, egy Mies 004500330E+>0 ( 012.246eV) occ=1.000 004500066E+>0 ( 012.245eV) occ=1.000 003198980E+>0 ( 0 8.705eV) occ=1.000 -002539100E+>0 ( 0-6.909eV) occ=1.000 illouin zone samnt op: 39 wet to 0.00 16000 k====== 0.0002 2.5000 2.-002 > . 0.0003070.000000 0-00434>l orbis, egy Mies 004253952E+>0 ( 0110576eV) occ=1.000 002773605E+>0 ( 0 7.547eV) occ=1.000 002429625E+>0 ( 0 60611eV) occ=1.000 -001864809E+>0 ( 0-5.074eV) occ=1.000 illouin zone samnt op: 40lib wet to 0.00 16000 k====== 0.0004 2.5000 2.-002 > . 0.0006142.5000 2.-00542>l orbis, egy Mies 003562549E+>0 ( 0 9.694eV) occ=1.000 002641901E+>0 ( 0 7.189eV) occ=1.000 004907300E-010(0101.335eV) occ=1.000 -005615922E-010(01-10528eV) occ=1.000 illouin zone samnt op: 41 wet to 0.00 16000 k====== 0.0004 2.-002 2.5002 > . 0.000 70.-002660.000217> orbis, egy Mies 002624228E+>0 ( 0 7.141eV) occ=1.000 001909641E+>0 ( 0 50196eV) occ=1.000 001262656E+>0 ( 0 30436eV) occ=1.000 -003587956E-010(01-00976eV) occ=1.000 illouin zone samnt op: 42 wet to 0.00 16000 k====== 0.0002 2.-002 2.5002 > . 0.00046 2.-002662.100325>l orbis, egy Mies 003358129E+>0 ( 0 9.138eV) occ=1.000 003263307E+>0 ( 0 8.880eV) occ=1.000 001752709E+>0 ( 0.407 9eV) occ=1.000 -001468793E+>0 ( 0-30997eV) occ=1.000 illouin zone samnt op: 43 wet to 0.00 16000 k====== 0.0000 2.5002 2.-002 > . 0.-00153 00002662.-00434>l orbis, egy Mies 004254 5E+>0 ( 0110576eV) occ=1.000 002773564E+>0 ( 0 7.547eV) occ=1.000 002429599E+>0 ( 0 60611eV) occ=1.000 -001864793E+>0 ( 0-5.074eV) occ=1.000 illouin zone samnt op: 44 wet to 0.00 16000 k====== 0.5002 2.5002 2.-002 > . 0.000153 00002662.-00542>l orbis, egy Mies 003358159E+>0 ( 0 9.138eV) occ=1.000 003263284E+>0 ( 0 8.880eV) occ=1.000 001752709E+>0 ( 0.407 9eV) occ=1.000 -001468806E+>0 ( 0-30997eV) occ=1.000 illouin zone samnt op: 45 wet to 0.00 16000 k====== 0.0004 2.5002 2.-002 > . 0.00046 2.5002652.-00651>l orbis, egy Mies 002624212E+>0 ( 0 7.141eV) occ=1.000 001909664E+>0 ( 0 50197eV) occ=1.000 001262668E+>0 ( 0 30436eV) occ=1.000 -003588174E-010(01-00976eV) occ=1.000 illouin zone samnt op: 46 wet to 0.00 16000 k====== 0.0004 2.-004 2.5002 > . 0.00092 2.-005320.000325>l orbis, egy Mies 002624305E+>0 ( 0 7.141eV) occ=1.000 001908885E+>0 ( 0 50194eV) occ=1.000 001267972E+>0 ( 0 30450eV) occ=1.000 -003641916E-010(01-00991eV) occ=1.000 illouin zone samnt op: 47 wet to 0.00 16000 k====== 0.-002 2.5004 2.-002 > . 0.-0061401/00531 .-00434>l orbis, egy Mies 003564984E+>0 ( 0 9.701eV) occ=1.000 002640508E+>0 ( 0 7.185eV) occ=1.000 004921629E-010(0101.339eV) occ=1.000 -005642967E-010(01-10536eV) occ=1.000 illouin zone samnt op: 48 wet to 0.00 16000 k====== 0.0000 2.5004 2.-002 > . 0.-00307 0000531 .-00542>l orbis, egy Mies 003562598E+>0 ( 0 9.694eV) occ=1.000 002641832E+>0 ( 0 7.189eV) occ=1.000 004907066E-010(0101.335eV) occ=1.000 -005615646E-010(01-10528eV) occ=1.000 illouin zone samnt op: 49 wet to 0.00 16000 k====== 0.0002 2.5004 2.-002 > . 0.0000 2.500531 .-00651>l orbis, egy Mies 002624228E+>0 ( 0 7.141eV) occ=1.000 001909632E+>0 ( 0 50196eV) occ=1.000 001262632E+>0 ( 0 30436eV) occ=1.000 -003588011E-010(01-00976eV) occ=1.000 illouin zone samnt op: 50lib wet to 0.00 16000 k====== 0.0004 2.5004 2.-002 > . 0.000307 0000531 .-0076 >l orbis, egy Mies 002880804E+>0 ( 0 7.839eV) occ=1.000 001732542E+>0 ( 0 40715eV) occ=1.000 005451127E-010(01/1.483eV) occ=1.000 003223093E-010(01/00877eV) occ=1.000 illouin zone samnt op: 51 wet to 0.00 16000 k====== 0.0004 2.5004 2.5000 > . 0.000307 0000531 .-00434>l orbis, egy Mies 002789200E+>0 ( 0 7.590eV) occ=1.000 002781572E+>0 ( 0 7.569eV) occ=1.000 001535006E+>0 ( 0 40177eV) occ=1.000 -008148458E-010(01-20217eV) occ=1.000 illouin zone samnt op: 52 wet to 0.00 16000 k====== 0.0002 2.5004 2.5000 > . 0.0000 2.500531 .-00326>l orbis, egy Mies 003353828E+>0 ( 0 9.126eV) occ=1.000 003260315E+>0 ( 0 8.872eV) occ=1.000 001758249E+>0 ( 0.40784eV) occ=1.000 -001470 30E+>0 ( 0-.. 00eV) occ=1.000 illouin zone samnt op: 53 wet to 0.00 16000 k====== 0.0000 2.5004 2.5000 > . 0.-00307 0000531 .-00217> orbis, egy Mies 004014890E+>0 ( 0100925eV) occ=1.000 004013621E+>0 ( 0100922eV) occ=1.000 007823235E-010(01/20129eV) occ=1.000 -001354082E+>0 ( 0-30685eV) occ=1.000 illouin zone samnt op: 54 wet to 0.00 16000 k====== 0.-002 2.5004 2.5000 > . 0.-0061401/00531 .-00109>l orbis, egy Mies 003562565E+>0 ( 0 9.694eV) occ=1.000 002641868E+>0 ( 0 7.189eV) occ=1.000 004907198E-010(0101.335eV) occ=1.000 -005615724E-010(01-10528eV) occ=1.000 illouin zone samnt op: 55 wet to 0.00 16000 k====== 0.0004 2.-004 2.5000 > . 0.000921 .-00531 .1000 >l orbis, egy Mies 002873600E+>0 ( 0 7.820eV) occ=1.000 001735454E+>0 ( 0 40722eV) occ=1.000 005410301E-010(01/1.472eV) occ=1.000 003292274E-010(01/00896eV) occ=1.000 illouin zone samnt op: 56 wet to 0.00 16000 k====== 0.0004 2.5002 2.5000 > . 0.00046 2.5002652.-00326>l orbis, egy Mies 003353833E+>0 ( 0 9.126eV) occ=1.000 003260314E+>0 ( 0 8.872eV) occ=1.000 001758249E+>0 ( 0.40784eV) occ=1.000 -001470 37E+>0 ( 0-.. 00eV) occ=1.000 illouin zone samnt op: 57 wet to 0.00 16000 k====== 0.0002 2.5002 2.5000 > . 0.000153 00002652.-00217> orbis, egy Mies 003872819E+>0 ( 010.539eV) occ=1.000 003796964E+>0 ( 0100332eV) occ=1.000 003791279E+>0 ( 0100317eV) occ=1.000 -002402621E+>0 ( 0-6.538eV) occ=1.000 illouin zone samnt op: 58 wet to 0.00 16000 k====== 0.0000 2.5002 2.5000 > . 0.-00153 00002662.-00109>l orbis, egy Mies 004500308E+>0 ( 012.246eV) occ=1.000 004500078E+>0 ( 012.245eV) occ=1.000 003198990E+>0 ( 0 8.705eV) occ=1.000 -002539099E+>0 ( 0-6.909eV) occ=1.000 illouin zone samnt op: 59 wet to 0.00 16000 k====== 0.0002 2.-002 2.5000 > . 0.00046 2.-002662.1000 >l orbis, egy Mies 004253973E+>0 ( 0110576eV) occ=1.000 002773589E+>0 ( 0 7.547eV) occ=1.000 002429614E+>0 ( 0 60611eV) occ=1.000 -001864801E+>0 ( 0-5.074eV) occ=1.000 illouin zone samnt op: 60lib wet to 0.00 16000 k====== 0.0004 2.-002 2.5000 > . 0.000 70.-002660.-00109>l orbis, egy Mies 003562570E+>0 ( 0 9.694eV) occ=1.000 002641877E+>0 ( 0 7.189eV) occ=1.000 004907193E-010(0101.335eV) occ=1.000 -005615843E-010(01-10528eV) occ=1.000 illouin zone samnt op: 61 wet to 0.00 16000 k====== 0.0004 2.5000 2.5000 > . 0.0006142.5000 2.-00217> orbis, egy Mies 004014850E+>0 ( 0100925eV) occ=1.000 004013683E+>0 ( 0100922eV) occ=1.000 007823161E-010(01/20129eV) occ=1.000 -001354092E+>0 ( 0-30685eV) occ=1.000 illouin zone samnt op: 62 wet to 0.00 16000 k====== 0.0002 2.5000 2.5000 > . 0.000307 00000 2.-00109>l orbis, egy Mies 004500353E+>0 ( 012.246eV) occ=1.000 004500047E+>0 ( 012.245eV) occ=1.000 003198977E+>0 ( 0 8.705eV) occ=1.000 -002539101E+>0 ( 0-6.909eV) occ=1.000 illouin zone samnt op: 63 wet to 0.00 08000 k====== 0.0000 2.5000 2.5000 > . 0.0000 2.5000 2.5000 >l orbis, egy Mies 004992279E+>0 ( 013.585eV) occ=1.000 004992246E+>0 ( 013.585eV) occ=1.000 004992094E+>0 ( 013.584eV) occ=1.000 -002951447E+>0 ( 0-8.031eV) occ=1.000 iTl BAND egy Minnn:1/-001140474589E+>2 === Sow Contamtes pe === = 000 E+>00 000 E+>00 Writing Crys lographic Informs pe File:./perm5/diamondfcc555.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm5/diamondfcc.movecs == Timing == cput lefw seconds prologue n: .100179529E+>1 maw loop n: .100130136E+>1 epilogue n: .100356861E+>0 al n: .100345352E+>1 cput le/ptep: .100464772E-010000000(00000028 evaltion s,00000012 linesearches) T lefpp thrdoing al nnnnptep FFTs : .100795208E-010 00284 3E-02 dot products : .100354432E+>0 00126583E->1 geodesic : .1002 065E+>0 100714517E-02 ffm_dgemm : .100 E+>0.100 E+>0 fmf_dgemm : .100 E+>0.100 E+>0 m_diag ize : .100 E+>0.100 E+>0 - m_tredq : .100 E+>0.100 E+>0 - m_getdiags : .100 E+>0.100 E+>0 - m_tqliq : .100 E+>0.100 E+>0 - m_et srt : .100 E+>0.100 E+>0 exchange correion : .100972161E-010100347200E-02 lo latpseudopot thials : .100116825E-03.100417233E-05 non-lo latpseudopot thials : .100742848E-010 002653 3E-02 hartree pot thials : .100243497E-021/00869632E-04 )] - operact : .100302410E-021/00108004E-03 structure factors : .100414991E-021/00148211E-03 phase factors : .100 E+>0.100 E+>0 masking and packing : .100781876E-010 00279241E-02 queue fft : .10061296 E+>0.100218914E->1 queue fft (ser pl) : .100354453E+>0 00126590E->1 queue fft (message passing): .100229667E+>0 /00820239E-02 HFX pot thial : .100 E+>0.100 E+>0 qmmm LJ : .100 E+>0.100 E+>0 qmmm residual Q : .100 E+>0.100 E+>0 JOBJOB COMPLET Sat Sep 11 16:13:54:24g0 <<< Line search: ptep= 1.00 grad=-5.3D-05 hess= 9.4D-05 egy Mi= 01/-110404746 mode=bracket new ptep= 0028 predicted egy Mi= 01/-110404794 Step 1 Geometry "geometry" -> "geometry" Output coordtes esfw angstroms (s lae by101.889725989 al convert al a.u.) No Tag Charge X Y Z 1 C 60 000 000 000 2 C 60 0072381783 102536926 0051181881 Lattice Pmeters o lattice vectors w angstroms (s lae by101.889725989 al convert al a.u.) a1 0.020171 102542.5000 2>l a2 0.0000 2.52.507 00000 2>l a3 0.000 24 102542.52.0472>l a= 52.507 b= 52.507 c= 52.507l alpha= 590979 beta= 590979 gamma= 590979l omega= 1101 recipro latlattice vectors w a.u. b1 0.0105320.-007662.1000 2>l b2 0.0000 2.5103262.1000 2>l b3 0.-005420.-005420.5106252>l l Atomic Mass C 12. ********************************************************** * * * NWPW BAND Culation * * * * [(dled Grassman/St/Stiefel manifold implem thon )] * * * * [ NorthWest Chemistry implem thon ] * * * * vers #101 2.501/31/03 * * * * Atpseudopot thial plane-e ba band structure program * * withillouin zone samsampling for optimizing crys s,0* * slabs,0and polymers.nnDevelopGraby1Eric J. Bylaska * * , Edoardo Apra,0and Patrick Nichols * * * ********************************************************** JOBJOB RTED Sat Sep 11 16:13:54:24g0 <<< ================ w put data ======================== llouiioun Z samVectors do not match! pseudopot thial is not correctly forms ted: C.cpp pseudopot thial is not correctly forms ted barablouiioun e sa: C.cpp Gegy s ed forms ted_filename: ./perm5/C.cpp 1Error reading psi - baraunitcell - Ignored if the fouinwing pmeters o is set - set nwpw:psi_nolattice .true. 1Error reading psi - baraunitcell - Ignored if the fouinwing pmeters o is set - set nwpw:psi_nolattice .true. 1Error reading psi - baraunitcell - Ignored if the fouinwing pmeters o is set - set nwpw:psi_nolattice .true. w put psi filename:./perm5/diamondfcc.movecs Fixed i posin s: 100002 numb oaof pro essors used: 4 pro essor grid : 10x 10x 4 pmetllel mapping : hilb ot opn s:l boundaryacondin s periodic (vers 3) electr low = restricted exchange-correion = PBE96 (White0and Bird) pmeters oizon elem ths w volved in the clupter:l 1: C core charge:/4.0 lmax=2 comm thrn : Pmeters oized (J.Phys.Chem., vol 100, pmge 6966) Hamma psp pseudpot thial type : .10 highest angtior comp sant : .12 lo latpot thial used : .12 numb oaof non-lo latprojecn s: 4 cutoff 008 2.50085 2.50085 al charge:/.1000 atomic comp sin :l C : .2 numb oaof electr : low up= 01/4.0 low down= 01/4.0 (fouri oaspace) numb oaof orbis, s: low up= 01/01/4 low down= 01/01/4 (fouri oaspace) supercell:l lattice: a1 0.0401 20.52.369/.1000 12>l a2 0.0000 10.040738/.1000 12>l a3 0.0103680.52.37 2.5308682>l recipro la: b1 0.0105320.0000 2.-005420>l b2 0.-007662.1103262.-005420>l b3 0.0000 2.5000 2.5106252>ll lattice: a=0.040738/.1 b= 40738/.1 c= 40738l alpha= 590979 beta= 590979 gamma= 590979l volume : 75.2 ewald summan : cut radius= 01/3.0 and 8l madelung= 1.79174717ll blouin zone sa:l numb oaof e samnt ops: 63 wet to 0..00 16 ks= 0.0004 2.5004 2.5004 2>, k 0.000306 0000530 0000217> wet to 0..00 16 ks= 0.0002 2.5004 2.5004 2>, k 0.0000 2.500530 0000325>l wet to 0..00 16 ks= 0.0000 2.5004 2.5004 2>, k 0.-00306 0000531 .100433>l wet to 0..00 16 ks= 0.-002 2.5004 2.5004 2>, k 0.-006132.500531 .100542>l wet to 0..00 16 ks= 0.-004 2.5004 2.5004 2>, k 0.-009192.500531 .100650>l wet to 0..00 16 ks= 0.0004 2.5002 2.5004 2>, k 0.0004592.5002652.500325>l wet to 0..00 16 ks= 0.0002 2.5002 2.5004 2>, k 0.000153 00002652.500433>l wet to 0..00 16 ks= 0.0000 2.5002 2.5004 2>, k 0.-00153 00002652.500542>l wet to 0..00 16 ks= 0.-002 2.5002 2.5004 2>, k 0.-0046 2.5002652.500650>l wet to 0..00 16 ks= 0.-004 2.5002 2.5004 2>, k 0.-007662.1002652.500758>l wet to 0..00 16 ks= 0.0004 2.5000 2.5004 2>, k 0.0006132.5000 2.500433>l wet to 0..00 16 ks= 0.0002 2.5000 2.5004 2>, k 0.000306 00000 2.500542>l wet to 0..00 16 ks= 0.0000 2.5000 2.5004 2>, k 0.0000 2.5000 2.500650>l wet to 0..00 16 ks= 0.-002 2.5000 2.5004 2>, k 0.-00306 00000 2.500758>l wet to 0..00 16 ks= 0.0004 2.5000 2.-004 2>, k 0.0006132.5000 2.-00867> wet to 0..00 16 ks= 0.0004 2.-002 2.5004 2>, k 0.0007660.-002652.500542>l wet to 0..00 16 ks= 0.0002 2.-002 2.5004 2>, k 0.00046 2.-002652.500650>l wet to 0..00 16 ks= 0.5000 2.-002 2.5004 2>, k 0.000153 0-002652.500758>l wet to 0..00 16 ks= 0.0002 2.5002 2.-004 2>, k 0.000153 00002652.-00867> wet to 0..00 16 ks= 0.0004 2.5002 2.-004 2>, k 0.00046 2.5002652.-00975>l wet to 0..00 16 ks= 0.0004 2.-004 2.5004 2>, k 0.0009192.-00531 .100650>l wet to 0..00 16 ks= 0.0002 2.-004 2.5004 2>, k 0.0006132.-00531 .100758>l wet to 0..00 16 ks= 0.0000 2.5004 2.-004 2>, k 0.-00306 0000531 .-00867> wet to 0..00 16 ks= 0.0002 2.5004 2.-004 2>, k 0.0000 2.5005312.-00975>l wet to 0..00 16 ks= 0.0004 2.5004 2.-004 2>, k 0.000306 0000531 .-1.083>l wet to 0..00 16 ks= 0.0004 2.5004 2.5002 2>, k 0.000306 0000530 0-00108>l wet to 0..00 16 ks= 0.0002 2.5004 2.5002 2>, k 0.0000 2.5005312. 000 >l wet to 0..00 16 ks= 0.0000 2.5004 2.5002 2>, k 0.-00306 0000531 .100108>l wet to 0..00 16 ks= 0.-002 2.5004 2.5002 2>, k 0.-006132.500531 .100217> wet to 0..00 16 ks= 0.-004 2.5004 2.5002 2>, k 0.-009192.500531 .100325>l wet to 0..00 16 ks= 0.0004 2.5002 2.5002 2>, k 0.0004592.5002652.5000 >l wet to 0..00 16 ks= 0.0002 2.5002 2.5002 2>, k 0.000153 00002652.500108>l wet to 0..00 16 ks= 0.0000 2.5002 2.5002 2>, k 0.-00153 00002652.500217> wet to 0..00 16 ks= 0.-002 2.5002 2.5002 2>, k 0.-0046 2.5002652.500325>l wet to 0..00 16 ks= 0.0004 2.-002 2.-002 2>, k 0.0007660.-002652.-00433>l wet to 0..00 16 ks= 0.0004 2.5000 2.5002 2>, k 0.0006132.5000 2.500108>l wet to 0..00 16 ks= 0.0002 2.5000 2.5002 2>, k 0.000306 00000 2.500217> wet to 0..00 16 ks= 0.0000 2.5000 2.5002 2>, k 0.0000 2.5000 2.500325>l wet to 0..00 16 ks= 0.0002 2.5000 2.-002 2>, k 0.000306 00000 2.-00433>l wet to 0..00 16 ks= 0.0004 2.5000 2.-002 2>, k 0.0006132.5000 2.-00542>l wet to 0..00 16 ks= 0.0004 2.-002 2.5002 2>, k 0.0007660.-002652.500217> wet to 0..00 16 ks= 0.0002 2.-002 2.5002 2>, k 0.00046 2.-002652.500325>l wet to 0..00 16 ks= 0.0000 2.5002 2.-002 2>, k 0.-00153 00002652.-00433>l wet to 0..00 16 ks= 0.0002 2.5002 2.-002 2>, k 0.000153 00002652.-00542>l wet to 0..00 16 ks= 0.0004 2.5002 2.-002 2>, k 0.00046 2.5002652.-00650>l wet to 0..00 16 ks= 0.0004 2.-004 2.5002 2>, k 0.0009192.-00531 .100325>l wet to 0..00 16 ks= 0.-002 2.5004 2.-002 2>, k 0.-006132.500531 .-00433>l wet to 0..00 16 ks= 0.0000 2.5004 2.-002 2>, k 0.-00306 0000531 .-00542>l wet to 0..00 16 ks= 0.0002 2.5004 2.-002 2>, k 0.0000 2.5005312.-00650>l wet to 0..00 16 ks= 0.0004 2.5004 2.-002 2>, k 0.000306 0000531 .-00758>l wet to 0..00 16 ks= 0.0004 2.5004 2.5000 2>, k 0.000306 0000531 .-00433>l wet to 0..00 16 ks= 0.0002 2.5004 2.5000 2>, k 0.0000 2.5005312.-00325>l wet to 0..00 16 ks= 0.0000 2.5004 2.5000 2>, k 0.-00306 0000531 .-00217> wet to 0..00 16 ks= 0.-002 2.5004 2.5000 2>, k 0.-006132.500531 .-00108>l wet to 0..00 16 ks= 0.0004 2.-004 2.5000 2>, k 0.0009192.-00531 .1000 >l wet to 0..00 16 ks= 0.0004 2.5002 2.5000 2>, k 0.00046 2.5002652.-00325>l wet to 0..00 16 ks= 0.0002 2.5002 2.5000 2>, k 0.000153 00002652.-00217> wet to 0..00 16 ks= 0.0000 2.5002 2.5000 2>, k 0.-00153 00002652.-00108>l wet to 0..00 16 ks= 0.0002 2.-002 2.5000 2>, k 0.00046 2.-002652.5000 >l wet to 0..00 16 ks= 0.0004 2.-002 2.5000 2>, k 0.0007660.-002652.-00108>l wet to 0..00 16 ks= 0.0004 2.0000 2.5000 2>, k 0.0006132.5000 2.-00217> wet to 0..00 16 ks= 0.0002 2.5000 2.5000 2>, k 0.000306 00000 2.-00108>l wet to 0..00 08 ks= 0.0000 2.5000 2.5000 2>, k 0.0000 2.5000 2.5000 >ll compuhon al grids:l density cutoff= 7000 2.ffo 0.16x0.16x0.16(000001875 e bas000001875 per task) e bafnc 1 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 754 e bas00000 754 per task) e bafnc 2 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 750 e bas00000 750 per task) e bafnc 3 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 749 e bas00000 749 per task) e bafnc 4 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 744 e bas00000 744 per task) e bafnc 5 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 747 e bas00000 747 per task) e bafnc 6 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 750 e bas00000 750 per task) e bafnc 7 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 746 e bas00000 746 per task) e bafnc 8 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 750 e bas00000 750 per task) e bafnc 9 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 737 e bas00000 737 per task) e bafnc 10 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 737 e bas00000 737 per task) e bafnc 11 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 749 e bas00000 749 per task) e bafnc 12 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 750 e bas00000 750 per task) e bafnc 13 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 754 e bas00000 754 per task) e bafnc 14 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 747 e bas00000 747 per task) e bafnc 15 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 744 e bas00000 744 per task) e bafnc 16 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 744 e bas00000 744 per task) e bafnc 17 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 737 e bas00000 737 per task) e bafnc 18 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 747 e bas00000 747 per task) e bafnc 19 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 747 e bas00000 747 per task) e bafnc 20 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 737 e bas00000 737 per task) e bafnc 21 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 747 e bas00000 747 per task) e bafnc 22 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 737 e bas00000 737 per task) e bafnc 23 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 744 e bas00000 744 per task) e bafnc 24 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 737 e bas00000 737 per task) e bafnc 25 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 747 e bas00000 747 per task) e bafnc 26 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 750 e bas00000 750 per task) e bafnc 27 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 746 e bas00000 746 per task) e bafnc 28 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 750 e bas00000 750 per task) e bafnc 29 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 737 e bas00000 737 per task) e bafnc 30 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 737 e bas00000 737 per task) e bafnc 31 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 746 e bas00000 746 per task) e bafnc 32 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 751 e bas00000 751 per task) e bafnc 33 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 745 e bas00000 745 per task) e bafnc 34 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 750 e bas00000 750 per task) e bafnc 35 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 747 e bas00000 747 per task) e bafnc 36 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 750 e bas00000 750 per task) e bafnc 37 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 745 e bas00000 745 per task) e bafnc 38 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 751 e bas00000 751 per task) e bafnc 39 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 746 e bas00000 746 per task) e bafnc 40 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 747 e bas00000 747 per task) e bafnc 41 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 737 e bas00000 737 per task) e bafnc 42 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 750 e bas00000 750 per task) e bafnc 43 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 746 e bas00000 746 per task) e bafnc 44 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 750 e bas00000 750 per task) e bafnc 45 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 737 e bas00000 737 per task) e bafnc 46 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 737 e bas00000 737 per task) e bafnc 47 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 747 e bas00000 747 per task) e bafnc 48 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 747 e bas00000 747 per task) e bafnc 49 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 737 e bas00000 737 per task) e bafnc 50 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 744 e bas00000 744 per task) e bafnc 51 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 749 e bas00000 749 per task) e bafnc 52 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 750 e bas00000 750 per task) e bafnc 53 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 754 e bas00000 754 per task) e bafnc 54 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 747 e bas00000 747 per task) e bafnc 55 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 744 e bas00000 744 per task) e bafnc 56 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 750 e bas00000 750 per task) e bafnc 57 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 745 e bas00000 745 per task) e bafnc 58 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 751 e bas00000 751 per task) e bafnc 59 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 746 e bas00000 746 per task) e bafnc 60 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 747 e bas00000 747 per task) e bafnc 61 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 754 e bas00000 754 per task) e bafnc 62 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 751 e bas00000 751 per task) e bafnc 63 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 725 e bas00000 725 per task) techni latpmeters o :l t lefptep= 5.80 ficticious mass= 0400000.0 tolerance=.100E-06 (egy Mi) 0.100E-06 (density) maximum iperan s = 10 2(01010 ingy 10 outy ) = egy Minculation = ======== dled Grassman/Stn lmbfgs iperan ======== JOBITERATION RTED Sat Sep 11 16:13:54:26g0 <<< iper Egy MinnnnnnnnnDeltaEnnnnnnnDeltaRho 1 2.5-00114048 065E+>22.5-0082292E-07 0000028621E-05 2 2.5-00114048 070E+>22.5-0047550E-07 0000013333E-09l *** tolerance ok. iperan permtes ed. JOBITERATION END Sat Sep 11 16:13:54:27g0 <<< ============= summaryaof results ================= numb oaof electr : low up= 01/4.0 0 2.down= 01/4.0 0 2(relatspace) al egy Minnnn:1/-00114048 070E+>22(2.5-0057024E+>1/ ) al orbis, egy My: .1001334405219E+>10(01/0003336 E+>0/electr ) hartree egy Minnnn:1/0009602670690E+>0 ( 0 00024007E+>0/electr ) exc-corr egy Minnnn:1/-003579338298E+>12(2.5-0089483E+>0/electr ) )] - egy Minnnn:1/-001286628165E+>22(2.5-0064331E+>1/ ) K.S. kinetic egy Min:1/0008214841140E+>10(01/00020537E+>1/electr ) K.S. V_l egy Minnnn:1/-001559506216E+>22(2.5-0038988E+>1/electr ) K.S. V_nl egy Minnnn:1/-009925117775E-010(01/-0024813E->1/electr ) K.S. V_Hart egy Minn: .1001920534138E+>10(01/00048013E+>0/electr ) K.S. V_xc egy Minnnn:1/-004666681106E+>10(01/-0011667E+>1/electr ) K.S. V_so egy Minnnn:1/0000000000000E+>0 ( 0 00000000E+>0/electr ) Vir pl Coefficiant :1/-002244773818E+>1 illouin zone samnt op: 1 wet to 0.00 16000 k====== 0.0004 2.5004 2.5004 > . 0.000306 0000530 0000217> orbis, egy Mies 003998221E+>0 ( 0100880eV) occ=1.000 003998169E+>0 ( 0100880eV) occ=1.000 007681455E-010(01/20090eV) occ=1.000 -001366603E+>0 ( 0-30719eV) occ=1.000 illouin zone samnt op: 2 wet to 0.00 16000 k====== 0.0002 2.5004 2.5004 > . 0.0000 2.50053 2.500325>l orbis, egy Mies 003341651E+>0 ( 0 90093eV) occ=1.000 003244013E+>0 ( 0 8.827eV) occ=1.000 001739418E+>0 ( 0 40733eV) occ=1.000 -001480316E+>0 ( 0-.. 28eV) occ=1.000 illouin zone samnt op: 3 wet to 0.00 16000 k====== 0.0000 2.5004 2.5004 > . 0.-00306 0000531 .100433>l orbis, egy Mies 002771676E+>0 ( 0 7.542eV) occ=1.000 002769330E+>0 ( 0 7.536eV) occ=1.000 001518420E+>0 ( 0040132eV) occ=1.000 -008255575E-010(01-2.246eV) occ=1.000 illouin zone samnt op: 4 wet to 0.00 16000 k====== 0.-002 2.5004 2.5004 > . 0.-006132.500531 .100542>l orbis, egy Mies 002862662E+>0 ( 0 7.790eV) occ=1.000 001722365E+>0 ( 0 4.687eV) occ=1.000 005297463E-010(0101.442eV) occ=1.000 003099164E-010(01/00843eV) occ=1.000 illouin zone samnt op: 5 wet to 0.00 16000 k====== 0.-004 2.5004 2.5004 > . 0.-009192.500531 .100650>l orbis, egy Mies 003548517E+>0 ( 0 9.656eV) occ=1.000 002627688E+>0 ( 0 7.150eV) occ=1.000 0004806849E-010(0101.308eV) occ=1.000 -005792347E-010(01-10576eV) occ=1.000 illouin zone samnt op: 6 wet to 0.00 16000 k====== 0.0004 2.5002 2.5004 > . 0.0004592.5002652.500325>l orbis, egy Mies 003341619E+>0 ( 0 90093eV) occ=1.000 003244051E+>0 ( 0 8.828eV) occ=1.000 001739407E+>0 ( 0 40733eV) occ=1.000 -001480302E+>0 ( 0-.. 28eV) occ=1.000 illouin zone samnt op: 7 wet to 0.00 16000 k====== 0.0002 2.5002 2.5004 > . 0.000153 00002652.500433>l orbis, egy Mies 004234383E+>0 ( 0110522eV) occ=1.000 002755544E+>0 ( 0 7.498eV) occ=1.000 002413568E+>0 ( 0 60568eV) occ=1.000 -001874673E+>0 ( 0-5.101eV) occ=1.000 illouin zone samnt op: 8 wet to 0.00 16000 k====== 0.0000 2.5002 2.5004 > . 0.-00153 00002652.500542>l orbis, egy Mies 003339298E+>0 ( 0 9.087eV) occ=1.000 003243287E+>0 ( 0 8.826eV) occ=1.000 001741359E+>0 ( 0.40739eV) occ=1.000 -001479501E+>0 ( 0-.. 26eV) occ=1.000 illouin zone samnt op: 9 wet to 0.00 16000 k====== 0.-002 2.5002 2.5004 > . 0.-0046 2.5002652.500650>l orbis, egy Mies 002610139E+>0 ( 0 7.103eV) occ=1.000 001896961E+>0 ( 0 50162eV) occ=1.000 001248417E+>0 ( 0 30397eV) occ=1.000 -003729943E-010(01-10015eV) occ=1.000 illouin zone samnt op: 10lib wet to 0.00 16000 k====== 0.-004 2.5002 2.5004 > . 0.-007662.1002652.500758>l orbis, egy Mies 002610226E+>0 ( 0 7.103eV) occ=1.000 001896686E+>0 ( 0 50161eV) occ=1.000 001249990E+>0 ( 0 30401eV) occ=1.000 -003745974E-010(01-10019eV) occ=1.000 illouin zone samnt op: 11 wet to 0.00 16000 k====== 0.0004 2.5000 2.5004 > . 0.0006132.5000 2.500433>l orbis, egy Mies 002771640E+>0 ( 0 7.542eV) occ=1.000 002769295E+>0 ( 0 7.536eV) occ=1.000 001518468E+>0 ( 0040132eV) occ=1.000 -008255301E-010(01-2.246eV) occ=1.000 illouin zone samnt op: 12 wet to 0.00 16000 k====== 0.0002 2.5000 2.5004 > . 0.000306 00000 2.500542>l orbis, egy Mies 003339267E+>0 ( 0 9.087eV) occ=1.000 003243325E+>0 ( 0 8.826eV) occ=1.000 001741347E+>0 ( 0 40738eV) occ=1.000 -001479487E+>0 ( 0-.. 26eV) occ=1.000 illouin zone samnt op: 13 wet to 0.00 16000 k====== 0.0000 2.5000 2.5004 > . 0.0000 2.5000 2.500650>l orbis, egy Mies 003996351E+>0 ( 0100875eV) occ=1.000 003995919E+>0 ( 010.874eV) occ=1.000 007695901E-010(01/20094eV) occ=1.000 -001364882E+>0 ( 0-30714eV) occ=1.000 illouin zone samnt op: 14 wet to 0.00 16000 k====== 0.-002 2.5000 2.5004 > . 0.-00306 00000 2.500758>l orbis, egy Mies 003546626E+>0 ( 0 9.651eV) occ=1.000 002626369E+>0 ( 0 7.147eV) occ=1.000 004805163E-010(0101.308eV) occ=1.000 -005763280E-010(01-10568eV) occ=1.000 illouin zone samnt op: 15 wet to 0.00 16000 k====== 0.0004 2.5000 2.-004 > . 0.0006132.5000 2.-00867> orbis, egy Mies 002860489E+>0 ( 0 7.784eV) occ=1.000 001723281E+>0 ( 0 40689eV) occ=1.000 005285747E-010(01/1.438eV) occ=1.000 00312 90E-010(01/00849eV) occ=1.000 illouin zone samnt op: 16 wet to 0.00 16000 k====== 0.0004 2.-002 2.5004 > . 0.0007660.-002652.500542>l orbis, egy Mies 002862624E+>0 ( 0 7.790eV) occ=1.000 001722354E+>0 ( 0 40687eV) occ=1.000 005297821E-010(0101.442eV) occ=1.000 003099395E-010(01/00843eV) occ=1.000 illouin zone samnt op: 17 wet to 0.00 16000 k====== 0.0002 2.-002 2.5004 > . 0.00046 2.-002652.500650>l orbis, egy Mies 002610163E+>0 ( 0 7.103eV) occ=1.000 001896926E+>0 ( 0 50162eV) occ=1.000 001248407E+>0 ( 0 30397eV) occ=1.000 -003729708E-010(01-10015eV) occ=1.000 illouin zone samnt op: 18 wet to 0.00 16000 k====== 0.0000 2.-002 2.5004 > . 0.000153 0-002652.500758>l orbis, egy Mies 003546663E+>0 ( 0 9.651eV) occ=1.000 002626331E+>0 ( 0 7.147eV) occ=1.000 004805027E-010(01/1.308eV) occ=1.000 -005763208E-010(01-10568eV) occ=1.000 illouin zone samnt op: 19 wet to 0.00 16000 k====== 0.0002 2.5002 2.-004 > . 0.000153 00002652.-00867> orbis, egy Mies 003547395E+>0 ( 0 9.653eV) occ=1.000 002625933E+>0 ( 0 7.146eV) occ=1.000 004809507E-010(01/1.309eV) occ=1.000 -005771456E-010(01-10571eV) occ=1.000 illouin zone samnt op: 20lib wet to 0.00 16000 k====== 0.0004 2.5002 2.-004 > . 0.00046 2.5002652.-00975>l orbis, egy Mies 002610211E+>0 ( 0 7.103eV) occ=1.000 001896717E+>0 ( 0 50161eV) occ=1.000 001250003E+>0 ( 0 30401eV) occ=1.000 -003745930E-010(01-10019eV) occ=1.000 illouin zone samnt op: 21 wet to 0.00 16000 k====== 0.0004 2.-004 2.5004 > . 0.0009192.-00531 .100650>l orbis, egy Mies 003548480E+>0 ( 0 9.656eV) occ=1.000 002627727E+>0 ( 0 7.150eV) occ=1.000 0004806982E-010(0101.308eV) occ=1.000 -005792414E-010(01-10576eV) occ=1.000 illouin zone samnt op: 22 wet to 0.00 16000 k====== 0.0002 2.-004 2.5004 > . 0.0006132.-00531 .100758>l orbis, egy Mies 002610202E+>0 ( 0 7.103eV) occ=1.000 001896721E+>0 ( 0 50161eV) occ=1.000 001249999E+>0 ( 0 30401eV) occ=1.000 -003746198E-010(01-10019eV) occ=1.000 illouin zone samnt op: 23 wet to 0.00 16000 k====== 0.0000 2.5004 2.-004 > . 0.-00306 0000531 .-00867> orbis, egy Mies 002860526E+>0 ( 0 7.784eV) occ=1.000 001723293E+>0 ( 0 40689eV) occ=1.000 005285381E-010(01/1.438eV) occ=1.000 003119872E-010(01/00849eV) occ=1.000 illouin zone samnt op: 24 wet to 0.00 16000 k====== 0.5002 2.5004 2.-004 > . 0.0000 2.5005312.-00975>l orbis, egy Mies 002610197E+>0 ( 0 7.103eV) occ=1.000 001896731E+>0 ( 0 50161eV) occ=1.000 001249996E+>0 ( 0 30401eV) occ=1.000 -003746115E-010(01-10019eV) occ=1.000 illouin zone samnt op: 25 wet to 0.00 16000 k====== 0.0004 2.5004 2.-004 > . 0.000306 0000531 .-1.083>l orbis, egy Mies 003548460E+>0 ( 0 9.656eV) occ=1.000 002627745E+>0 ( 0 7.151eV) occ=1.000 004807012E-010(0101.308eV) occ=1.000 -005792392E-010(01-10576eV) occ=1.000 illouin zone samnt op: 26 wet to 0.00 16000 k====== 0.0004 2.5004 2.5002 > . 0.000306 0000530 0-00108>l orbis, egy Mies 003341597E+>0 ( 0 9.093eV) occ=1.000 003244061E+>0 ( 0 8.828eV) occ=1.000 001739412E+>0 ( 0 40733eV) occ=1.000 -001480298E+>0 ( 0-.. 28eV) occ=1.000 illouin zone samnt op: 27 wet to 0.00 16000 k====== 0.0002 2.5004 2.5002 > . 0.0000 2.5005312. 000 >ll orbis, egy Mies 004234400E+>0 ( 0110522eV) occ=1.000 002755525E+>0 ( 0 7.498eV) occ=1.000 002413565E+>0 ( 0 60568eV) occ=1.000 -001874675E+>0 ( 0-5.101eV) occ=1.000 illouin zone samnt op: 28 wet to 0.00 16000 k====== 0.0000 2.5004 2.5002 > . 0.-00306 0000531 .100108>l orbis, egy Mies 003339304E+>0 ( 0 9.087eV) occ=1.000 003243285E+>0 ( 0 8.825eV) occ=1.000 001741358E+>0 ( 0 40739eV) occ=1.000 -001479508E+>0 ( 0-.. 26eV) occ=1.000 illouin zone samnt op: 29 wet to 0.00 16000 k====== 0.-002 2.5004 2.5002 > . 0.-006132.500531 .100217> orbis, egy Mies 002610135E+>0 ( 0 7.103eV) occ=1.000 001896968E+>0 ( 0050162eV) occ=1.000 001248434E+>0 ( 0 30397eV) occ=1.000 -003730063E-010(01-10015eV) occ=1.000 illouin zone samnt op: 30lib wet to 0.00 16000 k====== 0.-004 2.5004 2.5002 > . 0.-009192.500531 .100325>l orbis, egy Mies 002610231E+>0 ( 0 7.103eV) occ=1.000 001896680E+>0 ( 0 50161eV) occ=1.000 001249993E+>0 ( 0 30401eV) occ=1.000 -003745896E-010(01-10019eV) occ=1.000 illouin zone samnt op: 31 wet to 0.00 16000 k====== 0.0004 2.5002 2.5002 > . 0.0004592.5002652.5000 >ll orbis, egy Mies 004234434E+>0 ( 0110523eV) occ=1.000 002755495E+>0 ( 0 7.498eV) occ=1.000 002413551E+>0 ( 0 60568eV) occ=1.000 -001874668E+>0 ( 0-5.101eV) occ=1.000 illouin zone samnt op: 32 wet to 0.00 16000 k====== 0.0002 2.5002 2.5002 > . 0.000153 00002652.500108>ll orbis, egy Mies 004481148E+>0 ( 012.194eV) occ=1.000 004481108E+>0 ( 012.194eV) occ=1.000 003177494E+>0 ( 0 8.646eV) occ=1.000 -002546423E+>0 ( 0-6.929eV) occ=1.000 illouin zone samnt op: 33 wet to 0.00 16000 k====== 0.0000 2.5002 2.5002 > . 0.-00153 00002652.500217> orbis, egy Mies 003851451E+>0 ( 010.480eV) occ=1.000 003777229E+>0 ( 010.278eV) occ=1.000 003775472E+>0 ( 010.274eV) occ=1.000 -002409552E+>0 ( 0-6.557eV) occ=1.000 illouin zone samnt op: 34 wet to 0.00 16000 k====== 0.-002 2.5002 2.5002 > . 0.-0046 2.5002652.500325>l orbis, egy Mies 003340660E+>0 ( 0 9.090eV) occ=1.000 003244136E+>0 ( 0 8.828eV) occ=1.000 001739686E+>0 ( 0 40734eV) occ=1.000 -001479136E+>0 ( 0-.. 25eV) occ=1.000 illouin zone samnt op: 35 wet to 0.00 16000 k====== 0.0004 2.-002 2.-002 > . 0.0007660.-002652.-00433>l orbis, egy Mies 003547458E+>0 ( 0 9.653eV) occ=1.000 002625887E+>0 ( 0 7.145eV) occ=1.000 004809333E-010(01/1.309eV) occ=1.000 -005771549E-010(01-10571eV) occ=1.000 illouin zone samnt op: 36 wet to 0.00 16000 k====== 0.0004 2.5000 2.5002 > . 0.0006132.5000 2.500108>l orbis, egy Mies 003339273E+>0 ( 0 9.087eV) occ=1.000 003243324E+>0 ( 0 8.826eV) occ=1.000 001741346E+>0 ( 0 40738eV) occ=1.000 -001479494E+>0 ( 0-.. 26eV) occ=1.000 illouin zone samnt op: 37 wet to 0.00 16000 k====== 0.0002 2.5000 2.5002 > . 0.000306 00000 2.500217> orbis, egy Mies 003851495E+>0 ( 010.481eV) occ=1.000 003777204E+>0 ( 010.278eV) occ=1.000 003775448E+>0 ( 010.274eV) occ=1.000 -002409544E+>0 ( 0-6.557eV) occ=1.000 illouin zone samnt op: 38 wet to 0.00 16000 k====== 0.0000 2.5000 2.5002 > . 0.0000 2.5000 2.500325>l orbis, egy Mies 004479850E+>0 ( 012.190eV) occ=1.000 0004479801E+>0 ( 012.190eV) occ=1.000 0003179962E+>0 ( 0 8.653eV) occ=1.000 -002546044E+>0 ( 0-6.928eV) occ=1.000 illouin zone samnt op: 39 wet to 0.00 16000 k====== 0.0002 2.5000 2.-002 > . 0.000306 00000 2.-00433>ll orbis, egy Mies 004233912E+>0 ( 0110521eV) occ=1.000 002756583E+>0 ( 0 7.501eV) occ=1.000 002413090E+>0 ( 0 60566eV) occ=1.000 -001873910E+>0 ( 0-5.099eV) occ=1.000 illouin zone samnt op: 40lib wet to 0.00 16000 k====== 0.0004 2.5000 2.-002 > . 0.0006132.5000 2.-00542>l orbis, egy Mies 003546633E+>0 ( 0 9.651eV) occ=1.000 002626381E+>0 ( 0 7.147eV) occ=1.000 004805152E-010(0101.308eV) occ=1.000 -005763418E-010(01-10568eV) occ=1.000 illouin zone samnt op: 41 wet to 0.00 16000 k====== 0.0004 2.-002 2.5002 > . 0.0007660.-002652.500217> orbis, egy Mies 002610149E+>0 ( 0 7.103eV) occ=1.000 001896954E+>0 ( 0 50162eV) occ=1.000 001248441E+>0 ( 0 30397eV) occ=1.000 -003729878E-010(01-10015eV) occ=1.000 illouin zone samnt op: 42 wet to 0.00 16000 k====== 0.0002 2.-002 2.5002 > . 0.00046 2.-002652.500325>l orbis, egy Mies 003340627E+>0 ( 0 9.090eV) occ=1.000 003244174E+>0 ( 0 8.828eV) occ=1.000 001739675E+>0 ( 0 40734eV) occ=1.000 -001479122E+>0 ( 0-.. 25eV) occ=1.000 illouin zone samnt op: 43 wet to 0.00 16000 k====== 0.0000 2.5002 2.-002 > . 0.-00153 00002652.-00433>ll orbis, egy Mies 004233946E+>0 ( 0110521eV) occ=1.000 002756554E+>0 ( 0 7.501eV) occ=1.000 002413075E+>0 ( 0 60566eV) occ=1.000 -001873902E+>0 ( 0-5.099eV) occ=1.000 illouin zone samnt op: 44 wet to 0.00 16000 k====== 0.5002 2.5002 2.-002 > . 0.000153 00002652.-00542>l orbis, egy Mies 003340600E+>0 ( 0 9.090eV) occ=1.000 003244186E+>0 ( 0 8.828eV) occ=1.000 001739682E+>0 ( 0 40734eV) occ=1.000 -001479111E+>0 ( 0-.. 25eV) occ=1.000 illouin zone samnt op: 45 wet to 0.00 16000 k====== 0.0004 2.5002 2.-002 > . 0.00046 2.5002652.-00650>l orbis, egy Mies 002610159E+>0 ( 0 7.103eV) occ=1.000 001896941E+>0 ( 0 50162eV) occ=1.000 001248427E+>0 ( 0 30397eV) occ=1.000 -003729681E-010(01-10015eV) occ=1.000 illouin zone samnt op: 46 wet to 0.00 16000 k====== 0.0004 2.-004 2.5002 > . 0.0009192.-00531 .100325>l orbis, egy Mies 002610221E+>0 ( 0 7.103eV) occ=1.000 001896701E+>0 ( 0 50161eV) occ=1.000 001250009E+>0 ( 0 30401eV) occ=1.000 -003745936E-010(01-10019eV) occ=1.000 illouin zone samnt op: 47 wet to 0.00 16000 k====== 0.-002 2.5004 2.-002 > . 0.-006132.500531 .-00433>l orbis, egy Mies 003547421E+>0 ( 0 9.653eV) occ=1.000 002625925E+>0 ( 0 7.146eV) occ=1.000 004809467E-010(01/1.309eV) occ=1.000 -005771610E-010(01-10571eV) occ=1.000 illouin zone samnt op: 48 wet to 0.00 16000 k====== 0.0000 2.5004 2.-002 > . 0.-00306 0000531 .-00542>l orbis, egy Mies 003546669E+>0 ( 0 9.651eV) occ=1.000 002626342E+>0 ( 0 7.147eV) occ=1.000 004805017E-010(01/1.308eV) occ=1.000 -005763340E-010(01-10568eV) occ=1.000 illouin zone samnt op: 49 wet to 0.00 16000 k====== 0.0002 2.5004 2.-002 > . 0.0000 2.5005312.-00650>l orbis, egy Mies 002610169E+>0 ( 0 7.103eV) occ=1.000 001896920E+>0 ( 0 50162eV) occ=1.000 001248410E+>0 ( 0 30397eV) occ=1.000 -003729631E-010(01-10015eV) occ=1.000 illouin zone samnt op: 50lib wet to 0.00 16000 k====== 0.0004 2.5004 2.-002 > . 0.000306 0000531 .-00758>l orbis, egy Mies 002862595E+>0 ( 0 7.790eV) occ=1.000 001722355E+>0 ( 0 4.687eV) occ=1.000 005297895E-010(01/1.442eV) occ=1.000 003099619E-010(01/00843eV) occ=1.000 illouin zone samnt op: 51 wet to 0.00 16000 k====== 0.0004 2.5004 2.5000 > . 0.000306 0000531 .-00433>l orbis, egy Mies 002771611E+>0 ( 0 7.542eV) occ=1.000 002769295E+>0 ( 0 7.536eV) occ=1.000 001518487E+>0 ( 0 40132eV) occ=1.000 -008255187E-010(01-2.246eV) occ=1.000 illouin zone samnt op: 52 wet to 0.00 16000 k====== 0.0002 2.5004 2.5000 > . 0.0000 2.5005312.-00325>l orbis, egy Mies 003339268E+>0 ( 0 9.087eV) occ=1.000 003243345E+>0 ( 0 8.826eV) occ=1.000 001741330E+>0 ( 0 40738eV) occ=1.000 -001479486E+>0 ( 0-.. 26eV) occ=1.000 illouin zone samnt op: 53 wet to 0.00 16000 k====== 0.0000 2.5004 2.5000 > . 0.-00306 0000531 .-00217> orbis, egy Mies 003996352E+>0 ( 010.875eV) occ=1.000 003995943E+>0 ( 010.874eV) occ=1.000 007695815E-010(01/20094eV) occ=1.000 -001364892E+>0 ( 0-30714eV) occ=1.000 illouin zone samnt op: 54 wet to 0.00 16000 k====== 0.-002 2.5004 2.5000 > . 0.-006132.500531 .-00108>l orbis, egy Mies 003546622E+>0 ( 0 9.651eV) occ=1.000 002626394E+>0 ( 0 7.147eV) occ=1.000 004805236E-010(0101.308eV) occ=1.000 -005763492E-010(01-10568eV) occ=1.000 illouin zone samnt op: 55 wet to 0.00 16000 k====== 0.0004 2.-004 2.5000 > . 0.0009192.-00531 .1000 >l orbis, egy Mies 002860486E+>0 ( 0 7.784eV) occ=1.000 001723270E+>0 ( 0 4.689eV) occ=1.000 005285975E-010(01/1.438eV) occ=1.000 00312 53E-010(01/00849eV) occ=1.000 illouin zone samnt op: 56 wet to 0.00 16000 k====== 0.0004 2.5002 2.5000 > . 0.00046 2.5002652.-00325>l orbis, egy Mies 003339268E+>0 ( 0 9.087eV) occ=1.000 003243345E+>0 ( 0 8.826eV) occ=1.000 001741330E+>0 ( 0 40738eV) occ=1.000 -001479486E+>0 ( 0-.. 26eV) occ=1.000 illouin zone samnt op: 57 wet to 0.00 16000 k====== 0.0002 2.5002 2.5000 > . 0.000153 00002652.-00217> orbis, egy Mies 003851513E+>0 ( 010.481eV) occ=1.000 003777183E+>0 ( 010.278eV) occ=1.000 003775448E+>0 ( 010.274eV) occ=1.000 -002409541E+>0 ( 0-6.557eV) occ=1.000 illouin zone samnt op: 58 wet to 0.00 16000 k====== 0.0000 2.5002 2.5000 > . 0.-00153 00002652.-00108>l orbis, egy Mies 004479870E+>0 ( 012.190eV) occ=1.000 0004479798E+>0 ( 012.190eV) occ=1.000 0003179947E+>0 ( 0 8.653eV) occ=1.000 -002546047E+>0 ( 0-6.928eV) occ=1.000 illouin zone samnt op: 59 wet to 0.00 16000 k====== 0.0002 2.-002 2.5000 > . 0.00046 2.-002652.5000 >l orbis, egy Mies 004233900E+>0 ( 0110521eV) occ=1.000 002756589E+>0 ( 0 7.501eV) occ=1.000 002413099E+>0 ( 0 60566eV) occ=1.000 -001873917E+>0 ( 0-5.099eV) occ=1.000 illouin zone samnt op: 60lib wet to 0.00 16000 k====== 0.0004 2.-002 2.5000 > . 0.0007660.-002652.-00108>l orbis, egy Mies 003546622E+>0 ( 0 9.651eV) occ=1.000 002626394E+>0 ( 0 7.147eV) occ=1.000 004805235E-010(0101.308eV) occ=1.000 -005763498E-010(01-10568eV) occ=1.000 illouin zone samnt op: 61 wet to 0.00 16000 k====== 0.0004 2.5000 2.5000 > . 0.0006132.5000 2.-00217> orbis, egy Mies 003996319E+>0 ( 010.875eV) occ=1.000 003995978E+>0 ( 010.874eV) occ=1.000 007695810E-010(01/20094eV) occ=1.000 -001364893E+>0 ( 0-30714eV) occ=1.000 illouin zone samnt op: 62 wet to 0.00 16000 k====== 0.0002 2.5000 2.5000 > . 0.000306 00000 2.-00108>l orbis, egy Mies 004479888E+>0 ( 012.190eV) occ=1.000 0004479780E+>0 ( 012.190eV) occ=1.000 0003179946E+>0 ( 0 8.653eV) occ=1.000 -002546047E+>0 ( 0-6.928eV) occ=1.000 illouin zone samnt op: 63 wet to 0.00 08000 k====== 0.0000 2.5000 2.5000 > . 0.0000 2.5000 2.5000 >l orbis, egy Mies 004970436E+>0 ( 0130525eV) occ=1.000 004970407E+>0 ( 0130525eV) occ=1.000 004970283E+>0 ( 0130525eV) occ=1.000 -002957119E+>0 ( 0-8.047eV) occ=1.000 Tl BAND egy Minnn:1/-00114048 070E+>2 === Sow Contamtes === = 000 E+>00 000 E+>00 ======================== =assmdiant culation = ======================== Transion force removed: ( 0 000 0 000 0 000 ) ============= I ssmdiants ================= I Posin s: 1 C ( 0 000 0 000 0 000 ) - fixed 2 C ( 0 1.36782 2.36914 0 009672 ) - fixed I Forces: 1 C ( 0 000 0 000 0 000 ) 2 C ( 0 000 0 000 0 000 ) C.O.M. ( 0 000 0 000 0 000 ) =============================================== |F| = 000 E+>0 |F|/n = 000 E+>0 max|Fatom|= 000 E+>00(01/00 eV/Angstrom) pseudopotant pl is not correctly formatted: C.cpp2 pseudopotant pl is not correctly formatted-bad blouiiouone sa: C.cpp2 Gegy s ed formatted_stress_filename: ./perm5/C.cpp2 ====================== =aStress culation = ====================== ============= ke ============== S = (01/-10335192.500066781 01/00 15 ) ( 0 000 2501/-1015618 0 000 27 ) ( 0 0047222 0 004722301/-1041624 ) =================================================== |S| = 0024530E+>1 pressure = -0130E+>10au = -0383E+>3 Mbar = -0383E+>5 GPa = -0378E+>9 atm ====================== =aStress culation = ====================== ============= coulomb ============== S = (01/-0007808 0 0003912 0 000 05 ) ( 0 000 0901/-0006757 0 000 090) ( 0 00027662.1 00027662.1-0008284 ) =================================================== |S| = 0014348E+>0 pressure = -0762E-010au = -0224E+>2 Mbar = -0224E+>4 GPa = -0221E+>8 atm ====================== =aStress culation = ====================== ============= lo lat============== S = (01/ 00052>22.5-00026352.5-000 220) ( 0 -000 392.500004486 0 -000 380) ( 0 -0001863 0 -0001863 0 0005527 ) =================================================== |S| = 0095721E-01 pressure = 00507E-010au = 00149E+>2 Mbar = 00149E+>4 GPa = 00147E+>8 atm ====================== =aStress culation = ====================== ============= nonlo lat============== S = (01/ 00047522.5-0002378 0 -000 010) ( 0 -000 02 0 0004115 0 -000 02 ) ( 0 -0001681 01-0001681 01 0005041 ) =================================================== |S| = 0087311E-01 pressure = 00464E-010au = 00136E+>2 Mbar = 00136E+>4 GPa = 00135E+>8 atm ====================== =aStress culation = ====================== ============= xc1t============== S = (01/ 0027076 0 -0013541 01-000 02 ) ( 0 -0000004 0 0023447 0 -0000004 ) ( 0 -0009575 0 -0009575 0 0028719 ) =================================================== |S| = 0049743E+>0 pressure = 00264E+>0 au = 00777E+>2 Mbar = 00777E+>4 GPa = 00767E+>8 atm ====================== =aStress culation = ====================== ============= xct============== S = (01/ 0027076 0 -0013541 01-000 02 ) ( 0 -0000004 0 0023447 0 -0000004 ) ( 0 -0009575 0 -0009575 0 0028719 ) =================================================== |S| = 0049743E+>0 pressure = 00264E+>0 au = 00777E+>2 Mbar = 00777E+>4 GPa = 00767E+>8 atm ====================== =aStress culation = ====================== ============= ewaldt============== S = (01/ 100453901/-0052253 0 000 0110) ( 0 000 0192.500090542 0 000 17 ) ( 0 -0036949 0 -003695001/ 1010876 ) =================================================== |S| = 0019204E+>1 pressure = 00102E+>10au = 003 E+>3 Mbar = 003 E+>5 GPa = 00296E+>9 atm ====================== =aStress culation = ====================== ============= al gsmdiant ============== S = (01/ 000 2422.5-0000113 0 000 005 ) ( 0 000 0901/ 000 214 0 000 090) ( 0 -0000080 -0000080 000 255 ) =================================================== |S| = 0044148E-02 pressure = 00237E-020au = 00697E+>0 Mbar = 00697E+>2 GPa = 00688E+>6 atm dE/da = 01/ 000 214 dE/db = 01/ 000 214 dE/dc = 01/ 000 214 dE/dalpha = 01/ 000 439 dE/dbeta = 01/ 000 402 dE/dgamma = 01/ 000 374 ====================== =aStress culation = ====================== ============= Intern Stress Tensor ============== S = (01/-0000013 0 -000 010 000 ) ( 0 -0000001 01-000 14 0 000 0 ) ( 0 000 0 000 0 -0000013 ) =================================================== |S| = 0023401E-03 pressure = -0135E-030au = -0397E-010Mbar = -0397E+>1 GPa = -0392E+>5 atm Writing Crys logsmphic Informat File:./perm5/diamondfcc555.opt.cif - cell not shif ed (nwpw:cif_shif _cell .false.) output psi filename:./perm5/diamondfcc.movecs == Timing == cput lefin seconds prologue n: .100169891E+>1 main loop n: .100365457E+>1 epilogue n: .100353440E+>0 al n: .100570692E+>1 cput le/ptep: .100135354E+>0 ( 0 27 evaltion s, 0 110linesearches) T lefppant doing al nnnnptep FFTs : .100781780E-010 00289548E-02 dot products : .100595830E+>0 00220678E-01 geodesic : .100188335E+>0 00697536E-02 ffm_dgemm : .1000 E+>00 000 E+>0 fmf_dgemm : .1000 E+>00 000 E+>0 m_diagon ize : .1000 E+>00 000 E+>0 - m_tredq : .1000 E+>00 000 E+>0 - m_getdiags : .1000 E+>00 000 E+>0 - m_tqliq : .1000 E+>00 000 E+>0 - m_eigsrt : .1000 E+>00 000 E+>0 exchange correion : .100957358E-010 00354577E-02 lo latpseudopotant pls : .100133586E-02 00494763E-04 non-lo latpseudopotant pls : .1001 1765E+>0 00376907E-02 hartree potant pls : .100237512E-02 00879676E-04 )] - interacn : .10050 252E-010 00185279E-02 structure facnors : .100447485E-02 00165735E-03 phase facnors : .1000 E+>00 000 E+>0 masking and packing : .100947241E-010 00350830E-02 queue fft : .100593302E+>0 00219741E-01 queue fft (ser pl) : .100343622E+>0 00127267E-01 queue fft (message passing): .100222185E+>0 00822906E-02 HFX potant pl : .1000 E+>00 000 E+>0 qmmm LJ : .1000 E+>00 000 E+>0 qmmm residupl Q : .1000 E+>00 000 E+>0 JOBJOB COMPLET Sat Sep 11 16:13:54:30g0 <<< Step Egy MinnnnnnDelta EnnnGmaxnnnnnGrms Xrms XmaxnnnW lt le @ 10 -11.4048 070/-104D->5 000 255 00001140 000 75 0000168 0 34.0 ok ok ********************************************************** * * * NWPW BAND Culation * * * * [(dled Grassman/St/Stiefel manifold implemanton )] * * * * [ NorthWest Chemistry implemanton ] * * * * vers #1010 01/31/03 * * * * A pseudopotant pl plane-e ba band structure progsmm * * withillouin zone samsampling for optimizing crys s, * * slabs, and polymers.nnDevelopGraby Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols * * * ********************************************************** JOBJOB RTED Sat Sep 11 16:13:54:30g0 <<< ================ input data ======================== BlouiiouonZ samVecnors do not match! pseudopotant pl is not correctly formatted: C.cpp pseudopotant pl is not correctly formatted---bad blouiiouone sa: C.cpp Gegy s ed formatted_filename: ./perm5/C.cpp Error reading psi - bad unitcell Ignored if the fouinwing pmeters o is set set nwpw:psi_noiontice .true. Error reading psi - bad unitcell Ignored if the fouinwing pmeters o is set set nwpw:psi_noiontice .true. Error reading psi - bad unitcell Ignored if the fouinwing pmeters o is set set nwpw:psi_noiontice .true. input psi filename:./perm5/diamondfcc.movecs Warning - Orthogon izon performed, low ,e sa: 10 1 - error(before) 0.00393059E-05 ( 0004 E+>1) - error(afs o)= 00266454E-140( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 2 - error(before) 0.00291023E-05 ( 0004 E+>1) - error(afs o)= 00888178E-15 ( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 3 - error(before) 0.00589363E-06 ( 0004 E+>1) - error(afs o)= 00355271E-140( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 4 - error(before) 0.00207818E-05 ( 0004 E+>1) - error(afs o)= 00177636E-140( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 5 - error(before) 0.00532649E-05 ( 000399999E+>1) - error(afs o)= 00888178E-15 ( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 6 - error(before) 0.00291028E-05 ( 0004 E+>1) - error(afs o)= 00177636E-140( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 7 - error(before) 0.00478677E-05 ( 0004 E+>1) - error(afs o)= 000 E+>00( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 8 - error(before) 0.00480199E-06 ( 0004 E+>1) - error(afs o)= 00177636E-140( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 11 - error(before) 0.00589358E-06 ( 0004 E+>1) - error(afs o)= 00177636E-140( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 12 - error(before) 0.00480211E-06 ( 0004 E+>1) - error(afs o)= 000 E+>00( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 13 - error(before) 0.00394465E-05 ( 0004 E+>1) - error(afs o)= 000 E+>00( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 14 - error(before) 0.00302658E-05 ( 0004 E+>1) - error(afs o)= 000 E+>00( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 15 - error(before) 0.00208690E-05 ( 0004 E+>1) - error(afs o)= 000 E+>00( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 16 - error(before) 0.00207825E-05 ( 0004 E+>1) - error(afs o)= 00266454E-140( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 18 - error(before) 0.00302658E-05 ( 0004 E+>1) - error(afs o)= 00888178E-15 ( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 19 - error(before) 0.00365339E-05 ( 0004 E+>1) - error(afs o)= 00133227E-140( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 21 - error(before) 0.00532648E-05 ( 000399999E+>1) - error(afs o)= 00177636E-140( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 23 - error(before) 0.00208684E-05 ( 0004 E+>1) - error(afs o)= 00888178E-15 ( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 25 - error(before) 0.00532647E-05 ( 000399999E+>1) - error(afs o)= 00888178E-15 ( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 26 - error(before) 0.00291029E-05 ( 0004 E+>1) - error(afs o)= 00399680E-140( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 27 - error(before) 0.00478677E-05 ( 0004 E+>1) - error(afs o)= 00177636E-140( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 28 - error(before) 0.00480186E-06 ( 0004 E+>1) - error(afs o)= 00177636E-140( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 31 - error(before) 0.00478684E-05 ( 0004 E+>1) - error(afs o)= 000 E+>00( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 32 - error(before) 0.00653940E-05 ( 000399999E+>1) - error(afs o)= 00355271E-140( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 33 - error(before) 0.00474198E-05 ( 0004 E+>1) - error(afs o)= 00355271E-140( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 34 - error(before) 0.00112938E-05 ( 0004 E+>1) - error(afs o)= 00444089E-140( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 35 - error(before) 0.00365332E-05 ( 0004 E+>1) - error(afs o)= 00266454E-140( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 36 - error(before) 0.00480175E-06 ( 0004 E+>1) - error(afs o)= 000 E+>00( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 37 - error(before) 0.00474198E-05 ( 0004 E+>1) - error(afs o)= 000 E+>00( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 38 - error(before) 0.00652907E-05 ( 000399999E+>1) - error(afs o)= 000 E+>00( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 39 - error(before) 0.00479351E-05 ( 0004 E+>1) - error(afs o)= 00355271E-140( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 40 - error(before) 0.00302651E-05 ( 0004 E+>1) - error(afs o)= 00888178E-15 ( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 42 - error(before) 0.00112941E-05 ( 0004 E+>1) - error(afs o)= 00444089E-140( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 43 - error(before) 0.00479359E-05 ( 0004 E+>1) - error(afs o)= 00177636E-140( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 44 - error(before) 0.00112944E-05 ( 0004 E+>1) - error(afs o)= 00355271E-140( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 47 - error(before) 0.00365335E-05 ( 0004 E+>1) - error(afs o)= 00355271E-140( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 48 - error(before) 0.00302653E-05 ( 0004 E+>1) - error(afs o)= 00355271E-140( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 50 - error(before) 0.00207830E-05 ( 0004 E+>1) - error(afs o)= 00133227E-140( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 51 - error(before) 0.00589364E-06 ( 0004 E+>1) - error(afs o)= 00266454E-140( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 52 - error(before) 0.00480198E-06 ( 0004 E+>1) - error(afs o)= 00888178E-15 ( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 53 - error(before) 0.00394458E-05 ( 0004 E+>1) - error(afs o)= 00177636E-140( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 54 - error(before) 0.00302655E-05 ( 0004 E+>1) - error(afs o)= 00177636E-140( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 55 - error(before) 0.00208690E-05 ( 0004 E+>1) - error(afs o)= 00444089E-15 ( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 56 - error(before) 0.00480177E-06 ( 0004 E+>1) - error(afs o)= 00266454E-140( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 57 - error(before) 0.00474197E-05 ( 0004 E+>1) - error(afs o)= 00888178E-15 ( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 58 - error(before) 0.00652910E-05 ( 000399999E+>1) - error(afs o)= 00177636E-140( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 59 - error(before) 0.00479346E-05 ( 0004 E+>1) - error(afs o)= 00133227E-140( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 60 - error(before) 0.00302652E-05 ( 0004 E+>1) - error(afs o)= 00266454E-140( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 61 - error(before) 0.00394457E-05 ( 0004 E+>1) - error(afs o)= 00133227E-140( 0004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10 62 - error(before) 0.00652911E-05 ( 000399999E+>1) - error(afs o)= 00310862E-140( 0004 E+>1) Fixed posin s: 10 2 number of processors used: 4 processor grid : 10x 10x 4 parallel mapping : hilbert opn s: boundary condin s = periodic (vers 3) electr low = restricted exchange-correion = PBE96 (White and Bird) pmeters oizon elemants involved n the cluss o: 1: C core charga: 4.0 lmax=2 commant : Pmeters oized (J.Phys.Chem., vol 100, pmge 6966) Hamma psp pseudpotant pl type : .10 highest angular comp sant : .12 lo latpotant pl used : .12 number of non-lo latprojecn s: 4 cutoff = 008 2.50085 2.50085 al charga: 000 atomic comp sin : C : .2 number of electr s: low up= 01/4.0 2.low down= 01/4.0 2(fourier space) number of orbis, s: low up= 01/01/42.low down= 01/01/42(fourier space) supercell: iontice: a1 0.04.0922.52.368 000 3 > a2 0.0000 50.04.728 000 3 > a3 0.01.3672.52.368 30857 > reciprocal: b1 0.01.536.5-000011/-00544 > b2 0.-007690.01.3301/-00544 > b3 0.-000011/-00001 011.6301> iontice: a=0.04.728 b=0.04.728 c=0.04.728 alpha=0 590884 beta=0 590882 gamma=0 590884 volume : 74.6 ewaldtsummat : cut smdius= 01/3.0 2.and 8 madelung=11.79174549 blouin zone sa: number of e samnt ops: 63 wet to 0. 00016 ks= 0.0004 2.5004 2.5004 2>, k 0.0003070.000531 .100217> wet to 0. 00016 ks= 0.0002 2.5004 2.5004 2>, k 0.-00001 0100531 .100326> wet to 0. 00016 ks= 0.0000 2.5004 2.5004 2>, k 0.-00308 01005322.500434> wet to 0. 00016 ks= 0.-002 2.5004 2.5004 2>, k 0.-00615 01005322.500543> wet to 0. 00016 ks= 0.-004 2.5004 2.5004 2>, k 0.-00923 01005322.500652> wet to 0. 00016 ks= 0.0004 2.5002 2.5004 2>, k 0.00046 2.5002652.500326> wet to 0. 00016 ks= 0.0002 2.5002 2.5004 2>, k 0.000153 00002652.500434> wet to 0. 00016 ks= 0.0000 2.5002 2.5004 2>, k 0.-00154 00002662.500543> wet to 0. 00016 ks= 0.-002 2.5002 2.5004 2>, k 0.-00461 00002662.500652> wet to 0. 00016 ks= 0.-004 2.5002 2.5004 2>, k 0.-007690.0002662.500761> wet to 0. 00016 ks= 0.0004 2.5000 2.5004 2>, k 0.0006140 -00001 0100434> wet to 0. 00016 ks= 0.0002 2.5000 2.5004 2>, k 0.0003070.-00001 0100543> wet to 0. 00016 ks= 0.5000 2.5000 2.5004 2>, k 0.0000 2.5000 2.500652> wet to 0. 00016 ks= 0.-002 2.5000 2.5004 2>, k 0.-00308 01000 2.500761> wet to 0. 00016 ks= 0.0004 2.5000 2.-004 2>, k 0.0006152.5000 2.-00870> wet to 0. 00016 ks= 0.0004 2.-002 2.5004 2>, k 0.000768 -00267 0100543> wet to 0. 00016 ks= 0.5002 2.-002 2.5004 2>, k 0.000461 -00267 0100652> wet to 0. 00016 ks= 0.0000 2.-002 2.5004 2>, k 0.000154 0-002662.500761> wet to 0. 00016 ks= 0.0002 2.5002 2.-004 2>, k 0.000154 00002662.-00870> wet to 0. 00016 ks= 0.0004 2.5002 2.-004 2>, k 0.000461 00002662.-00978> wet to 0. 00016 ks= 0.0004 2.-004 2.5004 2>, k 0.000922 0-00533 0100652> wet to 0. 00016 ks= 0.0002 2.-004 2.5004 2>, k 0.0006152.-00533 0100761> wet to 0. 00016 ks= 0.0000 2.5004 2.-004 2>, k 0.-003070.0005322.-00870> wet to 0. 00016 ks= 0.0002 2.5004 2.-004 2>, k 0.0000 2.5005322.-00978> wet to 0. 00016 ks= 0.0004 2.5004 2.-004 2>, k 0.0003070.0005322.-1.087> wet to 0. 00016 ks= 0.0004 2.5004 2.0002 2>, k 0.0003070.000531 .-00109> wet to 0. 00016 ks= 0.0002 2.5004 2.50020 2>, k 0.-00001 01005320.0000 > wet to 0. 00016 ks= 0.0000 2.5004 2.5002 2>, k 0.-00308 01005322.500108>l wet to 0. 00016 ks= 0.-002 2.5004 2.5002 2>, k 0.-00615 01005322.500217> wet to 0. 00016 ks= 0.-004 2.5004 2.5002 2>, k 0.-00922 01005322.500326> wet to 0. 00016 ks= 0.0004 2.5002 2.5002 2>, k 0.000461 00002652.5000 >l wet to 0. 00016 ks= 0.0002 2.5002 2.5002 2>, k 0.000153 00002662.500108>l wet to 0. 00016 ks= 0.0000 2.5002 2.5002 2>, k 0.-00154 00002662.500217> wet to 0. 00016 ks= 0.-002 2.5002 2.5002 2>, k 0.-00461 00002662.500326> wet to 0. 00016 ks= 0.0004 2.-002 2.-002 2>, k 0.000769 0-002662.-00435> wet to 0. 00016 ks= 0.0004 2.5000 2.5002 2>, k 0.0006140 -00001 0100108>l wet to 0. 00016 ks= 0.0002 2.5000 2.5002 2>, k 0.0003070.0000 2.500217> wet to 0. 00016 ks= 0.0000 2.5000 2.5002 2>, k 0.0000 2.5000 2.500326> wet to 0. 00016 ks= 0.0002 2.5000 2.-002 2>, k 0.0003070.0000 2.-00435> wet to 0. 00016 ks= 0.0004 2.5000 2.-002 2>, k 0.0006152.5000 2.-00544> wet to 0. 00016 ks= 0.0004 2.-002 2.5002 2>, k 0.000768 -00267 0100217> wet to 0. 00016 ks= 0.0002 2.-002 2.5002 2>, k 0.000461 -002662.500326> wet to 0. 00016 ks= 0.0000 2.5002 2.-002 2>, k 0.-00154 00002662.-00435> wet to 0. 00016 ks= 0.0002 2.5002 2.-002 2>, k 0.000154 00002662.-00544> wet to 0. 00016 ks= 0.0004 2.5002 2.-002 2>, k 0.000461 00002662.-00652> wet to 0. 00016 ks= 0.0004 2.-004 2.0002 2>, k 0.000922 0-00533 0100326> wet to 0. 00016 ks= 0.-002 2.5004 2.-002 2>, k 0.-00615 01005322.-00435> wet to 0. 00016 ks= 0.0000 2.5004 2.-002 2>, k 0.-00308 01005322.-00544> wet to 0. 00016 ks= 0.0002 2.5004 2.-002 2>, k 0.0000 2.5005322.-00652> wet to 0. 00016 ks= 0.0004 2.5004 2.-002 2>, k 0.0003070.0005322.-00761> wet to 0. 00016 ks= 0.0004 2.5004 2.5000 2>, k 0.0003070.0005322.-00435> wet to 0. 00016 ks= 0.0002 2.5004 2.5000 2>, k 0.0000 2.5005322.-00326> wet to 0. 00016 ks= 0.0000 2.5004 2.5000 2>, k 0.-00308 01005322.-00218>l wet to 0. 00016 ks= 0.-002 2.5004 2.5000 2>, k 0.-00615 01005322.-00109> wet to 0. 00016 ks= 0.0004 2.-004 2.0000 2>, k 0.000922 0-005320.0000 > wet to 0. 00016 ks= 0.0004 2.5002 2.5000 2>, k 0.000461 00002662.-00326> wet to 0. 00016 ks= 0.0002 2.5002 2.5000 2>, k 0.000153 00002662.-00218>l wet to 0. 00016 ks= 0.0000 2.5002 2.5000 2>, k 0.-00154 00002662.-00109> wet to 0. 00016 ks= 0.0002 2.-002 2.5000 2>, k 0.000461 0-002662.5000 > wet to 0. 00016 ks= 0.0004 2.-002 2.5000 2>, k 0.000768 -002662.-00109> wet to 0. 00016 ks= 0.0004 2.5000 2.5000 2>, k 0.0006152.5000 2.-00218>l wet to 0. 00016 ks= 0.0002 2.5000 2.5000 2>, k 0.0003070.0000 2.-00109> wet to 0. 00008 0ks= 0.0000 2.5000 2.5000 2>, k 0.0000 2.5000 2.5000 > computon gsids: densitinnnnncutoff= 7000 2.ffo 0.16x0.16x0.16( 0 1875 e bas 0 1875 per task) e bafnc 1ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 745 e bas 0 745 per task) e bafnc 2ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 744 e bas 0 744 per task) e bafnc 3ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 747 e bas 0 747 per task) e bafnc 4ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 736 e bas 0 736 per task) e bafnc 5ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 731 e bas 0 731 per task) e bafnc 6ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 744 e bas 0 744 per task) e bafnc 7ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 734 e bas 0 734 per task) e bafnc 8ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 747 e bas 0 747 per task) e bafnc 9ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 737 e bas 0 737 per task) e bafnc 10ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 737 e bas 0 737 per task) e bafnc 11ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 747 e bas 0 747 per task) e bafnc 12ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 747 e bas 0 747 per task) e bafnc 13ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 745 e bas 0 745 per task) e bafnc 14ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 737 e bas 0 737 per task) e bafnc 15ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 736 e bas 0 736 per task) e bafnc 16ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 736 e bas 0 736 per task) e bafnc 17ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 737 e bas 0 737 per task) e bafnc 18ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 737 e bas 0 737 per task) e bafnc 19ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 737 e bas 0 737 per task) e bafnc 20ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 737 e bas 0 737 per task) e bafnc 21ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 731 e bas 0 731 per task) e bafnc 22ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 737 e bas 0 737 per task) e bafnc 23ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 736 e bas 0 736 per task) e bafnc 24ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 737 e bas 0 737 per task) e bafnc 25ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 731 e bas 0 731 per task) e bafnc 26ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 744 e bas 0 744 per task) e bafnc 27ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 734 e bas 0 734 per task) e bafnc 28ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 747 e bas 0 747 per task) e bafnc 29ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 737 e bas 0 737 per task) e bafnc 30ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 737 e bas 0 737 per task) e bafnc 31ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 734 e bas 0 734 per task) e bafnc 32ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 733 e bas 0 733 per task) e bafnc 33ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 732 e bas 0 732 per task) e bafnc 34ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 748 e bas 0 748 per task) e bafnc 35ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 737 e bas 0 737 per task) e bafnc 36ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 747 e bas 0 747 per task) e bafnc 37ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 732 e bas 0 732 per task) e bafnc 38ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 733 e bas 0 733 per task) e bafnc 39ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 734 e bas 0 734 per task) e bafnc 40ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 737 e bas 0 737 per task) e bafnc 41ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 737 e bas 0 737 per task) e bafnc 42ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 748 e bas 0 748 per task) e bafnc 43ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 734 e bas 0 734 per task) e bafnc 44ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 748 e bas 0 748 per task) e bafnc 45ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 737 e bas 0 737 per task) e bafnc 46ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 737 e bas 0 737 per task) e bafnc 47ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 737 e bas 0 737 per task) e bafnc 48ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 737 e bas 0 737 per task) e bafnc 49ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 737 e bas 0 737 per task) e bafnc 50ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 736 e bas 0 736 per task) e bafnc 51ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 747 e bas 0 747 per task) e bafnc 52ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 747 e bas 0 747 per task) e bafnc 53ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 745 e bas 0 745 per task) e bafnc 54ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 737 e bas 0 737 per task) e bafnc 55ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 736 e bas 0 736 per task) e bafnc 56ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 747 e bas 0 747 per task) e bafnc 57ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 732 e bas 0 732 per task) e bafnc 58ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 733 e bas 0 733 per task) e bafnc 59ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 734 e bas 0 734 per task) e bafnc 60ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 737 e bas 0 737 per task) e bafnc 61ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 745 e bas 0 745 per task) e bafnc 62ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 733 e bas 0 733 per task) e bafnc 63ncutoff= 3500 2.ffo 0.16x0.16x0.16( 0 725 e bas 0 725 per task) techni latpmeters os: t lefptep= 5.80 ficticious mass= 04 .0 tolerance=.100E-06 (egy Mi) 0.100E-06 (densiti) maximum iteran s = 10 2( 10 ingy 10 outy ) = egy Minculation = ======== dled Grassman/Stn lmbfgs iteran ======== JOBITERATION RTED Sat Sep 11 16:13:54:31g0 <<< iter Egy Minnnnnn nnDeltaEnnnn nnDeltaRho 10 -001140466640E+>22.5-0034306E-06 0.14930E-04 20 -001140466686E+>22.5-0094330E-07 0 0017772E-08 *** tolerance ok. iteran termtes ed. JOBITERATION END Sat Sep 11 16:13:54:33g0 <<< ============= tsummary of results ================= number of electr s: low up= 01/4.0 0 2.down= 01/4.0 0 2(relatspace) al egy Minnnn:1/-001140466686E+>22(2.5-0057023E+01/ ) al orbis, egy My: .1001362715553E+01 ( 0 0034068E+>0/electr ) hartree egy Minnnn:1/0009562202818E+>00(01/00023906E+>0/electr ) exc-corr egy Minnnn:1/-003585942977E+01 ( 0 -0089649E+>0/electr ) )] - egy Minnnn:1/-001290065294E+>22(2.5-0064503E+01/ ) K.S. kinetic egy Min:1/0008240853097E+01 ( 0 0020602E+>1/electr ) K.S. V_l egy Minnnn:1/-001550771402E+>22(2.5-0038769E+>1/electr ) K.S. V_nl egy Minnnn:1/-001027557997E+>0 ( 0.-0025689E->1/electr ) K.S. V_Hart egy Minn: .1001912440564E+>1 ( 0 0047811E+>0/electr ) K.S. V_xc egy Minnnn:1/-004675433780E+01 ( 0 -0011689E+>1/electr ) K.S. V_so egy Minnnn:1/0000000000000E+>00(01/00000000E+>0/electr ) Vir pl Coefficiant n:1/-002229558374E+>1 illouin zone samnt op: 1 wet to 0.000160>0 k = 0.0004 2.5004 2.5004 > . = 0.0003070.000531 .100217> orbis, egy Mies: 004 51628E+>00(0111.025eV) occ=1.0>0 004 51453E+000(0111.025eV) occ=1.0>0 007921148E-010(01/20155eV) occ=1.0>0 -001348752E+000(01-3.670eV) occ=1.0>0 illouin zone samnt op: 2 wet to 0.000160>0 k = 0.0002 2.5004 2.5004 > . = 0.-00001 0100531 .100326> orbis, egy Mies: 003389031E+>00(01/90222eV) occ=1.0>0 003289241E+>00(01/80951eV) occ=1.0>0 001770711E+>00(01/4.818eV) occ=1.0>0 -001461136E+>00(01-3.976eV) occ=1.0>0 illouin zone samnt op: 3 wet to 0.000160>0 k = 0.0000 2.5004 2.5004 > . = 0.-00308 01005322.500434> orbis, egy Mies: 002813112E+000(01 7.655eV) occ=1.0>0 002800202E+000(01 7.620eV) occ=1.0>0 001558625E+>00(01/4.241eV) occ=1.0>0 -007994926E-010(01-20176eV) occ=1.0>0 illouin zone samnt op: 4 wet to 0.000160>0 k = 0.-002 2.5004 2.5004 > . = 0.-00615 01005322.500543> orbis, egy Mies: 002904797E+>0 ( 0.7.904eV) occ=1.0>0 001747344E+>00(01/4.755eV) occ=1.0>0 005663592E-010(01/10541eV) occ=1.0>0 003410 2E-010(01/00928eV) occ=1.0>0 illouin zone samnt op: 5 wet to 0.000160>0 k = 0.-004 2.5004 2.5004 > . = 0.-00923 01005322.500652> orbis, egy Mies: 003596787E+>00(01/90787eV) occ=1.0>0 002672536E+>00(01.7.272eV) occ=1.0>0 005067129E-010(01/10379eV) occ=1.0>0 -005576776E-010(01-10518eV) occ=1.0>0 illouin zone samnt op: 6 wet to 0.000160>0 k = 0.0004 2.5002 2.5004 > . = 0.00046 2.5002652.500326> orbis, egy Mies: 003389215E+>00(01/90223eV) occ=1.0>0 003289107E+>00(01/80950eV) occ=1.0>0 001770702E+000(01 4.818eV) occ=1.0>0 -001461183E+>00(01-3.976eV) occ=1.0>0 illouin zone samnt op: 7 wet to 0.000160>0 k = 0.0002 2.5002 2.5004 > . = 0.000153 00002652.500434> orbis, egy Mies: 004283737E+000(0111.657eV) occ=1.0>0 002790798E+>00(01.7.594eV) occ=1.0>0 002455908E+>00(01.6.683eV) occ=1.0>0 -001856457E+>00(01-50052eV) occ=1.0>0 illouin zone samnt op: 8 wet to 0.000160>0 k = 0.0000 2.5002 2.5004 > . = 0.-00154 00002662.500543> orbis, egy Mies: 003375514E+>00(01/90185eV) occ=1.0>0 003285070E+>00(01/80939eV) occ=1.0>0 001781408E+000(01 4.847eV) occ=1.0>0 -001456614E+>00(01-3.964eV) occ=1.0>0 illouin zone samnt op: 9 wet to 0.000160>0 k = 0.-002 2.5002 2.5004 > . = 0.-00461 00002662.500652> orbis, egy Mies: 002644309E+>00(01.7.196eV) occ=1.0>0 001927599E+>00(01.50245eV) occ=1.0>0 001283659E+>00(01.3.493eV) occ=1.0>0 -003393697E-010(0.-00923eV) occ=1.0>0 illouin zone samnt op: 10 wet to 0.000160>0 k = 0.-004 2.5002 2.5004 > . = 0.-007690.0002662.500761> orbis, egy Mies: 002644360E+>00(01.7.196eV) occ=1.0>0 001926402E+000(01 50242eV) occ=1.0>0 001292711E+>00(01/30518eV) occ=1.0>0 -003485785E-010(0.-00949eV) occ=1.0>0 illouin zone samnt op: 11 wet to 0.000160>0 k = 0.0004 2.5000 2.5004 > . = 0.0006140 -00001 0100434> orbis, egy Mies: 002813346E+000(01 7.656eV) occ=1.0>0 002800268E+000(01 7.620eV) occ=1.0>0 001558421E+>00(01/4.241eV) occ=1.0>0 -007996096E-010(01-20176eV) occ=1.0>0 illouin zone samnt op: 12 wet to 0.000160>0 k = 0.0002 2.5000 2.5004 > . = 0.0003070.-00001 0100543> orbis, egy Mies: 003375600E+>00(01/90186eV) occ=1.0>0 003284876E+>00(01/80939eV) occ=1.0>0 001781521E+>00(01/4.848eV) occ=1.0>0 -001456688E+>00(01-3.964eV) occ=1.0>0 illouin zone samnt op: 13 wet to 0.000160>0 k = 0.0000 2.5000 2.5004 > . = 0.0000 2.5000 2.500652> orbis, egy Mies: 004041563E+000(01100998eV) occ=1.0>0 004038818E+>00(01100990eV) occ=1.0>0 008000961E-010(01/20177eV) occ=1.0>0 -001339147E+>00(01-3.644eV) occ=1.0>0 illouin zone samnt op: 14 wet to 0.000160>0 k = 0.-002 2.5000 2.5004 > . = 0.-00308 01000 2.500761> orbis, egy Mies: 003586305E+>00(01/90759eV) occ=1.0>0 002664566E+>00(01.7.251eV) occ=1.0>0 005054960E-010(01/10376eV) occ=1.0>0 -005413263E-010(01-10473eV) occ=1.0>0 illouin zone samnt op: 15 wet to 0.000160>0 k = 0.0004 2.5000 2.-004 > . = 0.0006152.5000 2.-00870> orbis, egy Mies: 002893263E+>00(01.7.873eV) occ=1.0>0 001752410E+>00(01/4.769eV) occ=1.0>0 005592777E-010(01/10522eV) occ=1.0>0 003526690E-010(01/00960eV) occ=1.0>0 illouin zone samnt op: 16 wet to 0.000160>0 k = 0.0004 2.-002 2.5004 > . = 0.000768 -00267 0100543> orbis, egy Mies: 002905032E+000(01 7.905eV) occ=1.0>0 001747361E+>00(01/4.755eV) occ=1.0>0 005662458E-010(01/10541eV) occ=1.0>0 003408314E-010(01/00927eV) occ=1.0>0 illouin zone samnt op: 17 wet to 0.000160>0 k = 0.0002 2.-002 2.5004 > . = 0.000461 -00267 0100652> orbis, egy Mies: 002644207E+>00(01.7.195eV) occ=1.0>0 001927742E+000(01 50246eV) occ=1.0>0 001283758E+>00(01.3.493eV) occ=1.0>0 -003395275E-010(0.-00924eV) occ=1.0>0 illouin zone samnt op: 18 wet to 0.000160>0 k = 0.0000 2.-002 2.5004 > . = 0.000154 0-002662.500761> orbis, egy Mies: 003586175E+>00(01/90759eV) occ=1.0>0 002664715E+>00(01/7.251eV) occ=1.0>0 005055697E-010(0./10376eV) occ=1.0>0 -005413864E-010(01-10473eV) occ=1.0>0 illouin zone samnt op: 19 wet to 0.000160>0 k = 0.0002 2.5002 2.-004 > . = 0.000154 00002662.-00870> orbis, egy Mies: 003590790E+>00(01/90771eV) occ=1.0>0 002662162E+000(01 7.244eV) occ=1.0>0 005080137E-010(0./10382eV) occ=1.0>0 -005460800E-010(01-10486eV) occ=1.0>0 illouin zone samnt op: 20 wet to 0.000160>0 k = 0.0004 2.5002 2.-004 > . = 0.000461 00002662.-00978> orbis, egy Mies: 002644356E+>00(01.7.196eV) occ=1.0>0 001926410E+>00(01/50242eV) occ=1.0>0 001292721E+>00(01/30518eV) occ=1.0>0 -003485835E-010(0.-00949eV) occ=1.0>0 illouin zone samnt op: 21 wet to 0.000160>0 k = 0.0004 2.-004 2.5004 > . = 0.000922 0-00533 0100652> orbis, egy Mies: 003596971E+>00(01/90788eV) occ=1.0>0 002672356E+>00(01.7.272eV) occ=1.0>0 005066708E-010(01/10379eV) occ=1.0>0 -005576773E-010(01-10518eV) occ=1.0>0 illouin zone samnt op: 22 wet to 0.000160>0 k = 0.0002 2.-004 2.5004 > . = 0.0006152.-00533 0100761> orbis, egy Mies: 002644465E+>00(01.7.196eV) occ=1.0>0 001926243E+>00(01/50242eV) occ=1.0>0 001292726E+>00(01/30518eV) occ=1.0>0 -003485386E-010(0.-00948eV) occ=1.0>0 illouin zone samnt op: 23 wet to 0.000160>0 k = 0.0000 2.5004 2.-004 > . = 0.-003070.0005322.-00870> orbis, egy Mies: 002893179E+>00(01.7.873eV) occ=1.0>0 001752326E+>00(01/4.768eV) occ=1.0>0 005594762E-010(01/10522eV) occ=1.0>0 003526905E-010(01/00960eV) occ=1.0>0 illouin zone samnt op: 24 wet to 0.000160>0 k = 0.5002 2.5004 2.-004 > . = 0.0000 2.5005322.-00978> orbis, egy Mies: 002644417E+>00(01.7.196eV) occ=1.0>0 001926349E+>00(01/50242eV) occ=1.0>0 001292750E+>00(01/30518eV) occ=1.0>0 -003485041E-010(0.-00948eV) occ=1.0>0 illouin zone samnt op: 25 wet to 0.000160>0 k = 0.0004 2.5004 2.-004 > . = 0.0003070.0005322.-1.087> orbis, egy Mies: 003596773E+>00(01/90787eV) occ=1.0>0 002672551E+>00(01.7.272eV) occ=1.0>0 005067193E-010(01/10379eV) occ=1.0>0 -005576820E-010(01-10518eV) occ=1.0>0 illouin zone samnt op: 26 wet to 0.000160>0 k = 0.0004 2.5004 2.5002 > . = 0.0003070.000531 .-00109> orbis, egy Mies: 003389020E+>00(01/90222eV) occ=1.0>0 003289259E+>00(01.80951eV) occ=1.0>0 001770702E+000(01 4.818eV) occ=1.0>0 -001461130E+>00(01-3.976eV) occ=1.0>0 illouin zone samnt op: 27 wet to 0.000160>0 k = 0.0002 2.5004 2.5002 > . = 0.-00001 01005320.0000 > orbis, egy Mies: 004283913E+000(0111.657eV) occ=1.0>0 002790621E+>00(01.7.594eV) occ=1.0>0 002455860E+>00(01.6.683eV) occ=1.0>0 -001856449E+>00(01-50052eV) occ=1.0>0 illouin zone samnt op: 28 wet to 0.000160>0 k = 0.0000 2.5004 2.5002 > . = 0.-00308 01005322.500108>l orbis, egy Mies: 003375543E+>00(01/90185eV) occ=1.0>0 003285068E+000(01 80939eV) occ=1.0>0 001781400E+>00(01/4.847eV) occ=1.0>0 -001456655E+>00(01-3.964eV) occ=1.0>0 illouin zone samnt op: 29 wet to 0.000160>0 k = 0.-002 2.5004 2.5002 > . = 0.-00615 01005322.500217> orbis, egy Mies: 002644262E+000(01 7.195eV) occ=1.0>0 001927691E+>00(01/50246eV) occ=1.0>0 001283792E+>00(01/30493eV) occ=1.0>0 -003394468E-010(0.-00924eV) occ=1.0>0 illouin zone samnt op: 30 wet to 0.000160>0 k = 0.-004 2.5004 2.5002 > . = 0.-00922 01005322.500326> orbis, egy Mies: 002644427E+>00(01.7.196eV) occ=1.0>0 001926335E+>00(01/50242eV) occ=1.0>0 001292742E+>00(01/30518eV) occ=1.0>0 -003484913E-010(0.-00948eV) occ=1.0>0 illouin zone samnt op: 31 wet to 0.000160>0 k = 0.0004 2.5002 2.5002 > . = 0.000461 00002652.5000 >l orbis, egy Mies: 004283750E+>00(0111.657eV) occ=1.0>0 002790788E+>00(01.7.594eV) occ=1.0>0 002455901E+>00(01.6.683eV) occ=1.0>0 -001856452E+000(01-50052eV) occ=1.0>0 illouin zone samnt op: 32 wet to 0.000160>0 k = 0.0002 2.5002 2.5002 > . = 0.000153 00002662.500108>l orbis, egy Mies: 004535580E+>00(01120342eV) occ=1.0>0 004535437E+000(01120342eV) occ=1.0>0 003211870E+>00(01/80740eV) occ=1.0>0 -002531507E+>00(01-6.889eV) occ=1.0>0 illouin zone samnt op: 33 wet to 0.000160>0 k = 0.0000 2.5002 2.5002 > . = 0.-00154 00002662.500217> orbis, egy Mies: 003903653E+>00(01100622eV) occ=1.0>0 003824901E+>00(011004 8eV) occ=1.0>0 003815061E+>00(01100381eV) occ=1.0>0 -002392638E+>00(01-6.511eV) occ=1.0>0 illouin zone samnt op: 34 wet to 0.000160>0 k = 0.-002 2.5002 2.5002 > . = 0.-00461 00002662.500326> orbis, egy Mies: 003383034E+>00(01/90206eV) occ=1.0>0 003290012E+>00(01.80953eV) occ=1.0>0 001772095E+>00(01/4.822eV) occ=1.0>0 -001454528E+>00(01-3.958eV) occ=1.0>0 illouin zone samnt op: 35 wet to 0.000160>0 k = 0.0004 2.-002 2.-002 > . = 0.000769 0-002662.-00435> orbis, egy Mies: 003590802E+000(01 90771eV) occ=1.0>0 002662143E+>00(01.7.244eV) occ=1.0>0 005080076E-010(01/10382eV) occ=1.0>0 -005460714E-010(01-10486eV) occ=1.0>0 illouin zone samnt op: 36 wet to 0.000160>0 k = 0.0004 2.5000 2.5002 > . = 0.0006140 -00001 0100108>l orbis, egy Mies: 003375597E+>00(01/90186eV) occ=1.0>0 003284877E+000(01 80939eV) occ=1.0>0 001781521E+>00(01/4.848eV) occ=1.0>0 -001456686E+>00(01-3.964eV) occ=1.0>0 illouin zone samnt op: 37 wet to 0.000160>0 k = 0.0002 2.5000 2.5002 > . = 0.0003070.0000 2.500217> orbis, egy Mies: 003903464E+>00(01100622eV) occ=1.0>0 003825068E+000(011004 9eV) occ=1.0>0 003815105E+>00(01100382eV) occ=1.0>0 -002392670E+>00(01-6.511eV) occ=1.0>0 illouin zone samnt op: 38 wet to 0.000160>0 k = 0.0000 2.5000 2.5002 > . = 0.0000 2.5000 2.500326> orbis, egy Mies: 004528466E+>00(01120323eV) occ=1.0>0 004528315E+>00(01120322eV) occ=1.0>0 003225464E+>00(01/80777eV) occ=1.0>0 -002529395E+>00(01-6.883eV) occ=1.0>0 illouin zone samnt op: 39 wet to 0.000160>0 k = 0.0002 2.5000 2.-002 > . = 0.0003070.0000 2.-00435> orbis, egy Mies: 004281505E+>00(0111.651eV) occ=1.0>0 002796413E+>00(01.7.6 9eV) occ=1.0>0 002453183E+>00(01.6.676eV) occ=1.0>0 -001852149E+>00(01-50040eV) occ=1.0>0 illouin zone samnt op: 40 wet to 0.000160>0 k = 0.0004 2.5000 2.-002 > . = 0.0006152.5000 2.-00544> orbis, egy Mies: 003586303E+>00(01/90759eV) occ=1.0>0 002664562E+000(01 7.251eV) occ=1.0>0 005054964E-010(01/10376eV) occ=1.0>0 -005413223E-010(01-10473eV) occ=1.0>0 illouin zone samnt op: 41 wet to 0.000160>0 k = 0.0004 2.-002 2.5002 > . = 0.000768 -00267 0100217> orbis, egy Mies: 002644202E+000(01 7.195eV) occ=1.0>0 001927752E+000(01/50246eV) occ=1.0>0 001283762E+>00(01/30493eV) occ=1.0>0 -003395263E-010(01-00924eV) occ=1.0>0 illouin zone samnt op: 42 wet to 0.000160>0 k = 0.0002 2.-002 2.5002 > . = 0.000461 0-002662.500326> orbis, egy Mies: 003383254E+>00(01/90206eV) occ=1.0>0 003289873E+>00(01/80952eV) occ=1.0>0 001772077E+000(01 4.822eV) occ=1.0>0 -001454618E+>00(01-3.958eV) occ=1.0>0 illouin zone samnt op: 43 wet to 0.000160>0 k = 0.0000 2.5002 2.-002 > . = 0.-00154 00002662.-00435> orbis, egy Mies: 004281373E+000(0111.650eV) occ=1.0>0 002796500E+>00(01.7.610eV) occ=1.0>0 002453263E+>00(01.6.676eV) occ=1.0>0 -001852207E+>00(01-50040eV) occ=1.0>0 illouin zone samnt op: 44 wet to 0.000160>0 k = 0.5002 2.5002 2.-002 > . = 0.000154 00002662.-00544> orbis, egy Mies: 003383024E+>00(01/90206eV) occ=1.0>0 003290030E+>00(01/80953eV) occ=1.0>0 001772087E+000(01 4.822eV) occ=1.0>0 -001454524E+>00(01-3.958eV) occ=1.0>0 illouin zone samnt op: 45 wet to 0.000160>0 k = 0.0004 2.5002 2.-002 > . = 0.000461 00002662.-00652> orbis, egy Mies: 002644315E+>00(01.7.196eV) occ=1.0>0 001927593E+>00(01/50245eV) occ=1.0>0 001283662E+>00(01/30493eV) occ=1.0>0 -003393619E-010(0.-00923eV) occ=1.0>0 illouin zone samnt op: 46 wet to 0.000160>0 k = 0.0004 2.-004 2.5002 > . = 0.000922 0-00533 0100326> orbis, egy Mies: 002644471E+>00(01.7.196eV) occ=1.0>0 001926237E+000(01/50242eV) occ=1.0>0 001292728E+>00(01.3.518eV) occ=1.0>0 -003485308E-010(0.-00948eV) occ=1.0>0 illouin zone samnt op: 47 wet to 0.000160>0 k = 0.-002 2.5004 2.-002 > . = 0.-00615 01005322.-00435> orbis, egy Mies: 003591024E+>00(01/90772eV) occ=1.0>0 002662026E+>00(01.7.244eV) occ=1.0>0 005079563E-010(01/10382eV) occ=1.0>0 -005461465E-010(01-10486eV) occ=1.0>0 illouin zone samnt op: 48 wet to 0.000160>0 k = 0.0000 2.5004 2.-002 > . = 0.-00308 01005322.-00544> orbis, egy Mies: 003586211E+>00(01/90759eV) occ=1.0>0 002664776E+>00(01.7.251eV) occ=1.0>0 005055619E-010(0./10376eV) occ=1.0>0 -005414586E-010(01-10473eV) occ=1.0>0 illouin zone samnt op: 49 wet to 0.000160>0 k = 0.0002 2.5004 2.-002 > . = 0.0000 2.5005322.-00652> orbis, egy Mies: 002644273E+000(01 7.195eV) occ=1.0>0 001927676E+>00(01.50246eV) occ=1.0>0 001283791E+>00(01/30493eV) occ=1.0>0 -0033944 2E-010(01-00924eV) occ=1.0>0 illouin zone samnt op: 50 wet to 0.000160>0 k = 0.0004 2.5004 2.-002 > . = 0.0003070.0005322.-00761> orbis, egy Mies: 002904785E+>00(01.7.904eV) occ=1.0>0 001747338E+000(01 4.755eV) occ=1.0>0 005663766E-010(01/10541eV) occ=1.0>0 003410058E-010(01/00928eV) occ=1.0>0 illouin zone samnt op: 51 wet to 0.000160>0 k = 0.0004 2.5004 2.5000 > . = 0.0003070.0005322.-00435> orbis, egy Mies: 002813102E+000(01 7.655eV) occ=1.0>0 002800182E+000(01 7.620eV) occ=1.0>0 001558645E+>00(01/4.241eV) occ=1.0>0 -007994811E-010(0.-20176eV) occ=1.0>0 illouin zone samnt op: 52 wet to 0.000160>0 k = 0.0002 2.5004 2.5000 > . = 0.0000 2.5005322.-00326> orbis, egy Mies: 003375527E+>00(01/90185eV) occ=1.0>0 003285083E+>00(01/80939eV) occ=1.0>0 001781398E+000(01 4.847eV) occ=1.0>0 -001456650E+>00(01-3.964eV) occ=1.0>0 illouin zone samnt op: 53 wet to 0.000160>0 k = 0.0000 2.5004 2.5000 > . = 0.-00308 01005322.-00218>l orbis, egy Mies: 004041482E+000(01100998eV) occ=1.0>0 004039037E+000(01100991eV) occ=1.0>0 008000469E-010(0./20177eV) occ=1.0>0 -001339205E+>00(01-3.644eV) occ=1.0>0 illouin zone samnt op: 54 wet to 0.000160>0 k = 0.-002 2.5004 2.5000 > . = 0.-00615 01005322.-00109> orbis, egy Mies: 003586194E+>00(01/90759eV) occ=1.0>0 002664793E+>00(01.7.251eV) occ=1.0>0 005055667E-010(0./10376eV) occ=1.0>0 -005414600E-010(01-10473eV) occ=1.0>0 illouin zone samnt op: 55 wet to 0.000160>0 k = 0.0004 2.-004 2.5000 > . = 0.000922 0-005320.0000 > orbis, egy Mies: 002893160E+>00(01.7.873eV) occ=1.0>0 001752323E+000(01 4.768eV) occ=1.0>0 005594891E-010(01/10522eV) occ=1.0>0 003527040E-010(01/00960eV) occ=1.0>0 illouin zone samnt op: 56 wet to 0.000160>0 k = 0.0004 2.5002 2.5000 > . = 0.000461 00002662.-00326> orbis, egy Mies: 003375496E+>00(01/90185eV) occ=1.0>0 003285085E+>00(01/80939eV) occ=1.0>0 001781407E+000(01 4.847eV) occ=1.0>0 -001456607E+>00(01-3.964eV) occ=1.0>0 illouin zone samnt op: 57 wet to 0.000160>0 k = 0.0002 2.5002 2.5000 > . = 0.000153 00002662.-00218>l orbis, egy Mies: 003903672E+000(01100623eV) occ=1.0>0 003824894E+>00(011004 8eV) occ=1.0>0 003815048E+000(01100381eV) occ=1.0>0 -002392635E+>00(01-6.511eV) occ=1.0>0 illouin zone samnt op: 58 wet to 0.000160>0 k = 0.0000 2.5002 2.5000 > . = 0.-00154 00002662.-00109> orbis, egy Mies: 004528501E+>00(01120323eV) occ=1.0>0 004528368E+000(01120322eV) occ=1.0>0 003225381E+>00(01/80777eV) occ=1.0>0 -002529408E+000(01-6.883eV) occ=1.0>0 illouin zone samnt op: 59 wet to 0.000160>0 k = 0.0002 2.-002 2.5000 > . = 0.000461 0-002662.5000 > orbis, egy Mies: 004281358E+>00(0111.650eV) occ=1.0>0 002796515E+>00(01.7.610eV) occ=1.0>0 002453268E+>00(01.6.676eV) occ=1.0>0 -001852209E+>00(01-50040eV) occ=1.0>0 illouin zone samnt op: 60 wet to 0.000160>0 k = 0.0004 2.-002 2.5000 > . = 0.000768 -002662.-00109> orbis, egy Mies: 003586156E+>00(01/90759eV) occ=1.0>0 002664728E+>00(01.7.251eV) occ=1.0>0 005055750E-010(0./10376eV) occ=1.0>0 -005413838E-010(01-10473eV) occ=1.0>0 illouin zone samnt op: 61 wet to 0.000160>0 k = 0.0004 2.5000 2.5000 > . = 0.0006152.5000 2.-00218>l orbis, egy Mies: 004041546E+000(01100998eV) occ=1.0>0 004038827E+000(01100990eV) occ=1.0>0 008000988E-010(0./20177eV) occ=1.0>0 -001339143E+>00(01-3.644eV) occ=1.0>0 illouin zone samnt op: 62 wet to 0.000160>0 k = 0.0002 2.5000 2.5000 > . = 0.0003070.0000 2.-00109> orbis, egy Mies: 004528463E+000(01120323eV) occ=1.0>0 004528314E+000(01120322eV) occ=1.0>0 003225469E+>00(01/80777eV) occ=1.0>0 -002529395E+>00(01-6.883eV) occ=1.0>0 illouin zone samnt op: 63 wet to 0.00008000 k = 0.0000 2.5000 2.5000 > . = 0.0000 2.5000 2.5000 > orbis, egy Mies: 005023453E+000(0113.670eV) occ=1.0>0 005023364E+>00(0113.669eV) occ=1.0>0 005023087E+000(0113.669eV) occ=1.0>0 -002943323E+000(01-8.0>9eV) occ=1.0>0 iTl BAND egy Minnn:1/-001140466686E+>2 === Sow Contamtes === = 000 E+000 = 000 E+000 Writing Crys lographic Informs File:./perm5/diamondfcc555.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm5/diamondfcc.movecs == Timing == cput lefw seconds prologue n: .100178888E+>1 maw loop n: .100131446E+01 epilogue n: .100342439E+>0 al n: .100344579E+>1 cput le/ptep: .100438154E-010000000(00000030 evaltion s,00000013 linesearches) T lefppant doing al nnnnptep FFTs :1/000852934E-010000284311E-02 dot products :1/000222163E+000000740542E-02 geodesic :1/000215144E+>00000717148E-02 ffm_dgemm :1/000 E+00/000 E+00 fmf_dgemm :1/000 E+00/000 E+00 m_diag ize :1/000 E+00/000 E+00 - m_tredq :1/000 E+00/000 E+00 - m_getdiags :1/000 E+00/000 E+00 - m_tqliq :1/000 E+00/000 E+00 - m_et srt :1/000 E+00/000 E+00 exchange correion :1/000103507E+>00100345023E-02 lo latpseudopotantials :1/000146866E-03.100489553E-05 non-lo latpseudopotantials :1/000788450E-010 00262817E-02 hartree potantials :1/000268888E-02/000896295E-04 )] - operact :1/000280499E-02/000934998E-04 structure factors : .100440884E-02/000146961E-03 phase factors :1/000 E+00/000 E+00 masking and packing :1/000828111E-010 00276037E-02 queue fft :1/0006561 E+00/000218700E-01 queue fft (ser pl) :1/000380206E+>0/000126735E-01 queue fft (message passing):1/000245386E+>0/000817954E-02 HFX potantial :1/000 E+00/000 E+00 qmmm LJ :1/000 E+00/000 E+00 qmmm residual Q :1/000 E+00/000 E+00 JOBJOB COMPLET Sat Sep 11 16:13:54:33g0 <<< Line search: ptep= 1.0> grad=-7.9D-05 hess=/201D-04 egy Mi= 01/-11.404667 mode=bracket new ptep= 0019 predicted egy Mi= 01/-11.404808 Step 2 Geometry "geometry" -> "geometry" Output coordtes esfw angstroms (s lae by./10889725989 al convert al a.u.) No Tag Charge X Y Z 1 C 60 000 000 000 2 C 60 0072365481000001025340804 0051170331 Lattice Pmeters os lattice vectors w angstroms (s lae by./10889725989 al convert al a.u.) a1= 0.02017000010254 000 1 > a2= 0.0000 10.020506 000 1 > a3= 0.00072400010254 2.046 > a= 020506 b= 020506 c= 020506 alpha= 59.961 beta= 59.961 gamma= 59.962 omega= 11.1 recipro latlattice vectors w a.u. b1= 0.010533 0-007670.0000 2> b2= 0.0000 2.5103270.0000 2> b3= 0.-005420.-005420.510626 > Atomic Mass C 120 ********************************************************** * * * NWPW BAND Culation * * * * [(dled Grassman/St/Stiefel manifold implemanton )] * * * * [ NorthWest Chemistry implemanton ] * * * * vers #1.1 2.501/31/03.1 * * * * Atpseudopotantial plane-e ba band structure program * * withillouin zone samsampling for optimizing crys s,0* * slabs,0and polymers.nnDevelopGraby.Eric J. Bylaska * * , Edoardo Apra,0and Patrick Nichols * * * ********************************************************** JOBJOB RTED Sat Sep 11 16:13:54:33g0 <<< ================ w put data ======================== llouiioun Z samVectors do not match! pseudopotantial is not correctly forms ted: C.cpp pseudopotantial is not correctly forms ted barablouiioun e sa: C.cpp Gegy s ed forms ted_filename: ./perm5/C.cpp .Error reading psi - baraunitcell - Ignored if the fouinwing pmeters o is set - set nwpw:psi_nolattice .true. .Error reading psi - baraunitcell - Ignored if the fouinwing pmeters o is set - set nwpw:psi_nolattice .true. .Error reading psi - baraunitcell - Ignored if the fouinwing pmeters o is set - set nwpw:psi_nolattice .true. w put psi filename:./perm5/diamondfcc.movecs Fixed i posin s: 100002 number of pro essors used: 4 pro essor grid : 10x 10x 4 pmetllel mapping : hilbert opn s: boundary condin s = periodic (vers 3) electr low = restricted exchange-correion = PBE96 (White0and Bird) pmeters oizon elemants w volved in the clupter: 1: C core charge:/4.0 lmax=2 commant n : Pmeters oized (J.Phys.Chem., vol 10 , pmge 6966) Hamma psp pseudpotantial type :1/00 highest angtior comp sant :1/02 lo latpotantial used :1/02 number of non-lo latprojecn s: 4 cutoff = 008 2.50085 2.50085 al charge:/.0000 atomic comp sin : C :1/2 number of electr s: low up= 01/4.0 low down= 01/4.0 (fourier space) number of orbis, s: low up= 01/01/4 low down= 01/01/4 (fourier space) supercell: lattice: a1= 0.04.1 10.0203690.0000 1 > a2= 0.0000 20.04.736 .0000 1 > a3= 0.010368 0203690.03.866 > recipro la: b1= 0.010533 00000 2.-005420> b2= 0.-007670.0103270.-005420> b3= 0.0000 2.5000 2.510626 > lattice: a=0.04.736 .0 b= 4.736 .0 c= 4.736 alpha= 59.961 beta= 59.961 gamma= 59.962 volume : 75.0 ewald summan : cut radius= 01/3.0 and 8 madelung= 1.79174704 blouin zone sa: number of e samnt ops: 63 wet to 0..00016 ks= 0.0004 2.5004 2.5004 2>, k= 0.0003062.500531 .100217> wet to 0..00016 ks= 0.0002 2.5004 2.5004 2>, k= 0.0000 2.500531 .100325> wet to 0..00016 ks= 0.0000 2.5004 2.5004 2>, k= 0.-003070.000531 0100433> wet to 0..00016 ks= 0.-002 2.5004 2.5004 2>, k= 0.-006130.000531 0100542> wet to 0..00016 ks= 0.-004 2.5004 2.5004 2>, k= 0.-0092 2.500531 .100650> wet to 0..00016 ks= 0.0004 2.5002 2.5004 2>, k= 0.00046 2.5002652.500325> wet to 0..00016 ks= 0.0002 2.5002 2.5004 2>, k= 0.000153 00002652.500433> wet to 0..00016 ks= 0.0000 2.5002 2.5004 2>, k= 0.-00153 00002652.500542> wet to 0..00016 ks= 0.-002 2.5002 2.5004 2>, k= 0.-0046 2.5002652.500650> wet to 0..00016 ks= 0.-004 2.5002 2.5004 2>, k= 0.-007662.5002652.500759> wet to 0..00016 ks= 0.0004 2.5000 2.5004 2>, k= 0.0006130.0000 2.500433> wet to 0..00016 ks= 0.0002 2.5000 2.5004 2>, k= 0.0003062.5000 2.500542> wet to 0..00016 ks= 0.0000 2.5000 2.5004 2>, k= 0.0000 2.5000 2.500650> wet to 0..00016 ks= 0.-002 2.5000 2.5004 2>, k= 0.-003070.0000 2.500759> wet to 0..00016 ks= 0.0004 2.5000 2.-004 2>, k= 0.0006130.0000 2.-00867> wet to 0..00016 ks= 0.0004 2.-002 2.5004 2>, k= 0.0007662.-002662.500542> wet to 0..00016 ks= 0.0002 2.-002 2.5004 2>, k= 0.00046 2.-002662.500650> wet to 0..00016 ks= 0.0000 2.-002 2.5004 2>, k= 0.000153 0-002662.500759> wet to 0..00016 ks= 0.0002 2.5002 2.-004 2>, k= 0.000153 00002662.-00867> wet to 0..00016 ks= 0.0004 2.5002 2.-004 2>, k= 0.00046 2.5002652.-00976> wet to 0..00016 ks= 0.0004 2.-004 2.5004 2>, k= 0.00092 2.-00531 .100650> wet to 0..00016 ks= 0.0002 2.-004 2.5004 2>, k= 0.0006130.-00531 .100759> wet to 0..00016 ks= 0.0000 2.5004 2.-004 2>, k= 0.-003070.000531 .-00867> wet to 0..00016 ks= 0.0002 2.5004 2.-004 2>, k= 0.0000 2.500531 .-00976> wet to 0..00016 ks= 0.0004 2.5004 2.-004 2>, k= 0.0003062.500531 .-1.084> wet to 0..00016 ks= 0.0004 2.5004 2.0002 2>, k= 0.0003062.500531 .-00109> wet to 0..00016 ks= 0.0002 2.5004 2.0002 2>, k= 0.0000 2.500531 .100000> wet to 0..00016 ks= 0.0000 2.5004 2.0002 2>, k= 0.-003070.000531 0100108>l wet to 0..00016 ks= 0.-002 2.5004 2.5002 2>, k= 0.-006130.000531 0100217> wet to 0..00016 ks= 0.-004 2.5004 2.5002 2>, k= 0.-0092 2.500531 .100325> wet to 0..00016 ks= 0.0004 2.5002 2.5002 2>, k= 0.00046 2.5002652.500000> wet to 0..00016 ks= 0.0002 2.5002 2.5002 2>, k= 0.000153 00002652.500108>l wet to 0..00016 ks= 0.0000 2.5002 2.5002 2>, k= 0.-00153 00002652.500217> wet to 0..00016 ks= 0.-002 2.5002 2.5002 2>, k= 0.-0046 2.5002652.500325> wet to 0..00016 ks= 0.0004 2.-002 2.-002 2>, k= 0.0007662.-002662.-00434> wet to 0..00016 ks= 0.0004 2.5000 2.5002 2>, k= 0.0006130.0000 2.500108>l wet to 0..00016 ks= 0.0002 2.5000 2.5002 2>, k= 0.0003062.5000 2.500217> wet to 0..00016 ks= 0.0000 2.5000 2.5002 2>, k= 0.0000 2.5000 2.500325> wet to 0..00016 ks= 0.0002 2.5000 2.-002 2>, k= 0.0003070.0000 2.-00434> wet to 0..00016 ks= 0.0004 2.5000 2.-002 2>, k= 0.0006130.0000 2.-00542> wet to 0..00016 ks= 0.0004 2.-002 2.5002 2>, k= 0.0007662.-002662.500217> wet to 0..00016 ks= 0.0002 2.-002 2.5002 2>, k= 0.00046 2.-002662.500325> wet to 0..00016 ks= 0.0000 2.5002 2.-002 2>, k= 0.-00153 00002662.-00434> wet to 0..00016 ks= 0.0002 2.5002 2.-002 2>, k= 0.000153 00002652.-00542> wet to 0..00016 ks= 0.0004 2.5002 2.-002 2>, k= 0.00046 2.5002652.-00650> wet to 0..00016 ks= 0.0004 2.-004 2.0002 2>, k= 0.00092 2.-00531 .100325> wet to 0..00016 ks= 0.-002 2.5004 2.-002 2>, k= 0.-006130.000531 0-00434> wet to 0..00016 ks= 0.0000 2.5004 2.-002 2>, k= 0.-003070.000531 0-00542> wet to 0..00016 ks= 0.0002 2.5004 2.-002 2>, k= 0.0000 2.500531 .-00650> wet to 0..00016 ks= 0.0004 2.5004 2.-002 2>, k= 0.0003062.500531 .-00759> wet to 0..00016 ks= 0.0004 2.5004 2.5000 2>, k= 0.0003062.500531 .-00434> wet to 0..00016 ks= 0.0002 2.5004 2.5000 2>, k= 0.0000 2.500531 .-00325> wet to 0..00016 ks= 0.0000 2.5004 2.5000 2>, k= 0.-003070.000531 0-00217> wet to 0..00016 ks= 0.-002 2.5004 2.5000 2>, k= 0.-006130.000531 0-00108>l wet to 0..00016 ks= 0.0004 2.-004 2.5000 2>, k= 0.00092 2.-00531 .100000> wet to 0..00016 ks= 0.0004 2.5002 2.5000 2>, k= 0.00046 2.5002652.-00325> wet to 0..00016 ks= 0.0002 2.5002 2.5000 2>, k= 0.000153 00002652.-00217> wet to 0..00016 ks= 0.0000 2.5002 2.5000 2>, k= 0.-00153 00002652.-00108>l wet to 0..00016 ks= 0.0002 2.-002 2.5000 2>, k= 0.00046 2.-002662.500000> wet to 0..00016 ks= 0.0004 2.-002 2.5000 2>, k= 0.0007662.-002662.-00108>l wet to 0..00016 ks= 0.0004 2.0000 2.5000 2>, k= 0.0006130.0000 2.-00217> wet to 0..00016 ks= 0.0002 2.5000 2.5000 2>, k= 0.0003070.0000 2.-00108>l wet to 0..00008 0ks= 0.0000 2.5000 2.5000 2>, k= 0.0000 2.5000 2.5000 > computon al grids: density cutoff= 7000 2.ffo 0.16x0.16x0.16(000001875 e bas000001875 per task) e bafnc 1 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 745 e bas00000 745 per task) e bafnc 2 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 750 e bas00000 750 per task) e bafnc 3 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 749 e bas00000 749 per task) e bafnc 4 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 738 e bas00000 738 per task) e bafnc 5 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 747 e bas00000 747 per task) e bafnc 6 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 750 e bas00000 750 per task) e bafnc 7 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 736 e bas00000 736 per task) e bafnc 8 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 750 e bas00000 750 per task) e bafnc 9 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 737 e bas00000 737 per task) e bafnc 10 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 737 e bas00000 737 per task) e bafnc 11 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 749 e bas00000 749 per task) e bafnc 12 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 750 e bas00000 750 per task) e bafnc 13 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 750 e bas00000 750 per task) e bafnc 14 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 747 e bas00000 747 per task) e bafnc 15 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 742 e bas00000 742 per task) e bafnc 16 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 738 e bas00000 738 per task) e bafnc 17 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 737 e bas00000 737 per task) e bafnc 18 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 747 e bas00000 747 per task) e bafnc 19 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 747 e bas00000 747 per task) e bafnc 20 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 737 e bas00000 737 per task) e bafnc 21 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 747 e bas00000 747 per task) e bafnc 22 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 737 e bas00000 737 per task) e bafnc 23 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 742 e bas00000 742 per task) e bafnc 24 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 737 e bas00000 737 per task) e bafnc 25 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 747 e bas00000 747 per task) e bafnc 26 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 750 e bas00000 750 per task) e bafnc 27 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 736 e bas00000 736 per task) e bafnc 28 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 750 e bas00000 750 per task) e bafnc 29 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 737 e bas00000 737 per task) e bafnc 30 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 737 e bas00000 737 per task) e bafnc 31 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 736 e bas00000 736 per task) e bafnc 32 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 738 e bas00000 738 per task) e bafnc 33 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 745 e bas00000 745 per task) e bafnc 34 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 750 e bas00000 750 per task) e bafnc 35 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 747 e bas00000 747 per task) e bafnc 36 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 750 e bas00000 750 per task) e bafnc 37 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 745 e bas00000 745 per task) e bafnc 38 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 737 e bas00000 737 per task) e bafnc 39 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 738 e bas00000 738 per task) e bafnc 40 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 747 e bas00000 747 per task) e bafnc 41 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 737 e bas00000 737 per task) e bafnc 42 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 750 e bas00000 750 per task) e bafnc 43 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 738 e bas00000 738 per task) e bafnc 44 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 750 e bas00000 750 per task) e bafnc 45 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 737 e bas00000 737 per task) e bafnc 46 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 737 e bas00000 737 per task) e bafnc 47 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 747 e bas00000 747 per task) e bafnc 48 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 747 e bas00000 747 per task) e bafnc 49 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 737 e bas00000 737 per task) e bafnc 50 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 738 e bas00000 738 per task) e bafnc 51 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 749 e bas00000 749 per task) e bafnc 52 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 750 e bas00000 750 per task) e bafnc 53 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 750 e bas00000 750 per task) e bafnc 54 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 747 e bas00000 747 per task) e bafnc 55 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 742 e bas00000 742 per task) e bafnc 56 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 750 e bas00000 750 per task) e bafnc 57 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 745 e bas00000 745 per task) e bafnc 58 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 737 e bas00000 737 per task) e bafnc 59 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 738 e bas00000 738 per task) e bafnc 60 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 747 e bas00000 747 per task) e bafnc 61 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 750 e bas00000 750 per task) e bafnc 62 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 737 e bas00000 737 per task) e bafnc 63 cutoff= 3500 2.ffo 0.16x0.16x0.16(00000 725 e bas00000 725 per task) techni latpmeters os: t lefptep= 5.80 ficticious mass= 0400000.0 tolerance=.100E-06 (egy Mi) 0.100E-06 (density) maximum iperan s = 10 2(0./10 ingy 10 outy ) = egy Minculation = ======== dled Grassman/Stn lmbfgs iperan ======== JOBITERATION RTED Sat Sep 11 16:13:54:35g0 <<< iper Egy MinnnnnnnnnDeltaEnnnnnnnDeltaRho 1 2.5-001140475118E+>2 2.-0026929E-06 0.99696E-05 2 2.5-001140475150E+>2 2.-0065869E-07 0.15318E-08 *** tolerance ok. iperan permtes ed. JOBITERATION END Sat Sep 11 16:13:54:36g0 <<< ============= summary of results ================= number of electr s: low up= 01/4.0 0 2.down= 01/4.0 0 2(relatspace) al egy Minnnn:1/-001140475150E+>2 ( 2.-0057024E+>1/ ) al orbis, egy My: .1001339656953E+010(0./00033491E+>0/electr ) hartree egy Minnnn:1/ 0.9594895572E+000(01.00023987E+00/electr ) exc-corr egy Minnnn:1/-003580548984E+010(0./-0089514E+00/electr ) )] - egy Minnnn:1/-001287265719E+>2 ( 2.-0064363E+01/ ) K.S. kinetic egy Min:1/0008219489135E+>10(0./00020549E+01/electr ) K.S. V_l egy Minnnn:1/-001557816173E+02 ( 2.-0038945E+>1/electr ) K.S. V_nl egy Minnnn:1/-009978972933E-010(01/-0024947E-01/electr ) K.S. V_Hart egy Minn: .1001918979114E+>10(0./00047974E+00/electr ) K.S. V_xc egy Minnnn:1/-004668287273E+010(0./-0011671E+>1/electr ) K.S. V_so egy Minnnn:1/ 0.0000000000E+000(01.00000000E+00/electr ) Vir pl Coefficiant :1/-002241898409E+>1 illouin zone samnt op: 1 wet to 0.000160>0 k = 0.0004 2.5004 2.5004 > . = 0.0003062.500531 .100217> orbis, egy Mies: 004008547E+000(011009 8eV) occ=1.0>0 004008498E+000(011009 8eV) occ=1.0>0 007726396E-010(0./20102eV) occ=1.0>0 -001363265E+>00(01-3.710eV) occ=1.0>0 illouin zone samnt op: 2 wet to 0.000160>0 k = 0.0002 2.5004 2.5004 > . = 0.0000 2.500531 .100325> orbis, egy Mies: 003350259E+>00(01.90117eV) occ=1.0>0 003252326E+>00(01.8085 eV) occ=1.0>0 001745186E+>00(01 4.749eV) occ=1.0>0 -001476794E+>00(01-4.019eV) occ=1.0>0 illouin zone samnt op: 3 wet to 0.000160>0 k = 0.0000 2.5004 2.5004 > . = 0.-003070.000531 0100433> orbis, egy Mies: 002779302E+000(01 7.563eV) occ=1.0>0 002775015E+>00(01.7.551eV) occ=1.0>0 001525838E+000(01 4.152eV) occ=1.0>0 -008207694E-010(01-20233eV) occ=1.0>0 illouin zone samnt op: 4 wet to 0.000160>0 k = 0.-002 2.5004 2.5004 > . = 0.-006130.000531 0100542> orbis, egy Mies: 002870779E+>00(01.7.812eV) occ=1.0>0 001727008E+000(01 4.699eV) occ=1.0>0 005364861E-010(01/10460eV) occ=1.0>0 003156845E-010(01000859eV) occ=1.0>0 illouin zone samnt op: 5 wet to 0.000160>0 k = 0.-004 2.5004 2.5004 > . = 0.-0092 2.500531 .100650> orbis, egy Mies: 003557267E+>00(01/90680eV) occ=1.0>0 002635835E+>00(01.7.173eV) occ=1.0>0 004854557E-010(0./10321eV) occ=1.0>0 -005752820E-010(01-10565eV) occ=1.0>0 illouin zone samnt op: 6 wet to 0.000160>0 k = 0.0004 2.5002 2.5004 > . = 0.00046 2.5002652.500325> orbis, egy Mies: 003350266E+>00(01.90117eV) occ=1.0>0 003252333E+>00(01.8085 eV) occ=1.0>0 001745175E+>00(01 4.749eV) occ=1.0>0 -001476791E+>00(01-4.019eV) occ=1.0>0 illouin zone samnt op: 7 wet to 0.000160>0 k = 0.0002 2.5002 2.5004 > . = 0.000153 00002652.500433> orbis, egy Mies: 004244245E+>00(0111.549eV) occ=1.0>0 002762339E+>00(01.7.517eV) occ=1.0>0 002421490E+000(01.6.589eV) occ=1.0>0 -001871322E+>00(01-50092eV) occ=1.0>0 illouin zone samnt op: 8 wet to 0.000160>0 k = 0.0000 2.5002 2.5004 > . = 0.-00153 00002652.500542> orbis, egy Mies: 003345955E+>00(01.90105eV) occ=1.0>0 003250989E+>00(01/80846eV) occ=1.0>0 001748748E+000(01 4.759eV) occ=1.0>0 -001475287E+>00(01-4.014eV) occ=1.0>0 illouin zone samnt op: 9 wet to 0.000160>0 k = 0.-002 2.5002 2.5004 > . = 0.-0046 2.5002652.500650> orbis, egy Mies: 002616436E+>00(01.7.120eV) occ=1.0>0 001902599E+>00(01/50177eV) occ=1.0>0 001254931E+>00(01/30415eV) occ=1.0>0 -003667961E-010(01-00998eV) occ=1.0>0 illouin zone samnt op: 10 wet to 0.000160>0 k = 0.-004 2.5002 2.5004 > . = 0.-007662.5002652.500759> orbis, egy Mies: 002616525E+>00(01.7.120eV) occ=1.0>0 001902170E+>00(01/50176eV) occ=1.0>0 001257857E+>00(01/30423eV) occ=1.0>0 -003697986E-010(01-10006eV) occ=1.0>0 illouin zone samnt op: 11 wet to 0.000160>0 k = 0.0004 2.5000 2.5004 > . = 0.0006130.0000 2.500433> orbis, egy Mies: 002779316E+000(01 7.563eV) occ=1.0>0 002774999E+>00(01.7.551eV) occ=1.0>0 001525839E+000(01 4.152eV) occ=1.0>0 -008207686E-010(01-20233eV) occ=1.0>0 illouin zone samnt op: 12 wet to 0.000160>0 k = 0.0002 2.5000 2.5004 > . = 0.0003062.5000 2.500542> orbis, egy Mies: 003345946E+>00(01.90105eV) occ=1.0>0 003250985E+>00(01/80846eV) occ=1.0>0 001748759E+000(01 4.759eV) occ=1.0>0 -001475289E+>00(01-4.014eV) occ=1.0>0 illouin zone samnt op: 13 wet to 0.000160>0 k = 0.0000 2.5000 2.5004 > . = 0.0000 2.5000 2.500650> orbis, egy Mies: 004004605E+>00(01100897eV) occ=1.0>0 004004127E+000(01100896eV) occ=1.0>0 007752636E-010(0./20110eV) occ=1.0>0 -001360128E+>00(01-3.701eV) occ=1.0>0 illouin zone samnt op: 14 wet to 0.000160>0 k = 0.-002 2.5000 2.5004 > . = 0.-003070.0000 2.500759> orbis, egy Mies: 003553877E+>00(01/90671eV) occ=1.0>0 002633327E+>00(01/7.166eV) occ=1.0>0 004851109E-010(0./10320eV) occ=1.0>0 -005698997E-010(01-10551eV) occ=1.0>0 illouin zone samnt op: 15 wet to 0.000160>0 k = 0.0004 2.5000 2.-004 > . = 0.0006130.0000 2.-00867> orbis, egy Mies: 002866538E+>00(01.7.80 eV) occ=1.0>0 001728689E+000(01 4.704eV) occ=1.0>0 005342421E-010(01/10454eV) occ=1.0>0 003194989E-010(01000869eV) occ=1.0>0 illouin zone samnt op: 16 wet to 0.000160>0 k = 0.0004 2.-002 2.5004 > . = 0.0007662.-002662.500542> orbis, egy Mies: 002870791E+>00(01.7.812eV) occ=1.0>0 001727002E+000(01 4.699eV) occ=1.0>0 005364946E-010(01/10460eV) occ=1.0>0 003156722E-010(01000859eV) occ=1.0>0 illouin zone samnt op: 17 wet to 0.000160>0 k = 0.0002 2.-002 2.5004 > . = 0.00046 2.-002662.500650> orbis, egy Mies: 002616437E+>00(01.7.120eV) occ=1.0>0 001902597E+>00(01/50177eV) occ=1.0>0 001254940E+>00(01/30415eV) occ=1.0>0 -003668058E-010(01-00998eV) occ=1.0>0 illouin zone samnt op: 18 wet to 0.000160>0 k = 0.0000 2.-002 2.5004 > . = 0.000153 0-002662.500759> orbis, egy Mies: 003553883E+>00(01/90671eV) occ=1.0>0 002633323E+>00(01/7.166eV) occ=1.0>0 004851132E-010(0./10320eV) occ=1.0>0 -005699047E-010(01-10551eV) occ=1.0>0 illouin zone samnt op: 19 wet to 0.000160>0 k = 0.0002 2.5002 2.-004 > . = 0.000153 00002662.-00867> orbis, egy Mies: 003555246E+>00(01.90674eV) occ=1.0>0 002632562E+>00(01/7.164eV) occ=1.0>0 004859222E-010(0./10322eV) occ=1.0>0 -005714204E-010(01-10555eV) occ=1.0>0 illouin zone samnt op: 20 wet to 0.000160>0 k = 0.0004 2.5002 2.-004 > . = 0.00046 2.5002652.-00976> orbis, egy Mies: 002616513E+>00(01.7.120eV) occ=1.0>0 001902197E+>00(01/50176eV) occ=1.0>0 001257869E+>00(01/30423eV) occ=1.0>0 -003697961E-010(01-10006eV) occ=1.0>0 illouin zone samnt op: 21 wet to 0.000160>0 k = 0.0004 2.-004 2.5004 > . = 0.0009202.-00531 .100650> orbis, egy Mies: 003557270E+>00(01/90680eV) occ=1.0>0 002635833E+>00(01.7.173eV) occ=1.0>0 004854588E-010(0./10321eV) occ=1.0>0 -005752874E-010(01-10565eV) occ=1.0>0 illouin zone samnt op: 22 wet to 0.000160>0 k = 0.0002 2.-004 2.5004 > . = 0.0006130.-00531 .100759> orbis, egy Mies: 002616525E+>00(01.7.120eV) occ=1.0>0 001902169E+>00(01/50176eV) occ=1.0>0 001257867E+>00(01/30423eV) occ=1.0>0 -003698097E-010(01-10006eV) occ=1.0>0 illouin zone samnt op: 23 wet to 0.000160>0 k = 0.0000 2.5004 2.-004 > . = 0.-003070.000531 0-00867> orbis, egy Mies: 002866553E+>00(01.7.80 eV) occ=1.0>0 001728683E+000(01 4.704eV) occ=1.0>0 005342486E-010(01/10454eV) occ=1.0>0 003194851E-010(01000869eV) occ=1.0>0 illouin zone samnt op: 24 wet to 0.000160>0 k = 0.5002 2.5004 2.-004 > . = 0.0000 2.500531 .-00976> orbis, egy Mies: 002616512E+>00(01.7.120eV) occ=1.0>0 001902197E+>00(01/50176eV) occ=1.0>0 001257869E+>00(01/30423eV) occ=1.0>0 -003697966E-010(01-10006eV) occ=1.0>0 illouin zone samnt op: 25 wet to 0.000160>0 k = 0.0004 2.5004 2.-004 > . = 0.0003062.500531 .-1.084> orbis, egy Mies: 003557218E+>00(01/90680eV) occ=1.0>0 002635884E+>00(01.7.173eV) occ=1.0>0 004854701E-010(0./10321eV) occ=1.0>0 -005752865E-010(01-10565eV) occ=1.0>0 illouin zone samnt op: 26 wet to 0.000160>0 k = 0.0004 2.5004 2.5002 > . = 0.0003062.500531 .-00109> orbis, egy Mies: 003350213E+>00(01/90116eV) occ=1.0>0 003252369E+>00(01/8085 eV) occ=1.0>0 001745179E+000(01 4.749eV) occ=1.0>0 -001476779E+>00(01-4.019eV) occ=1.0>0 illouin zone samnt op: 27 wet to 0.000160>0 k = 0.0002 2.5004 2.5002 > . = 0.0000 2.500531 . 000 > orbis, egy Mies: 004244291E+>00(0111.549eV) occ=1.0>0 002762292E+000(01 7.517eV) occ=1.0>0 002421479E+000(01 6.589eV) occ=1.0>0 -001871322E+>00(01-50092eV) occ=1.0>0 illouin zone samnt op: 28 wet to 0.000160>0 k = 0.0000 2.5004 2.5002 > . = 0.-003070.000531 0100108>l orbis, egy Mies: 003345966E+>00(01.90105eV) occ=1.0>0 003250987E+>00(01/80846eV) occ=1.0>0 001748746E+>00(01 4.759eV) occ=1.0>0 -001475300E+000(01-4.015eV) occ=1.0>0 illouin zone samnt op: 29 wet to 0.000160>0 k = 0.-002 2.5004 2.5002 > . = 0.-006130.000531 0100217> orbis, egy Mies: 002616424E+>00(01.7.120eV) occ=1.0>0 001902622E+>00(01/50177eV) occ=1.0>0 001254969E+>00(01/30415eV) occ=1.0>0 -003668199E-010(01-00998eV) occ=1.0>0 illouin zone samnt op: 30 wet to 0.000160>0 k = 0.-004 2.5004 2.5002 > . = 0.-0092 2.500531 .100325> orbis, egy Mies: 002616542E+>00(01.7.120eV) occ=1.0>0 001902153E+>00(01.50176eV) occ=1.0>0 001257865E+>00(01/30423eV) occ=1.0>0 -003697763E-010(01-10006eV) occ=1.0>0 illouin zone samnt op: 31 wet to 0.000160>0 k = 0.0004 2.5002 2.5002 > . = 0.00046 2.5002652.500000> orbis, egy Mies: 004244289E+000(0111.549eV) occ=1.0>0 002762298E+000(01 7.517eV) occ=1.0>0 002421475E+000(01 6.589eV) occ=1.0>0 -001871317E+>00(01-50092eV) occ=1.0>0 illouin zone samnt op: 32 wet to 0.000160>0 k = 0.0002 2.5002 2.5002 > . = 0.000153 00002652.500108>l orbis, egy Mies: 004491874E+000(01120223eV) occ=1.0>0 004491797E+>00(01120223eV) occ=1.0>0 003183838E+000(01 8.664eV) occ=1.0>0 -002543582E+>00(01-60921eV) occ=1.0>0 illouin zone samnt op: 33 wet to 0.000160>0 k = 0.0000 2.5002 2.5002 > . = 0.-00153 00002652.500217> orbis, egy Mies: 003861 9E+000(01100506eV) occ=1.0>0 003785904E+>00(01100302eV) occ=1.0>0 003782701E+>00(01100293eV) occ=1.0>0 -002406457E+>00(01-6.548eV) occ=1.0>0 illouin zone samnt op: 34 wet to 0.000160>0 k = 0.-002 2.5002 2.5002 > . = 0.-0046 2.5002652.500325> orbis, egy Mies: 003348417E+>00(01/90112eV) occ=1.0>0 003252586E+>00(01.80851eV) occ=1.0>0 001745670E+>00(01/4.750eV) occ=1.0>0 -001474608E+000(01-4.013eV) occ=1.0>0 illouin zone samnt op: 35 wet to 0.000160>0 k = 0.0004 2.-002 2.-002 > . = 0.0007662.-002662.-00434> orbis, egy Mies: 003555300E+000(01.90675eV) occ=1.0>0 002632521E+>00(01.7.164eV) occ=1.0>0 004859068E-010(0./10322eV) occ=1.0>0 -005714263E-010(01-10555eV) occ=1.0>0 illouin zone samnt op: 36 wet to 0.000160>0 k = 0.0004 2.5000 2.5002 > . = 0.0006130.0000 2.500108>l orbis, egy Mies: 003345950E+>00(01.90105eV) occ=1.0>0 003250984E+>00(01/80846eV) occ=1.0>0 001748758E+000(01 4.759eV) occ=1.0>0 -001475295E+>00(01-4.015eV) occ=1.0>0 illouin zone samnt op: 37 wet to 0.000160>0 k = 0.0002 2.5000 2.5002 > . = 0.0003062.5000 2.500217> orbis, egy Mies: 003861 10E+000(01100506eV) occ=1.0>0 003785915E+>00(01100302eV) occ=1.0>0 003782690E+>00(01100293eV) occ=1.0>0 -002406457E+>00(01-6.548eV) occ=1.0>0 illouin zone samnt op: 38 wet to 0.000160>0 k = 0.0000 2.5000 2.5002 > . = 0.0000 2.5000 2.500325> orbis, egy Mies: 004489618E+>00(01120217eV) occ=1.0>0 004489203E+>00(01120216eV) occ=1.0>0 003188383E+000(01 8.676eV) occ=1.0>0 -002542901E+>00(01-60920eV) occ=1.0>0 illouin zone samnt op: 39 wet to 0.000160>0 k = 0.0002 2.5000 2.-002 > . = 0.0003070.0000 2.-00434> orbis, egy Mies: 004242990E+>00(0111.546eV) occ=1.0>0 002764273E+000(01 7.522eV) occ=1.0>0 002420544E+000(01 6.587eV) occ=1.0>0 -001869904E+>00(01-50088eV) occ=1.0>0 illouin zone samnt op: 40 wet to 0.000160>0 k = 0.0004 2.5000 2.-002 > . = 0.0006130.0000 2.-00542> orbis, egy Mies: 003553883E+>00(01/90671eV) occ=1.0>0 002633336E+>00(01.7.166eV) occ=1.0>0 004851100E-010(0./10320eV) occ=1.0>0 -005699102E-010(01-10551eV) occ=1.0>0 illouin zone samnt op: 41 wet to 0.000160>0 k = 0.0004 2.-002 2.5002 > . = 0.0007662.-002662.500217> orbis, egy Mies: 002616424E+>00(01.7.120eV) occ=1.0>0 001902622E+>00(01/50177eV) occ=1.0>0 001254969E+>00(01/30415eV) occ=1.0>0 -003668194E-010(01-00998eV) occ=1.0>0 illouin zone samnt op: 42 wet to 0.000160>0 k = 0.0002 2.-002 2.5002 > . = 0.00046 2.-002662.500325> orbis, egy Mies: 003348431E+>00(01/90112eV) occ=1.0>0 003252592E+000(01 80851eV) occ=1.0>0 001745657E+>00(01/4.750eV) occ=1.0>0 -001474613E+>00(01-4.013eV) occ=1.0>0 illouin zone samnt op: 43 wet to 0.000160>0 k = 0.0000 2.5002 2.-002 > . = 0.-00153 00002662.-00434> orbis, egy Mies: 004242994E+>00(0111.546eV) occ=1.0>0 002764265E+000(01 7.522eV) occ=1.0>0 002420547E+000(01 6.587eV) occ=1.0>0 -001869908E+>00(01-50088eV) occ=1.0>0 illouin zone samnt op: 44 wet to 0.000160>0 k = 0.5002 2.5002 2.-002 > . = 0.000153 00002652.-00542> orbis, egy Mies: 003348366E+>00(01.90111eV) occ=1.0>0 003252630E+000(01 80851eV) occ=1.0>0 001745665E+>00(01/4.750eV) occ=1.0>0 -001474587E+>00(01-4.013eV) occ=1.0>0 illouin zone samnt op: 45 wet to 0.000160>0 k = 0.0004 2.5002 2.-002 > . = 0.00046 2.5002652.-00650> orbis, egy Mies: 002616453E+>00(01.7.120eV) occ=1.0>0 001902582E+>00(01/50177eV) occ=1.0>0 001254939E+>00(01/30415eV) occ=1.0>0 -003667732E-010(0.-00998eV) occ=1.0>0 illouin zone samnt op: 46 wet to 0.000160>0 k = 0.0004 2.-004 2.5002 > . = 0.00092 2.-00531 .100325> orbis, egy Mies: 002616542E+>00(01.7.120eV) occ=1.0>0 001902152E+>00(01/50176eV) occ=1.0>0 001257876E+>00(01/30423eV) occ=1.0>0 -003697868E-010(0.-10006eV) occ=1.0>0 illouin zone samnt op: 47 wet to 0.000160>0 k = 0.-002 2.5004 2.-002 > . = 0.-006130.000531 0-00434> orbis, egy Mies: 003555311E+>00(01/90675eV) occ=1.0>0 002632531E+>00(01.7.164eV) occ=1.0>0 004859083E-010(0./10322eV) occ=1.0>0 -005714451E-010(01-10555eV) occ=1.0>0 illouin zone samnt op: 48 wet to 0.000160>0 k = 0.0000 2.5004 2.-002 > . = 0.-003070.000531 0-00542> orbis, egy Mies: 003553895E+>00(01/90671eV) occ=1.0>0 002633344E+>00(01.7.166eV) occ=1.0>0 004851107E-010(0./10320eV) occ=1.0>0 -005699286E-010(01-10551eV) occ=1.0>0 illouin zone samnt op: 49 wet to 0.000160>0 k = 0.0002 2.5004 2.-002 > . = 0.0000 2.500531 .-00650> orbis, egy Mies: 002616453E+>00(01.7.120eV) occ=1.0>0 001902580E+>00(01/50177eV) occ=1.0>0 001254949E+>00(01/30415eV) occ=1.0>0 -003667835E-010(0.-00998eV) occ=1.0>0 illouin zone samnt op: 50 wet to 0.000160>0 k = 0.0004 2.5004 2.-002 > . = 0.0003062.500531 .-00759> orbis, egy Mies: 002870722E+>00(01.7.812eV) occ=1.0>0 001726998E+000(01 4.699eV) occ=1.0>0 005365247E-010(01/10460eV) occ=1.0>0 003157225E-010(01000859eV) occ=1.0>0 illouin zone samnt op: 51 wet to 0.000160>0 k = 0.0004 2.5004 2.5000 > . = 0.0003062.500531 .-00434> orbis, egy Mies: 002779248E+000(01 7.563eV) occ=1.0>0 002774983E+000(01 7.551eV) occ=1.0>0 001525897E+>00(01/4.152eV) occ=1.0>0 -008207357E-010(0.-20233eV) occ=1.0>0 illouin zone samnt op: 52 wet to 0.000160>0 k = 0.0002 2.5004 2.5000 > . = 0.0000 2.500531 .-00325> orbis, egy Mies: 003345933E+>00(01/90105eV) occ=1.0>0 003251039E+>00(01/80847eV) occ=1.0>0 001748723E+000(01 4.759eV) occ=1.0>0 -001475281E+>00(01-4.014eV) occ=1.0>0 illouin zone samnt op: 53 wet to 0.000160>0 k = 0.0000 2.5004 2.5000 > . = 0.-003070.000531 0-00217> orbis, egy Mies: 004004592E+000(01100897eV) occ=1.0>0 004004186E+>00(01100896eV) occ=1.0>0 007752474E-010(01/20110eV) occ=1.0>0 -001360147E+000(01-3.701eV) occ=1.0>0 illouin zone samnt op: 54 wet to 0.000160>0 k = 0.-002 2.5004 2.5000 > . = 0.-006130.000531 0-00108>l orbis, egy Mies: 003553854E+>00(01/90671eV) occ=1.0>0 002633389E+>00(01.7.166eV) occ=1.0>0 004851295E-010(0./10320eV) occ=1.0>0 -005699412E-010(01-10551eV) occ=1.0>0 illouin zone samnt op: 55 wet to 0.000160>0 k = 0.0004 2.-004 2.5000 > . = 0.00092 2.-00531 .100000> orbis, egy Mies: 002866517E+>00(01.7.80 eV) occ=1.0>0 001728664E+000(01 4.704eV) occ=1.0>0 005342993E-010(01/10454eV) occ=1.0>0 003195025E-010(01000869eV) occ=1.0>0 illouin zone samnt op: 56 wet to 0.000160>0 k = 0.0004 2.5002 2.5000 > . = 0.00046 2.5002652.-00325> orbis, egy Mies: 003345927E+>00(01/90105eV) occ=1.0>0 003251040E+>00(01/80847eV) occ=1.0>0 001748724E+000(01 4.759eV) occ=1.0>0 -001475274E+>00(01-4.014eV) occ=1.0>0 illouin zone samnt op: 57 wet to 0.000160>0 k = 0.0002 2.5002 2.5000 > . = 0.000153 00002652.-00217> orbis, egy Mies: 003861 63E+>00(01100507eV) occ=1.0>0 003785865E+>00(01100302eV) occ=1.0>0 003782679E+000(01100293eV) occ=1.0>0 -002406448E+000(01-6.548eV) occ=1.0>0 illouin zone samnt op: 58 wet to 0.000160>0 k = 0.0000 2.5002 2.5000 > . = 0.-00153 00002652.-00108>l orbis, egy Mies: 004489662E+>00(01120217eV) occ=1.0>0 004489188E+>00(01120216eV) occ=1.0>0 003188355E+>00(01/80676eV) occ=1.0>0 -002542905E+000(01-6.920eV) occ=1.0>0 illouin zone samnt op: 59 wet to 0.000160>0 k = 0.0002 2.-002 2.5000 > . = 0.00046 2.-002662.500000> orbis, egy Mies: 004242954E+>00(0111.546eV) occ=1.0>0 002764297E+>00(01.7.522eV) occ=1.0>0 002420567E+000(01 6.587eV) occ=1.0>0 -001869921E+>00(01-50088eV) occ=1.0>0 illouin zone samnt op: 60 wet to 0.000160>0 k = 0.0004 2.-002 2.5000 > . = 0.0007662.-002662.-00108>l orbis, egy Mies: 003553847E+>00(01/90671eV) occ=1.0>0 002633378E+>00(01.7.166eV) occ=1.0>0 004851311E-010(0./10320eV) occ=1.0>0 -005699279E-010(01-10551eV) occ=1.0>0 illouin zone samnt op: 61 wet to 0.000160>0 k = 0.0004 2.5000 2.5000 > . = 0.0006130.0000 2.-00217> orbis, egy Mies: 004004578E+000(01100897eV) occ=1.0>0 004004174E+>00(01100896eV) occ=1.0>0 007752567E-010(01/20110eV) occ=1.0>0 -001360136E+>00(01-3.701eV) occ=1.0>0 illouin zone samnt op: 62 wet to 0.000160>0 k = 0.0002 2.5000 2.5000 > . = 0.0003070.0000 2.-00108>l orbis, egy Mies: 004489654E+>00(01120217eV) occ=1.0>0 004489179E+000(01120216eV) occ=1.0>0 003188371E+>00(01/80676eV) occ=1.0>0 -002542903E+000(01-6.920eV) occ=1.0>0 illouin zone samnt op: 63 wet to 0.000080>0 k = 0.0000 2.5000 2.5000 > . = 0.0000 2.5000 2.5000 >l orbis, egy Mies: 004980220E+>00(01130552eV) occ=1.0>0 004980187E+>00(01130552eV) occ=1.0>0 004980025E+>00(01130551eV) occ=1.0>0 -002954588E+>00(01-8.040eV) occ=1.0>0 iTl BAND egy Minnn:1/-001140475150E+>2 === Sow Contamtes === = 000 E+>00 = 000 E+>00 ======================== =assmdiant culation = ======================== Transion force removed:0(01/ 000 01/ 000 01/ 000 ) ============= I ssmdiants ================= I Posin s: 1 C (01/ 000 01/ 000 01/ 000 ) - fixed 2 C (01/ 1036751 203686 01/ 0096698 ) - fixed I Forces: 1 C (01/ 000 01/ 000 01/ 000 ) 2 C (01/ 000 01/ 000 01/ 000 ) C.O.M. (01/ 000 01/ 000 01/ 000 ) =============================================== |F| = 000 E+>0 |F|/n = 000 E+>0 max|Fatom|= 000 E+>00(0100000 eV/Angstrom) pseudopotant pl is not correctly formatted: C.cpp2 pseudopotant pl is not correctly formatted-bad blouiiouone sa: C.cpp2 Gegy s ed formatted_stress_filename: ./perm5/C.cpp2 ====================== =aStress culation = ====================== ============= ke ============== S = (010-1033674 0100066878 0100000 29 ) (01/ 000 48010-101574 01/ 000 49 ) (01/ 004729201/ 0047291010-1041793 ) =================================================== |S| = 0024559E+>1 pressure = -013 E+>1 au = -0384E+>3 Mbar = -0384E+>5 GPa = -0379E+09 atm ====================== =aStress culation = ====================== ============= coulomb ============== S = (010-000781 01/ 000392 2.5 000 10 ) (01/ 000 17010-000675501/ 000 170) (01/ 000277201/ 000277201/-0008288 ) =================================================== |S| = 0014355E+>0 pressure = -0762E-010au = -0224E+02 Mbar = -0224E+04 GPa = -0221E+>8 atm ====================== =aStress culation = ====================== ============= lo lat============== S = (010 000517601/-0002651 -000 410) (01/-000 7201/ 000444601/-000 710) (01/-000187401/-000187401/ 0005506 ) =================================================== |S| = 0095360E-01 pressure = 00504E-010au = 00148E+02 Mbar = 00148E+04 GPa = 00146E+>8 atm ====================== =aStress culation = ====================== ============= nonlo lat============== S = (010 000477401/-000239001/-000 02 ) (01/-000 0401/ 000413201/-000 040) (01/-000169001/-000169001/ 0005064 ) =================================================== |S| = 0087715E-01 pressure = 00466E-010au = 00137E+>2 Mbar = 00137E+>4 GPa = 00135E+>8 atm ====================== =aStress culation = ====================== ============= xc1t============== S = (010 002710001/-001355601/-000 040) (01/-0000 7010 002346601/-0000 70) (01/-000958601/-000958601/ 0028746 ) =================================================== |S| = 0049789E+>0 pressure = 00264E+>00au = 00778E+02 Mbar = 00778E+04 GPa = 00768E+>8 atm ====================== =aStress culation = ====================== ============= xct============== S = (010 002710001/-001355601/-000 040) (01/-0000 7010 002346601/-0000 70) (01/-000958601/-000958601/ 0028746 ) =================================================== |S| = 0049789E+>0 pressure = 00264E+>00au = 00778E+02 Mbar = 00778E+04 GPa = 00768E+>8 atm ====================== =aStress culation = ====================== ============= ewaldt============== S = (010 100463301/-005228701/ 000 19 ) (01/ 000 3401/ 009063201/ 000 32 ) (01/-003697401/-003697401/ 1010973 ) =================================================== |S| = 0019221E+>1 pressure = 00102E+010au = 00300E+03 Mbar = 00300E+05 GPa = 00296E+09 atm ====================== =aStress culation = ====================== ============= al gsmdiant ============== S = (010 000 199 1/-0000 8601/ 0000 9 ) (01/ 000 1601/ 000018101/ 000 160) (01/-0000 6001/-0000 6001/ 000 208 ) =================================================== |S| = 0036161E-02 pressure = 00196E-020au = 00576E+>00Mbar = 00576E+>2 GPa = 00569E+>6 atm dE/da = 01/ 0000180 dE/db = 01/ 0000181 dE/dc = 01/ 0000180 dE/dalpha = 01/ 0000371 dE/dbeta = 01/ 0000303 dE/dgamma = 01/ 0000254 ====================== =aStress culation = ====================== ============= Intern Stress Tensor ============== S = (010-0000011 -000 0101/ 000 00 ) (01/-000 0101/-000001201/-000 010) (01/ 000 0001/-000 0101/-0000011 ) =================================================== |S| = 0019893E-03 pressure = -0114E-03 au = -0335E-010Mbar = -0335E+>10GPa = -0331E+>5 atm Writing Crys logsmphic Informat File:./perm5/diamondfcc555.opt.cif - cell not shif ed (nwpw:cif_shif _cell .false.) output psi filename:./perm5/diamondfcc.movecs == Timing == cput lefin seconds prologue n: .100172507E+>1 main loop n: .100383769E+>1 epilogue n: .10035762 E+>0 al n: .100592039E+>1 cput le/ptep: .100123797E+>00 (01/ 31 evaltion s,01/ 13 linesearches) T lefppant doing al nnnnptep FFTs :1/000896784E-010 00289285E-02 dot products :1/000611738E+000 00197335E-01 geodesic :1/000221320E+>00 00713935E-02 ffm_dgemm :1/0000 E+>00 000 E+>0 fmf_dgemm :1/0000 E+>00 000 E+>0 m_diagon ize :1/0000 E+>00 000 E+>0 - m_tredq :1/0000 E+>00 000 E+>0 - m_getdiags :1/0000 E+>00 000 E+>0 - m_tqliq :1/0000 E+>00 000 E+>0 - m_eigsrt :1/0000 E+>00 000 E+>0 exchange correion :1/000109990E+>00100354808E-02 lo latpseudopotant pls :1/000133491E-020 00430615E-04 non-lo latpseudopotant pls :1/000111230E+>00100358805E-02 hartree potant pls :1/000272202E-020 00878072E-04 )] - interacn n: .100500586E-010000161479E-02 structure facnors : .100508734E-020 00164108E-03 phase facnors :1/0000 E+>00 000 E+>0 masking and packing :1/000103645E+>00 00334337E-02 queue fft :1/000675554E+>00 00217921E-01 queue fft (ser pl) :1/000390963E+>00100126117E-01 queue fft (message passing):1/000252974E+000 00816044E-02 HFX potant pl :1/0000 E+>00 000 E+>0 qmmm LJ :1/0000 E+>00 000 E+>0 qmmm residupl Q :1/0000 E+>00 000 E+>0 JOBJOB COMPLET Sat Sep 11 16:13:54:39g0 <<< Step Egy MinnnnnnDelta EnnnGmaxnnnnnGrms Xrms XmaxnnnW lt le @ 2 -11.404751501 4.9D->5 000 208 000 93 000 8601000 192 43.4 ok Restricting over lnptep due to uphi lnmon . alpha=.10050 ********************************************************** * * * NWPW BAND Culation * * * * [(dled Grassman/St/Stiefelnmanifold implemanton )] * * * * [ NorthWest Chemistry implemanton ] * * * * vers #1010 01/31/03 * * * * A pseudopotant pl plane-e ba band structure progsmm * * withillouin zone samsampling for optimizing crys s,0* * slabs,0and polymers.nnDevelopGraby Eric J. Bylaska * * , Edoardo Apra,0and Patrick Nichols * * * ********************************************************** JOBJOB RTED Sat Sep 11 16:13:54:39g0 <<< ================ input data ======================== BlouiiouonZ samVecnors do not match! pseudopotant pl is not correctly formatted: C.cpp pseudopotant pl is not correctly formatted---bad blouiiouone sa: C.cpp Gegy s ed formatted_filename: ./perm5/C.cpp Error reading psi - bad unitcell Ignored if the fouinwing pmeters o is set set nwpw:psi_noiontice .true. Error reading psi - bad unitcell Ignored if the fouinwing pmeters o is set set nwpw:psi_noiontice .true. Error reading psi - bad unitcell Ignored if the fouinwing pmeters o is set set nwpw:psi_noiontice .true. input psi filename:./perm5/diamondfcc.movecs Warning - Orthogon izon performed, low ,e sa: 101/4 - error(before)=.100505299E-06 (0 004 E+>1) - error(afs o)= 00222045E-14 (0 004 E+>1) Warning - Orthogon izon performed, low ,e sa: 101/7 - error(before)=.100529154E-06 (0 004 E+>1) - error(afs o)= 00266454E-14 (0 004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10113 - error(before)=.100242873E-05 (0 004 E+>1) - error(afs o)= 00888178E-15 (0 004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10115 - error(before)=.100156828E-05 (0 004 E+>1) - error(afs o)= 00888178E-15 (0 004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10116 - error(before)=.100505289E-06 (0 004 E+>1) - error(afs o)= 00888178E-15 (0 004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10123 - error(before)=.100156824E-05 (0 004 E+>1) - error(afs o)= 00532907E-14 (0 004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10127 - error(before)=.100529186E-06 (0 004 E+>1) - error(afs o)= 00888178E-15 (0 004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10131 - error(before)=.100529193E-06 (0 004 E+>1) - error(afs o)= 000 E+>00(0 004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10132 - error(before)=.100108088E-05 (0 004 E+>1) - error(afs o)= 00888178E-15 (0 004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10138 - error(before)=.100135413E-05 (0 004 E+>1) - error(afs o)= 00177636E-14 (0 004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10139 - error(before)=.100186806E-05 (0 004 E+>1) - error(afs o)= 00133227E-14 (0 004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10143 - error(before)=.100186809E-05 (0 004 E+>1) - error(afs o)= 00266454E-14 (0 004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10150 - error(before)=.100505316E-06 (0 004 E+>1) - error(afs o)= 00888178E-15 (0 004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10153 - error(before)=.100242875E-05 (0 004 E+>1) - error(afs o)= 00222045E-14 (0 004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10155 - error(before)=.100156831E-05 (0 004 E+>1) - error(afs o)= 00177636E-14 (0 004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10158 - error(before)=.100135408E-05 (0 004 E+>1) - error(afs o)= 00577316E-14 (0 004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10159 - error(before)=.100186808E-05 (0 004 E+>1) - error(afs o)= 000 E+>00(0 004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10161 - error(before)=.100242877E-05 (0 004 E+>1) - error(afs o)= 000 E+>00(0 004 E+>1) Warning - Orthogon izon performed, low ,e sa: 10162 - error(before)=.100135406E-05 (0 004 E+>1) - error(afs o)= 00177636E-14 (0 004 E+>1) Fixed posin s: 1 2 numb o of processors used:0000000000000004 processor grid00000000000: 1 x 1 x 4 par lelnmapping :000000000hilb ot opn s: bouodary condin s = periodic (vers 3) electr low 00000000= restricted exchange-correion = PBE96 (White0and Bird) pmeters oizon elemants involved n the cluss o: 1: C core charga: 4.0 lmax=2 commant :0Pmeters oized (J.Phys.Chem., vol 100, pmge 6966) Hamma psp pseudpotant pl type :1/00 highest angular comp sant :1/02 lo latpotant pl used :1/02 numb o of non-lo latprojecn s: 4 cutoff = 008 2.50085 2.50085 al charga: 000 atomic comp sin : C :1/2 numb o of electr s: low 0up= 01/4.0 2.low 0down= 01/4.0 2(fouri o space) numb o of orbis, s: low 0up= 01/01/42.low 0down= 01/01/42(fouri o space) supercell: iontice:0000a1= 0.04.09601/20368 000 2 > a2= 0.0000 30.04.731 .100002 > a3= 0.01036701/20368 3.861 > reciprocal: b1= 0.0105351/-00001 0-00543 > b2= 0.-007680.010329 0-00543 > b3= 0.0000 2.-00 0101/1.628 > iontice:0000a=0.04.731 .1 b=0.04.731 .1 c=0.04.731 alpha=.159.928 beta=.159.928 gamma=.159.929 volume :000000074.8 ewaldtsummat : cut smdius= 01/3.0 2.and 8 madelung=/1.79174658 blouin zone sa: numb o of e samnt ops: 63 wet to 0. 00016 ks= 0.0004 2.5004 2.5004 2>, k= 0.0003070.000531 0100217> wet to 0. 00016 ks= 0.0002 2.5004 2.5004 2>, k= 0.0000 2.500531 . 00325> wet to 0. 00016 ks= 0.0000 2.5004 2.5004 2>, k= 0.-003070.000531 0 00434> wet to 0. 00016 ks= 0.-002 2.5004 2.5004 2>, k= 0.-006140.000531 0 00543> wet to 0. 00016 ks= 0.-004 2.5004 2.5004 2>, k= 0.-009210.000531 0 00651> wet to 0. 00016 ks= 0.0004 2.5002 2.5004 2>, k= 0.00046 2.5002652.500325> wet to 0. 00016 ks= 0.0002 2.5002 2.5004 2>, k= 0.000153 00002652.500434> wet to 0. 00016 ks= 0.0000 2.5002 2.5004 2>, k= 0.-00154 00002652.500543> wet to 0. 00016 ks= 0.-002 2.5002 2.5004 2>, k= 0.-00461 01002662.500651> wet to 0. 00016 ks= 0.-004 2.5002 2.5004 2>, k= 0.-007680.0002662.500760> wet to 0. 00016 ks= 0.0004 2.5000 2.5004 2>, k= 0.0006140.-00 0101/00434> wet to 0. 00016 ks= 0.0002 2.5000 2.5004 2>, k= 0.0003070.0000 2.500543> wet to 0. 00016 ks= 0.0000 2.5000 2.5004 2>, k= 0.0000 2.5000 2.500651> wet to 0. 00016 ks= 0.-002 2.5000 2.5004 2>, k= 0.-003070.0000 2.500760> wet to 0. 00016 ks= 0.0004 2.5000 2.-004 2>, k= 0.0006140.5000 2.-00868> wet to 0. 00016 ks= 0.0004 2.-002 2.5004 2>, k= 0.00076701-002662.500543> wet to 0. 00016 ks= 0.0002 2.-002 2.5004 2>, k= 0.00046 2.-002662.500651> wet to 0. 00016 ks= 0.5000 2.-002 2.5004 2>, k= 0.000153 0-002662.500760> wet to 0. 00016 ks= 0.0002 2.5002 2.-004 2>, k= 0.000154 00002662.-00868> wet to 0. 00016 ks= 0.0004 2.5002 2.-004 2>, k= 0.00046 2.5002662.-00977> wet to 0. 00016 ks= 0.0004 2.-004 2.5004 2>, k= 0.0009210.-005322.500651> wet to 0. 00016 ks= 0.5002 2.-004 2.5004 2>, k= 0.0006140.-005322.500760> wet to 0. 00016 ks= 0.0000 2.5004 2.-004 2>, k= 0.-003070.0005322.-00868> wet to 0. 00016 ks= 0.0002 2.5004 2.-004 2>, k= 0.0000 2.5005322.-00977> wet to 0. 00016 ks= 0.0004 2.5004 2.-004 2>, k= 0.0003070.000531 0-1.086> wet to 0. 00016 ks= 0.0004 2.5004 2.0002 2>, k= 0.0003070.000531 0-00109> wet to 0. 00016 ks= 0.0002 2.5004 2.0002 2>, k= 0.0000 2.500531 . 00000> wet to 0. 00016 ks= 0.0000 2.5004 2.0002 2>, k= 0.-003070.000531 0 00108>l wet to 0. 00016 ks= 0.-002 2.5004 2.5002 2>, k= 0.-006140.000531 0 00217> wet to 0. 00016 ks= 0.-004 2.5004 2.5002 2>, k= 0.-009210.0005322.500326> wet to 0. 00016 ks= 0.0004 2.5002 2.0002 2>, k= 0.00046 2.5002652.500000> wet to 0. 00016 ks= 0.0002 2.5002 2.0002 2>, k= 0.000153 00002652.500108>l wet to 0. 00016 ks= 0.0000 2.5002 2.0002 2>, k= 0.-00154 00002662. 00217> wet to 0. 00016 ks= 0.-002 2.5002 2.0002 2>, k= 0.-00461 01002662.500326> wet to 0. 00016 ks= 0.0004 2.-002 2.-002 2>, k= 0.000768 0-002662.-00434> wet to 0. 00016 ks= 0.0004 2.5000 2.0002 2>, k= 0.0006140.5000 2.500108>l wet to 0. 00016 ks= 0.0002 2.5000 2.5002 2>, k= 0.0003070.0000 2.500217> wet to 0. 00016 ks= 0.0000 2.5000 2.5002 2>, k= 0.0000 2.5000 2.500326> wet to 0. 00016 ks= 0.0002 2.5000 2.-002 2>, k= 0.0003070.0000 2.-00434> wet to 0. 00016 ks= 0.0004 2.5000 2.-002 2>, k= 0.0006140.5000 2.-00543> wet to 0. 00016 ks= 0.0004 2.-002 2.5002 2>, k= 0.00076701-002662.500217> wet to 0. 00016 ks= 0.0002 2.-002 2.5002 2>, k= 0.00046 2.-002662.500326> wet to 0. 00016 ks= 0.0000 2.5002 2.-002 2>, k= 0.-00154 00002662.-00434> wet to 0. 00016 ks= 0.0002 2.5002 2.-002 2>, k= 0.000153 00002662.-00543> wet to 0. 00016 ks= 0.0004 2.5002 2.-002 2>, k= 0.00046 2.5002662.-00651> wet to 0. 00016 ks= 0.0004 2.-004 2.0002 2>, k= 0.0009210.-005322.500326> wet to 0. 00016 ks= 0.-002 2.5004 2.-002 2>, k= 0.-006140.0005322.-00434> wet to 0. 00016 ks= 0.0000 2.5004 2.-002 2>, k= 0.-003070.0005322.-00543> wet to 0. 00016 ks= 0.0002 2.5004 2.-002 2>, k= 0.0000 2.500531 .-00651> wet to 0. 00016 ks= 0.0004 2.5004 2.-002 2>, k= 0.0003070.000531 0-00760> wet to 0. 00016 ks= 0.0004 2.5004 2.5000 2>, k= 0.0003070.000531 0-00434> wet to 0. 00016 ks= 0.0002 2.5004 2.5000 2>, k= 0.0000 2.500531 .-00326> wet to 0. 00016 ks= 0.0000 2.5004 2.5000 2>, k= 0.-003070.000531 0-00217> wet to 0. 00016 ks= 0.-002 2.5004 2.5000 2>, k= 0.-006140.0005322.-00109> wet to 0. 00016 ks= 0.0004 2.-004 2.5000 2>, k= 0.0009210.-005322.500000> wet to 0. 00016 ks= 0.0004 2.5002 2.5000 2>, k= 0.00046 2.5002652.-00326> wet to 0. 00016 ks= 0.0002 2.5002 2.5000 2>, k= 0.000153 00002662.-00217> wet to 0. 00016 ks= 0.0000 2.5002 2.5000 2>, k= 0.-00154 00002662.-00109> wet to 0. 00016 ks= 0.0002 2.-002 2.5000 2>, k= 0.0004612.-002662.500000> wet to 0. 00016 ks= 0.0004 2.-002 2.5000 2>, k= 0.00076701-002662.-00109> wet to 0. 00016 ks= 0.0004 2.0000 2.5000 2>, k= 0.0006140.5000 2.-00217> wet to 0. 00016 ks= 0.0002 2.5000 2.5000 2>, k= 0.0003070.0000 2.-00109> wet to 0. 00008 ks= 0.0000 2.5000 2.5000 2>, k= 0.0000 2.5000 2.5000 > computon gsids: densitinnnnncutoff= 7000 2.ffo 0.16x0.16x0.16(01/ 1875 e bas01/ 1875 per task) e bafnc 1ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 745 e bas01/ 745 per task) e bafnc 2ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 750 e bas01/ 750 per task) e bafnc 3ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 749 e bas01/ 749 per task) e bafnc 4ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 736 e bas01/ 736 per task) e bafnc 5ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 747 e bas01/ 747 per task) e bafnc 6ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 750 e bas01/ 750 per task) e bafnc 7ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 734 e bas01/ 734 per task) e bafnc 8ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 750 e bas01/ 750 per task) e bafnc 9ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 737 e bas01/ 737 per task) e bafnc 10ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 737 e bas01/ 737 per task) e bafnc 11ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 749 e bas01/ 749 per task) e bafnc 12ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 750 e bas01/ 750 per task) e bafnc 13ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 745 e bas01/ 745 per task) e bafnc 14ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 747 e bas01/ 747 per task) e bafnc 15ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 736 e bas01/ 736 per task) e bafnc 16ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 736 e bas01/ 736 per task) e bafnc 17ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 737 e bas01/ 737 per task) e bafnc 18ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 747 e bas01/ 747 per task) e bafnc 19ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 747 e bas01/ 747 per task) e bafnc 20ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 737 e bas01/ 737 per task) e bafnc 21ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 747 e bas01/ 747 per task) e bafnc 22ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 737 e bas01/ 737 per task) e bafnc 23ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 736 e bas01/ 736 per task) e bafnc 24ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 737 e bas01/ 737 per task) e bafnc 25ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 747 e bas01/ 747 per task) e bafnc 26ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 750 e bas01/ 750 per task) e bafnc 27ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 734 e bas01/ 734 per task) e bafnc 28ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 750 e bas01/ 750 per task) e bafnc 29ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 737 e bas01/ 737 per task) e bafnc 30ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 737 e bas01/ 737 per task) e bafnc 31ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 734 e bas01/ 734 per task) e bafnc 32ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 733 e bas01/ 733 per task) e bafnc 33ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 745 e bas01/ 745 per task) e bafnc 34ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 750 e bas01/ 750 per task) e bafnc 35ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 747 e bas01/ 747 per task) e bafnc 36ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 750 e bas01/ 750 per task) e bafnc 37ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 745 e bas01/ 745 per task) e bafnc 38ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 733 e bas01/ 733 per task) e bafnc 39ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 734 e bas01/ 734 per task) e bafnc 40ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 747 e bas01/ 747 per task) e bafnc 41ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 737 e bas01/ 737 per task) e bafnc 42ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 750 e bas01/ 750 per task) e bafnc 43ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 734 e bas01/ 734 per task) e bafnc 44ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 750 e bas01/ 750 per task) e bafnc 45ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 737 e bas01/ 737 per task) e bafnc 46ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 737 e bas01/ 737 per task) e bafnc 47ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 747 e bas01/ 747 per task) e bafnc 48ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 747 e bas01/ 747 per task) e bafnc 49ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 737 e bas01/ 737 per task) e bafnc 50ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 736 e bas01/ 736 per task) e bafnc 51ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 749 e bas01/ 749 per task) e bafnc 52ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 750 e bas01/ 750 per task) e bafnc 53ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 745 e bas01/ 745 per task) e bafnc 54ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 747 e bas01/ 747 per task) e bafnc 55ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 736 e bas01/ 736 per task) e bafnc 56ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 750 e bas01/ 750 per task) e bafnc 57ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 745 e bas01/ 745 per task) e bafnc 58ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 733 e bas01/ 733 per task) e bafnc 59ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 734 e bas01/ 734 per task) e bafnc 60ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 747 e bas01/ 747 per task) e bafnc 61ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 745 e bas01/ 745 per task) e bafnc 62ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 733 e bas01/ 733 per task) e bafnc 63ncutoff= 3500 2.ffo 0.16x0.16x0.16(01/ 725 e bas01/ 725 per task) techni latpmeters os: t lefptep= 5.80 ficticious mass= 04 .0 tolerance=.100E-06 (egy Mi) 0.100E-06 (densiti) maximum iteran s = 10 2( 10 ingy 10 outy ) = egy Minculation = ======== dled Grassman/Stn lmbfgs iteran ======== JOBITERATION RTED Sat Sep 11 16:13:54:41n0 <<< iter Egy Minnnnnn nnDeltaEnnnn nnDeltaRho 10 -001140474429E+>2 2.-0049238E-07010 0026097E-05 20 -001140474432E+>2 2.-0029300E-07010 0061568E-10 *** tolerance ok. iteran termtes ed. JOBITERATION END Sat Sep 11 16:13:54:42g0 <<< ============= tsummary of results ================= numb o of electr s: low 0up= 01/4.0 0 2.down= 01/4.0 0 2(relatspace) al egy Minnnn:1/-001140474432E+>2 (01/-0057024E+01/ ) al orbis, egy My:1/0001350 1795E+>10(01/ 00338 E+>0/electr ) hartree egy Minnnn:1/0009577307385E+>00(01/ 0023943E+>0/electr ) exc-corr egy Minnnn:1/-003583448890E+>10(01/-0089586E+>0/electr ) )] - egy Minnnn:1/-001288770548E+02 (01/-0064439E+01/ ) K.S. kinetic egy Min:1/0008230908314E+>10(01/ 0020577E+01/electr ) K.S. V_l egy Minnnn:1/-001554027287E+02 (01/-0038851E+01/electr ) K.S. V_nl egy Minnnn:1/-001013116918E+>00(01.-0025328E-01/electr ) K.S. V_Hart egy Minn:1/0001915461477E+>10(01/ 0047887E+>0/electr ) K.S. V_xc egy Minnnn:1/-004672128995E+>10(01/-0011680E+>1/electr ) K.S. V_so egy Minnnn:1/0000000000000E+>00(01/ 0000000E+>0/electr ) Vir pl Coefficiant n:1/-002235063883E+>1 illouin zone samnt op: 1 wet to 0.000160>0 k = 0.0004 2.5004 2.5004 > . = 0.0003070.000531 0 00217> orbis, egy Mies: 004031015E+>00(01100969eV) occ=1.0>0 004030925E+>00(01100969eV) occ=1.0>0 007835617E-010(01/20132eV) occ=1.0>0 -001354913E+000(01-3.687eV) occ=1.0>0 illouin zone samnt op: 2 wet to 0.000160>0 k = 0.0002 2.5004 2.5004 > . = 0.0000 2.500531 . 00325> orbis, egy Mies: 003370084E+>00(01/90171eV) occ=1.0>0 003271907E+>00(01/8.903eV) occ=1.0>0 001759343E+000(01 4.787eV) occ=1.0>0 -001468104E+000(01-3.995eV) occ=1.0>0 illouin zone samnt op: 3 wet to 0.000160>0 k = 0.0000 2.5004 2.5004 > . = 0.-003070.000531 0 00434> orbis, egy Mies: 002796915E+>00(01 70611eV) occ=1.0>0 002789033E+000(01 7.589eV) occ=1.0>0 001543446E+000(01 4.20 eV) occ=1.0>0 -008093846E-010(0.-20202eV) occ=1.0>0 illouin zone samnt op: 4 wet to 0.000160>0 k = 0.-002 2.5004 2.5004 > . = 0.-006140.000531 0 00543> orbis, egy Mies: 002888663E+000(01 7.861eV) occ=1.0>0 001738142E+000(01 4.73 eV) occ=1.0>0 005522374E-010(01/1.503eV) occ=1.0>0 003297616E-010(0. 00897eV) occ=1.0>0 illouin zone samnt op: 5 wet to 0.000160>0 k = 0.-004 2.5004 2.5004 > . = 0.-009210.000531 0 00651> orbis, egy Mies: 003577527E+>00(01/90735eV) occ=1.0>0 002654676E+000(01 7.224eV) occ=1.0>0 004968107E-010(01/1.352eV) occ=1.0>0 -005650377E-010(01-10538eV) occ=1.0>0 illouin zone samnt op: 6 wet to 0.000160>0 k = 0.0004 2.5002 2.5004 > . = 0.00046 2.5002652.500325> orbis, egy Mies: 003370159E+>00(01/90171eV) occ=1.0>0 003271854E+>00(01/8.903eV) occ=1.0>0 001759338E+000(01 4.787eV) occ=1.0>0 -001468122E+000(01-3.995eV) occ=1.0>0 illouin zone samnt op: 7 wet to 0.000160>0 k = 0.0002 2.5002 2.5004 > . = 0.000153 00002652.500434> orbis, egy Mies: 004265372E+>00(0111.607eV) occ=1.0>0 002777885E+>00(01 70559eV) occ=1.0>0 002439911E+>00(01/6.639eV) occ=1.0>0 -001863172E+>00(01-50070eV) occ=1.0>0 illouin zone samnt op: 8 wet to 0.000160>0 k = 0.0000 2.5002 2.5004 > . = 0.-00154 00002652.500543> orbis, egy Mies: 003362177E+>00(01/90149eV) occ=1.0>0 003269424E+>00(01/8.897eV) occ=1.0>0 001765908E+000(01 4.805eV) occ=1.0>0 -001465309E+000(01-3.987eV) occ=1.0>0 illouin zone samnt op: 9 wet to 0.000160>0 k = 0.-002 2.5002 2.5004 > . = 0.-00461 01002662.500651> orbis, egy Mies: 002631401E+>00(01 70160eV) occ=1.0>0 001915968E+000(01 50214eV) occ=1.0>0 001270730E+>00(01/3.458eV) occ=1.0>0 -003524195E-010(01-00959eV) occ=1.0>0 illouin zone samnt op: 10 wet to 0.000160>0 k = 0.-004 2.5002 2.5004 > . = 0.-007680.0002662.500760> orbis, egy Mies: 002631467E+>00(01 70161eV) occ=1.0>0 001915223E+000(01 50212eV) occ=1.0>0 001276237E+>00(01/3.473eV) occ=1.0>0 -003580378E-010(01-00974eV) occ=1.0>0 illouin zone samnt op: 11 wet to 0.000160>0 k = 0.0004 2.5000 2.5004 > . = 0.0006140.-00 0101/00434> orbis, egy Mies: 002797011E+>00(01 70611eV) occ=1.0>0 002789058E+000(01 7.589eV) occ=1.0>0 001543364E+000(01 4.20 eV) occ=1.0>0 -008094317E-010(01-20203eV) occ=1.0>0 illouin zone samnt op: 12 wet to 0.000160>0 k = 0.0002 2.5000 2.5004 > . = 0.0003070.0000 2.500543> orbis, egy Mies: 003362211E+>00(01 90149eV) occ=1.0>0 003269345E+>00(01/8.896eV) occ=1.0>0 001765954E+000(01 4.805eV) occ=1.0>0 -001465338E+000(01-3.987eV) occ=1.0>0 illouin zone samnt op: 13 wet to 0.000160>0 k = 0.0000 2.5000 2.5004 > . = 0.0000 2.5000 2.500651> orbis, egy Mies: 004024836E+>00(01100952eV) occ=1.0>0 004023175E+>00(01100948eV) occ=1.0>0 007884556E-010(01/20146eV) occ=1.0>0 -001349022E+000(01-3.671eV) occ=1.0>0 illouin zone samnt op: 14 wet to 0.000160>0 k = 0.-002 2.5000 2.5004 > . = 0.-003070.0000 2.500760> orbis, egy Mies: 003571380E+>00(01/90718eV) occ=1.0>0 002649960E+000(01 7.211eV) occ=1.0>0 004960856E-010(01/1.35 eV) occ=1.0>0 -005550180E-010(01-10510eV) occ=1.0>0 illouin zone samnt op: 15 wet to 0.000160>0 k = 0.0004 2.5000 2.-004 > . = 0.0006140.5000 2.-00868> orbis, egy Mies: 002881539E+000(01 7.841eV) occ=1.0>0 001741251E+000(01 4.738eV) occ=1.0>0 005479775E-010(01/1.491eV) occ=1.0>0 003368845E-010(0. 00917eV) occ=1.0>0 illouin zone samnt op: 16 wet to 0.000160>0 k = 0.0004 2.-002 2.5004 > . = 0.00076701-002662.500543> orbis, egy Mies: 002888760E+000(01 7.861eV) occ=1.0>0 001738148E+000(01 4.73 eV) occ=1.0>0 005521930E-010(01/1.503eV) occ=1.0>0 003296916E-010(0. 00897eV) occ=1.0>0 illouin zone samnt op: 17 wet to 0.000160>0 k = 0.0002 2.-002 2.5004 > . = 0.00046 2.-002662.500651> orbis, egy Mies: 002631360E+000(01 7.160eV) occ=1.0>0 001916026E+000(01 50214eV) occ=1.0>0 001270771E+>00(01/3.458eV) occ=1.0>0 -003524843E-010(01-00959eV) occ=1.0>0 illouin zone samnt op: 18 wet to 0.000160>0 k = 0.0000 2.-002 2.5004 > . = 0.000153 0-002662.500760> orbis, egy Mies: 003571328E+>00(01/90718eV) occ=1.0>0 002650 20E+000(01 7.211eV) occ=1.0>0 004961155E-010(01/1.35 eV) occ=1.0>0 -005550427E-010(01-10510eV) occ=1.0>0 illouin zone samnt op: 19 wet to 0.000160>0 k = 0.0002 2.5002 2.-004 > . = 0.000154 00002662.-00868> orbis, egy Mies: 003573831E+>00(01 90725eV) occ=1.0>0 002648609E+000(01 7.207eV) occ=1.0>0 004976103E-010(01/1.354eV) occ=1.0>0 -005578594E-010(01-10518eV) occ=1.0>0 illouin zone samnt op: 20 wet to 0.000160>0 k = 0.0004 2.5002 2.-004 > . = 0.00046 2.5002662.-00977> orbis, egy Mies: 002631458E+000(01 7.161eV) occ=1.0>0 001915242E+000(01 50212eV) occ=1.0>0 001276250E+>00(01/3.473eV) occ=1.0>0 -003580400E-010(01-00974eV) occ=1.0>0 illouin zone samnt op: 21 wet to 0.000160>0 k = 0.0004 2.-004 2.5004 > . = 0.0009210.-005322.500651> orbis, egy Mies: 003577602E+>00(01 90735eV) occ=1.0>0 002654603E+000(01 7.224eV) occ=1.0>0 004967942E-010(01/1.352eV) occ=1.0>0 -005650383E-010(01-10538eV) occ=1.0>0 illouin zone samnt op: 22 wet to 0.000160>0 k = 0.0002 2.-004 2.5004 > . = 0.0006140.-005322.500760> orbis, egy Mies: 002631509E+000(01 7.161eV) occ=1.0>0 001915159E+>00(01/5.211eV) occ=1.0>0 001276244E+>00(01/3.473eV) occ=1.0>0 -003580231E-010(01-00974eV) occ=1.0>0 illouin zone samnt op: 23 wet to 0.000160>0 k = 0.0000 2.5004 2.-004 > . = 0.-003070.0005322.-00868> orbis, egy Mies: 002881507E+000(01 7.841eV) occ=1.0>0 001741216E+000(01 4.738eV) occ=1.0>0 005480583E-010(01/1.491eV) occ=1.0>0 003368915E-010(0. 00917eV) occ=1.0>0 illouin zone samnt op: 24 wet to 0.000160>0 k = 0.5002 2.5004 2.-004 > . = 0.0000 2.5005322.-00977> orbis, egy Mies: 002631483E+000(01 7.161eV) occ=1.0>0 001915217E+000(01 50212eV) occ=1.0>0 001276261E+>00(01/3.473eV) occ=1.0>0 -003580081E-010(01-00974eV) occ=1.0>0 illouin zone samnt op: 25 wet to 0.000160>0 k = 0.0004 2.5004 2.-004 > . = 0.0003070.000531 0-1.086> orbis, egy Mies: 003577495E+>00(01 90735eV) occ=1.0>0 002654710E+000(01 7.224eV) occ=1.0>0 004968219E-010(01/1.352eV) occ=1.0>0 -005650429E-010(01-10538eV) occ=1.0>0 illouin zone samnt op: 26 wet to 0.000160>0 k = 0.0004 2.5004 2.5002 > . = 0.0003070.000531 0-00109> orbis, egy Mies: 003370055E+>00(01 90170eV) occ=1.0>0 003271939E+000(01 8.903eV) occ=1.0>0 001759335E+000(01 4.787eV) occ=1.0>0 -001468092E+000(01-3.995eV) occ=1.0>0 illouin zone samnt op: 27 wet to 0.000160>0 k = 0.0002 2.5004 2.5002 > . = 0.0000 2.500531 . 00000> orbis, egy Mies: 004265468E+000(0111.607eV) occ=1.0>0 002777790E+000(01 7.559eV) occ=1.0>0 002439883E+000(01 6.639eV) occ=1.0>0 -001863166E+000(01-50070eV) occ=1.0>0 illouin zone samnt op: 28 wet to 0.000160>0 k = 0.0000 2.5004 2.5002 > . = 0.-003070.000531 0 00108>l orbis, egy Mies: 003362192E+>00(01 90149eV) occ=1.0>0 003269423E+000(01 8.897eV) occ=1.0>0 001765904E+000(01 4.805eV) occ=1.0>0 -001465328E+000(01-3.987eV) occ=1.0>0 illouin zone samnt op: 29 wet to 0.000160>0 k = 0.-002 2.5004 2.5002 > . = 0.-006140.000531 0 00217> orbis, egy Mies: 002631376E+000(01 7.160eV) occ=1.0>0 001916019E+>00(01/5.214eV) occ=1.0>0 001270799E+>00(01/3.458eV) occ=1.0>0 -003524578E-010(01-00959eV) occ=1.0>0 illouin zone samnt op: 30 wet to 0.000160>0 k = 0.-004 2.5004 2.5002 > . = 0.-009210.0005322.500326> orbis, egy Mies: 002631503E+000(01 7.161eV) occ=1.0>0 001915187E+000(01 50212eV) occ=1.0>0 001276254E+>00(01/3.473eV) occ=1.0>0 -003579899E-010(01-00974eV) occ=1.0>0 illouin zone samnt op: 31 wet to 0.000160>0 k = 0.0004 2.5002 2.5002 > . = 0.00046 2.5002652.500000> orbis, egy Mies: 004265402E+>00(0111.607eV) occ=1.0>0 002777858E+000(01 7.559eV) occ=1.0>0 002439899E+>00(01/6.639eV) occ=1.0>0 -001863166E+000(01-50070eV) occ=1.0>0 illouin zone samnt op: 32 wet to 0.000160>0 k = 0.0002 2.5002 2.5002 > . = 0.000153 00002652.500108>l orbis, egy Mies: 004514994E+>00(01120286eV) occ=1.0>0 004514921E+>00(01120286eV) occ=1.0>0 003199700E+>00(01/8.707eV) occ=1.0>0 -002536972E+>00(01-6.904eV) occ=1.0>0 illouin zone samnt op: 33 wet to 0.000160>0 k = 0.0000 2.5002 2.5002 > . = 0.-00154 00002662. 00217> orbis, egy Mies: 003883684E+>00(01100568eV) occ=1.0>0 003806121E+>00(01100357eV) occ=1.0>0 003800240E+>00(01100341eV) occ=1.0>0 -002399074E+>00(01-6.528eV) occ=1.0>0 illouin zone samnt op: 34 wet to 0.000160>0 k = 0.-002 2.5002 2.5002 > . = 0.-00461 01002662.500326> orbis, egy Mies: 003366654E+>00(01/90161eV) occ=1.0>0 003272472E+>00(01 8.905eV) occ=1.0>0 001760195E+000(01 4.79 eV) occ=1.0>0 -001464041E+000(01-3.984eV) occ=1.0>0 illouin zone samnt op: 35 wet to 0.000160>0 k = 0.0004 2.-002 2.-002 > . = 0.000768 0-002662.-00434> orbis, egy Mies: 003573865E+>00(01 90725eV) occ=1.0>0 002648577E+000(01 7.207eV) occ=1.0>0 004975987E-010(01/1.354eV) occ=1.0>0 -005578562E-010(01-10518eV) occ=1.0>0 illouin zone samnt op: 36 wet to 0.000160>0 k = 0.0004 2.5000 2.5002 > . = 0.0006140.5000 2.500108>l orbis, egy Mies: 003362211E+>00(01 90149eV) occ=1.0>0 003269345E+>00(01/8.896eV) occ=1.0>0 001765954E+000(01 4.805eV) occ=1.0>0 -001465340E+>00(01-3.987eV) occ=1.0>0 illouin zone samnt op: 37 wet to 0.000160>0 k = 0.0002 2.5000 2.5002 > . = 0.0003070.0000 2.500217> orbis, egy Mies: 003883608E+000(01100568eV) occ=1.0>0 003806190E+>00(01100357eV) occ=1.0>0 003800257E+>00(01100341eV) occ=1.0>0 -002399087E+000(01-6.528eV) occ=1.0>0 illouin zone samnt op: 38 wet to 0.000160>0 k = 0.0000 2.5000 2.5002 > . = 0.0000 2.5000 2.500326> orbis, egy Mies: 004510620E+000(01120274eV) occ=1.0>0 004510556E+000(01120274eV) occ=1.0>0 003208039E+000(01 8.73 eV) occ=1.0>0 -002535676E+000(01-6.900eV) occ=1.0>0 illouin zone samnt op: 39 wet to 0.000160>0 k = 0.0002 2.5000 2.-002 > . = 0.0003070.0000 2.-00434> orbis, egy Mies: 004263969E+>00(0111.603eV) occ=1.0>0 002781366E+000(01 7.569eV) occ=1.0>0 002438223E+000(01 6.635eV) occ=1.0>0 -001860534E+000(01-50063eV) occ=1.0>0 illouin zone samnt op: 40 wet to 0.000160>0 k = 0.0004 2.5000 2.-002 > . = 0.0006140.5000 2.-00543> orbis, egy Mies: 003571381E+>00(01 90718eV) occ=1.0>0 002649962E+000(01 7.211eV) occ=1.0>0 004960854E-010(01/1.35 eV) occ=1.0>0 -005550200E-010(01-10510eV) occ=1.0>0 illouin zone samnt op: 41 wet to 0.000160>0 k = 0.0004 2.-002 2.5002 > . = 0.00076701-002662.500217> orbis, egy Mies: 002631352E+000(01 7.160eV) occ=1.0>0 001916044E+>00(01/5.214eV) occ=1.0>0 001270787E+>00(01/3.458eV) occ=1.0>0 -003524897E-010(01-00959eV) occ=1.0>0 illouin zone samnt op: 42 wet to 0.000160>0 k = 0.0002 2.-002 2.5002 > . = 0.00046 2.-002662.500326> orbis, egy Mies: 003366744E+>00(01/90161eV) occ=1.0>0 003272416E+000(01 8.905eV) occ=1.0>0 001760186E+000(01 4.79 eV) occ=1.0>0 -001464078E+000(01-3.984eV) occ=1.0>0 illouin zone samnt op: 43 wet to 0.000160>0 k = 0.0000 2.5002 2.-002 > . = 0.-00154 00002662.-00434> orbis, egy Mies: 004263916E+000(0111.603eV) occ=1.0>0 002781401E+>00(01 70569eV) occ=1.0>0 002438255E+>00(01 6.635eV) occ=1.0>0 -001860558E+000(01-50063eV) occ=1.0>0 illouin zone samnt op: 44 wet to 0.000160>0 k = 0.5002 2.5002 2.-002 > . = 0.000153 00002662.-00543> orbis, egy Mies: 003366624E+>00(01/90161eV) occ=1.0>0 003272504E+000(01 8.905eV) occ=1.0>0 001760187E+000(01 4.79 eV) occ=1.0>0 -001464028E+000(01-3.984eV) occ=1.0>0 illouin zone samnt op: 45 wet to 0.000160>0 k = 0.0004 2.5002 2.-002 > . = 0.00046 2.5002662.-00651> orbis, egy Mies: 002631413E+000(01 7.160eV) occ=1.0>0 001915956E+000(01 50214eV) occ=1.0>0 001270736E+>00(01/3.458eV) occ=1.0>0 -003524036E-010(01-00959eV) occ=1.0>0 illouin zone samnt op: 46 wet to 0.000160>0 k = 0.0004 2.-004 2.5002 > . = 0.0009210.-005322.500326> orbis, egy Mies: 002631521E+>00(01 70161eV) occ=1.0>0 001915147E+000(01 50211eV) occ=1.0>0 001276250E+>00(01/3.473eV) occ=1.0>0 -003580072E-010(01-00974eV) occ=1.0>0 illouin zone samnt op: 47 wet to 0.000160>0 k = 0.-002 2.5004 2.-002 > . = 0.-006140.0005322.-00434> orbis, egy Mies: 003573956E+000(01 90725eV) occ=1.0>0 002648531E+>00(01 70207eV) occ=1.0>0 004975784E-010(01/1.354eV) occ=1.0>0 -005578889E-010(01-10518eV) occ=1.0>0 illouin zone samnt op: 48 wet to 0.000160>0 k = 0.0000 2.5004 2.-002 > . = 0.-003070.0005322.-00543> orbis, egy Mies: 003571345E+>00(01 90718eV) occ=1.0>0 002650049E+000(01 7.211eV) occ=1.0>0 004961117E-010(01/1.35 eV) occ=1.0>0 -005550772E-010(01-10510eV) occ=1.0>0 illouin zone samnt op: 49 wet to 0.000160>0 k = 0.0002 2.5004 2.-002 > . = 0.0000 2.500531 .-00651> orbis, egy Mies: 002631396E+000(01 7.160eV) occ=1.0>0 001915989E+>00(01/5.214eV) occ=1.0>0 001270789E+>00(01/3.458eV) occ=1.0>0 -003524364E-010(01-00959eV) occ=1.0>0 illouin zone samnt op: 50 wet to 0.000160>0 k = 0.0004 2.5004 2.-002 > . = 0.0003070.000531 0-00760> orbis, egy Mies: 002888629E+000(01 7.860eV) occ=1.0>0 001738133E+000(01 4.73 eV) occ=1.0>0 005522675E-010(01/1.503eV) occ=1.0>0 003297829E-010(01 00897eV) occ=1.0>0 illouin zone samnt op: 51 wet to 0.000160>0 k = 0.0004 2.5004 2.5000 > . = 0.0003070.000531 0-00434> orbis, egy Mies: 002796882E+000(01 7.611eV) occ=1.0>0 002789005E+>00(01 70589eV) occ=1.0>0 001543487E+000(01 4.20 eV) occ=1.0>0 -008093610E-010(01-20202eV) occ=1.0>0 illouin zone samnt op: 52 wet to 0.000160>0 k = 0.0002 2.5004 2.5000 > . = 0.0000 2.500531 .-00326> orbis, egy Mies: 003362166E+000(01 90149eV) occ=1.0>0 003269456E+000(01 8.897eV) occ=1.0>0 001765892E+000(01 4.805eV) occ=1.0>0 -001465316E+000(01-3.987eV) occ=1.0>0 illouin zone samnt op: 53 wet to 0.000160>0 k = 0.0000 2.5004 2.5000 > . = 0.-003070.000531 0-00217> orbis, egy Mies: 004024787E+>00(01100952eV) occ=1.0>0 004023290E+>00(01100948eV) occ=1.0>0 007884321E-010(01/20145eV) occ=1.0>0 -001349050E+>00(01-3.671eV) occ=1.0>0 illouin zone samnt op: 54 wet to 0.000160>0 k = 0.-002 2.5004 2.5000 > . = 0.-006140.0005322.-00109> orbis, egy Mies: 003571315E+>00(01 90718eV) occ=1.0>0 002650082E+000(01 7.211eV) occ=1.0>0 004961238E-010(01/1.35 eV) occ=1.0>0 -005550840E-010(01-10510eV) occ=1.0>0 illouin zone samnt op: 55 wet to 0.000160>0 k = 0.0004 2.-004 2.5000 > . = 0.0009210.-005322.500000> orbis, egy Mies: 002881477E+000(01 7.841eV) occ=1.0>0 001741205E+000(01 4.738eV) occ=1.0>0 005480906E-010(01/1.491eV) occ=1.0>0 003369089E-010(0. 00917eV) occ=1.0>0 illouin zone samnt op: 56 wet to 0.000160>0 k = 0.0004 2.5002 2.5000 > . = 0.00046 2.5002652.-00326> orbis, egy Mies: 003362151E+>00(01 90149eV) occ=1.0>0 003269458E+000(01 8.897eV) occ=1.0>0 001765896E+000(01 4.805eV) occ=1.0>0 -001465297E+000(01-3.987eV) occ=1.0>0 illouin zone samnt op: 57 wet to 0.000160>0 k = 0.0002 2.5002 2.5000 > . = 0.000153 00002662.-00217> orbis, egy Mies: 003883722E+000(01100568eV) occ=1.0>0 003806098E+000(01100357eV) occ=1.0>0 003800221E+>00(01100341eV) occ=1.0>0 -002399068E+000(01-6.528eV) occ=1.0>0 illouin zone samnt op: 58 wet to 0.000160>0 k = 0.0000 2.5002 2.5000 > . = 0.-00154 00002662.-00109> orbis, egy Mies: 004510651E+>00(01120274eV) occ=1.0>0 004510567E+>00(01120274eV) occ=1.0>0 003207999E+000(01 8.729eV) occ=1.0>0 -002535683E+000(01-6.900eV) occ=1.0>0 illouin zone samnt op: 59 wet to 0.000160>0 k = 0.0002 2.-002 2.5000 > . = 0.0004612.-002662.500000> orbis, egy Mies: 004263887E+>00(0111.603eV) occ=1.0>0 002781425E+>00(01 70569eV) occ=1.0>0 002438268E+000(01 6.635eV) occ=1.0>0 -001860565E+>00(01-50063eV) occ=1.0>0 illouin zone samnt op: 60 wet to 0.000160>0 k = 0.0004 2.-002 2.5000 > . = 0.00076701-002662.-00109> orbis, egy Mies: 003571298E+>00(01/90718eV) occ=1.0>0 002650 55E+000(01 7.211eV) occ=1.0>0 004961273E-010(01/1.35 eV) occ=1.0>0 -005550516E-010(0.-10510eV) occ=1.0>0 illouin zone samnt op: 61 wet to 0.000160>0 k = 0.0004 2.5000 2.5000 > . = 0.0006140.5000 2.-00217> orbis, egy Mies: 004024811E+>00(01100952eV) occ=1.0>0 004023204E+>00(01100948eV) occ=1.0>0 007884541E-010(01/20146eV) occ=1.0>0 -001349023E+>00(01-3.671eV) occ=1.0>0 illouin zone samnt op: 62 wet to 0.000160>0 k = 0.0002 2.5000 2.5000 > . = 0.0003070.0000 2.-00109> orbis, egy Mies: 004510625E+>00(01120274eV) occ=1.0>0 004510553E+>00(01120274eV) occ=1.0>0 003208037E+000(01 8.73 eV) occ=1.0>0 -002535677E+000(01-6.900eV) occ=1.0>0 illouin zone samnt op: 63 wet to 0.000080>0 k = 0.0000 2.5000 2.5000 > . = 0.0000 2.5000 2.5000 > orbis, egy Mies: 0050 3420E+000(01130615eV) occ=1.0>0 0050 3368E+000(01130615eV) occ=1.0>0 0050 3188E+000(01130614eV) occ=1.0>0 -002948537E+000(01-8.023eV) occ=1.0>0 iTl BAND egy Minnn:1/-001140474432E+>2 === Sow 0Contamtes === = 000 E+000 = 000 E+000 Writing Crys lographic Informs File:./perm5/diamondfcc555.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm5/diamondfcc.movecs == Timing == cput lefw 0seconds prologue n:1/000200246E+01 maw 0loop n:1/000127145E+>1 epilogue n:1/000376762E+00 al n:1/000365067E+>1 cput le/ptep:1/000489 20E-0101/////(1/////26 evaltion s,1/////11 linesearches) T lefppant doing al nnnnptep FFTs :1/000839728E-01 00322972E-02 dot products :1/000212401E+>00000816928E-02 geodesic :1/000208242E+000000800932E-02 ffm_dgemm :1/000 E+00/000 E+00 fmf_dgemm :1/000 E+00/000 E+00 m_diag ize :1/000 E+00/000 E+00 - m_tredq :1/000 E+00/000 E+00 - m_getdiags :1/000 E+00/000 E+00 - m_tqliq :1/000 E+00/000 E+00 - m_et srt :1/000 E+00/000 E+00 exchange correion :1/000101212E+00/000389276E-02 lo latpseudopotantials :1/000120163E-03.000462165E-05 non-lo latpseudopotantials :1/000783200E-010000301231E-02 hartree potantials :1/000252533E-02. 00971281E-04 )] - operact n:1/000335717E-02. 00129122E-03 nnptructure factors :1/000456429E-02. 00175549E-03 nnphase factors :1/000 E+00/000 E+00 masking and packing :1/000841549E-01 00323673E-02 queue fft :1/000644895E+00/000248037E->1 queue fft (ser pl) :1/000369081E+>00000141954E->1 queue fft (message passing):1/00024463 E+00/000940886E-02 HFX potantial :1/000 E+00/000 E+00 qmmm LJ :1/000 E+00/000 E+00 qmmm residual Q :1/000 E+00/000 E+00 JOBJOB COMPLET Sat Sep 11 16:13:54:43n0 <<< Line search: ptep= 0050 grad=-508D-05 hess=/1.4D-04 egy Mi= 01/-11.404744 mode=bracket new ptep= 0020 predicted egy Mi= 01/-11.404757 Step 3 Geometry "geometry" -> "geometry" Output coordtes esfw 0angptroms (s lae by1/1.889725989 al convert al a.u.) No Tag Charge X Y Z 1 C 60 000 000 000 2 C 60 0072346177010 /1.25307189 0051156665 Lattice Pmeters os lattice vectors w 0angptroms (s lae by1/1.889725989 al convert al a.u.) a1= 0.0201690 /1.2540.5000 1 > a2= 0.0000 10.0205050.5000 1 > a3= 0.0007240 /1.2540.52.045 > a= 0205050b= 0205050c= 020505 alpha= 590948 beta= 590948 gamma= 590948 omega= 11.1 recipro latlattice vectors w 0a.u. b1= 0.010533 0-007670.0000 2> b2= 0.-000 10.0103280.-000 10> b3= 0.-005420.-005420.0106270> Atomic Mass C 120 ********************************************************** * * * NWPW BAND Culation * * * * [(dled Grassman/St/Stiefel manifold implemanton )] * * * * [ NorthWest Chemistry implemanton ] * * * * vers #1.1 2.501/31/03.0 * * * * Atpseudopotantial plane-e ba band ptructure program * * withillouin zone samsampling for optimizing crys s,1* * slabs,1and polymers.nnDevelopGraby1Eric J. Bylaska * * , Edoardo Apra,1and Patrick Nichols * * * ********************************************************** JOBJOB RTED Sat Sep 11 16:13:54:43n0 <<< ================ w put data ======================== llouiioun Z samVectors do not match! pseudopotantial is not correctly forms ted: C.cpp pseudopotantial is not correctly forms ted barablouiioun e sa: C.cpp Gegy s ed forms ted_filename: ./perm5/C.cpp 1Error reading psi - baraunitcell - Ignored if the fouinwing pmeters o is set - set nwpw:psi_nolattice .true. 1Error reading psi - baraunitcell - Ignored if the fouinwing pmeters o is set - set nwpw:psi_nolattice .true. 1Error reading psi - baraunitcell - Ignored if the fouinwing pmeters o is set - set nwpw:psi_nolattice .true. w put psi filename:./perm5/diamondfcc.movecs Fixed i posin s: 101//2 numb o of pro essors used: 4 pro essor grid : 10x 10x 4 pmetllel mapping : hilb ot opn s: boundary condin s = periodic (vers 3) electr low 00000000= restricted exchange-correion = PBE96 (White1and Bird) pmeters oizon elemants w volved in the clupter: 1: C core charge:/4.0 lmax=2 commant n : Pmeters oized (J.Phys.Chem., vol 10 , pmge 6966) Hamma psp pseudpotantial type :1/00 highest angtior comp sant :1/02 lo latpotantial used :1/02 numb o of non-lo latprojecn s: 4 cutoff = 008 2.50085 2.50085 al charge:/.0000 atomic comp sin : C :1/2 numb o of electr s: low 0up= 01/4.0 low 0down= 01/4.0 (fouri o space) numb o of orbis, s: low 0up= 01/01/4 low 0down= 01/01/4 (fouri o space) supercell: lattice: a1= 0.04.0990 /20369/.0000 20> a2= 0.0000 2 1 4.734/.0000 20> a3= 0.0103680.020369/.03.8640> recipro la: b1= 0.010533 0-000 10.-005420> b2= 0.-007670.0103280.-005420> b3= 0.0000 2.-000 10.0106270> lattice: a= 1 4.734/.00b= 4.734/.000c= 4.734 alpha= 590948 beta= 590948 gamma= 590948 volume : 74.9 ewald summan : cut radius= 01/3.0 and 8 madelung=/1.79174689 blouin zone sa: numb o of e samnt ops: 63 wet to 0..00016 ks= 0.0004 2.5004 2.5004 2>, k= 0.0003062.500531 0 00217> wet to 0..00016 ks= 0.0002 2.5004 2.5004 2>, k= 0.0000 2.500531 . 00325> wet to 0..00016 ks= 0.0000 2.5004 2.5004 2>, k= 0.-003070.000531 0 00434> wet to 0..00016 ks= 0.-002 2.5004 2.5004 2>, k= 0.-006140.000531 0 00542> wet to 0..00016 ks= 0.-004 2.5004 2.5004 2>, k= 0.-0092 2.500531 . 00651> wet to 0..00016 ks= 0.0004 2.5002 2.5004 2>, k= 0.00046 2.5002652.500325> wet to 0..00016 ks= 0.0002 2.5002 2.5004 2>, k= 0.000153 00002652.500434> wet to 0..00016 ks= 0.0000 2.5002 2.5004 2>, k= 0.-00154 00002652.500542> wet to 0..00016 ks= 0.-002 2.5002 2.5004 2>, k= 0.-0046 2.5002652.500651> wet to 0..00016 ks= 0.-004 2.5002 2.5004 2>, k= 0.-007670.0002662.500759> wet to 0..00016 ks= 0.0004 2.5000 2.5004 2>, k= 0.0006132.5000 2.500434> wet to 0..00016 ks= 0.0002 2.5000 2.5004 2>, k= 0.0003070.0000 2.500542> wet to 0..00016 ks= 0.0000 2.5000 2.5004 2>, k= 0.0000 2.5000 2.500651> wet to 0..00016 ks= 0.-002 2.5000 2.5004 2>, k= 0.-003070.0000 2.500759> wet to 0..00016 ks= 0.0004 2.5000 2.-004 2>, k= 0.0006140.5000 2.-00868> wet to 0..00016 ks= 0.0004 2.-002 2.5004 2>, k= 0.00076701-002662.500542> wet to 0..00016 ks= 0.0002 2.-002 2.5004 2>, k= 0.00046 2.-002662.500651> wet to 0..00016 ks= 0.0000 2.-002 2.5004 2>, k= 0.000153 0-002662.500759> wet to 0..00016 ks= 0.0002 2.5002 2.-004 2>, k= 0.000153 00002662.-00868> wet to 0..00016 ks= 0.0004 2.5002 2.-004 2>, k= 0.00046 2.5002662.-00976> wet to 0..00016 ks= 0.0004 2.-004 2.5004 2>, k= 0.00092 2.-005322.500651> wet to 0..00016 ks= 0.0002 2.-004 2.5004 2>, k= 0.0006132.-00531 . 00759> wet to 0..00016 ks= 0.0000 2.5004 2.-004 2>, k= 0.-003070.000531 0-00868> wet to 0..00016 ks= 0.0002 2.5004 2.-004 2>, k= 0.0000 2.500531 .-00976> wet to 0..00016 ks= 0.0004 2.5004 2.-004 2>, k= 0.0003070.000531 0-1.085> wet to 0..00016 ks= 0.0004 2.5004 2.5002 2>, k= 0.0003062.500531 0-00109> wet to 0..00016 ks= 0.0002 2.5004 2.5002 2>, k= 0.0000 2.500531 . 000 > wet to 0..00016 ks= 0.0000 2.5004 2.5002 2>, k= 0.-003070.000531 0 00108>l wet to 0..00016 ks= 0.-002 2.5004 2.5002 2>, k= 0.-006140.000531 0 00217> wet to 0..00016 ks= 0.-004 2.5004 2.5002 2>, k= 0.-0092 2.500531 . 00325> wet to 0..00016 ks= 0.0004 2.5002 2.5002 2>, k= 0.00046 2.5002652.5000 > wet to 0..00016 ks= 0.0002 2.5002 2.5002 2>, k= 0.000153 00002652.500108>l wet to 0..00016 ks= 0.0000 2.5002 2.5002 2>, k= 0.-00153 00002652.500217> wet to 0..00016 ks= 0.-002 2.5002 2.5002 2>, k= 0.-0046 2.5002662. 00325> wet to 0..00016 ks= 0.0004 2.-002 2.-002 2>, k= 0.00076701-002662.-00434> wet to 0..00016 ks= 0.0004 2.5000 2.5002 2>, k= 0.0006132.5000 2.500108>l wet to 0..00016 ks= 0.0002 2.5000 2.5002 2>, k= 0.0003070.0000 2.500217> wet to 0..00016 ks= 0.0000 2.5000 2.5002 2>, k= 0.0000 2.5000 2.500325> wet to 0..00016 ks= 0.0002 2.5000 2.-002 2>, k= 0.0003070.0000 2.-00434> wet to 0..00016 ks= 0.0004 2.5000 2.-002 2>, k= 0.0006132.5000 2.-00542> wet to 0..00016 ks= 0.0004 2.-002 2.5002 2>, k= 0.00076701-002662.500217> wet to 0..00016 ks= 0.0002 2.-002 2.5002 2>, k= 0.00046 2.-002662.500325> wet to 0..00016 ks= 0.0000 2.5002 2.-002 2>, k= 0.-00153 00002662.-00434> wet to 0..00016 ks= 0.0002 2.5002 2.-002 2>, k= 0.000153 00002662.-00542> wet to 0..00016 ks= 0.0004 2.5002 2.-002 2>, k= 0.00046 2.5002652.-00651> wet to 0..00016 ks= 0.0004 2.-004 2.5002 2>, k= 0.00092 2.-00531 . 00325> wet to 0..00016 ks= 0.-002 2.5004 2.-002 2>, k= 0.-00613 0000531 0-00434> wet to 0..00016 ks= 0.0000 2.5004 2.-002 2>, k= 0.-003070.000531 0-00542> wet to 0..00016 ks= 0.0002 2.5004 2.-002 2>, k= 0.0000 2.500531 .-00651> wet to 0..00016 ks= 0.0004 2.5004 2.-002 2>, k= 0.0003070.000531 0-00759> wet to 0..00016 ks= 0.0004 2.5004 2.5000 2>, k= 0.0003070.000531 0-00434> wet to 0..00016 ks= 0.0002 2.5004 2.5000 2>, k= 0.0000 2.500531 .-00325> wet to 0..00016 ks= 0.0000 2.5004 2.5000 2>, k= 0.-003070.000531 0-00217> wet to 0..00016 ks= 0.-002 2.5004 2.5000 2>, k= 0.-006140.000531 0-00108>l wet to 0..00016 ks= 0.0004 2.-004 2.5000 2>, k= 0.00092 2.-00531 . 000 > wet to 0..00016 ks= 0.0004 2.5002 2.5000 2>, k= 0.00046 2.5002652.-00325> wet to 0..00016 ks= 0.0002 2.5002 2.5000 2>, k= 0.000153 00002652.-00217> wet to 0..00016 ks= 0.0000 2.5002 2.5000 2>, k= 0.-00153 00002662.-00108>l wet to 0..00016 ks= 0.0002 2.-002 2.5000 2>, k= 0.00046 2.-002662.500000> wet to 0..00016 ks= 0.0004 2.-002 2.5000 2>, k= 0.00076701-002662.-00108> wet to 0..00016 ks= 0.0004 2.5000 2.5000 2>, k= 0.0006132.5000 2.-00217> wet to 0..00016 ks= 0.0002 2.5000 2.5000 2>, k= 0.0003070.0000 2.-00108> wet to 0..00008 ks= 0.0000 2.5000 2.5000 2>, k= 0.0000 2.5000 2.5000 > computon al grids: density cutoff= 7000 2.ffo 0.16x0.16x0.16(1////1875 e bas1////1875 per task) e bafnc 1 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 745 e bas1//// 745 per task) e bafnc 2 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 750 e bas1//// 750 per task) e bafnc 3 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 749 e bas1//// 749 per task) e bafnc 4 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 736 e bas1//// 736 per task) e bafnc 5 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 747 e bas1//// 747 per task) e bafnc 6 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 750 e bas1//// 750 per task) e bafnc 7 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 734 e bas1//// 734 per task) e bafnc 8 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 750 e bas1//// 750 per task) e bafnc 9 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 737 e bas1//// 737 per task) e bafnc 10 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 737 e bas1//// 737 per task) e bafnc 11 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 749 e bas1//// 749 per task) e bafnc 12 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 750 e bas1//// 750 per task) e bafnc 13 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 748 e bas1//// 748 per task) e bafnc 14 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 747 e bas1//// 747 per task) e bafnc 15 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 740 e bas1//// 740 per task) e bafnc 16 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 736 e bas1//// 736 per task) e bafnc 17 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 737 e bas1//// 737 per task) e bafnc 18 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 747 e bas1//// 747 per task) e bafnc 19 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 747 e bas1//// 747 per task) e bafnc 20 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 737 e bas1//// 737 per task) e bafnc 21 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 747 e bas1//// 747 per task) e bafnc 22 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 737 e bas1//// 737 per task) e bafnc 23 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 740 e bas1//// 740 per task) e bafnc 24 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 737 e bas1//// 737 per task) e bafnc 25 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 747 e bas1//// 747 per task) e bafnc 26 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 750 e bas1//// 750 per task) e bafnc 27 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 734 e bas1//// 734 per task) e bafnc 28 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 750 e bas1//// 750 per task) e bafnc 29 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 737 e bas1//// 737 per task) e bafnc 30 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 737 e bas1//// 737 per task) e bafnc 31 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 734 e bas1//// 734 per task) e bafnc 32 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 733 e bas1//// 733 per task) e bafnc 33 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 745 e bas1//// 745 per task) e bafnc 34 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 750 e bas1//// 750 per task) e bafnc 35 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 747 e bas1//// 747 per task) e bafnc 36 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 750 e bas1//// 750 per task) e bafnc 37 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 745 e bas1//// 745 per task) e bafnc 38 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 735 e bas1//// 735 per task) e bafnc 39 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 734 e bas1//// 734 per task) e bafnc 40 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 747 e bas1//// 747 per task) e bafnc 41 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 737 e bas1//// 737 per task) e bafnc 42 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 750 e bas1//// 750 per task) e bafnc 43 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 734 e bas1//// 734 per task) e bafnc 44 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 750 e bas1//// 750 per task) e bafnc 45 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 737 e bas1//// 737 per task) e bafnc 46 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 737 e bas1//// 737 per task) e bafnc 47 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 747 e bas1//// 747 per task) e bafnc 48 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 747 e bas1//// 747 per task) e bafnc 49 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 737 e bas1//// 737 per task) e bafnc 50 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 736 e bas1//// 736 per task) e bafnc 51 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 749 e bas1//// 749 per task) e bafnc 52 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 750 e bas1//// 750 per task) e bafnc 53 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 748 e bas1//// 748 per task) e bafnc 54 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 747 e bas1//// 747 per task) e bafnc 55 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 740 e bas1//// 740 per task) e bafnc 56 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 750 e bas1//// 750 per task) e bafnc 57 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 745 e bas1//// 745 per task) e bafnc 58 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 735 e bas1//// 735 per task) e bafnc 59 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 734 e bas1//// 734 per task) e bafnc 60 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 747 e bas1//// 747 per task) e bafnc 61 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 748 e bas1//// 748 per task) e bafnc 62 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 735 e bas1//// 735 per task) e bafnc 63 cutoff= 3500 2.ffo 0.16x0.16x0.16(1//// 725 e bas1//// 725 per task) techni latpmeters os: t lefptep= 5.80 ficticious mass= 0400000.0 tolerance=.100E-06 (egy Mi) 0.100E-06 (density) maximum iperan s = 10 2(01/10 ingy 10 outy ) = egy Minculation = ======== dled Grassman/Stn lmbfgs iperan ======== JOBITERATION RTED Sat Sep 11 16:13:54:44n0 <<< iper Egy MinnnnnnnnnDeltaEnnnnnnnDeltaRho 1 2.5-001140474426E+02 2.-002 942E-07010 0.93683E-06 2 2.5-001140474427E+02 2.-0012649E-07010 0.29283E-10 *** tolerance ok. iperan permtes ed. JOBITERATION END Sat Sep 11 16:13:54:46n0 <<< ============= summary of results ================= numb o of electr s: low 0up= 01/4.0 0 2.down= 01/4.0 0 2(relatspace) al egy Minnnn:1/-001140474427E+02 ( 2.-0057024E+>1/ ) al orbis, egy My:1/0001344609269E+>10(01/ 0033615E+>0/electr ) hartree egy Minnnn:1/ 0.9587930565E+>00(010 0.23970E+>0/electr ) exc-corr egy Minnnn:1/-003581711580E+>10(01/-0089543E+>0/electr ) )] - egy Minnnn:1/-001287867612E+02 ( 2.-0064393E+>1/ ) K.S. kinetic egy Min:1/0008224138276E+010(01/ 0020560E+>1/electr ) K.S. V_l egy Minnnn:1/-001556306905E+02 ( 2.-0038908E+01/electr ) K.S. V_nl egy Minnnn:1/-001004793481E+>00(01 -0025120E-01/electr ) K.S. V_Hart egy Minn:1/0001917586113E+010(01/ 0047940E+>0/electr ) K.S. V_xc egy Minnnn:1/-004669827214E+>10(01/-0011675E+01/electr ) K.S. V_so egy Minnnn:1/ 0.0000000000E+>00(010 0.00000E+>0/electr ) Vir pl Coefficiant :1/-002239236365E+>1 illouin zone samnt op: 1 wet to 0.000160>0 k = 0.0004 2.5004 2.5004 > . = 0.0003062.500531 0 00217> orbis, egy Mies: 004017534E+>00(01100932eV) occ=1.0>0 004017473E+>00(01100932eV) occ=1.0>0 007770189E-010(0. 20114eV) occ=1.0>0 -001359919E+>00(01-3.701eV) occ=1.0>0 illouin zone samnt op: 2 wet to 0.000160>0 k = 0.0002 2.5004 2.5004 > . = 0.0000 2.500531 . 00325> orbis, egy Mies: 003358191E+>00(01 90138eV) occ=1.0>0 003260159E+000(01 8.871eV) occ=1.0>0 001750861E+000(01 4.764eV) occ=1.0>0 -001473312E+>00(01-4.0 9eV) occ=1.0>0 illouin zone samnt op: 3 wet to 0.000160>0 k = 0.0000 2.5004 2.5004 > . = 0.-003070.000531 0 00434> orbis, egy Mies: 002786350E+>00(01/70582eV) occ=1.0>0 00278063 E+00/(01 70567eV) occ=1.0>0 001532886E+000(01 4.171eV) occ=1.0>0 -008162098E-010(01-20221eV) occ=1.0>0 illouin zone samnt op: 4 wet to 0.000160>0 k = 0.-002 2.5004 2.5004 > . = 0.-006140.000531 0 00542> orbis, egy Mies: 002878005E+>00(01 70832eV) occ=1.0>0 001731501E+000(01 4.712eV) occ=1.0>0 005427923E-010(01/1.477eV) occ=1.0>0 003213234E-010(01/00874eV) occ=1.0>0 illouin zone samnt op: 5 wet to 0.000160>0 k = 0.-004 2.5004 2.5004 > . = 0.-0092 2.500531 . 00651> orbis, egy Mies: 003565373E+>00(01/90702eV) occ=1.0>0 002643372E+000(01 7.193eV) occ=1.0>0 00490 <5E-010(01/1.333eV) occ=1.0>0 -005711806E-010(0.-10554eV) occ=1.0>0 illouin zone samnt op: 6 wet to 0.000160>0 k = 0.0004 2.5002 2.5004 > . = 0.00046 2.5002652.500325> orbis, egy Mies: 003358226E+>00(01 90138eV) occ=1.0>0 003260142E+000(01 8.871eV) occ=1.0>0 001750852E+000(01 4.764eV) occ=1.0>0 -001473318E+>00(01-4.0 9eV) occ=1.0>0 illouin zone samnt op: 7 wet to 0.000160>0 k = 0.0002 2.5002 2.5004 > . = 0.000153 00002652.500434> orbis, egy Mies: 004252705E+>00(01110572eV) occ=1.0>0 002768657E+000(01 7.534eV) occ=1.0>0 002428873E+000(01 6.6 9eV) occ=1.0>0 -001868056E+000(01-50083eV) occ=1.0>0 illouin zone samnt op: 8 wet to 0.000160>0 k = 0.0000 2.5002 2.5004 > . = 0.-00154 00002652.500542> orbis, egy Mies: 003352450E+>00(01/90123eV) occ=1.0>0 003258368E+000(01 8.867eV) occ=1.0>0 001755616E+000(01 4.777eV) occ=1.0>0 -001471290E+>00(01-4.0 4eV) occ=1.0>0 illouin zone samnt op: 9 wet to 0.000160>0 k = 0.-002 2.5002 2.5004 > . = 0.-0046 2.5002652.500651> orbis, egy Mies: 002622429E+000(01 7.136eV) occ=1.0>0 001907952E+000(01 50192eV) occ=1.0>0 001261253E+>00(01/3.432eV) occ=1.0>0 -003610399E-010(01-00982eV) occ=1.0>0 illouin zone samnt op: 10 wet to 0.000160>0 k = 0.-004 2.5002 2.5004 > . = 0.-007670.0002662.500759> orbis, egy Mies: 002622506E+000(01 7.136eV) occ=1.0>0 001907396E+000(01 50190eV) occ=1.0>0 001265215E+>00(01 3.443eV) occ=1.0>0 -003650886E-010(01-00993eV) occ=1.0>0 illouin zone samnt op: 11 wet to 0.000160>0 k = 0.0004 2.5000 2.5004 > . = 0.0006132.5000 2.500434> orbis, egy Mies: 002786397E+>00(01/70582eV) occ=1.0>0 00278063 E+00/(01 70567eV) occ=1.0>0 001532854E+000(01 4.171eV) occ=1.0>0 -008162281E-010(01-20221eV) occ=1.0>0 illouin zone samnt op: 12 wet to 0.000160>0 k = 0.0002 2.5000 2.5004 > . = 0.0003070.0000 2.500542> orbis, egy Mies: 003352458E+>00(01/90123eV) occ=1.0>0 003258333E+000(01 8.866eV) occ=1.0>0 001755640E+>00(01 4.777eV) occ=1.0>0 -001471303E+>00(01-4.0 4eV) occ=1.0>0 illouin zone samnt op: 13 wet to 0.000160>0 k = 0.0000 2.5000 2.5004 > . = 0.0000 2.5000 2.500651> orbis, egy Mies: 004012682E+000(01100919eV) occ=1.0>0 004011833E+>00(01100917eV) occ=1.0>0 0078053<5E-010(01/20124eV) occ=1.0>0 -001355677E+000(01-3.689eV) occ=1.0>0 illouin zone samnt op: 14 wet to 0.000160>0 k = 0.-002 2.5000 2.5004 > . = 0.-003070.0000 2.500759> orbis, egy Mies: 003560885E+>00(01 90690eV) occ=1.0>0 002639985E+>00(01 70184eV) occ=1.0>0 004895054E-010(01/1.332eV) occ=1.0>0 -005639422E-010(01-10535eV) occ=1.0>0 illouin zone samnt op: 15 wet to 0.000160>0 k = 0.0004 2.5000 2.-004 > . = 0.0006140.5000 2.-00868> orbis, egy Mies: 002872532E+000(01 7.817eV) occ=1.0>0 001733698E+>00(01/40718eV) occ=1.0>0 005397392E-010(01/1.469eV) occ=1.0>0 003264589E-010(01 00888eV) occ=1.0>0 illouin zone samnt op: 16 wet to 0.000160>0 k = 0.0004 2.-002 2.5004 > . = 0.00076701-002662.500542> orbis, egy Mies: 002878051E+>00(01 70832eV) occ=1.0>0 001731500E+>00(01 4.712eV) occ=1.0>0 005427799E-010(01/1.477eV) occ=1.0>0 003212880E-010(01/00874eV) occ=1.0>0 illouin zone samnt op: 17 wet to 0.000160>0 k = 0.0002 2.-002 2.5004 > . = 0.00046 2.-002662.500651> orbis, egy Mies: 002622413E+000(01 7.136eV) occ=1.0>0 001907973E+000(01 50192eV) occ=1.0>0 001261276E+>00(01/3.432eV) occ=1.0>0 -003610716E-010(01-00983eV) occ=1.0>0 illouin zone samnt op: 18 wet to 0.000160>0 k = 0.0000 2.-002 2.5004 > . = 0.000153 0-002662.500759> orbis, egy Mies: 003560868E+>00(01 90690eV) occ=1.0>0 002640006E+>00(01 70184eV) occ=1.0>0 004895187E-010(01/1.332eV) occ=1.0>0 -005639551E-010(01-10535eV) occ=1.0>0 illouin zone samnt op: 19 wet to 0.000160>0 k = 0.0002 2.5002 2.-004 > . = 0.000153 00002662.-00868> orbis, egy Mies: 003562683E+000(01 90695eV) occ=1.0>0 002638988E+000(01 70181eV) occ=1.0>0 004906010E-010(01/1.335eV) occ=1.0>0 -005659899E-010(01-10540eV) occ=1.0>0 illouin zone samnt op: 20 wet to 0.000160>0 k = 0.0004 2.5002 2.-004 > . = 0.00046 2.5002662.-00976> orbis, egy Mies: 002622495E+000(01 7.136eV) occ=1.0>0 001907419E+000(01 50190eV) occ=1.0>0 001265228E+000(01 3.443eV) occ=1.0>0 -003650879E-010(01-00993eV) occ=1.0>0 illouin zone samnt op: 21 wet to 0.000160>0 k = 0.0004 2.-004 2.5004 > . = 0.0009202.-005322.500651> orbis, egy Mies: 003565405E+>00(01 90702eV) occ=1.0>0 002643342E+000(01 7.193eV) occ=1.0>0 00490 057E-010(01/1.333eV) occ=1.0>0 -005711841E-010(0.-10554eV) occ=1.0>0 illouin zone samnt op: 22 wet to 0.000160>0 k = 0.0002 2.-004 2.5004 > . = 0.0006132.-00531 . 00759> orbis, egy Mies: 002622522E+000(01 7.136eV) occ=1.0>0 001907370E+000(01 50190eV) occ=1.0>0 001265225E+>00(01 3.443eV) occ=1.0>0 -003650894E-010(01-00993eV) occ=1.0>0 illouin zone samnt op: 23 wet to 0.000160>0 k = 0.0000 2.5004 2.-004 > . = 0.-003070.000531 0-00868> orbis, egy Mies: 002872528E+000(01 7.817eV) occ=1.0>0 001733681E+>00(01/40718eV) occ=1.0>0 005397754E-010(01/1.469eV) occ=1.0>0 003264532E-010(01 00888eV) occ=1.0>0 illouin zone samnt op: 24 wet to 0.000160>0 k = 0.5002 2.5004 2.-004 > . = 0.0000 2.500531 .-00976> orbis, egy Mies: 002622504E+000(01 7.136eV) occ=1.0>0 001907410E+000(01 50190eV) occ=1.0>0 001265233E+>00(01 3.443eV) occ=1.0>0 -003650755E-010(01-00993eV) occ=1.0>0 illouin zone samnt op: 25 wet to 0.000160>0 k = 0.0004 2.5004 2.-004 > . = 0.0003070.000531 0-1.085> orbis, egy Mies: 003565331E+>00(01 90702eV) occ=1.0>0 002643415E+000(01 7.193eV) occ=1.0>0 00490 236E-010(01/1.333eV) occ=1.0>0 -005711853E-010(0.-10554eV) occ=1.0>0 illouin zone samnt op: 26 wet to 0.000160>0 k = 0.0004 2.5004 2.5002 > . = 0.0003062.500531 0-00109> orbis, egy Mies: 003358152E+000(01 90138eV) occ=1.0>0 003260197E+000(01 8.872eV) occ=1.0>0 001750853E+000(01 4.764eV) occ=1.0>0 -001473298E+>00(01-4.0 9eV) occ=1.0>0 illouin zone samnt op: 27 wet to 0.000160>0 k = 0.0002 2.5004 2.5002 > . = 0.0000 2.500531 . 000 > orbis, egy Mies: 004252771E+>00(01110572eV) occ=1.0>0 002768591E+>00(01 70534eV) occ=1.0>0 002428855E+000(01 6.6 9eV) occ=1.0>0 -001868054E+000(01-50083eV) occ=1.0>0 illouin zone samnt op: 28 wet to 0.000160>0 k = 0.0000 2.5004 2.5002 > . = 0.-003070.000531 0 00108> orbis, egy Mies: 003352463E+000(01 90123eV) occ=1.0>0 003258366E+000(01 8.867eV) occ=1.0>0 001755612E+000(01 4.777eV) occ=1.0>0 -001471305E+>00(01-4.0 4eV) occ=1.0>0 illouin zone samnt op: 29 wet to 0.000160>0 k = 0.-002 2.5004 2.5002 > . = 0.-006140.000531 0 00217> orbis, egy Mies: 002622411E+000(01 7.136eV) occ=1.0>0 001907986E+000(01 50192eV) occ=1.0>0 001261304E+000(01 3.432eV) occ=1.0>0 -003610695E-010(01-00983eV) occ=1.0>0 illouin zone samnt op: 30 wet to 0.000160>0 k = 0.-004 2.5004 2.5002 > . = 0.-0092 2.500531 . 00325> orbis, egy Mies: 00262253 E+00/(01 70136eV) occ=1.0>0 001907371E+000(01 50190eV) occ=1.0>0 001265227E+>00(01 3.443eV) occ=1.0>0 -003650561E-010(01-00993eV) occ=1.0>0 illouin zone samnt op: 31 wet to 0.000160>0 k = 0.0004 2.5002 2.5002 > . = 0.00046 2.5002652.5000 > orbis, egy Mies: 004252744E+>00(01110572eV) occ=1.0>0 002768622E+000(01 7.534eV) occ=1.0>0 002428859E+000(01 6.6 9eV) occ=1.0>0 -001868051E+000(01-50083eV) occ=1.0>0 illouin zone samnt op: 32 wet to 0.000160>0 k = 0.0002 2.5002 2.5002 > . = 0.000153 00002652.500108>l orbis, egy Mies: 004501212E+00/(01120249eV) occ=1.0>0 004501163E+>00(01120248eV) occ=1.0>0 00319 209E+000(01 8.681eV) occ=1.0>0 -002540929E+000(01-6.914eV) occ=1.0>0 illouin zone samnt op: 33 wet to 0.000160>0 k = 0.0000 2.5002 2.5002 > . = 0.-00153 00002652.500217> orbis, egy Mies: 003870083E+>00(01100531eV) occ=1.0>0 003793994E+>00(01100324eV) occ=1.0>0 003789725E+>00(01100312eV) occ=1.0>0 -002403498E+000(01-6.540eV) occ=1.0>0 illouin zone samnt op: 34 wet to 0.000160>0 k = 0.-002 2.5002 2.5002 > . = 0.-0046 2.5002662. 00325> orbis, egy Mies: 003355715E+000(01 90131eV) occ=1.0>0 003260548E+000(01 8.872eV) occ=1.0>0 001751484E+000(01 4.766eV) occ=1.0>0 -001470376E+>00(01-4.0 1eV) occ=1.0>0 illouin zone samnt op: 35 wet to 0.000160>0 k = 0.0004 2.-002 2.-002 > . = 0.00076701-002662.-00434> orbis, egy Mies: 003562729E+000(01 90695eV) occ=1.0>0 002638951E+>00(01 70181eV) occ=1.0>0 004905870E-010(01/1.335eV) occ=1.0>0 -005659921E-010(01-10540eV) occ=1.0>0 illouin zone samnt op: 36 wet to 0.000160>0 k = 0.0004 2.5000 2.5002 > . = 0.0006132.5000 2.500108>l orbis, egy Mies: 003352461E+000(01 90123eV) occ=1.0>0 003258333E+000(01 8.866eV) occ=1.0>0 001755640E+>00(01 4.777eV) occ=1.0>0 -001471307E+>00(01-4.0 4eV) occ=1.0>0 illouin zone samnt op: 37 wet to 0.000160>0 k = 0.0002 2.5000 2.5002 > . = 0.0003070.0000 2.500217> orbis, egy Mies: 003870054E+>00(01100531eV) occ=1.0>0 003794027E+>00(01100324eV) occ=1.0>0 003789725E+>00(01100312eV) occ=1.0>0 -002403503E+>00(01-6.540eV) occ=1.0>0 illouin zone samnt op: 38 wet to 0.000160>0 k = 0.0000 2.5000 2.5002 > . = 0.0000 2.5000 2.500325> orbis, egy Mies: 004498003E+>00(01120240eV) occ=1.0>0 004497738E+>00(01120239eV) occ=1.0>0 003196255E+000(01 8.698eV) occ=1.0>0 -002540012E+>00(01-6.912eV) occ=1.0>0 illouin zone samnt op: 39 wet to 0.000160>0 k = 0.0002 2.5000 2.-002 > . = 0.0003070.0000 2.-00434> orbis, egy Mies: 004251662E+>00(01110569eV) occ=1.0>0 002771189E+000(01 7.541eV) occ=1.0>0 002427655E+000(01 6.6 6eV) occ=1.0>0 -001866150E+>00(01-50078eV) occ=1.0>0 illouin zone samnt op: 40 wet to 0.000160>0 k = 0.0004 2.5000 2.-002 > . = 0.0006132.5000 2.-00542> orbis, egy Mies: 003560889E+000(01 90690eV) occ=1.0>0 002639991E+>00(01 70184eV) occ=1.0>0 004895046E-010(01/1.332eV) occ=1.0>0 -005639493E-010(01-10535eV) occ=1.0>0 illouin zone samnt op: 41 wet to 0.000160>0 k = 0.0004 2.-002 2.5002 > . = 0.00076701-002662.500217> orbis, egy Mies: 002622402E+000(01 7.136eV) occ=1.0>0 001907996E+000(01 50192eV) occ=1.0>0 001261299E+000(01 3.432eV) occ=1.0>0 -003610819E-010(01-00983eV) occ=1.0>0 illouin zone samnt op: 42 wet to 0.000160>0 k = 0.0002 2.-002 2.5002 > . = 0.00046 2.-002662. 00325> orbis, egy Mies: 003355759E+000(01 90132eV) occ=1.0>0 00326053 E+00/(01 8.872eV) occ=1.0>0 001751473E+000(01 4.766eV) occ=1.0>0 -001470393E+>00(01-4.0 1eV) occ=1.0>0 illouin zone samnt op: 43 wet to 0.000160>0 k = 0.0000 2.5002 2.-002 > . = 0.-00153 00002662.-00434> orbis, egy Mies: 004251644E+>00(01110569eV) occ=1.0>0 002771199E+000(01 7.541eV) occ=1.0>0 002427669E+000(01 6.6 6eV) occ=1.0>0 -001866162E+>00(01-50078eV) occ=1.0>0 illouin zone samnt op: 44 wet to 0.000160>0 k = 0.5002 2.5002 2.-002 > . = 0.000153 00002662.-00542> orbis, egy Mies: 003355672E+000(01 90131eV) occ=1.0>0 003260587E+000(01 8.873eV) occ=1.0>0 001751478E+000(01 4.766eV) occ=1.0>0 -001470358E+>00(01-4.0 1eV) occ=1.0>0 illouin zone samnt op: 45 wet to 0.000160>0 k = 0.0004 2.5002 2.-002 > . = 0.00046 2.5002652.-00651> orbis, egy Mies: 002622444E+000(01 7.136eV) occ=1.0>0 001907937E+000(01 50192eV) occ=1.0>0 001261261E+000(01 3.432eV) occ=1.0>0 -003610198E-010(01-00982eV) occ=1.0>0 illouin zone samnt op: 46 wet to 0.000160>0 k = 0.0004 2.-004 2.5002 > . = 0.00092 2.-00531 . 00325> orbis, egy Mies: 002622537E+000(01 7.136eV) occ=1.0>0 001907355E+000(01 50190eV) occ=1.0>0 001265232E+000(01 3.443eV) occ=1.0>0 -003650693E-010(01-00993eV) occ=1.0>0 illouin zone samnt op: 47 wet to 0.000160>0 k = 0.-002 2.5004 2.-002 > . = 0.-00613 0000531 0-00434> orbis, egy Mies: 003562772E+000(01 90695eV) occ=1.0>0 002638939E+000(01 7.181eV) occ=1.0>0 004905800E-010(01/1.335eV) occ=1.0>0 -005660165E-010(01-10540eV) occ=1.0>0 illouin zone samnt op: 48 wet to 0.000160>0 k = 0.0000 2.5004 2.-002 > . = 0.-003070.000531 0-00542> orbis, egy Mies: 003560882E+000(01 90690eV) occ=1.0>0 00264 3 E+00/(01 70184eV) occ=1.0>0 004895157E-010(01/1.332eV) occ=1.0>0 -005639832E-010(01-10535eV) occ=1.0>0 illouin zone samnt op: 49 wet to 0.000160>0 k = 0.0002 2.5004 2.-002 > . = 0.0000 2.500531 .-00651> orbis, egy Mies: 002622437E+000(01 7.136eV) occ=1.0>0 001907949E+000(01 50192eV) occ=1.0>0 001261288E+000(01 3.432eV) occ=1.0>0 -003610391E-010(01-00982eV) occ=1.0>0 illouin zone samnt op: 50 wet to 0.000160>0 k = 0.0004 2.5004 2.-002 > . = 0.0003070.000531 0-00759> orbis, egy Mies: 002877957E+000(01 7.831eV) occ=1.0>0 001731491E+000(01 4.712eV) occ=1.0>0 005428276E-010(01/1.477eV) occ=1.0>0 003213547E-010(01/00874eV) occ=1.0>0 illouin zone samnt op: 51 wet to 0.000160>0 k = 0.0004 2.5004 2.5000 > . = 0.0003070.000531 0-00434> orbis, egy Mies: 002786304E+000(01 7.582eV) occ=1.0>0 002780599E+000(01 7.566eV) occ=1.0>0 001532938E+000(01 4.171eV) occ=1.0>0 -008161801E-010(01-20221eV) occ=1.0>0 illouin zone samnt op: 52 wet to 0.000160>0 k = 0.0002 2.5004 2.5000 > . = 0.0000 2.500531 .-00325> orbis, egy Mies: 003352433E+000(01 90123eV) occ=1.0>0 003258411E+000(01 8.867eV) occ=1.0>0 001755594E+000(01 4.777eV) occ=1.0>0 -001471289E+000(01-4.0 4eV) occ=1.0>0 illouin zone samnt op: 53 wet to 0.000160>0 k = 0.0000 2.5004 2.5000 > . = 0.-003070.000531 0-00217> orbis, egy Mies: 004012654E+>00(01100919eV) occ=1.0>0 004011914E+>00(01100917eV) occ=1.0>0 007805114E-010(01/20124eV) occ=1.0>0 -001355700E+>00(01-3.689eV) occ=1.0>0 illouin zone samnt op: 54 wet to 0.000160>0 k = 0.-002 2.5004 2.5000 > . = 0.-006140.000531 0-00108>l orbis, egy Mies: 003560845E+>00(01 90690eV) occ=1.0>0 00264 71E+>00(01 70184eV) occ=1.0>0 004895318E-010(01/1.332eV) occ=1.0>0 -005639935E-010(01-10535eV) occ=1.0>0 illouin zone samnt op: 55 wet to 0.000160>0 k = 0.0004 2.-004 2.5000 > . = 0.00092 2.-00531 . 000 > orbis, egy Mies: 002872495E+000(01 7.817eV) occ=1.0>0 001733666E+000(01 4.718eV) occ=1.0>0 005398187E-010(01/1.469eV) occ=1.0>0 003264707E-010(01 00888eV) occ=1.0>0 illouin zone samnt op: 56 wet to 0.000160>0 k = 0.0004 2.5002 2.5000 > . = 0.00046 2.5002652.-00325> orbis, egy Mies: 003352423E+000(01 90122eV) occ=1.0>0 003258412E+000(01 8.867eV) occ=1.0>0 001755596E+000(01 4.777eV) occ=1.0>0 -001471277E+>00(01-4.0 4eV) occ=1.0>0 illouin zone samnt op: 57 wet to 0.000160>0 k = 0.0002 2.5002 2.5000 > . = 0.000153 00002652.-00217> orbis, egy Mies: 003870131E+>00(01100531eV) occ=1.0>0 003793961E+>00(01100324eV) occ=1.0>0 003789704E+>00(01100312eV) occ=1.0>0 -002403490E+>00(01-6.540eV) occ=1.0>0 illouin zone samnt op: 58 wet to 0.000160>0 k = 0.0000 2.5002 2.5000 > . = 0.-00153 00002662.-00108>l orbis, egy Mies: 004498062E+00/(01120240eV) occ=1.0>0 004497713E+>00(01120239eV) occ=1.0>0 003196222E+000(01 8.697eV) occ=1.0>0 -002540017E+>00(01-6.912eV) occ=1.0>0 illouin zone samnt op: 59 wet to 0.000160>0 k = 0.0002 2.-002 2.5000 > . = 0.00046 2.-002662. 000 > orbis, egy Mies: 004251608E+>00(01110569eV) occ=1.0>0 002771227E+>00(01 7.541eV) occ=1.0>0 002427686E+000(01 6.6 6eV) occ=1.0>0 -001866173E+000(01-50078eV) occ=1.0>0 illouin zone samnt op: 60 wet to 0.000160>0 k = 0.0004 2.-002 2.5000 > . = 0.00076701-002662.-00108> orbis, egy Mies: 003560834E+>00(01 90690eV) occ=1.0>0 00264 53E+>00(01 70184eV) occ=1.0>0 004895341E-010(0./1.332eV) occ=1.0>0 -005639725E-010(01-10535eV) occ=1.0>0 illouin zone samnt op: 61 wet to 0.000160>0 k = 0.0004 2.5000 2.5000 > . = 0.0006132.5000 2.-00217> orbis, egy Mies: 004012655E+>00(01100919eV) occ=1.0>0 004011873E+>00(01100917eV) occ=1.0>0 007805257E-010(01/20124eV) occ=1.0>0 -001355682E+000(01-3.689eV) occ=1.0>0 illouin zone samnt op: 62 wet to 0.000160>0 k = 0.0002 2.5000 2.5000 > . = 0.0003070.0000 2.-00108>l orbis, egy Mies: 004498035E+00/(01120240eV) occ=1.0>0 004497715E+>00(01120239eV) occ=1.0>0 003196247E+000(01 8.697eV) occ=1.0>0 -002540014E+>00(01-6.912eV) occ=1.0>0 illouin zone samnt op: 63 wet to 0.000080>0 k = 0.0000 2.5000 2.5000 > . = 0.0000 2.5000 2.5000 >l orbis, egy Mies: 004989502E+00/(0113.577eV) occ=1.0>0 004989462E+00/(0113.577eV) occ=1.0>0 004989303E+>00(0113.577eV) occ=1.0>0 -002952162E+>00(01-8.033eV) occ=1.0>0 Tl BAND egy Minnn:1/-001140474427E+02 === Sow 0Contamtes === = 000 E+>00 = 000 E+>00 ======================== =assmdiant culation = ======================== Transion force removed:0(01 000 01 000 01 000 ) ============= I ssmdiants ================= I Posin s: 1 C (01 000 01 000 01 000 ) - fixed 2 C (01 1.367140.0/203679601 0096672 ) - fixed I Forces: 1 C (01 000 01 000 01 000 ) 2 C (01 000 01 000 01 000 ) C.O.M. (01 000 01 000 01 000 ) =============================================== |F| = 000 E+>0 |F|/n = 000 E+>0 max|Fatom|= 000 E+>00(01 00 eV/Angstrom) pseudopotant pl is not correctly formatted: C.cpp2 pseudopotant pl is not correctly formatted-bad blouiiouone sa: C.cpp2 Gegy s ed formatted_stress_filename: ./perm5/C.cpp2 ====================== =aStress culation = ====================== ============= ke ============== S = (01 -1.338232.500066969 01 00 4 ) (01 000 670.0-1.1586 01 000 68 ) (01 004735701 00473550.0-1.419550) =================================================== |S| = 0024587E+01 pressure = -.131E+>1 au = -.384E+03 Mbar = -.384E+05 GPa = -.379E+09 atm ====================== =aStress culation = ====================== ============= coulomb ============== S = (01 -000781201 000392601 000 132) (01 000 232.5-000675301 000 232) (01 000277601 000277601 -000829 ) =================================================== |S| = 0014359E+00 pressure = -.762E-010au = -.224E+>2 Mbar = -.224E+>4 GPa = -.221E+>8 atm ====================== =aStress culation = ====================== ============= lo lat============== S = (01 000514701 -000265701 -000 552) (01 -000 9701 0004408 -000 962) (01 -000187901 -000187901 000548 ) =================================================== |S| = 0094919E-01 pressure = 00501E-010au = 00147E+>2 Mbar = 00147E+>4 GPa = 00146E+>8 atm ====================== =aStress culation = ====================== ============= nonlo lat============== S = (01 000479601 -00024032.5-00000032) (01 -000000601 000415101 -00000060) (01 -000169901 -000169901 0005089 ) =================================================== |S| = 0088135E-01 pressure = 00468E-010au = 00138E+02 Mbar = 00138E+04 GPa = 00136E+>8 atm ====================== =aStress culation = ====================== ============= xc1t============== S = (01 00271232.5-001356901 -0000 52) (01 -000000901 002348501 -00000090) (01 -000959501 -000959501 0028771 ) =================================================== |S| = 0049832E+00 pressure = 00265E+>00au = 00778E+02 Mbar = 00778E+04 GPa = 00768E+>8 atm ====================== =aStress culation = ====================== ============= xct============== S = (01 00271232.5-001356901 -0000 52) (01 -000000901 002348501 -00000090) (01 -000959501 -000959501 0028771 ) =================================================== |S| = 0049832E+00 pressure = 00265E+>00au = 00778E+02 Mbar = 00778E+04 GPa = 00768E+>8 atm ====================== =aStress culation = ====================== ============= ewaldt============== S = (01 100472401 -005232301 000 252) (01 00 4501 009071701 00 440) (01 -003699901 -003699901 1011 68 ) =================================================== |S| = 0019238E+01 pressure = 00102E+010au = 00301E+03 Mbar = 00301E+05 GPa = 00297E+09 atm ====================== =aStress culation = ====================== ============= al gsmdiant ============== S = (01 00 15601 -000 5801 00 140) (01 000 2401 00 14701 000 240) (01 -000004001 -000004101 00 161 ) =================================================== |S| = 0028279E-02 pressure = 00155E-020au = 00456E+000Mbar = 00456E+02 GPa = 00450E+>6 atm dE/da = 01 00 147 dE/db = 01 00 147 dE/dc = 01 00 147 dE/dalpha = 01 00 303 dE/dbeta = 01 00 202 dE/dgamma = 01 00 130 ====================== =aStress culation = ====================== ============= Intern Stress Tensor ============== S = (01 -000000901 -000000201 -00000012) (01 -000000201 -000001101 -00000012) (01 -000000101 -000000101 -0000008 ) =================================================== |S| = 0016543E-03 pressure = -.931E-040au = -.274E-010Mbar = -.274E+>10GPa = -.270E+05 atm Writing Crys logsmphic Informat File:./perm5/diamondfcc555.opt.cif - cell not shif ed (nwpw:cif_shif _cell .false.) output psi filename:./perm5/diamondfcc.movecs == Timing == cput lefin seconds prologue n:1/000178665E+>1 main loop n:1/000385985E+>1 epilogue n:1/000372744E+>0 al n:1/000601924E+>1 cput le/ptep:1/000142957E+000 (01 27 evaltion s,01 110linesearches) T lefppant doing al nnnnptep FFTs :1/000895658E-010000331725E-02 dot products :1/000268864E+>00 00995794E-02 geodesic :1/000209964E+>00 00777645E-02 ffm_dgemm :1/0000 E+>00 000 E+>0 fmf_dgemm :1/0000 E+>00 000 E+>0 m_diagon ize :1/0000 E+>00 000 E+>0 - m_tredq :1/0000 E+>00 000 E+>0 - m_getdiags :1/0000 E+>00 000 E+>0 - m_tqliq :1/0000 E+>00 000 E+>0 - m_eigsrt :1/0000 E+>00 000 E+>0 exchange correion :1/000108608E+>00 00402253E-02 lo latpseudopotant pls :1/000140691E-02/000521077E-04 non-lo latpseudopotant pls :1/000112174E+>00 00415459E-02 hartree potant pls :1/000245762E-02/000910229E-04 )] - interacn :1/000518455E-010 00192021E-02 structure facnors :1/000532385E-02/000197180E-03 phase facnors :1/0000 E+>00 000 E+>0 masking and packing :1/000105393E+>00000390344E-02 queue fft :1/000668916E+000000247747E-01 queue fft (ser pl) :1/000387669E+000 00143581E-01 queue fft (message passing):1/000249238E+000 00923104E-02 HFX potant pl :1/0000 E+>00 000 E+>0 qmmm LJ :1/0000 E+>00 000 E+>0 qmmm residupl Q :1/0000 E+>00 000 E+>0 JOBJOB COMPLET Sat Sep 11 16:13:54:49n0 <<< Step Egy MinnnnnnDelta EnnnGmaxnnnnnGrms Xrms XmaxnnnW lt le @ 301 -11.404744271 702D-06 00 161 000 73 000 83 000 18101 53.0 ok Restricting over lnptep due to uphi lnmon . alpha 0.0050 ********************************************************** * * * NWPW BAND Culation * * * * [(dled Grassman/St/Stiefelnmanifold implemanton )] * * * * [ NorthWest Chemistry implemanton ] * * * * vers #1.1 2.501/31/03 * * * * A pseudopotant pl plane-e ba band structure progsmm * * withillouin zone samsampling for optimizing crys s,0* * slabs,0and polymers.nnDevelopGraby Eric J. Bylaska * * , Edoardo Apra,0and Patrick Nichols * * * ********************************************************** JOBJOB RTED Sat Sep 11 16:13:54:49n0 <<< ================ input data ======================== BlouiiouonZ samVecnors do not match! pseudopotant pl is not correctly formatted: C.cpp pseudopotant pl is not correctly formatted---bad blouiiouone sa: C.cpp Gegy s ed formatted_filename: ./perm5/C.cpp Error reading psi - bad unitcell Ignored if the fouinwing pmeters o is set set nwpw:psi_noiontice .true. Error reading psi - bad unitcell Ignored if the fouinwing pmeters o is set set nwpw:psi_noiontice .true. Error reading psi - bad unitcell Ignored if the fouinwing pmeters o is set set nwpw:psi_noiontice .true. input psi filename:./perm5/diamondfcc.movecs Warning - Orthogon izon performed, low ,e sa: 1 13 - error(before) 0.00131536E-05 (01004 E+>1) - error(afs o)= 00266454E-14 (01004 E+>1) Warning - Orthogon izon performed, low ,e sa: 1 15 - error(before) 0.00103538E-05 (01004 E+>1) - error(afs o)= 00177636E-14 (01004 E+>1) Warning - Orthogon izon performed, low ,e sa: 1 23 - error(before) 0.00103540E-05 (01004 E+>1) - error(afs o)= 000 E+>00(01004 E+>1) Warning - Orthogon izon performed, low ,e sa: 1 38 - error(before) 0.00918511E-06 (01004 E+>1) - error(afs o)= 00133227E-14 (01004 E+>1) Warning - Orthogon izon performed, low ,e sa: 1 53 - error(before) 0.00131535E-05 (01004 E+>1) - error(afs o)= 00177636E-14 (01004 E+>1) Warning - Orthogon izon performed, low ,e sa: 1 55 - error(before) 0.00103542E-05 (01004 E+>1) - error(afs o)= 00133227E-14 (01004 E+>1) Warning - Orthogon izon performed, low ,e sa: 1 58 - error(before) 0.00918462E-06 (01004 E+>1) - error(afs o)= 00888178E-15 (01004 E+>1) Warning - Orthogon izon performed, low ,e sa: 1 61 - error(before) 0.00131536E-05 (01004 E+>1) - error(afs o)= 000 E+>00(01004 E+>1) Warning - Orthogon izon performed, low ,e sa: 1 62 - error(before) 0.00918474E-06 (01004 E+>1) - error(afs o)= 00133227E-14 (01004 E+>1) Fixed posin s: 101 2 numb o of processors used:0000000000000004 processor grid00000000000: 10x 10x 4 par lelnmapping :000000000hi b ot opn s: bouodary condin s = periodic (vers 3) electr low 00000000= restricted exchange-correion = PBE96 (White0and Bird) pmeters oizon elemants involved n the clupter: 1: C core charga: 4.<< a2= 0.0000 30.040730 000 2 > a3= 0.01.367 0/20368 3.86 0> reciprocal: b1= 0.01.5351 -00001 0-00543 > b2= 0.-007680.01.329 0-00543 > b3= 0.0000 2.-0000101 1.628 > iontice:0000a=0.040730 b=0.040730 c=0.040730 alpha 0.59.932 beta 0.59.932 gamma 0.59.932 volume :00000007407 ewaldtsummat : cut smdius= 01 3.0 and 8 madelung= 1.79174664 blouin zone sa: numb o of e samnt ops: 63 wet to 0. 00016 ks= 0.0004 2.5004 2.5004 2>, k= 0.0003070.000531 0 00217> wet to 0. 00016 ks= 0.0002 2.5004 2.5004 2>, k= 0.0000 2.500531 . 00325> wet to 0. 00016 ks= 0.0000 2.5004 2.5004 2>, k= 0.-003070.000531 0 00434> wet to 0. 00016 ks= 0.-002 2.5004 2.5004 2>, k= 0.-006140.000531 0 00543> wet to 0. 00016 ks= 0.-004 2.5004 2.5004 2>, k= 0.-00921 0 005322.500651> wet to 0. 00016 ks= 0.0004 2.5002 2.5004 2>, k= 0.00046 2.5002652.500325> wet to 0. 00016 ks= 0.0002 2.5002 2.5004 2>, k= 0.000153 00002652.500434> wet to 0. 00016 ks= 0.0000 2.5002 2.5004 2>, k= 0.-00154 00002662.500543> wet to 0. 00016 ks= 0.-002 2.5002 2.5004 2>, k= 0.-00461 00002662.500651> wet to 0. 00016 ks= 0.-004 2.5002 2.5004 2>, k= 0.-007680.0002662.500760> wet to 0. 00016 ks= 0.0004 2.5000 2.5004 2>, k= 0.0006140.-0000101 00434> wet to 0. 00016 ks= 0.0002 2.5000 2.5004 2>, k= 0.0003070.0000 2.500543> wet to 0. 00016 ks= 0.0000 2.5000 2.5004 2>, k= 0.0000 2.5000 2.500651> wet to 0. 00016 ks= 0.-002 2.5000 2.5004 2>, k= 0.-003070.0000 2.500760> wet to 0. 00016 ks= 0.0004 2.5000 2.-004 2>, k= 0.0006140.5000 2.-00869> wet to 0. 00016 ks= 0.0004 2.-002 2.5004 2>, k= 0.00076701-002662.500543> wet to 0. 00016 ks= 0.0002 2.-002 2.5004 2>, k= 0.00046 2.-002662.500651> wet to 0. 00016 ks= 0.5000 2.-002 2.5004 2>, k= 0.000153 0-002662.500760> wet to 0. 00016 ks= 0.0002 2.5002 2.-004 2>, k= 0.000154 00002662.-00869> wet to 0. 00016 ks= 0.0004 2.5002 2.-004 2>, k= 0.000461 00002662.-00977> wet to 0. 00016 ks= 0.0004 2.-004 2.5004 2>, k= 0.000921 0-005322.500651> wet to 0. 00016 ks= 0.0002 2.-004 2.5004 2>, k= 0.0006140.-005322.500760> wet to 0. 00016 ks= 0.0000 2.5004 2.-004 2>, k= 0.-003070.0005322.-00869> wet to 0. 00016 ks= 0.0002 2.5004 2.-004 2>, k= 0.0000 2.5005322.-00977> wet to 0. 00016 ks= 0.0004 2.5004 2.-004 2>, k= 0.0003070.0005322.-1.086> wet to 0. 00016 ks= 0.0004 2.5004 2.0002 2>, k= 0.0003070.000531 0-00109> wet to 0. 00016 ks= 0.0002 2.5004 2.0002 2>, k= 0.0000 2.500531 . 00000> wet to 0. 00016 ks= 0.0000 2.5004 2.0002 2>, k= 0.-003070.000531 0 00108>l wet to 0. 00016 ks= 0.-002 2.5004 2.5002 2>, k= 0.-006140.0005322.500217> wet to 0. 00016 ks= 0.-004 2.5004 2.5002 2>, k= 0.-00921 0 005322.500326> wet to 0. 00016 ks= 0.0004 2.5002 2.0002 2>, k= 0.00046 2.5002652.5000 > wet to 0. 00016 ks= 0.0002 2.5002 2.0002 2>, k= 0.000153 00002662. 00108>l wet to 0. 00016 ks= 0.0000 2.5002 2.0002 2>, k= 0.-00154 00002662.500217> wet to 0. 00016 ks= 0.-002 2.5002 2.0002 2>, k= 0.-00461 00002662.500326> wet to 0. 00016 ks= 0.0004 2.-002 2.-002 2>, k= 0.000768 0-002662.-00434> wet to 0. 00016 ks= 0.0004 2.5000 2.0002 2>, k= 0.0006140.5000 2. 00108>l wet to 0. 00016 ks= 0.0002 2.5000 2.5002 2>, k= 0.0003070.0000 2.500217> wet to 0. 00016 ks= 0.0000 2.5000 2.5002 2>, k= 0.0000 2.5000 2.500326> wet to 0. 00016 ks= 0.0002 2.5000 2.-002 2>, k= 0.0003070.0000 2.-00434> wet to 0. 00016 ks= 0.0004 2.5000 2.-002 2>, k= 0.0006140.5000 2.-00543> wet to 0. 00016 ks= 0.0004 2.-002 2.5002 2>, k= 0.000768 0-002662.500217> wet to 0. 00016 ks= 0.0002 2.-002 2.5002 2>, k= 0.000461 0-002662.500326> wet to 0. 00016 ks= 0.0000 2.5002 2.-002 2>, k= 0.-00154 00002662.-00434> wet to 0. 00016 ks= 0.0002 2.5002 2.-002 2>, k= 0.000153 00002662.-00543> wet to 0. 00016 ks= 0.0004 2.5002 2.-002 2>, k= 0.00046 2.5002662.-00652> wet to 0. 00016 ks= 0.0004 2.-004 2.5002 2>, k= 0.000921 0-005322.500326> wet to 0. 00016 ks= 0.-002 2.5004 2.-002 2>, k= 0.-006140.0005322.-00434> wet to 0. 00016 ks= 0.0000 2.5004 2.-002 2>, k= 0.-003070.0005322.-00543> wet to 0. 00016 ks= 0.0002 2.5004 2.-002 2>, k= 0.0000 2.5005322.-00652> wet to 0. 00016 ks= 0.0004 2.5004 2.-002 2>, k= 0.0003070.000531 0-00760> wet to 0. 00016 ks= 0.0004 2.5004 2.5000 2>, k= 0.0003070.000531 0-00434> wet to 0. 00016 ks= 0.0002 2.5004 2.5000 2>, k= 0.0000 2.500531 .-00326> wet to 0. 00016 ks= 0.0000 2.5004 2.5000 2>, k= 0.-003070.0005322.-00217> wet to 0. 00016 ks= 0.-002 2.5004 2.5000 2>, k= 0.-006140.0005322.-00109> wet to 0. 00016 ks= 0.0004 2.-004 2.5000 2>, k= 0.000921 0-005322.5000 > wet to 0. 00016 ks= 0.0004 2.5002 2.5000 2>, k= 0.00046 2.5002662.-00326> wet to 0. 00016 ks= 0.0002 2.5002 2.5000 2>, k= 0.000153 00002662.-00217> wet to 0. 00016 ks= 0.0000 2.5002 2.5000 2>, k= 0.-00154 00002662.-00109> wet to 0. 00016 ks= 0.0002 2.-002 2.5000 2>, k= 0.000461 0-002662.5000 > wet to 0. 00016 ks= 0.0004 2.-002 2.5000 2>, k= 0.000768 0-002662.-00109> wet to 0. 00016 ks= 0.0004 2.0000 2.5000 2>, k= 0.0006140.5000 2.-00217> wet to 0. 00016 ks= 0.0002 2.5000 2.5000 2>, k= 0.0003070.0000 2.-00109> wet to 0. 00008 ks= 0.0000 2.5000 2.5000 2>, k= 0.0000 2.5000 2.5000 > computon gsids: densitinnnnncutoff= 7000 2.ffo 0.16x0.16x0.16(01 1875 e bas01 1875 per task) e bafnc 1ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 745 e bas01 745 per task) e bafnc 2ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 750 e bas01 750 per task) e bafnc 3ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 749 e bas01 749 per task) e bafnc 4ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 736 e bas01 736 per task) e bafnc 5ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 747 e bas01 747 per task) e bafnc 6ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 750 e bas01 750 per task) e bafnc 7ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 734 e bas01 734 per task) e bafnc 8ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 750 e bas01 750 per task) e bafnc 9ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 737 e bas01 737 per task) e bafnc 10ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 737 e bas01 737 per task) e bafnc 11ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 749 e bas01 749 per task) e bafnc 12ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 750 e bas01 750 per task) e bafnc 13ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 745 e bas01 745 per task) e bafnc 14ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 747 e bas01 747 per task) e bafnc 15ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 736 e bas01 736 per task) e bafnc 16ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 736 e bas01 736 per task) e bafnc 17ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 737 e bas01 737 per task) e bafnc 18ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 747 e bas01 747 per task) e bafnc 19ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 747 e bas01 747 per task) e bafnc 20ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 737 e bas01 737 per task) e bafnc 21ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 747 e bas01 747 per task) e bafnc 22ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 737 e bas01 737 per task) e bafnc 23ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 736 e bas01 736 per task) e bafnc 24ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 737 e bas01 737 per task) e bafnc 25ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 747 e bas01 747 per task) e bafnc 26ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 750 e bas01 750 per task) e bafnc 27ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 734 e bas01 734 per task) e bafnc 28ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 750 e bas01 750 per task) e bafnc 29ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 737 e bas01 737 per task) e bafnc 30ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 737 e bas01 737 per task) e bafnc 31ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 734 e bas01 734 per task) e bafnc 32ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 733 e bas01 733 per task) e bafnc 33ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 745 e bas01 745 per task) e bafnc 34ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 750 e bas01 750 per task) e bafnc 35ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 747 e bas01 747 per task) e bafnc 36ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 750 e bas01 750 per task) e bafnc 37ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 745 e bas01 745 per task) e bafnc 38ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 733 e bas01 733 per task) e bafnc 39ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 734 e bas01 734 per task) e bafnc 40ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 747 e bas01 747 per task) e bafnc 41ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 737 e bas01 737 per task) e bafnc 42ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 750 e bas01 750 per task) e bafnc 43ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 734 e bas01 734 per task) e bafnc 44ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 750 e bas01 750 per task) e bafnc 45ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 737 e bas01 737 per task) e bafnc 46ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 737 e bas01 737 per task) e bafnc 47ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 747 e bas01 747 per task) e bafnc 48ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 747 e bas01 747 per task) e bafnc 49ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 737 e bas01 737 per task) e bafnc 50ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 736 e bas01 736 per task) e bafnc 51ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 749 e bas01 749 per task) e bafnc 52ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 750 e bas01 750 per task) e bafnc 53ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 745 e bas01 745 per task) e bafnc 54ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 747 e bas01 747 per task) e bafnc 55ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 736 e bas01 736 per task) e bafnc 56ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 750 e bas01 750 per task) e bafnc 57ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 745 e bas01 745 per task) e bafnc 58ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 733 e bas01 733 per task) e bafnc 59ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 734 e bas01 734 per task) e bafnc 60ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 747 e bas01 747 per task) e bafnc 61ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 745 e bas01 745 per task) e bafnc 62ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 733 e bas01 733 per task) e bafnc 63ncutoff= 3500 2.ffo 0.16x0.16x0.16(01 725 e bas01 725 per task) techni latpmeters os: t lefptep= 5.80 ficticious mass= 04 .0 tolerance=.100E-06 (egy Mi) 0.100E-06 (densiti) maximum iteran s = 10 2( 10 ingy 10 outy ) = egy Minculation = ======== dled Grassman/Stn lmbfgs iteran ======== JOBITERATION RTED Sat Sep 11 16:13:54:51n0 <<< iter Egy Minnnnnn nnDeltaEnnnn nnDeltaRho 1 2.5-001140474721E+>201 -00264 2E-0701 0014439E-05 2 2.5-001140474723E+>201 -0016149E-0701 0031971E-10 *** tolerance ok. iteran termtes ed. JOBITERATION END Sat Sep 11 16:13:54:52n0 <<< ============= tsummary of results ================= numb o of electr s: low 0up= 01 4.0 0 2.down= 01 4.0 0 2(relatspace) al egy Minnnn:1/-001140474723E+>20(01 -0057024E+>1/ ) al orbis, egy My:1/0001354206206E+>10(01 0033855E+>0/electr ) hartree egy Minnnn:1/0009574178095E+000(01 00023935E+>0/electr ) exc-corr egy Minnnn:1/-003583965764E+>10(01 -0089599E+00/electr ) )] - egy Minnnn:1/-001289038332E+020(01 -0064452E+>1/ ) K.S. kinetic egy Min:1/00082330 211E+>10(01 0020583E+>1/electr ) K.S. V_l egy Minnnn:1/-001553357794E+020(01 -0038834E+>1/electr ) K.S. V_nl egy Minnnn:1/-001016457974E+>00(01 -0025411E-01/electr ) K.S. V_Hart egy Minn:1/0001914835619E+>10(01 0047871E+>0/electr ) K.S. V_xc egy Minnnn:1/-004672813456E+010(01 -0011682E+01/electr ) K.S. V_so egy Minnnn:1/0000000000000E+000(01 00000000E+00/electr ) Vir pl Coefficiant n:1/-002234082485E+>1 illouin zone samnt op: 1 wet to 0.000160>0 k = 0.0004 2.5004 2.5004 > . = 0.0003070.000531 0 00217> orbis, egy Mies: 004034312E+000(01100978eV) occ=1.0>0 004034242E+000(01100978eV) occ=1.0>0 007859864E-010(01/20139eV) occ=1.0>0 -001352835E+00/(01-3.681eV) occ=1.0>0 illouin zone samnt op: 2 wet to 0.000160>0 k = 0.0002 2.5004 2.5004 > . = 0.0000 2.500531 . 00325> orbis, egy Mies: 003372987E+000(01 90178eV) occ=1.0>0 003275246E+000(01 8.912eV) occ=1.0>0 001762317E+>00(01040796eV) occ=1.0>0 -001466235E+00/(01-3.990eV) occ=1.0>0 illouin zone samnt op: 3 wet to 0.000160>0 k = 0.0000 2.5004 2.5004 > . = 0.-003070.000531 0 00434> orbis, egy Mies: 002799543E+>00(01 70618eV) occ=1.0>0 002792045E+000(01 7.598eV) occ=1.0>0 001546571E+000(01 4.208eV) occ=1.0>0 -008073611E-010(01-20197eV) occ=1.0>0 illouin zone samnt op: 4 wet to 0.000160>0 k = 0.-002 2.5004 2.5004 > . = 0.-006140.000531 0 00543> orbis, egy Mies: 002891367E+000(01 7.868eV) occ=1.0>0 001740314E+000(01 4.736eV) occ=1.0>0 005547461E-010(0./1.510eV) occ=1.0>0 003327456E-010(01 00905eV) occ=1.0>0 illouin zone samnt op: 5 wet to 0.000160>0 k = 0.-004 2.5004 2.5004 > . = 0.-00921 0 005322.500651> orbis, egy Mies: 003580613E+000(01 90743eV) occ=1.0>0 002657513E+>00(01 70232eV) occ=1.0>0 5004988001E-010(0./1.357eV) occ=1.0>0 -005623061E-010(0.-10530eV) occ=1.0>0 illouin zone samnt op: 6 wet to 0.000160>0 k = 0.0004 2.5002 2.5004 > . = 0.00046 2.5002652.500325> orbis, egy Mies: 003373038E+000(01 90179eV) occ=1.0>0 003275203E+>00(01 8.912eV) occ=1.0>0 001762321E+>00(01040796eV) occ=1.0>0 -001466250E+00/(01-3.990eV) occ=1.0>0 illouin zone samnt op: 7 wet to 0.000160>0 k = 0.0002 2.5002 2.5004 > . = 0.000153 00002652.500434> orbis, egy Mies: 004269050E+00/(01110617eV) occ=1.0>0 002780836E+000(01 7.567eV) occ=1.0>0 002443081E+>00(01060648eV) occ=1.0>0 -001861543E+>00(01-50066eV) occ=1.0>0 illouin zone samnt op: 8 wet to 0.000160>0 k = 0.0000 2.5002 2.5004 > . = 0.-00154 00002662.500543> orbis, egy Mies: 003365471E+000(01 90158eV) occ=1.0>0 003272885E+>00(01 8.9 6eV) occ=1.0>0 001768563E+>00(01040813eV) occ=1.0>0 -001463587E+000(01-3.983eV) occ=1.0>0 llouin zone samnt op: 9 wet to 0.000160>0 k = 0.-002 2.5002 2.5004 > . = 0.-00461 00002662.500651> orbis, egy Mies: 002634057E+000(01 7.168eV) occ=1.0>0 001918308E+>00(01 50220eV) occ=1.0>0 001273929E+000(01 30467eV) occ=1.0>0 -003502457E-010(0.-00953eV) occ=1.0>0 llouin zone samnt op: 10 wet to 0.000160>0 k = 0.-004 2.5002 2.5004 > . = 0.-007680.0002662.500760> orbis, egy Mies: 002634133E+000(01 7.168eV) occ=1.0>0 001917587E+000(01 50218eV) occ=1.0>0 001279146E+000(01 30481eV) occ=1.0>0 -003555648E-010(0.-00968eV) occ=1.0>0 llouin zone samnt op: 11 wet to 0.000160>0 k = 0.0004 2.5000 2.5004 > . = 0.0006140.-0000101 00434> orbis, egy Mies: 002799606E+>00(01 70618eV) occ=1.0>0 002792074E+>00(01 7.598eV) occ=1.0>0 001546510E+000(01 4.208eV) occ=1.0>0 -008073966E-010(01-20197eV) occ=1.0>0 illouin zone samnt op: 12 wet to 0.000160>0 k = 0.0002 2.5000 2.5004 > . = 0.0003070.0000 2.500543> orbis, egy Mies: 003365502E+00/(01 90158eV) occ=1.0>0 003272829E+000(01 8.9 6eV) occ=1.0>0 001768591E+>00(01040813eV) occ=1.0>0 -001463608E+>00(01-3.983eV) occ=1.0>0 llouin zone samnt op: 13 wet to 0.000160>0 k = 0.0000 2.5000 2.5004 > . = 0.0000 2.5000 2.500651> orbis, egy Mies: 004028444E+>00(01100962eV) occ=1.0>0 5004026890E+>00(01100958eV) occ=1.0>0 0079 6354E-010(01/20151eV) occ=1.0>0 -001347250E+00/(01-3.666eV) occ=1.0>0 illouin zone samnt op: 14 wet to 0.000160>0 k = 0.-002 2.5000 2.5004 > . = 0.-003070.0000 2.500760> orbis, egy Mies: 003574765E+000(01 90728eV) occ=1.0>0 002653053E+>00(01 70219eV) occ=1.0>0 004981254E-010(01/1.355eV) occ=1.0>0 -005528083E-010(0.-10504eV) occ=1.0>0 illouin zone samnt op: 15 wet to 0.000160>0 k = 0.0004 2.5000 2.-004 > . = 0.0006140.5000 2.-00869> orbis, egy Mies: 002884591E+>00(0107.849eV) occ=1.0>0 001743264E+000(01 4.744eV) occ=1.0>0 005507238E-010(01/1.499eV) occ=1.0>0 003395034E-010(01 00924eV) occ=1.0>0 illouin zone samnt op: 16 wet to 0.000160>0 k = 0.0004 2.-002 2.5004 > . = 0.00076701-002662.500543> orbis, egy Mies: 002891431E+>00(0107.868eV) occ=1.0>0 001740323E+>00(01040736eV) occ=1.0>0 005547077E-010(0./1.509eV) occ=1.0>0 003327014E-010(01 00905eV) occ=1.0>0 illouin zone samnt op: 17 wet to 0.000160>0 k = 0.0002 2.-002 2.5004 > . = 0.00046 2.-002662.500651> orbis, egy Mies: 002634026E+000(01 7.168eV) occ=1.0>0 001918352E+>00(01 50220eV) occ=1.0>0 001273954E+000(01 30467eV) occ=1.0>0 -003502877E-010(0.-00953eV) occ=1.0>0 llouin zone samnt op: 18 wet to 0.000160>0 k = 0.0000 2.-002 2.5004 > . = 0.000153 0-002662.500760> orbis, egy Mies: 003574723E+000(01 90727eV) occ=1.0>0 002653099E+>00(01 70220eV) occ=1.0>0 004981461E-010(0./1.356eV) occ=1.0>0 -005528235E-010(0.-10504eV) occ=1.0>0 illouin zone samnt op: 19 wet to 0.000160>0 k = 0.0002 2.5002 2.-004 > . = 0.000154 00002662.-00869> orbis, egy Mies: 003577114E+000(01 90734eV) occ=1.0>0 002651746E+>00(01 70216eV) occ=1.0>0 004995654E-010(01/1.359eV) occ=1.0>0 -005554997E-010(0.-10512eV) occ=1.0>0 illouin zone samnt op: 20 wet to 0.000160>0 k = 0.0004 2.5002 2.-004 > . = 0.000461 00002662.-00977> orbis, egy Mies: 002634126E+000(01 7.168eV) occ=1.0>0 001917601E+000(01 50218eV) occ=1.0>0 001279155E+000(01 30481eV) occ=1.0>0 -003555655E-010(0.-00968eV) occ=1.0>0 llouin zone samnt op: 21 wet to 0.000160>0 k = 0.0004 2.-004 2.5004 > . = 0.000921 0-005322.500651> orbis, egy Mies: 003580667E+000(01 90744eV) occ=1.0>0 00265746 E+>00(01 70231eV) occ=1.0>0 004987858E-010(0./1.357eV) occ=1.0>0 -005623031E-010(0.-10530eV) occ=1.0>0 illouin zone samnt op: 22 wet to 0.000160>0 k = 0.0002 2.-004 2.5004 > . = 0.0006140.-005322.500760> orbis, egy Mies: 002634164E+000(01 7.168eV) occ=1.0>0 001917539E+000(01 50218eV) occ=1.0>0 001279145E+000(01 30481eV) occ=1.0>0 -003555470E-010(0.-00968eV) occ=1.0>0 llouin zone samnt op: 23 wet to 0.000160>0 k = 0.0000 2.5004 2.-004 > . = 0.-003070.0005322.-00869> orbis, egy Mies: 002884559E+>00(0107.849eV) occ=1.0>0 001743242E+000(01 4.744eV) occ=1.0>0 005507796E-010(01/1.499eV) occ=1.0>0 003395174E-010(01 00924eV) occ=1.0>0 illouin zone samnt op: 24 wet to 0.000160>0 k = 0.5002 2.5004 2.-004 > . = 0.0000 2.5005322.-00977> orbis, egy Mies: 002634144E+000(01 7.168eV) occ=1.0>0 001917583E+000(01 50218eV) occ=1.0>0 001279163E+>00(01030481eV) occ=1.0>0 -003555415E-010(0.-00967eV) occ=1.0>0 illouin zone samnt op: 25 wet to 0.000160>0 k = 0.0004 2.5004 2.-004 > . = 0.0003070.0005322.-1.086> orbis, egy Mies: 003580588E+000(01 90743eV) occ=1.0>0 00265754 E+>00(01 70232eV) occ=1.0>0 5004988084E-010(0./1.357eV) occ=1.0>0 -005623096E-010(01-10530eV) occ=1.0>0 illouin zone samnt op: 26 wet to 0.000160>0 k = 0.0004 2.5004 2.5002 > . = 0.0003070.000531 0-00109> orbis, egy Mies: 003372964E+000(01 90178eV) occ=1.0>0 003275271E+000(01 8.913eV) occ=1.0>0 001762312E+000(01 4.796eV) occ=1.0>0 -001466226E+000(01-3.990eV) occ=1.0>0 illouin zone samnt op: 27 wet to 0.000160>0 k = 0.0002 2.5004 2.5002 > . = 0.0000 2.500531 . 00000> orbis, egy Mies: 004269121E+>00(01110617eV) occ=1.0>0 002780768E+>00(01 7.567eV) occ=1.0>0 002443058E+>00(01 60648eV) occ=1.0>0 -001861536E+000(01-50066eV) occ=1.0>0 illouin zone samnt op: 28 wet to 0.000160>0 k = 0.0000 2.5004 2.5002 > . = 0.-003070.000531 0 00108>l orbis, egy Mies: 003365479E+000(01 90158eV) occ=1.0>0 003272884E+000(01 8.9 6eV) occ=1.0>0 001768561E+>00(01040813eV) occ=1.0>0 -001463598E+>00(01-3.983eV) occ=1.0>0 llouin zone samnt op: 29 wet to 0.000160>0 k = 0.-002 2.5004 2.5002 > . = 0.-006140.0005322.500217> orbis, egy Mies: 002634038E+000(01 7.168eV) occ=1.0>0 001918347E+000(01 50220eV) occ=1.0>0 001273976E+000(01 30467eV) occ=1.0>0 -003502689E-010(0.-00953eV) occ=1.0>0 llouin zone samnt op: 30 wet to 0.000160>0 k = 0.-004 2.5004 2.5002 > . = 0.-00921 0 005322.500326> orbis, egy Mies: 002634160E+000(01 7.168eV) occ=1.0>0 001917559E+000(01 50218eV) occ=1.0>0 001279159E+>00(01030481eV) occ=1.0>0 -003555285E-010(0.-00967eV) occ=1.0>0 illouin zone samnt op: 31 wet to 0.000160>0 k = 0.0004 2.5002 2.5002 > . = 0.00046 2.5002652.5000 > orbis, egy Mies: 004269073E+>00(01110617eV) occ=1.0>0 002780815E+>00(01 7.567eV) occ=1.0>0 002443073E+>00(01060648eV) occ=1.0>0 -001861540E+000(01-50066eV) occ=1.0>0 illouin zone samnt op: 32 wet to 0.000160>0 k = 0.0002 2.5002 2.5002 > . = 0.000153 00002662. 00108>l orbis, egy Mies: 004518642E+000(0112.296eV) occ=1.0>0 004518587E+000(0112.296eV) occ=1.0>0 003203341E+000(01 8.717eV) occ=1.0>0 -002535663E+>00(01-6.9 0eV) occ=1.0>0 illouin zone samnt op: 33 wet to 0.000160>0 k = 0.0000 2.5002 2.5002 > . = 0.-00154 00002662.500217> orbis, egy Mies: 003887710E+>00(01100579eV) occ=1.0>0 003809345E+000(01100366eV) occ=1.0>0 003803750E+>00(01100351eV) occ=1.0>0 -002397758E+>00(01-6.525eV) occ=1.0>0 illouin zone samnt op: 34 wet to 0.000160>0 k = 0.-002 2.5002 2.5002 > . = 0.-00461 00002662.500326> orbis, egy Mies: 003369734E+000(01 90170eV) occ=1.0>0 003275774E+000(01 8.914eV) occ=1.0>0 001763133E+000(01 4.798eV) occ=1.0>0 -001462383E+000(01-3.979eV) occ=1.0>0 illouin zone samnt op: 35 wet to 0.000160>0 k = 0.0004 2.-002 2.-002 > . = 0.000768 0-002662.-00434> orbis, egy Mies: 003577141E+000(01 90734eV) occ=1.0>0 002651722E+>00(01 7.216eV) occ=1.0>0 004995566E-010(01/1.359eV) occ=1.0>0 -005554991E-010(0.-10512eV) occ=1.0>0 illouin zone samnt op: 36 wet to 0.000160>0 k = 0.0004 2.5000 2.5002 > . = 0.0006140.5000 2. 00108>l orbis, egy Mies: 003365503E+000(01 90158eV) occ=1.0>0 003272829E+000(01 8.9 6eV) occ=1.0>0 001768591E+>00(01040813eV) occ=1.0>0 -001463610E+>00(01-3.983eV) occ=1.0>0 llouin zone samnt op: 37 wet to 0.000160>0 k = 0.0002 2.5000 2.5002 > . = 0.0003070.0000 2.500217> orbis, egy Mies: 003887652E+>00(01100579eV) occ=1.0>0 003809390E+>00(01100366eV) occ=1.0>0 003803769E+>00(01100351eV) occ=1.0>0 -002397768E+>00(01-6.525eV) occ=1.0>0 illouin zone samnt op: 38 wet to 0.000160>0 k = 0.0000 2.5000 2.5002 > . = 0.0000 2.5000 2.500326> orbis, egy Mies: 004514487E+000(0112.285eV) occ=1.0>0 004514444E+>00(0112.285eV) occ=1.0>0 003211257E+000(01 8.738eV) occ=1.0>0 -002534435E+>00(01-6.897eV) occ=1.0>0 illouin zone samnt op: 39 wet to 0.000160>0 k = 0.0002 2.5000 2.-002 > . = 0.0003070.0000 2.-00434> orbis, egy Mies: 004267696E+>00(01110613eV) occ=1.0>0 002784158E+>00(01 7.576eV) occ=1.0>0 002441487E+000(01060644eV) occ=1.0>0 -001859046E+000(01-50059eV) occ=1.0>0 illouin zone samnt op: 40 wet to 0.000160>0 k = 0.0004 2.5000 2.-002 > . = 0.0006140.5000 2.-00543> orbis, egy Mies: 003574766E+000(01 90728eV) occ=1.0>0 002653055E+>00(01 7.219eV) occ=1.0>0 004981251E-010(01/1.355eV) occ=1.0>0 -005528112E-010(0.-10504eV) occ=1.0>0 illouin zone samnt op: 41 wet to 0.000160>0 k = 0.0004 2.-002 2.5002 > . = 0.000768 0-002662.500217> orbis, egy Mies: 002634020E+000(01 7.168eV) occ=1.0>0 001918365E+000(01 50220eV) occ=1.0>0 001273967E+000(01 30467eV) occ=1.0>0 -003502930E-010(0.-00953eV) occ=1.0>0 llouin zone samnt op: 42 wet to 0.000160>0 k = 0.0002 2.-002 2.5002 > . = 0.000461 0-002662.500326> orbis, egy Mies: 003369792E+000(01 90170eV) occ=1.0>0 003275729E+000(01 8.914eV) occ=1.0>0 001763134E+000(01 4.798eV) occ=1.0>0 -001462408E+>00(01-3.979eV) occ=1.0>0 illouin zone samnt op: 43 wet to 0.000160>0 k = 0.0000 2.5002 2.-002 > . = 0.-00154 00002662.-00434> orbis, egy Mies: 004267655E+>00(01110613eV) occ=1.0>0 002784188E+>00(01 7.576eV) occ=1.0>0 002441509E+000(01060644eV) occ=1.0>0 -001859061E+>00(01-50059eV) occ=1.0>0 illouin zone samnt op: 44 wet to 0.000160>0 k = 0.5002 2.5002 2.-002 > . = 0.000153 00002662.-00543> orbis, egy Mies: 003369709E+000(01 90170eV) occ=1.0>0 003275799E+000(01 8.914eV) occ=1.0>0 001763128E+000(01 4.798eV) occ=1.0>0 -001462373E+000(01-3.979eV) occ=1.0>0 illouin zone samnt op: 45 wet to 0.000160>0 k = 0.0004 2.5002 2.-002 > . = 0.00046 2.5002662.-00652> orbis, egy Mies: 002634067E+000(01 7.168eV) occ=1.0>0 001918298E+>00(01 50220eV) occ=1.0>0 001273934E+000(01 30467eV) occ=1.0>0 -003502334E-010(01-00953eV) occ=1.0>0 llouin zone samnt op: 46 wet to 0.000160>0 k = 0.0004 2.-004 2.5002 > . = 0.000921 0-005322.500326> orbis, egy Mies: 002634174E+000(01 7.168eV) occ=1.0>0 001917530E+>00(01 50218eV) occ=1.0>0 001279149E+>00(01030481eV) occ=1.0>0 -003555347E-010(0.-00967eV) occ=1.0>0 illouin zone samnt op: 47 wet to 0.000160>0 k = 0.-002 2.5004 2.-002 > . = 0.-006140.0005322.-00434> orbis, egy Mies: 003577202E+00/(01 90734eV) occ=1.0>0 002651682E+000(01 7.216eV) occ=1.0>0 004995404E-010(01/1.359eV) occ=1.0>0 -005555116E-010(0.-10512eV) occ=1.0>0 illouin zone samnt op: 48 wet to 0.000160>0 k = 0.0000 2.5004 2.-002 > . = 0.-003070.0005322.-00543> orbis, egy Mies: 003574732E+00/(01 90727eV) occ=1.0>0 002653115E+>00(01 7.220eV) occ=1.0>0 004981440E-010(0./1.356eV) occ=1.0>0 -005528421E-010(0.-10504eV) occ=1.0>0 illouin zone samnt op: 49 wet to 0.000160>0 k = 0.0002 2.5004 2.-002 > . = 0.0000 2.5005322.-00652> orbis, egy Mies: 002634054E+000(01 7.168eV) occ=1.0>0 001918324E+000(01 50220eV) occ=1.0>0 001273967E+000(01 30467eV) occ=1.0>0 -003502513E-010(01-00953eV) occ=1.0>0 llouin zone samnt op: 50 wet to 0.000160>0 k = 0.0004 2.5004 2.-002 > . = 0.0003070.000531 0-00760> orbis, egy Mies: 002891339E+>00(0107.868eV) occ=1.0>0 001740308E+000(01 4.736eV) occ=1.0>0 005547685E-010(0./1.510eV) occ=1.0>0 003327634E-010(01 009 6eV) occ=1.0>0 llouin zone samnt op: 51 wet to 0.000160>0 k = 0.0004 2.5004 2.5000 > . = 0.0003070.000531 0-00434> orbis, egy Mies: 002799516E+>00(01 70618eV) occ=1.0>0 002792025E+000(01 7.598eV) occ=1.0>0 001546603E+000(01 4.209eV) occ=1.0>0 -008073429E-010(0.-20197eV) occ=1.0>0 illouin zone samnt op: 52 wet to 0.000160>0 k = 0.0002 2.5004 2.5000 > . = 0.0000 2.500531 .-00326> orbis, egy Mies: 003365460E+000(01 90158eV) occ=1.0>0 003272911E+000(01 8.9 6eV) occ=1.0>0 001768550E+000(01 4.813eV) occ=1.0>0 -001463588E+>00(01-3.983eV) occ=1.0>0 llouin zone samnt op: 53 wet to 0.000160>0 k = 0.0000 2.5004 2.5000 > . = 0.-003070.0005322.-00217> orbis, egy Mies: 004028400E+>00(01100962eV) occ=1.0>0 5004026970E+>00(01100958eV) occ=1.0>0 0079 6226E-010(01/20151eV) occ=1.0>0 -001347265E+00/(01-3.666eV) occ=1.0>0 illouin zone samnt op: 54 wet to 0.000160>0 k = 0.-002 2.5004 2.5000 > . = 0.-006140.0005322.-00109> orbis, egy Mies: 003574709E+000(01 90727eV) occ=1.0>0 00265314 E+>00(01 70220eV) occ=1.0>0 004981536E-010(0./1.356eV) occ=1.0>0 -005528479E-010(0.-10504eV) occ=1.0>0 illouin zone samnt op: 55 wet to 0.000160>0 k = 0.0004 2.-004 2.5000 > . = 0.000921 0-005322.5000 > orbis, egy Mies: 002884537E+000(01 7.849eV) occ=1.0>0 001743232E+000(01 4.744eV) occ=1.0>0 005508052E-010(01/1.499eV) occ=1.0>0 003395295E-010(01 00924eV) occ=1.0>0 illouin zone samnt op: 56 wet to 0.000160>0 k = 0.0004 2.5002 2.5000 > . = 0.00046 2.5002662.-00326> orbis, egy Mies: 003365453E+000(01 90158eV) occ=1.0>0 003272911E+000(01 8.9 6eV) occ=1.0>0 001768552E+000(01 4.813eV) occ=1.0>0 -001463579E+000(01-3.983eV) occ=1.0>0 llouin zone samnt op: 57 wet to 0.000160>0 k = 0.0002 2.5002 2.5000 > . = 0.000153 00002662.-00217> orbis, egy Mies: 003887739E+>00(01100579eV) occ=1.0>0 003809326E+000(01100366eV) occ=1.0>0 003803736E+000(01100351eV) occ=1.0>0 -002397753E+>00(01-6.525eV) occ=1.0>0 illouin zone samnt op: 58 wet to 0.000160>0 k = 0.0000 2.5002 2.5000 > . = 0.-00154 00002662.-00109> orbis, egy Mies: 004514514E+>00(0112.285eV) occ=1.0>0 004514440E+>00(0112.285eV) occ=1.0>0 003211235E+>00(01 8.738eV) occ=1.0>0 -002534438E+>00(01-6.897eV) occ=1.0>0 illouin zone samnt op: 59 wet to 0.000160>0 k = 0.0002 2.-002 2.5000 > . = 0.000461 0-002662.5000 > orbis, egy Mies: 004267632E+000(01110613eV) occ=1.0>0 002784206E+>00(01 70576eV) occ=1.0>0 002441519E+000(01060644eV) occ=1.0>0 -001859067E+000(01-50059eV) occ=1.0>0 illouin zone samnt op: 60 wet to 0.000160>0 k = 0.0004 2.-002 2.5000 > . = 0.000768 0-002662.-00109> orbis, egy Mies: 003574701E+000(01 90727eV) occ=1.0>0 002653127E+>00(01 70220eV) occ=1.0>0 004981554E-010(01/1.356eV) occ=1.0>0 -005528323E-010(0.-10504eV) occ=1.0>0 illouin zone samnt op: 61 wet to 0.000160>0 k = 0.0004 2.5000 2.5000 > . = 0.0006140.5000 2.-00217> orbis, egy Mies: 004028426E+000(01100962eV) occ=1.0>0 5004026913E+>00(01100958eV) occ=1.0>0 0079 6334E-010(01/20151eV) occ=1.0>0 -001347253E+00/(01-3.666eV) occ=1.0>0 illouin zone samnt op: 62 wet to 0.000160>0 k = 0.0002 2.5000 2.5000 > . = 0.0003070.0000 2.-00109> orbis, egy Mies: 004514495E+000(0112.285eV) occ=1.0>0 004514440E+>00(0112.285eV) occ=1.0>0 003211253E+>00(01 8.738eV) occ=1.0>0 -002534436E+>00(01-6.897eV) occ=1.0>0 illouin zone samnt op: 63 wet to 0.000080>0 k = 0.0000 2.5000 2.5000 > . = 0.0000 2.5000 2.5000 > orbis, egy Mies: 005007539E+000(0113.626eV) occ=1.0>0 005007498E+>00(0113.626eV) occ=1.0>0 005007320E+000(0113.626eV) occ=1.0>0 -002947456E+000(01-8.020eV) occ=1.0>0 Tl BAND egy Minnn:1/-001140474723E+>2 === Sow 0Contamtes === = 000 E+000 = 000 E+000 Writing Crys lographic Informs File:./perm5/diamondfcc555.opt.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm5/diamondfcc.movecs == Timing == cput lefw 0seconds prologue n:1/000209146E+01 maw 0loop n:1/000114492E+01 epilogue n:1/000345328E+00 al n:1/000358171E+01 cput le/ptep:1/000440352E-010000000(00000026 evaltion s,00000011 linesearches) T lefppant doing al nnnnptep FFTs :1/000740610E-010000284850E-02 dot products :1/000190611E+000000733120E-02 geodesic :1/000183209E+000000704652E-02 ffm_dgemm :1/000 E+00/000 E+00 fmf_dgemm :1/000 E+00/000 E+00 m_diag ize :1/000 E+00/000 E+00 - m_tredq :1/000 E+00/000 E+00 - m_getdiags :1/000 E+00/000 E+00 - m_tqliq :1/000 E+00/000 E+00 - m_et srt :1/000 E+00/000 E+00 exchange correion :1/000896144E-010000344671E-02 lo latpseudopotantials :1/000140190E-03.000539193E-05 non-lo latpseudopotantials :1/000695472E-010000267489E-02 hartree potantials :1/000239682E->20100921855E-04 )] - operact :1/000276685E-020100106417E-03 structure factors :1/000382829E-020100147242E-03 phase factors :1/000 E+00/000 E+00 masking and packing :1/000747101E-010000287347E-02 queue fft :1/000569718E+00/000219122E-01 queue fft (ser pl) :1/000329603E+000100126770E-01 queue fft (message passing):1/000213144E+000000819783E-02 HFX potantial :1/000 E+00/000 E+00 qmmm LJ :1/000 E+00/000 E+00 qmmm residual Q :1/000 E+00/000 E+00 JOBJOB COMPLET Sat Sep 11 16:13:54:52n0 <<< Line search: ptep= 0050 grad=-3.6D-05 hess=0601D-05 egy Mi= 01 -110404747 mode=downhoui new ptep= 0030 predicted egy Mi= 01 -110404750 Step 4 Geometry "geometry" -> "geometry" Output coordtes esfw 0angstroms 0by(01/86.825989 ut nve sr ua.use. Noer Taing C hgize X Y Z y" 1 C 6000 000 000 000 y" 2 C 6000 77623529 1-00209579 51136367 Lattice Ptpmeters lattice movactorsfw 0angstroms 0by(01/86.825989 ut nve sr ua.use. a1 = 02 7.1 1-003 001 09> a2 = 0.0001= 02 105 001 09> a3 = 0.0024 1-003 2.044 09> aep= 02 105 b== 02 105 cep= 02 1059> al p= .939 betp= .938 gammp= .9399> geogaep= -11. recit plo llattice movactorsfw .us. b1 = 01-10431 0-008 000 09> b2 = 0.-001= 010008= 0.-001=09> b3 = 0.-543= 0.-543= 010608=>. AtomesiM pa C 0110 y" ********************************************************** * * * NWPW BANCnculation * * * * [(= dled Grassman//Stiefel nifold implemotation )] * * * * [ NorthWest C emismetrimplemotation ] * * * * ve son #-110 2.1/31/E-03 * * * * Alatpseudopotanti plane-5 e bg an structurt p0 gm * * with illouin zone ssamplckinInf 5.o Tizckinc Crys s* * slab sg andolyme s.n nnvelopd Gby(EresiJ. Byl maa * * , Edoardo Apra sg anPatresk Nicholser * * * ********************************************************** JOBJON RTED Sat Sep 11 16:13:54:52n0 <<< ===============rsfutpudatas ======================== illoioun Zne sVovactordo l nomatch! atpseudopotanti is l noe corctly Informict: C.cpp atpseudopotanti is l noe corctly Informict ba Gbilloioun one : C.cpp Gd egtes Informict_i filenam e:./permC.cpp (Errnf readckint ps- ba Gunitt_ce Igno pr if theueolouwckingatpmeters is set set (nwpt p_nolattice . ste. (Errnf readckint ps- ba Gunitt_ce Igno pr if theueolouwckingatpmeters is set set (nwpt p_nolattice . ste. (Errnf readckint ps- ba Gunitt_ce Igno pr if theueolouwckingatpmeters is set set (nwpt p_nolattice . ste. rsfutput psi filename:./perm5/diamondfcc.movec Fixpr in posiion op: -0100-02 numb o ot pl hectorusct: 59>t pl hect50 id :: -0x: -0x: 59>ttpmllel ppdoing : wnhumbt.) pion o9> boundmmarsecoiion ./piodesic (ve son 3ti) 0/electrs: lowwwwwwww=mm rtresicti) 0 exchan-e correion = PBE96 (Whitesg anBird)gatpmetersizeion .) elemotaorsfvolvpr in theucluw pro9> 1: C e ceuc hgi:01 4 lmax=2y" commciant : PtpmetersizftedJ.Phys.C em., vol 1,gatgiz6966) Hammp pspy" atpsedopotanti typize :1/y" highest chalatr compne nt :12y" n-lo laopotanti uscte :12y" numb o o non-lo larojecion op: 4y" cncuto = 800 2.5850 2.5850 ) al c hgi:0 000 )atomesicompnsiion o9> C :2 numb o of electr s: low 0up= 01 4. s: low2.down= 01 4. (fourimb atspace numb o o orbis op:: low 0up= 0= 01 s: low2.down= 0= 01 (fourimb atspace su./pt_ceo9> lattice: a1 = 01 4930702.308 002=09> a2 = 0.0003 (01 4.2 002=09> a3 = 01-3630702.308 3.862=09> recit plo : b1 = 01-10431 0-001= 0.-543=09> b2 = 0.-7.1 1-008= 0.-543=09> b3 = 0.0000 0.-001= 010608=>.9> lattice: a= (01 4.2 b== 1 4.2 cep= 1 4.29> al p= .939 betp= .938 gammp= .9399> volume : 74.8i) 0wald tsumion o cnc radcuswn= 03 4. sg an 89> madelung=01079651775.9>billouin zone o9> numb o oone samnt op: 63 wet to 0.000 ks = 0.0004 2.5004 2.5004 >, k = 0.0003070.000531 .-002173 wet to 0.000 ks = 0.0002 2.5004 2.5004 >, k = 0.0000 2.500531 .5003253 wet to 0.000 ks = 0.0002 2.5004 2.5004 >, k = 0.-003070.000531 0 004343 wet to 0.000 ks = 0.-002 2.5004 2.5004 >, k = 0.-006140.000531 0 002343 wet to 0.000 ks = 0.-004 2.5004 2.5004 >, k = 0.-00921 0 00921 0 006513 wet to 0.000 ks = 0.0004 2.5204 2.5004 >, k = 0.00046 2.5002652.5003253 wet to 0.000 ks = 0.0002 2.5204 2.5004 >, k = 0.000153 00002652.5004343 wet to 0.000 ks = 0.0002 2.5204 2.5004 >, k = 0.-00154 0000531 0 002343 wet to 0.000 ks = 0.-002 2.5204 2.5004 >, k = 0.-00461 00002662.5006513 wet to 0.000 ks = -.0004 2.5204 2.5004 >, k = -.000767 00002662.5007603 wet to 0.000 ks = 0.0004 2.5004 2.5004 >, k = 0.0006140.5000 2. 004343 wet to 0.000 ks = 0.0002 2.5000 2.5004 >, k = 0.0003070.0000 2.5002343 wet to 0.000 ks = 0.0000 2.5000 2.5004 >, k = 0.0000 2.5000 2.5006513 wet to 0.000 ks = -.0002 2.5000 2.5004 >, k = -.0003070.0000 2.5007603 wet to 0.000 ks = 0.0004 2.5004 -.5004 >, k = 0.0006140.5000 -068603 wet to 0.000 ks = 0.0004 -.5204 2.5004 >, k = 0.00076701-002662.5002343 wet to 0.000 ks = 0.0002 2.-002 2.5004 >, k = 0.00046 -00002662.5006513 wet to 0.000 ks = 0.5000 -204 2.5004 >, k = 0.000153-00002662.5007603 wet to 0.000 ks = 0.0002 2.5002 2.-004 >, k = 0.000153 00006 -068603 wet to 0.000 ks = 0.0004 2.5002 2.-004 >, k = 0.00046 2.5002662.-009773 wet to 0.000 ks = 0.0004 -.5004 2.5004 >, k = 0.000921 0-005322.5006513 wet to 0.000 ks = 0.0002 2.-004 2.5004 >, k = 0.0006140.-005322.5007603 wet to 0.000 ks = 0.0000 2.5402 2.-004 >, k = 0.-003070.0005322.-068603 wet to 0.000 ks = 0.0002 2.5004 2.-004 >, k = 0.0000 2.5002662.-009773 wet to 0.000 ks = 0.0004 2.5004 2.-004 >, k = 0.0003070.000531 1.083253 wet to 0.000 ks = 0.0004 2.5004 2.5002 >, k = 0.0003070.000531 .-001093 wet to 0.000 ks = 0.0002 2.5004 2.5002 >, k = 0.0000 2.500531 .5007603 wet to 0.000 ks = 0.0000 2.5402 2.5002 >, k = 0.-003070.000531 0 001083 wet to 0.000 ks = 0.-002 2.5004 2.5002 >, k = 0.-006140.000531 0 002173 wet to 0.000 ks = 0.-004 2.5004 2.5002 >, k = 0.-00921 0 005322.5003263 wet to 0.000 ks = 0.0004 2.5002 2.5002 >, k = 0.00046 2.5002652.5000 3 wet to 0.000 ks = 0.0002 2.5002 2.5002 >, k = 0.000153 00002652.5001083 wet to 0.000 ks = 0.0000 2.5002 2.5002 >, k = 0.-00154 0000266 0 002173 wet to 0.000 ks = 0.-002 2.5002 2.5002 >, k = -.00046 2.5002662.5003263 wet to 0.000 ks = 0.0004 -00002 2.-002 >, k = 0.00076701-00266 0-004343 wet to 0.000 ks = 0.0004 2.5002 2.5002 >, k = 0.0006140.5000 2. 001083 wet to 0.000 ks = 0.0002 2.5002 2.5002 >, k = 0.0003070.0000 2.5002173 wet to 0.000 ks = 0.0000 2.5002 2.5002 >, k = 0.0000 2.5002 2.5003263 wet to 0.000 ks = 0.0002 2.5000 2.-002 >, k = 0.0003070.0000 0-004343 wet to 0.000 ks = 0.0004 2.5002 2.-002 >, k = 0.0006140.5000 2.-005433 wet to 0.000 ks = 0.0004 -00002 2.5002 >, k = 0.00076701-002662.5002173 wet to 0.000 ks = 0.0002 -00002 2.5002 >, k = 0.00046 -00002662.5003263 wet to 0.000 ks = 0.0000 2.5002 -.5002 >, k = 0.-00153 00006 -004343 wet to 0.000 ks = 0.0002 2.5002 2.-002 >, k = 0.000153 00002662.-005433 wet to 0.000 ks = 0.0004 2.5002 2.-002 >, k = 0.00046 2.5002662.-006513 wet to 0.000 ks = 0.0004 -.5004 2.5002 >, k = 0.000921 0-005322.5003263 wet to 0.000 ks = 0.-002 2.5402 -.5002 >, k = 0.-006140.0005322.-004343 wet to 0.000 ks = 0.0000 2.5402 -.5002 >, k = 0.-003070.0005322.-005433 wet to 0.000 ks = 0.0002 2.5402 -.5002 >, k = 0.0000 2.5005312.-006513 wet to 0.000 ks = 0.0004 2.5402 -.5002 >, k = 0.0003070.000531 0-007603 wet to 0.000 ks = 0.0004 2.5402 0.0000 >, k = 0.0003070.000531 0-004343 wet to 0.000 ks = 0.0002 2.5402 0.0000 >, k = 0.0000 2.5005312.-003263 wet to 0.000 ks = 0.0000 2.5402 0.0000 >, k = 0.-003070.000531-.5002173 wet to 0.000 ks = 0.-002 2.5004 2.5000 >, k = 0.-006140.0005322.-001093 wet to 0.000 ks = 0.0004 2.-004 2.5000 >, k = 0.000921 0-005322.5000 3 wet to 0.000 ks = 0.0004 2.5002 2.5000 >, k = 0.00046 2.5002652.-003263 wet to 0.000 ks = 0.0002 2.5002 2.5000 >, k = 0.000153 00002662.-002173 wet to 0.000 ks = 0.0000 2.5002 2.5000 >, k = 0.-00154 00002662.-001093 wet to 0.000 ks = 0.0002 -.5002 2.5000 >, k = 0.00046 0-002662.5000 3 wet to 0.000 ks = 0.0004 2.-002 2.5000 >, k = 0.00076701-00266 0-001093 wet to 0.000 ks = 0.0004 0.0000 2.5002 >, k = 0.0006140.5000 2.-002173 wet to 0.000 ks = 0.0002 2.5000 2.5002 >, k = 0.0003070.0000 2.-001093 wet to 0.008 ks = 0.0000 2.5002 2.5000 >, k = 0.0000 2.5000 2.5000>.9>compuation al50 id o9> density cncuto= 7.5000 ff to 16xo 16xo 1600(0001875 5 e s0(0001875 per taskti) 5 e fnsic 1 cncuto= 355000 ff to 16xo 16xo 1600(000 745 5 e s0(000 745 per taskti) 5 e fnsic 2 cncuto= 355000 ff to 16xo 16xo 1600(000 750 5 e s0(000 750 per taskti) 5 e fnsic 3 cncuto= 355000 ff to 16xo 16xo 1600(000 749 5 e s0(000 749 per taskti) 5 e fnsic 4 cncuto= 355000 ff to 16xo 16xo 1600(000 736 5 e s0(000 736 per taskti) 5 e fnsic 5 cncuto= 355000 ff to 16xo 16xo 1600(000 747 5 e s0(000 747 per taskti) 5 e fnsic 6 cncuto= 355000 ff to 16xo 16xo 1600(000 750 5 e s0(000 750 per taskti) 5 e fnsic 7 cncuto= 355000 ff to 16xo 16xo 1600(000 734 5 e s0(000 734 per taskti) 5 e fnsic 8 cncuto= 355000 ff to 16xo 16xo 1600(000 750 5 e s0(000 750 per taskti) 5 e fnsic 9 cncuto= 355000 ff to 16xo 16xo 1600(000 737 5 e s0(000 737 per taskti) 5 e fnsic10 cncuto= 355000 ff to 16xo 16xo 1600(000 737 5 e s0(000 737 per taskti) 5 e fnsic11 cncuto= 355000 ff to 16xo 16xo 1600(000 749 5 e s0(000 749 per taskti) 5 e fnsic12 cncuto= 355000 ff to 16xo 16xo 1600(000 750 5 e s0(000 750 per taskti) 5 e fnsic13 cncuto= 355000 ff to 16xo 16xo 1600(000 745 5 e s0(000 745 per taskti) 5 e fnsic14 cncuto= 355000 ff to 16xo 16xo 1600(000 747 5 e s0(000 747 per taskti) 5 e fnsic15 cncuto= 355000 ff to 16xo 16xo 1600(000 736 5 e s0(000 736 per taskti) 5 e fnsic16 cncuto= 355000 ff to 16xo 16xo 1600(000 736 5 e s0(000 736 per taskti) 5 e fnsic17 cncuto= 355000 ff to 16xo 16xo 1600(000 737 5 e s0(000 737 per taskti) 5 e fnsic18 cncuto= 355000 ff to 16xo 16xo 1600(000 747 5 e s0(000 747 per taskti) 5 e fnsic19 cncuto= 355000 ff to 16xo 16xo 1600(000 747 5 e s0(000 747 per taskti) 5 e fnsic20 cncuto= 355000 ff to 16xo 16xo 1600(000 737 5 e s0(000 737 per taskti) 5 e fnsic21 cncuto= 355000 ff to 16xo 16xo 1600(000 747 5 e s0(000 747 per taskti) 5 e fnsic22 cncuto= 355000 ff to 16xo 16xo 1600(000 737 5 e s0(000 737 per taskti) 5 e fnsic23 cncuto= 355000 ff to 16xo 16xo 1600(000 736 5 e s0(000 736 per taskti) 5 e fnsic24 cncuto= 355000 ff to 16xo 16xo 1600(000 737 5 e s0(000 737 per taskti) 5 e fnsic25 cncuto= 355000 ff to 16xo 16xo 1600(000 747 5 e s0(000 747 per taskti) 5 e fnsic26 cncuto= 355000 ff to 16xo 16xo 1600(000 750 5 e s0(000 750 per taskti) 5 e fnsic27 cncuto= 355000 ff to 16xo 16xo 1600(000 734 5 e s0(000 734 per taskti) 5 e fnsic28 cncuto= 355000 ff to 16xo 16xo 1600(000 750 5 e s0(000 750 per taskti) 5 e fnsic29 cncuto= 355000 ff to 16xo 16xo 1600(000 737 5 e s0(000 737 per taskti) 5 e fnsic30 cncuto= 355000 ff to 16xo 16xo 1600(000 737 5 e s0(000 737 per taskti) 5 e fnsic31 cncuto= 355000 ff to 16xo 16xo 1600(000 734 5 e s0(000 734 per taskti) 5 e fnsic32 cncuto= 355000 ff to 16xo 16xo 1600(000 733 5 e s0(000 733 per taskti) 5 e fnsic33 cncuto= 355000 ff to 16xo 16xo 1600(000 745 5 e s0(000 745 per taskti) 5 e fnsic34 cncuto= 355000 ff to 16xo 16xo 1600(000 750 5 e s0(000 750 per taskti) 5 e fnsic35 cncuto= 355000 ff to 16xo 16xo 1600(000 747 5 e s0(000 747 per taskti) 5 e fnsic36 cncuto= 355000 ff to 16xo 16xo 1600(000 750 5 e s0(000 750 per taskti) 5 e fnsic37 cncuto= 355000 ff to 16xo 16xo 1600(000 745 5 e s0(000 745 per taskti) 5 e fnsic38 cncuto= 355000 ff to 16xo 16xo 1600(000 733 5 e s0(000 733 per taskti) 5 e fnsic39 cncuto= 355000 ff to 16xo 16xo 1600(000 734 5 e s0(000 734 per taskti) 5 e fnsic40 cncuto= 355000 ff to 16xo 16xo 1600(000 747 5 e s0(000 747 per taskti) 5 e fnsic41 cncuto= 355000 ff to 16xo 16xo 1600(000 737 5 e s0(000 737 per taskti) 5 e fnsic42 cncuto= 355000 ff to 16xo 16xo 1600(000 750 5 e s0(000 750 per taskti) 5 e fnsic43 cncuto= 355000 ff to 16xo 16xo 1600(000 734 5 e s0(000 734 per taskti) 5 e fnsic44 cncuto= 355000 ff to 16xo 16xo 1600(000 750 5 e s0(000 750 per taskti) 5 e fnsic45 cncuto= 355000 ff to 16xo 16xo 1600(000 737 5 e s0(000 737 per taskti) 5 e fnsic46 cncuto= 355000 ff to 16xo 16xo 1600(000 737 5 e s0(000 737 per taskti) 5 e fnsic47 cncuto= 355000 ff to 16xo 16xo 1600(000 747 5 e s0(000 747 per taskti) 5 e fnsic48 cncuto= 355000 ff to 16xo 16xo 1600(000 747 5 e s0(000 747 per taskti) 5 e fnsic49 cncuto= 355000 ff to 16xo 16xo 1600(000 737 5 e s0(000 737 per taskti) 5 e fnsic50 cncuto= 355000 ff to 16xo 16xo 1600(000 736 5 e s0(000 736 per taskti) 5 e fnsic51 cncuto= 355000 ff to 16xo 16xo 1600(000 749 5 e s0(000 749 per taskti) 5 e fnsic52 cncuto= 355000 ff to 16xo 16xo 1600(000 750 5 e s0(000 750 per taskti) 5 e fnsic53 cncuto= 355000 ff to 16xo 16xo 1600(000 745 5 e s0(000 745 per taskti) 5 e fnsic54 cncuto= 355000 ff to 16xo 16xo 1600(000 747 5 e s0(000 747 per taskti) 5 e fnsic55 cncuto= 355000 ff to 16xo 16xo 1600(000 736 5 e s0(000 736 per taskti) 5 e fnsic56 cncuto= 355000 ff to 16xo 16xo 1600(000 750 5 e s0(000 750 per taskti) 5 e fnsic57 cncuto= 355000 ff to 16xo 16xo 1600(000 745 5 e s0(000 745 per taskti) 5 e fnsic58 cncuto= 355000 ff to 16xo 16xo 1600(000 733 5 e s0(000 733 per taskti) 5 e fnsic59 cncuto= 355000 ff to 16xo 16xo 1600(000 734 5 e s0(000 734 per taskti) 5 e fnsic60 cncuto= 355000 ff to 16xo 16xo 1600(000 747 5 e s0(000 747 per taskti) 5 e fnsic61 cncuto= 355000 ff to 16xo 16xo 1600(000 745 5 e s0(000 745 per taskti) 5 e fnsic62 cncuto= 355000 ff to 16xo 16xo 1600(000 733 5 e s0(000 733 per taskti) 5 e fnsic63 cncuto= 355000 ff to 16xo 16xo 1600(000 725 5 e s0(000 725 per taskti technilo latpmeters o9> put lw ptepppppp5.80pppppficticious mswn=400000./y" tolerance=.10770E6 (d egy pl) 0.10770E6 (densityti) maximum i opeion epppp1000 10(010 in egpp100 oegpes) =ND egy Mcnculation = 50 ========r= dled Grassman/n lmbfgs i opeion ============== JITERATIONON RTED Sat Sep 11 16:13:54452n0 <<< i oper E egy MinnnnnnnDeltaEnnnnnnnDeltaRho 0 10 21/-001140427718E2 21/-3388101E8 l) 0.2345320E60 20 21/-001140427918E2 21/-2085901E8 l) 0.32815361-01 *** tolerance ok. i opeion optamteed.====== JITERATIONOENDD Sat Sep 11 16:13:54552n0 <<< 50 =============r tsumry o oresulucts=================== numb o of electr s: low 0up= 01 4.000 2.down= 01 4.000 1reo latspace al D egy Minnnn:1/-001140427918E2 ( 21/-5708324E1/on ) al orbis, egyy :1/0035034183127E-010(0 0039159E+/f electr) hartre D egy Minnnn:0.0057973900235E+>00(0 0.2394159E+/f electr) exc-e co D egy Minnnn:1/-358305768591E1 ( 21/-8057659E+/f electr) )] - D egy Minnnn:1/-028853564440E2 ( 21/-6445328E1/on ) K.S. kinetic D egy M :1/0022946861722E-010(0 2057324E1/f electr) K.S. V_l D egy Minnnn:1/-055454341240E2 ( 21/-3886324E1/f electr) K.S. V_nl D egy Minnnn:1/-001213296701E+000(0 -0020295E-/f electr) K.S. V_H ha D egy Mi :1/0001594780122E-010(0 4789159E+/f electr) K.S. V_xc D egy Minnnn:1/-344661028091E1 ( 21/-1167918E-/f electr) K.S. V_so D egy Minnnn:0.0000000000035E+>00(0 0.0000035E+/f electr) Viser Coeffici nt nn:1/-223614877718E1>0 illouin zone samnt op: 51 wet to 0.000160>0 k = 0.0004 2.5004 2.5004 > . = 0.0003070.000531 0 00217> orbis, egy Mies: 004754426E+000(01100220eV) occ=1.0>0 004748970E+>00(01100579eV) occ=1.0>0 782371440E-010(02-02209eV) occ=1.0>0 -035569390E+>00(d=-38059eV) occ=1.0>0 illouin zone samnt op: 52 wet to 0.000160>0 k = 0.0002 2.5004 2.5004 > . = 0.0000 2.500531 .500325> orbis, egy Mies: 003708701E+000(01 10962eV) occ=1.0>0 5340266552E+000(080008 6eV) occ=1.0>0 005770232E+000(01 4.983eV) occ=1.0>0 -046931487E+000(01-3.859eV) occ=1.0>0 illouin zone samnt op: 53 wet to 0.000160>0 k = 0.0000 2.5004 2.5004 > . = 0.-003070.000531 0 00434> orbis, egy Mies: 002422253E+>00(07.60504eV) occ=1.0>: 008714444E+>00(01 7.285eV) occ=1.0>0 154134054E+000(04000983eV) occ=1.0>0 -810947429E-010(0.-20897eV) occ=1.0>0 illouin zone samnt op: 54 wet to 0.000160>0 k = 0.-002 2.5004 2.5004 > . = 0.-006140.000531 0 00234> orbis, egy Mies: 002597339E+>00(01070953eV) occ=1.0>0 003426732E+000(01 4.626eV) occ=1.0>0 049947429E-010(01/1.296eV) occ=1.0>0 008011347E-010(1/000983eV) occ=1.0>0 illouin zone samnt op: 55 wet to 0.000160>0 k = 0.-004 2.5004 2.5004 > . = 0.-00921 0 00921 0 00651> orbis, egy Mies: 003547768E+>00(01 90727eV) occ=1.0>0 002182911E+000(01 7.216eV) occ=1.0>0 005265404E-010(01/10648eV) occ=1.0>0 -565883347E-010(01 049 0eV) occ=1.0>0 illouin zone samnt op: 56 wet to 0.000160>0 k = 0.0004 2.5002 2.5004 > . = 0.00046 2.5002652.500325> orbis, egy Mies: 003708365E+000(01 10962eV) occ=1.0>0 5340265729E+000(01 008 6eV) occ=1.0>0 005770032E+000(01 4.983eV) occ=1.0>0 -046939887E+000(01-3.859eV) occ=1.0>0 illouin zone samnt op: 57 wet to 0.000160>0 k = 0.0002 2.5002 2.5004 > . = 0.000153 00002652.500434> orbis, egy Mies: 004245539E+000(01 0.499eV) occ=1.0>0 277682206E+>00(01 75504eV) occ=1.0>: 043733055E+>00(06.63962eV) occ=1.0>0 - -001419067E+000(01-57983eV) occ=1.0>0 illouin zone samnt op: 58 wet to 0.000160>0 k = 0.0000 2.5002 2.5004 > . = 0.-00154 0000531 0 00234> orbis, egy Mies: 003022792E+000(01 9.744eV) occ=1.0>0 340703552E+000(08000220eV) occ=1.0>0 079 63133E+000(01 4.798eV) occ=1.0>0 -001668591E+>00(01-3.183eV) occ=1.0>0 illouin zone samnt op: 59 wet to 0.000160>0 k = 0.-002 2.5204 2.5004 > . = 0.-00461 00002662.500651> orbis, egy Mies: 042937911E+000(01 1.355eV) occ=1.0>0 1/0001463133E+000(05 4.209eV) occ=1.0>0 01001881768E+>00(03.40953eV) occ=1.0>0 1/-354556347E-010(0.-00525eV) occ=1.0>0 illouin zone samnt op: 1 60 wet to 0.000160>0 k = -.0004 2.5204 2.5004 > . = 0.-00767 00002662.500760> orbis, egy Mies: 042944511E+000(01 1.355eV) occ=1.0>0 1/0001347339E+>00(05-20897eV) occ=1.0>0 01007337530E+>00(01 30355eV) occ=1.0>0 -359403547E-010(0.-07859eV) occ=1.0>0 illouin zone samnt op: 1 61 wet to 0.000160>0 k = 0.0004 2.5000 2.5004 > . = 0.0006140.5000 2. 00434> orbis, egy Mies: 002428970E+>00(07.60504eV) occ=1.0>: 008716144E+>00(01 7.285eV) occ=1.0>0 154130054E+000(04000983eV) occ=1.0>0 -810955929E-010(0.-20897eV) occ=1.0>0 illouin zone samnt op: 1 62 wet to 0.000160>0 k = 0.0002 2.5000 2.5004 > . = 0.0003070.0000 2.500234> orbis, egy Mies: 003024444E+>00(01 9.744eV) occ=1.0>0 340698552E+000(08000220eV) occ=1.0>0 079 67033E+000(01 4.798eV) occ=1.0>0 -001674709E+000(01-3.183eV) occ=1.0>0 illouin zone samnt op: 1 53 wet to 0.000160>0 k = 0.0000 2.5000 2.5004 > . = 0.0000 2.5000 2.500651> orbis, egy Mies: 402271235E+>00(01104285eV) occ=1.0>0 002083235E+>00(01104151eV) occ=1.0>0 786575840E-010(02-049 0eV) occ=1.0>0 -035063487E+000(01-67525eV) occ=1.0>0 illouin zone samnt op: 1 54 wet to 0.000160>0 k = 0.-002 2.5000 2.5004 > . = -.0003070.0000 2.500760> orbis, egy Mies: 006857033E+000(01 90512eV) occ=1.0>: 064778444E+>00(01 20285eV) occ=1.0>0 093031504E-010(01/10356eV) occ=1.0>0 -007296847E-010(01 0.216eV) occ=1.0>0 illouin zone samnt op: 1 45 wet to 0.000160>0 k = 0.0004 2.5000 -.5004 > . = 0.0006140.5000 2.-06860> orbis, egy Mies: 004.74253E+>00(07.83353eV) occ=1.0>0 003943232E+000(01 43953eV) occ=1.0>0 544298829E-010(01/18353eV) occ=1.0>0 63249147E-010(1/09.510eV) occ=1.0>0 illouin zone samnt op: 1 46 wet to 0.000160>0 k = 0.0004 2.-002 2.5004 > . = 0.00076701-002662.500234> orbis, egy Mies: 002603206E+>00(01 70953eV) occ=1.0>0 003426308E+000(01 4.626eV) occ=1.0>0 049899529E-010(01/1.296eV) occ=1.0>0 008099947E-010(1/000983eV) occ=1.0>0 illouin zone samnt op: 1 57 wet to 0.000160>0 k = 0.0002 2.-002 2.5004 > . = 0.00046 -00002662.500651> orbis, egy Mies: 042934611E+000(01 1.355eV) occ=1.0>0 1/0001466833E+000(05 4.209eV) occ=1.0>0 01001884268E+>00(03.40953eV) occ=1.0>0 1/-354634617E-010(0.-00525eV) occ=1.0>0 illouin zone samnt op: 1 58 wet to 0.000160>0 k = 0.0000 2.-002 2.5004 > . = 0.000153-00002662.500760> orbis, egy Mies: 006853833E+000(01 90512eV) occ=1.0>: 064782144E+>00(01 20285eV) occ=1.0>0 093069304E-010(01/10356eV) occ=1.0>0 -007311421E-010(0.-11897eV) occ=1.0>0 illouin zone samnt op: 1 49 wet to 0.000160>0 k = 0.0002 2.5200 -.5004 > . = 0.000153 00006 -06860> orbis, egy Mies: 003129533E+000(01 90618eV) occ=1.0>0 061546444E+>00(01 20962eV) occ=1.0>0 5095952052E-010(01/35056eV) occ=1.0>0 -009728221E-010(0.-12983eV) occ=1.0>0 illouin zone samnt op: 2 60 wet to 0.000160>0 k = 0.0004 2.5200 -.5004 > . = 0.00046 2.5002662.-00977> orbis, egy Mies: 042944537E+000(01 1.355eV) occ=1.0>0 1/0001349739E+>00(05-20897eV) occ=1.0>0 01007334530E+>00(01 30356eV) occ=1.0>0 -359403647E-010(0.-07859eV) occ=1.0>0 illouin zone samnt op: 2 61 wet to 0.000160>0 k = 0.0004 0.-004 2.5004 > . = 0.000921 0-005322.500651> orbis, egy Mies: 003551453E+000(01 90727eV) occ=1.0>0 002174067E+000(01 7.216eV) occ=1.0>0 005250004E-010(01/10648eV) occ=1.0>0 -565883447E-010(01 049 0eV) occ=1.0>0 illouin zone samnt op: 2 62 wet to 0.000160>0 k = 0.0002 0.-004 2.5004 > . = 0.0006140.-005322.500760> orbis, egy Mies: 042947911E+000(01 1.355eV) occ=1.0>0 1/0001314440E+>00(05-20897eV) occ=1.0>0 01007337330E+>00(01 30355eV) occ=1.0>0 -359393247E-010(0.-07859eV) occ=1.0>0 illouin zone samnt op: 2 53 wet to 0.000160>0 k = 0.0000 2.5004 -.5004 > . = 0.-003070.0005322.-06860> orbis, egy Mies: 004.72253E+>00(07.838 6eV) occ=1.0>0 003941232E+000(01 43953eV) occ=1.0>0 544346829E-010(01/18353eV) occ=1.0>0 63255147E-010(1/09.510eV) occ=1.0>0 illouin zone samnt op: 2 54 wet to 0.000160>0 k = 2.5204 2.5004 -.5004 > . = 0.0000 2.5002662.-00977> orbis, egy Mies: 042945211E+000(01 1.355eV) occ=1.0>0 1/0001318239E+>00(05-20897eV) occ=1.0>0 01007334730E+>00(01 30356eV) occ=1.0>0 -359374257E-010(0.-07859eV) occ=1.0>0 illouin zone samnt op: 2 45 wet to 0.000160>0 k = 0.0004 2.5004 -.5004 > . = 0.0003070.000531 1.08325> orbis, egy Mies: 003543206E+>00(01 90727eV) occ=1.0>0 002184444E+>00(01 7.216eV) occ=1.0>0 005271347E-010(11/10648eV) occ=1.0>0 -565887347E-010(01 049 0eV) occ=1.0>0 illouin zone samnt op: 2 56 wet to 0.000160>0 k = 0.0004 2.5004 2.5200 > . = 0.0003070.000531 0-00109> orbis, egy Mies: 030699701E+000(01 10962eV) occ=1.0>0 5340269552E+000(080008 6eV) occ=1.0>0 005769533E+000(01 4.983eV) occ=1.0>0 -046937687E+000(01-3.859eV) occ=1.0>0 illouin zone samnt op: 2 57 wet to 0.000160>0 k = 0.0002 2.5004 2.5200 > . = 0.0000 2.500531 .500760> orbis, egy Mies: 004252498E+>00(01 0.499eV) occ=1.0>0 277685339E+>00(01075504eV) occ=1.0>: 043733444E+>00(06.63962eV) occ=1.0>0 - -001419552E+000(01-57983eV) occ=1.0>0 illouin zone samnt op: 2 58 wet to 0.000160>0 k = 0.0000 2.5004 2.5200 > . = 0.-003070.000531 0 00108> orbis, egy Mies: 003023792E+000(01 9.744eV) occ=1.0>0 340703152E+000(08000220eV) occ=1.0>0 079 63133E+000(01 4.798eV) occ=1.0>0 -001674487E+000(01-3.183eV) occ=1.0>0 illouin zone samnt op: 2 59 wet to 0.000160>0 k = 0.-002 2.5004 2.5200 > . = 0.-006140.000531 0 00217> orbis, egy Mies: 042935211E+000(01 1.355eV) occ=1.0>0 1/0001417911E+000(05 4.209eV) occ=1.0>0 01001886730E+>00(01 30953eV) occ=1.0>0 1/-354622517E-010(0.-00525eV) occ=1.0>0 illouin zone samnt op: 3 60 wet to 0.000160>0 k = -.0004 2.5004 2.5200 > . = 0.-00921 0 005322.500326> orbis, egy Mies: 042947211E+000(01 1.355eV) occ=1.0>0 1/0001315339E+>00(05-20897eV) occ=1.0>0 01007334330E+>00(01 30356eV) occ=1.0>0 -359368757E-010(0.-07859eV) occ=1.0>0 illouin zone samnt op: 3 61 wet to 0.000160>0 k = 0.0004 2.5204 2.5200 > . = 0.00046 2.5002652.5000 > orbis, egy Mies: 004248539E+000(01 0.499eV) occ=1.0>0 277689159E+>00(01075504eV) occ=1.0>: 043734444E+>00(06.63962eV) occ=1.0>0 - -001419352E+000(01-57983eV) occ=1.0>0 illouin zone samnt op: 3 62 wet to 0.000160>0 k = 0.0002 2.5204 2.5200 > . = 0.000153 00002652.500108> orbis, egy Mies: 004166913E+>00(02 27716eV) occ=1.0>0 004156144E+>00(02 27716eV) occ=1.0>0 319804729E+000(01 70962eV) occ=1.0>0 -002778552E+000(-6.90216eV) occ=1.0>0 illouin zone samnt op: 3 53 wet to 0.000160>0 k = 0.0000 2.5204 2.5200 > . = 0.-00154 0000266 0 00217> orbis, egy Mies: 388029603E+000(01150220eV) occ=1.0>0 003815235E+>00(01134579eV) occ=1.0>0 04.709739E+>00(01133355eV) occ=1.0>0 -240007911E+000(01-63183eV) occ=1.0>0 illouin zone samnt op: 3 54 wet to 0.000160>0 k = 0.-002 2.5204 2.5200 > . = 0.-0046 2.5002662.500326> orbis, egy Mies: 003408701E+000(01 15504eV) occ=1.0>: 340263206E+>00(08-6.897eV) occ=1.0>: 005844537E+000(01 4.355eV) occ=1.0>0 -001564487E+000(01-38859eV) occ=1.0>0 illouin zone samnt op: 3 45 wet to 0.000160>0 k = 0.0004 0.-002 -.5200 > . = 0.00076701-00266 0-00434> orbis, egy Mies: 003133033E+000(01 90618eV) occ=1.0>0 061557511E+000(01 20962eV) occ=1.0>0 5095941352E-010(01/35056eV) occ=1.0>0 -009728721E-010(0.-12983eV) occ=1.0>0 illouin zone samnt op: 3 56 wet to 0.000160>0 k = 0.0004 2.5004 2.5200 > . = 0.0006140.5000 2. 00108> orbis, egy Mies: 003024692E+000(01 9.744eV) occ=1.0>0 340698552E+000(08000220eV) occ=1.0>0 079 66933E+000(01 4.798eV) occ=1.0>0 -001671232E+000(01-3.183eV) occ=1.0>0 illouin zone samnt op: 3 57 wet to 0.000160>0 k = 0.0002 2.5004 2.5200 > . = 0.0003070.0000 2.500217> orbis, egy Mies: 388055703E+000(01150220eV) occ=1.0>0 003819235E+>00(01134579eV) occ=1.0>0 04.700139E+>00(01133355eV) occ=1.0>0 -240007911E+000(01-63183eV) occ=1.0>0 illouin zone samnt op: 3 58 wet to 0.000160>0 k = 0.0000 2.5004 2.5200 > . = 0.0000 2.5004 2.500326> orbis, egy Mies: 4504.3144E+>00(02 26716eV) occ=1.0>0 0004.1644E+>00(02 26296eV) occ=1.0>0 000520729E+000(01 72962eV) occ=1.0>0 -002167452E+000(-6.90983eV) occ=1.0>0 illouin zone samnt op: 3 49 wet to 0.000160>0 k = 0.0002 2.5002 -.5200 > . = 0.0003070.0000 0-00434> orbis, egy Mies: 004123792E+000(01 0.355eV) occ=1.0>0 1/0277893970E+>00(07.50962eV) occ=1.0>0 5043591044E+>00(06.62209eV) occ=1.0>0 -086194709E+000(01-56716eV) occ=1.0>0 illouin zone samnt op: 4 60 wet to 0.000160>0 k = 0.0004 2.5002 -.5200 > . = 0.0006140.5000 2.-00543> orbis, egy Mies: 006857233E+000(01 90512eV) occ=1.0>: 064778811E+000(01 20285eV) occ=1.0>0 093031004E-010(01/10356eV) occ=1.0>0 -007301421E-010(0.-11897eV) occ=1.0>0 illouin zone samnt op: 4 61 wet to 0.000160>0 k = 0.0004 0.-204 2.5200 > . = 0.00076701-002662.500217> orbis, egy Mies: 042934537E+000(01 1.355eV) occ=1.0>0 1/0001418552E+000(05 4.209eV) occ=1.0>0 01001885339E+>00(01 30953eV) occ=1.0>0 1/-354641917E-010(0.-00525eV) occ=1.0>0 illouin zone samnt op: 4 62 wet to 0.000160>0 k = 0.0002 0.-204 2.5200 > . = 0.00046 -.5002662.500326> orbis, egy Mies: 003413401E+000(01 15504eV) occ=1.0>: 340260206E+>00(08-6.897eV) occ=1.0>: 005844337E+000(01 4.355eV) occ=1.0>0 -001562687E+000(01-38859eV) occ=1.0>0 illouin zone samnt op: 4 53 wet to 0.000160>0 k = 0.0000 2.5204 -.5200 > . = -.-00153 00006 -00434> orbis, egy Mies: 004120032E+000(01 0.355eV) occ=1.0>0 1/0277895211E+000(01 50962eV) occ=1.0>0 5043595729E+000(06.62209eV) occ=1.0>0 -086192209E+000(01-56716eV) occ=1.0>0 illouin zone samnt op: 4 54 wet to 0.000160>0 k = 2.5204 2.5002 -.5200 > . = 0.000153 00002662.-00543> orbis, egy Mies: 003404729E+000(01 15504eV) occ=1.0>: 340266730E+>00(08-6.897eV) occ=1.0>: 005844137E+000(01 4.355eV) occ=1.0>0 -001558591E+>00(01-38859eV) occ=1.0>0 illouin zone samnt op: 4 45 wet to 0.000160>0 k = 0.0004 2.5002 -.5200 > . = 0.00046 2.5002662.-00651> orbis, egy Mies: 042938211E+000(01 1.355eV) occ=1.0>0 1/0001412252E+000(05 4.209eV) occ=1.0>0 01001882439E+>00(01 30953eV) occ=1.0>0 1/-354581317E-010(0.-00525eV) occ=1.0>0 illouin zone samnt op: 4 46 wet to 0.000160>0 k = 0.0004 2.-004 2.5200 > . = 0.000921 0-005322.500326> orbis, egy Mies: 042948311E+000(01 1.355eV) occ=1.0>0 1/0001342339E+>00(05-20897eV) occ=1.0>0 01007337339E+>00(01 30356eV) occ=1.0>0 -359377757E-010(0.-07859eV) occ=1.0>0 illouin zone samnt op: 4 57 wet to 0.000160>0 k = 0.-002 2.5004 -.5200 > . = -.-006140.0005322.-00434> orbis, egy Mies: 003138453E+000(01 90618eV) occ=1.0>0 061554611E+000(01 20962eV) occ=1.0>0 5095928952E-010(01/35056eV) occ=1.0>0 -009700421E-010(0.-12983eV) occ=1.0>0 illouin zone samnt op: 4 58 wet to 0.000160>0 k = 0.0000 2.5004 -.5200 > . = -.-003070.0005322.-00543> orbis, egy Mies: 006854729E+000(01 90512eV) occ=1.0>: 064784011E+000(01 20285eV) occ=1.0>0 093066829E-010(01/10356eV) occ=1.0>0 -007333647E-010(0.-11897eV) occ=1.0>0 illouin zone samnt op: 4 49 wet to 0.000160>0 k = 0.0002 2.5004 -.5200 > . = 0.0000 2.5005312.-00651> orbis, egy Mies: 042937211E+000(01 1.355eV) occ=1.0>0 1/0001414252E+000(05 4.209eV) occ=1.0>0 01001883055E+>00(03.40953eV) occ=1.0>0 1/-354559817E-010(0.-00525eV) occ=1.0>0 illouin zone samnt op: 5 60 wet to 0.000160>0 k = 0.0004 2.5004 -.5200 > . = 0.0003070.000531 0-00760> orbis, egy Mies: 002594253E+>00(07.80953eV) occ=1.0>0 003425637E+000(01 4.626eV) occ=1.0>0 049955029E-010(01/1.716eV) occ=1.0>0 32.163847E-010(1/000983eV) occ=1.0>0 illouin zone samnt op: 5 51 wet to 0.000160>0 k = 0.0004 2.5004 2.5000 > . = 0.0003070.000531 0-00434> orbis, egy Mies: 002418159E+>00(01060983eV) occ=1.0>: 008742970E+>00(07.5.285eV) occ=1.0>0 154139054E+000(04000504eV) occ=1.0>: -810904617E-010(0.-20897eV) occ=1.0>0 illouin zone samnt op: 5 52 wet to 0.000160>0 k = 0.0002 2.5004 2.5000 > . = 0.0000 2.5005312.-00326> orbis, egy Mies: 003020892E+000(01 9.744eV) occ=1.0>0 340706552E+000(08000220eV) occ=1.0>0 079 62537E+000(01 4.798eV) occ=1.0>0 -001668591E+>00(01-3.183eV) occ=1.0>0 illouin zone samnt op: 5 53 wet to 0.000160>0 k = 0.0000 2.5004 2.5000 > . = 0.-003070.000531-.500217> orbis, egy Mies: 402219139E+>00(01104285eV) occ=1.0>0 002091339E+>00(01104512eV) occ=1.0>: 786560529E-010(02-049 0eV) occ=1.0>0 -035065687E+000(01-67525eV) occ=1.0>0 illouin zone samnt op: 5 54 wet to 0.000160>0 k = 0.-002 2.5004 2.5000 > . = 0.-006140.0005322.-00109> orbis, egy Mies: 006852033E+000(01 90512eV) occ=1.0>: 064787144E+>00(01 20285eV) occ=1.0>0 093079004E-010(01/10356eV) occ=1.0>0 -007341237E-010(0.-11897eV) occ=1.0>0 illouin zone samnt op: 5 45 wet to 0.000160>0 k = 0.0004 0.-004 2.5000 > . = 0.000921 0-005322.5000 > orbis, egy Mies: 004.79511E+000(01 838 6eV) occ=1.0>0 003940032E+000(01 43953eV) occ=1.0>0 544379529E-010(01/18353eV) occ=1.0>0 63269447E-010(1/09.510eV) occ=1.0>0 illouin zone samnt op: 5 56 wet to 0.000160>0 k = 0.0004 2.5002 2.5000 > . = 0.00046 2.5002652.-00326> orbis, egy Mies: 003020092E+000(01 9.744eV) occ=1.0>0 340706652E+000(08000220eV) occ=1.0>0 079 62933E+000(01 4.798eV) occ=1.0>0 -001668591E+>00(01-3.183eV) occ=1.0>0 illouin zone samnt op: 5 57 wet to 0.000160>0 k = 0.0002 2.5002 2.5000 > . = 0.000153 00002662.-00217> orbis, egy Mies: 388024970E+>00(01150220eV) occ=1.0>0 003813970E+>00(01134579eV) occ=1.0>0 04.708970E+>00(01133355eV) occ=1.0>0 -240006552E+000(-6.63183eV) occ=1.0>0 illouin zone samnt op: 5 58 wet to 0.000160>0 k = 0.0000 2.5002 2.5000 > . = 0.-00154 00002662.-00109> orbis, egy Mies: 4504.8444E+>00(02 26716eV) occ=1.0>0 0004.1044E+>00(02 26296eV) occ=1.0>0 000518453E+000(01 72962eV) occ=1.0>0 -002167852E+000(-6.90983eV) occ=1.0>0 illouin zone samnt op: 5 49 wet to 0.000160>0 k = 0.0002 -.5002 2.5000 > . = 0.00046 -.5002662.5000 > orbis, egy Mies: 004157233E+000(01 0.355eV) occ=1.0>0 1/0277897444E+>00(01 70962eV) occ=1.0>0 5043594252E+000(06.62209eV) occ=1.0>0 -086193970E+>00(01-56716eV) occ=1.0>0 illouin zone samnt op: 6 60 wet to 0.000160>0 k = 0.0004 -.5002 2.5000 > . = 0.00076701-00266 0-00109> orbis, egy Mies: 006851133E+000(01 90512eV) occ=1.0>: 064785644E+>00(01 20285eV) occ=1.0>0 093081004E-010(01/10356eV) occ=1.0>0 -007323421E-010(0.-11897eV) occ=1.0>0 illouin zone samnt op: 6 61 wet to 0.000160>0 k = 0.0004 2.5000 2.5000 > . = 0.0006140.5000 2.-00217> orbis, egy Mies: 402271439E+>00(01104285eV) occ=1.0>0 002086339E+>00(01104151eV) occ=1.0>0 786572629E-010(02-049 0eV) occ=1.0>0 -035064187E+000(01-67525eV) occ=1.0>0 illouin zone samnt op: 6 62 wet to 0.000160>0 k = 0.0002 2.5000 2.5000 > . = 0.0003070.0000 2.-00109> orbis, egy Mies: 4504.6444E+>00(02 26716eV) occ=1.0>0 0004.0139E+>00(02 26296eV) occ=1.0>0 000520453E+000(01 72962eV) occ=1.0>0 -002167452E+000(-6.90983eV) occ=1.0>0 illouin zone samnt op: 6 53 wet to 0.008960>0 k = 0.0000 2.5004 2.5000 > . = 0.0000 2.5004 2.5000 9> orbis, egy Mies: 500026652E+000(11-60897eV) occ=1.0>0 01500022652E+000(11-60626eV) occ=1.0>0 01.005539E+000(01-60626eV) occ=1.0>0 -094935211E+000(-8.0.626eV) occ=1.0> T al BAND D egy Minnn:1/-001140427918E2) === S lowContatamteon ===== eppp.500000000000000011E+0 ppp.500000000000000011E+0 ) ======================== =Grasdi nt cnculation = ======================== Transation force removed:000(0p.5000000(0p.5000000(0p.500000) 50 =============r In rasdi ntss===================In Posiion :0 1 C 00(0p.5000000(0p.5000000(0p.500000 ) - fixed0 2 C 00(0p1/116600(0p2.037080(0p.593564 ) - fixed0 In Force :0 1 C 00(0p.5000000(0p.5000000(0p.500000 )0 2 C 00(0p.5000000(0p.5000000(0p.500000 )0 C.O.M. 00(0p.5000000(0p.5000000(0p.500000 )0 s===============================================0 s|F| s=ppp.500000011E+0 s|F|/n - =ppp.500000011E+0 smax|Fatom|=ppp.500000011E+010(1/0000eV/Angstrom) 50 pseudopot nter is not correctly formatted: C.cpp2 == pseudopot nter is not correctly formatted-bad billoiou zone : C.cpp2 == GD egteed formatted_stress_filename: ./perm5/C.cpp2) ====================== =GStress cnculation = ====================== 50 =============rkes==============0 S =pp10(10.-339900(0p.507065 0(1/000048 )0 s 00(0p.5000810(10.-155980(0p.500082 )0 s 00(0p.5404240(0p.5404230(10.-42136 )0 s===================================================0 s|S| = 504619E8E1> spressures= --03122E-0au0 s s= --38552E3 Mbar0 s s= --38552E5 GPa0 s s= --38011E9 atm ) ====================== =GStress cnculation = ====================== 50 =============rcoulombs==============0 S =pp10(10.504.180(0p.5039290(0p.500016 )0 s 00(0p.5000270(10.5067510(0p.5000270)0 s 00(0p.5027790(0p.5027790(00.508291 )0 s===================================================0 s|S| = 51436144E+> spressures= --76237E-0au0 s s= --22439E2 Mbar0 s s= --22439E4 GPa0 s s= --22144E8 atm ) ====================== =GStress cnculation = ====================== 50 =============rlolo l==============0 S =pp10(1p.5051070(10.50260153 -.500065 )0 s 00(0-.5001140(0p.5043640(0-.5001140)0 s 00(0-.501875 (0-.501875 (0p.505440 )0 s===================================================0 s|S| = 59424529E-> spressures= 09737E-0au0 s s= -00139E2 Mbar0 s s= -00139E4 GPa0 s s= -00444E8 atm ) ====================== =GStress cnculation = ====================== 50 =============rnonlolo l==============0 S =pp10(1p.50480921 0.502400 -.5000040)0 s 00(0-.5000070(1p.5041710(0-.5000070)0 s 00(0-.5017090(0-.5017080(0p.5051140)0 s===================================================0 s|S| = 58858429E-> spressures= 07037E-0au0 s s= -03839E2 Mbar0 s s= -03839E4 GPa0 s s= -04537E8 atm ) ====================== =GStress cnculation = ====================== 50 =============rxc1l==============0 S =pp10(1p.5271490(0-.5035840(0-.5000060)0 s 00(0-.5000110(0p.5235070(0-.5000110)0 s 00(0-.5096060(0-.509605 (0p.5004.90)0 s===================================================0 s|S| = 54988144E+> spressures= .500211E+0au0 s s= -77918E2 Mbar0 s s= -77918E4 GPa0 s s= -76933E8 atm ) ====================== =GStress cnculation = ====================== 50 =============rxcl==============0 S =pp10(1p.5271490(0-.5035840(0-.5000060)0 s 00(0-.5000110(0p.5235070(0-.5000110)0 s 00(0-.5096060(0-.509605 (0p.5004.90)0 s===================================================0 s|S| = 54988144E+> spressures= .500211E+0au0 s s= -77918E2 Mbar0 s s= -77918E4 GPa0 s s= -76933E8 atm ) ====================== =GStress cnculation = ====================== 50 =============rewaldl==============0 S =pp10(1p150483153 -.5523700(0p.500029 )0 s 00(0p.50000153 5908160(0p.500002 )0 s 00(02.-0703153 -.5070320(1p1511182 )0 s===================================================0 s|S| = 51925703E-> spressures= 10222E-0au0 s s= .000152E3 Mbar0 s s= .000152E5 GPa0 s s= -09711E9 atm ) ====================== =GStress cnculation = ====================== 50 =============r al gasdi nt ==============0 S =pp10(1p.5001080(0-.5000280(0p.500018 )0 s 00(0p.5000300(1p.5001080(0p.5000300)0 s 00(0-.5000190(0-.5000200(1p.5001080)0 s===================================================0 s|S| = 51964737E2> spressures= 10847E20au0 s s= .001768E+>Mbar0 s s= .001839E2 GPa0 s s= -31339E6 atm )3> dE/da s= 0(1p.500108> dE/db s= 0(1p.500108> dE/dc s= 0(1p.500108> dE/dalphas= 0(1p.500222> dE/dbeta s= 0(1p.500098> dE/dgammas= 0(1p.500007 ) ====================== =GStress cnculation = ====================== 50 =============rInternl Stress Tensors==============0 S =pp10(10.5000060(10.5000020(10.5000010)0 s 00(0-.5000020(10.5000090(0-.5000020)0 s 00(0-.5000010(0-.5000020(10.500006 )0 s===================================================0 s|S| = 51271037E3> spressures= --68429E40au0 s s= --20147E-0Mbar0 s s= --20122E-0GPa0 s s= --19159E5 atm )3> Writing Crysal logasphicrInformaton File:./perm5/diamondfcc555.opt.cif0 - cell not shifeed (nwpw:cif_shife_cell .false.) output psi filename:./perm5/diamondfcc.movecs) == Timing == 5cputut lin seconds sprologure i :1/005575303E-> main loop i :1/033300444E-> epilogure i :1/034554537E+ al i :1/053345144E-> cputut /w pt :1/002813792E+0 s 00(0 ic26 evallation s,0(0 ic110linesearches) 50Tut lwp nt doing al iiiiw pt> FFTs :1/075312517E-0p.500935637E2> dot products :1/024281792E+0 593389147E2> geodesic :1/018185892E+0 569945447E2> ffm_dgemm :1/000000011E+0p.500000011E+0 fmf_dgemm :1/000000011E+0p.500000011E+0 m_diagonl ize :1/000000011E+0p.500000011E+0 - m_tredq :1/000000011E+0p.500000011E+0 - m_getdiags :1/000000011E+0p.500000011E+0 - m_tqliq :1/000000011E+0p.500000011E+0 - m_eigsrt :1/000000011E+0p.500000011E+0 exchange correation :1/092299217E-0p.530499737E2> lolo lpseudopot nter s :1/012805547E20 549251847E 54 non-lolo lpseudopot nter s :1/091678317E-0p.537183937E2> hartrepot nter s :1/022723347E20 587398721E 54 )] - interacion :1/045458817E-0p.517484267E2> structuresfaciors :1/043198847E20 516654727E3> phasesfaciors :1/000000011E+0p.500000011E+0 masking and packing :1/091572817E-0p.530066567E2> queurefft :1/056536892E+0 521744727E1> queurefft (seser ) :1/032705892E+0 512579217E-> queurefft (message passing) :1/024156592E+0 581371637E2> HFXepot nter :1/000000011E+0p.500000011E+0 qmmm LJ :1/000000011E+0p.500000011E+0 qmmm residur Q :1/000000011E+0p.500000011E+0 0 JJOB COMPLETD Sat Sep 11 16:13:54852n0 <<< 5 S pt E egy MinnnnDelta EnnnGmaxinnnnGrms Xrms XmaxinnWl ltut 5 @ 40(0p -11.114042791p155D0E6 p.5001080(.500001 p.5001021p.50022153 61.90 s sssssssssssssssssssssssssssssssssssssoksssssssssss 5 Restricting overl liw pt dureto uphi limoion . alpha= 010 s**********************************************************0 s* s sssssssssssssssssssssssssssssssssssss *0 s* s sNWPW BAND Cnculation ssssssssssssss *0 s* s sssssssssssssssssssssssssssssssssssss *0 s* [(= dled Grassman//Stiefelimanifold implem nttion )]s *0 s* s sssssssssssssssssssssssssssssssssssss *0 s* [ NorthWest Chemistry implem nttion ]ssssssss *0 s* s sssssssssssssssssssssssssssssssssssss *0 s* verson #1.10 201/31/03sssssssssssssss *0 s* sssssssssssssssssssssssssssssssssssss *0 s* A pseudopot nter plane-5 e band structuresprogasmss *0 s* with illouin zone ssampling for optimizing crysal s,0*0 s* slabs,0and polymers.nnDevelopd Gby Eric J. Bylaskasss *0 s* , Edoardo Apra,0and Patrick Nicholser ssssss *0 s* sssssssssssssssssssssssssssssssssssss *0 s**********************************************************0 JJOB N RTED Sat Sep 11 16:13:54852n0 <<< s================ input data ========================0 Billoiou zZne sVeciors do not match!== pseudopot nter is not correctly formatted: C.cpp sssssssssssssssssssssssssssssssssssss == pseudopot nter is not correctly formatted---bad billoiou zone : C.cpp sssssssssssssssssssssssssssssssssssss == GD egteed formatted_filename: ./perm5/C.cpp Error reading psi - bad unitcell5 Ignored if threfolouwing atpmeters is set5 set nwpw:psi_noatitice .true. Error reading psi - bad unitcell5 Ignored if threfolouwing atpmeters is set5 set nwpw:psi_noatitice .true. Error reading psi - bad unitcell5 Ignored if threfolouwing atpmeters is set5 set nwpw:psi_noatitice .true. input psi filename:./perm5/diamondfcc.movecs)Warning - Orthogonl iztion performed,s: lo,one : 10(05 - error(before)=0p.523071504E5 00(.000400011E1) - error(afers)=ppp.500000011E+010(.000400011E1) Warning - Orthogonl iztion performed,s: lo,one : 10(1 54 - error(before)=0p.554777304E5 00(.000400011E1) - error(afers)=ppp.51776153614010(.000400011E1) Warning - Orthogonl iztion performed,s: lo,one : 10(1854 - error(before)=0p.554777104E5 00(.000400011E1) - error(afers)=ppp.58881781715 00(.000400011E1) Warning - Orthogonl iztion performed,s: lo,one : 10(1954 - error(before)=0p.551020421E5 00(.000400011E1) - error(afers)=ppp.500000011E+010(.000400011E1) Warning - Orthogonl iztion performed,s: lo,one : 10(21 - error(before)=0p.523071821E5 00(.000400011E1) - error(afers)=ppp.53108623714010(.000400011E1) Warning - Orthogonl iztion performed,s: lo,one : 10(25 - error(before)=0p.523071304E5 00(.000400011E1) - error(afers)=ppp.58881781715 00(.000400011E1) Warning - Orthogonl iztion performed,s: lo,one : 10(33 - error(before)=0p.52004.304E5 00(.000400011E1) - error(afers)=ppp.58881781715 00(.000400011E1) Warning - Orthogonl iztion performed,s: lo,one : 10(35 - error(before)=0p.551025604E5 00(.000400011E1) - error(afers)=ppp.52664544714010(.000400011E1) Warning - Orthogonl iztion performed,s: lo,one : 10(3 57 - error(before)=0p.52004.504E5 00(.000400011E1) - error(afers)=ppp.51776153614010(.000400011E1) Warning - Orthogonl iztion performed,s: lo,one : 10(4054 - error(before)=0p.554776904E5 00(.000400011E1) - error(afers)=ppp.58881781715 00(.000400011E1) Warning - Orthogonl iztion performed,s: lo,one : 10(4 57 - error(before)=0p.551025104E5 00(.000400011E1) - error(afers)=ppp.53552710414010(.000400011E1) Warning - Orthogonl iztion performed,s: lo,one : 10(4854 - error(before)=0p.554776104E5 00(.000400011E1) - error(afers)=ppp.53552710414010(.000400011E1) Warning - Orthogonl iztion performed,s: lo,one : 10(5 54 - error(before)=0p.554770421E5 00(.000400011E1) - error(afers)=ppp.53552710414010(.000400011E1) Warning - Orthogonl iztion performed,s: lo,one : 10(5 57 - error(before)=0p.52004.221E5 00(.000400011E1) - error(afers)=ppp.54440895215 00(.000400011E1) Warning - Orthogonl iztion performed,s: lo,one : 10(6054 - error(before)=0p.554776704E5 00(.000400011E1) - error(afers)=ppp.58881781715 00(.000400011E1) = Fixed on posiion : 10(0p2 ) numbrs ofsprocessors used:000000000000000 54processor grid00000000000: 10x 10x 54parl lelimapping :000000000hilbrst opion :0 bou dary condiion s= periodic (verson 3) electrn : lo00000000= restricted0 exchange-correation = PBE96 (White0and Bird) atpmetersiztion elem nts involved on threclusers:0 1: C correcharg : 4. s comm nt :0Ptpmetersized (J.Phys.Chem., vol 100, atge 0266) Hamma psp> s pseudpot nter type :1/> s highest angular compne nt :12> s lolo lpot nter used :12> s numbrs ofsnon-lolo lprojecion : 4> s cutoff =ppp.5804 2.5854 2.5854 al charg : pp.5000 atomic compnsiion :0 C :2) numbrs ofselectrn : : lo0up= 0(14. 4 : lo0down= 0(14. 4 (fourirs space) numbrs ofs orbis : : lo0up= 0(1 40(: lo0down= 0(1 40(fourirs space) supercell:0 atitice:0000a1 = 04. 940(02.037 pp.5002 >0 s a2 = 0.0003 (01 4.9 pp.5002 >0 s a3 = 01/1160(02.037 pp35859 >0 reciprocal: b1 = 01/535(0-.5001 22.-005 >0 s b2 = 0.-008= 01/1.9 p2.-005 >0 s b3 = 0.0000 2.-0010(01.622 > 0 atitice:0000a= (01 4.9 pp b= (01 4.9 pp c= (01 4.90 s alpha= 59.934 beta= 59.934 gamma= 59.9340 volume :000000071 40 ewaldlsummaton : cut asdius= 0(13. 4 and 80 s madelung=01.79174668 0 billouin zone :0 numbrs ofsone samnt : 63 wet to 0.00160(ks = 0.0004 2.5004 2.5004 >, k = 0.0003070.000531 .-00217 wet to 0.00160(ks = 0.0002 2.5004 2.5004 >, k = 0.0000 2.500531 .-00326 wet to 0.00160(ks = 0.0002 2.5004 2.5004 >, k = 0.-003070.000531 0-00434 wet to 0.00160(ks = 0.-002 2.5004 2.5004 >, k = 0.-615070.0005322.500543 wet to 0.00160(ks = 0.-004 2.5004 2.5004 >, k = -/0922070.0005322.500651 wet to 0.00160(ks = 0.0004 2.5204 2.5004 >, k = 0.00046 2.5002652.500326 wet to 0.00160(ks = 0.0002 2.5002 2.5004 >, k = 0.000153 00002652.500434 wet to 0.00160(ks = 0.0002 2.5002 2.5004 >, k = 0.-00154 00002662.500543 wet to 0.00160(ks = 0.-002 2.5002 2.5004 >, k = 0.-06154 00002662.500651 wet to 0.00160(ks = -.0004 2.5204 2.5004 >, k = 0.-008= 000002662.500760 wet to 0.00160(ks = 0.0004 2.5002 2.5004 >, k = 0.0006140.-0010(0.500434 wet to 0.00160(ks = 0.0002 2.5000 2.5004 >, k = 0.0003070.0000 2.500543 wet to 0.00160(ks = 0.0000 2.5000 2.5004 >, k = 0.0000 2.5000 2.500651 wet to 0.00160(ks = -.0002 2.5000 2.5004 >, k = -.0003070.0000 2.500760 wet to 0.00160(ks = 0.0004 2.5002 -.5004 >, k = 0.0006142.5002 -.586960 wet to 0.00160(ks = 0.0004 -.5002 2.5004 >, k = 0.0008= -00002662.500543 wet to 0.00160(ks = 0.0002 -.5002 2.5004 >, k = 0.006154-00002662.500651 wet to 0.00160(ks = 2.5002 -.5002 2.5004 >, k = 0.000153-00002662.500760 wet to 0.00160(ks = 0.0002 2.5200 -.5004 >, k = 0.000154 00002662.-86960 wet to 0.00160(ks = 0.0004 2.5200 -.5004 >, k = 0.006154 0000266-.-00977 wet to 0.00160(ks = 0.0004 -.5004 2.5004 >, k = 0.000921 0-005322.500651 wet to 0.00160(ks = 0.0002 -.5004 2.5004 >, k = 0.0006140.-005322.500760 wet to 0.00160(ks = 0.0000 2.5400 -.5004 >, k = -.-003070.0005322.-86960 wet to 0.00160(ks = 0.0204 2.5004 -.5004 >, k = 0.0000 2.500266-.-00977 wet to 0.00160(ks = 0.0004 2.5004 -.5004 >, k = 0.0003070.00053221.08326 wet to 0.00160(ks = 0.0004 2.5004 2.5200 >, k = 0.0003070.0005312.-00109 wet to 0.00160(ks = 0.0204 2.5004 2.5200 >, k = 0.0000 2.500531 .-00760 wet to 0.00160(ks = 0.0000 2.5400 2.5200 >, k = -.-003070.000532 . 00108 wet to 0.00160(ks = 0.-002 2.5004 2.5200 >, k = -.-006140.000532 .-00217 wet to 0.00160(ks = 0.-004 2.5004 2.5200 >, k = -.-922070.0005322.500326 wet to 0.00160(ks = 0.0004 2.5204 2.5200 >, k = 0.00046 2.5002652.500760 wet to 0.00160(ks = 0.0002 2.5204 2.5200 >, k = 0.000153 0000632 . 00108 wet to 0.00160(ks = 0.0000 2.5204 2.5200 >, k = 0.-00154 00002662.500217 wet to 0.00160(ks = 0.-002 2.5204 2.5200 >, k = 0.-06154 00002662.500326 wet to 0.00160(ks = 0.0004 -00002 -.5002 >, k = 0.0008= -0000266 0-00434 wet to 0.00160(ks = 0.0004 2.5004 2.5200 >, k = 0.0006140.5000 2. 00108 wet to 0.00160(ks = 0.0002 2.5004 2.5200 >, k = 0.0003070.0000 2.500217 wet to 0.00160(ks = 0.0000 2.5004 2.5200 >, k = 0.0000 2.5004 2.500326 wet to 0.00160(ks = 0.0002 2.5002 -.5002 >, k = 0.0003070.0000 0-00434 wet to 0.00160(ks = 0.0004 2.5004 -.5002 >, k = 0.0006140.5000 2.-00543 wet to 0.00160(ks = 0.0004 -00002 2.5200 >, k = 0.0008= -00002662.500217 wet to 0.00160(ks = 0.0002 -00002 2.5200 >, k = 0.006154-00002662.500326 wet to 0.00160(ks = 0.0002 2.5002 -.5002 >, k = 0.-00154 00002662.-00434 wet to 0.00160(ks = 0.0002 2.5002 -.5002 >, k = 0.000154 00002662.-00543 wet to 0.00160(ks = 0.0004 2.5002 -.5002 >, k = 0.006154 0000266-.-65277 wet to 0.00160(ks = 0.0004 -.5004 2.5002 >, k = 0.000921 0-005322.500326 wet to 0.00160(ks = 0.-002 2.5402 -.5002 >, k = 0.-006140.0005322.-00434 wet to 0.00160(ks = 0.0002 2.5402 -.5002 >, k = 0.-003070.0005322.-00543 wet to 0.00160(ks = 0.0002 2.5402 -.5002 >, k = 0.0000 2.500266-.-65277 wet to 0.00160(ks = 0.0004 2.5402 -.5002 >, k = 0.0003070.0005322.-00760 wet to 0.00160(ks = 0.0004 2.5004 2.5004 >, k = 0.0003070.0005312.-43509 wet to 0.00160(ks = 0.0204 2.5004 2.5002 >, k = 0.0000 2.500266-.-00326 wet to 0.00160(ks = 0.0002 2.5004 2.5002 >, k = 0.-003070.0005322.-00217 wet to 0.00160(ks = 0.-002 2.5004 2.5002 >, k = 0.-006140.0005322.-00109 wet to 0.00160(ks = 0.0004 -.5004 2.5002 >, k = 0.000921 0-005322.500760 wet to 0.00160(ks = 0.0004 2.5002 2.5000 >, k = 0.006154 0000266-.-00326 wet to 0.00160(ks = 0.0002 2.5002 2.5000 >, k = 0.000153 00002662.-00217 wet to 0.00160(ks = 0.0002 2.5002 2.5000 >, k = 0.-00154 00002662.-00109 wet to 0.00160(ks = 0.0204 -.5002 2.5000 >, k = 0.006154-00002662.500760 wet to 0.00160(ks = 0.0004 -.5002 2.5000 >, k = 0.0008= -0000266 0-00109 wet to 0.00160(ks = 0.0004 0.0000 2.5004 >, k = 0.0006140.5000 2.-00217 wet to 0.00160(ks = 0.0002 2.5000 2.5004 >, k = 0.0003070.0000 2.-00109 wet to 0.00080(ks = 0.0000 2.5004 2.5002 >, k = 0.0000 2.5000 2.5000> 0 computtion l gaid :0 densit Minnncutoff= 7.5000 ff to 16xo 16xo 1600(0 i1875 5 e s0(0 i1875 per task) 5 e fnc 1ncutoff= 355000 ff to 16xo 16xo 1600(0 i 745 5 e s0(0 i 745 per task) 5 e fnc 2ncutoff= 355000 ff to 16xo 16xo 1600(0 i 750 5 e s0(0 i 750 per task) 5 e fnc 3ncutoff= 355000 ff to 16xo 16xo 1600(0 i 749 5 e s0(0 i 749 per task) 5 e fnc 4ncutoff= 355000 ff to 16xo 16xo 1600(0 i 736 5 e s0(0 i 736 per task) 5 e fnc 5ncutoff= 355000 ff to 16xo 16xo 1600(0 i 741 5 e s0(0 i 741 per task) 5 e fnc 6ncutoff= 355000 ff to 16xo 16xo 1600(0 i 750 5 e s0(0 i 750 per task) 5 e fnc 7ncutoff= 355000 ff to 16xo 16xo 1600(0 i 734 5 e s0(0 i 734 per task) 5 e fnc 8ncutoff= 355000 ff to 16xo 16xo 1600(0 i 750 5 e s0(0 i 750 per task) 5 e fnc 9ncutoff= 355000 ff to 16xo 16xo 1600(0 i 737 5 e s0(0 i 737 per task) 5 e fnc 10ncutoff= 355000 ff to 16xo 16xo 1600(0 i 737 5 e s0(0 i 737 per task) 5 e fnc 11ncutoff= 355000 ff to 16xo 16xo 1600(0 i 749 5 e s0(0 i 749 per task) 5 e fnc 12ncutoff= 355000 ff to 16xo 16xo 1600(0 i 750 5 e s0(0 i 750 per task) 5 e fnc 13ncutoff= 355000 ff to 16xo 16xo 1600(0 i 745 5 e s0(0 i 745 per task) 5 e fnc 14ncutoff= 355000 ff to 16xo 16xo 1600(0 i 742 5 e s0(0 i 742 per task) 5 e fnc 15ncutoff= 355000 ff to 16xo 16xo 1600(0 i 736 5 e s0(0 i 736 per task) 5 e fnc 16ncutoff= 355000 ff to 16xo 16xo 1600(0 i 736 5 e s0(0 i 736 per task) 5 e fnc 17ncutoff= 355000 ff to 16xo 16xo 1600(0 i 737 5 e s0(0 i 737 per task) 5 e fnc 18ncutoff= 355000 ff to 16xo 16xo 1600(0 i 742 5 e s0(0 i 742 per task) 5 e fnc 19ncutoff= 355000 ff to 16xo 16xo 1600(0 i 745 5 e s0(0 i 745 per task) 5 e fnc 20ncutoff= 355000 ff to 16xo 16xo 1600(0 i 737 5 e s0(0 i 737 per task) 5 e fnc 21ncutoff= 355000 ff to 16xo 16xo 1600(0 i 741 5 e s0(0 i 741 per task) 5 e fnc 22ncutoff= 355000 ff to 16xo 16xo 1600(0 i 737 5 e s0(0 i 737 per task) 5 e fnc 23ncutoff= 355000 ff to 16xo 16xo 1600(0 i 736 5 e s0(0 i 736 per task) 5 e fnc 24ncutoff= 355000 ff to 16xo 16xo 1600(0 i 737 5 e s0(0 i 737 per task) 5 e fnc 25ncutoff= 355000 ff to 16xo 16xo 1600(0 i 741 5 e s0(0 i 741 per task) 5 e fnc 26ncutoff= 355000 ff to 16xo 16xo 1600(0 i 750 5 e s0(0 i 750 per task) 5 e fnc 27ncutoff= 355000 ff to 16xo 16xo 1600(0 i 734 5 e s0(0 i 734 per task) 5 e fnc 28ncutoff= 355000 ff to 16xo 16xo 1600(0 i 750 5 e s0(0 i 750 per task) 5 e fnc 29ncutoff= 355000 ff to 16xo 16xo 1600(0 i 737 5 e s0(0 i 737 per task) 5 e fnc 30ncutoff= 355000 ff to 16xo 16xo 1600(0 i 737 5 e s0(0 i 737 per task) 5 e fnc 31ncutoff= 355000 ff to 16xo 16xo 1600(0 i 734 5 e s0(0 i 734 per task) 5 e fnc 32ncutoff= 355000 ff to 16xo 16xo 1600(0 i 733 5 e s0(0 i 733 per task) 5 e fnc 33ncutoff= 355000 ff to 16xo 16xo 1600(0 i 739 5 e s0(0 i 739 per task) 5 e fnc 34ncutoff= 355000 ff to 16xo 16xo 1600(0 i 750 5 e s0(0 i 750 per task) 5 e fnc 35ncutoff= 355000 ff to 16xo 16xo 1600(0 i 745 5 e s0(0 i 745 per task) 5 e fnc 36ncutoff= 355000 ff to 16xo 16xo 1600(0 i 750 5 e s0(0 i 750 per task) 5 e fnc 37ncutoff= 355000 ff to 16xo 16xo 1600(0 i 739 5 e s0(0 i 739 per task) 5 e fnc 38ncutoff= 355000 ff to 16xo 16xo 1600(0 i 733 5 e s0(0 i 733 per task) 5 e fnc 39ncutoff= 355000 ff to 16xo 16xo 1600(0 i 734 5 e s0(0 i 734 per task) 5 e fnc 40ncutoff= 355000 ff to 16xo 16xo 1600(0 i 742 5 e s0(0 i 742 per task) 5 e fnc 41ncutoff= 355000 ff to 16xo 16xo 1600(0 i 737 5 e s0(0 i 737 per task) 5 e fnc 42ncutoff= 355000 ff to 16xo 16xo 1600(0 i 750 5 e s0(0 i 750 per task) 5 e fnc 43ncutoff= 355000 ff to 16xo 16xo 1600(0 i 734 5 e s0(0 i 734 per task) 5 e fnc 44ncutoff= 355000 ff to 16xo 16xo 1600(0 i 750 5 e s0(0 i 750 per task) 5 e fnc 45ncutoff= 355000 ff to 16xo 16xo 1600(0 i 737 5 e s0(0 i 737 per task) 5 e fnc 46ncutoff= 355000 ff to 16xo 16xo 1600(0 i 737 5 e s0(0 i 737 per task) 5 e fnc 47ncutoff= 355000 ff to 16xo 16xo 1600(0 i 745 5 e s0(0 i 745 per task) 5 e fnc 48ncutoff= 355000 ff to 16xo 16xo 1600(0 i 742 5 e s0(0 i 742 per task) 5 e fnc 49ncutoff= 355000 ff to 16xo 16xo 1600(0 i 737 5 e s0(0 i 737 per task) 5 e fnc 50ncutoff= 355000 ff to 16xo 16xo 1600(0 i 736 5 e s0(0 i 736 per task) 5 e fnc 51ncutoff= 355000 ff to 16xo 16xo 1600(0 i 749 5 e s0(0 i 749 per task) 5 e fnc 52ncutoff= 355000 ff to 16xo 16xo 1600(0 i 750 5 e s0(0 i 750 per task) 5 e fnc 53ncutoff= 355000 ff to 16xo 16xo 1600(0 i 745 5 e s0(0 i 745 per task) 5 e fnc 54ncutoff= 355000 ff to 16xo 16xo 1600(0 i 742 5 e s0(0 i 742 per task) 5 e fnc 55ncutoff= 355000 ff to 16xo 16xo 1600(0 i 736 5 e s0(0 i 736 per task) 5 e fnc 56ncutoff= 355000 ff to 16xo 16xo 1600(0 i 750 5 e s0(0 i 750 per task) 5 e fnc 57ncutoff= 355000 ff to 16xo 16xo 1600(0 i 739 5 e s0(0 i 739 per task) 5 e fnc 58ncutoff= 355000 ff to 16xo 16xo 1600(0 i 733 5 e s0(0 i 733 per task) 5 e fnc 59ncutoff= 355000 ff to 16xo 16xo 1600(0 i 734 5 e s0(0 i 734 per task) 5 e fnc 60ncutoff= 355000 ff to 16xo 16xo 1600(0 i 742 5 e s0(0 i 742 per task) 5 e fnc 61ncutoff= 355000 ff to 16xo 16xo 1600(0 i 745 5 e s0(0 i 745 per task) 5 e fnc 62ncutoff= 355000 ff to 16xo 16xo 1600(0 i 733 5 e s0(0 i 733 per task) 5 e fnc 63ncutoff= 355000 ff to 16xo 16xo 1600(0 i 725 5 e s0(0 i 725 per task) technilo lptpmeters :0 tut lw pt= 5.80 ficticious mass= 0004000./> tolerance=.10421E6 (D egy ) 0.10421E6 (densit ) maximum iteraion = 1000 ( 10 in eg 100 outeg ) ) = D egy Mcnculation = 50 ======== = dled Grassman/n lmbfgs iteraion ========0 JITERATION N RTED Sat Sep 11 16:13:54952n0 <<< iterer E egy Minnnn nnDeltaEnnnn nnDeltaRho 0 0 10 2-/-001140220439E2 2-/-0483121E70(1p.57818952E60 20 2-/-001140220539E2 2-/-8786104E80(1p.514481041/> *** tolerance ok. iteraion tertamteed.0 JITERATION ENDD Sat Sep 11 16:135:00 2n0 <<< 50 ============= lsummary ofsresults =================0 numbrs ofselectrn : : lo0up= 0(14. 4000 down= 0(14. 4000 (reo lspace) al D egy Minnnn:1/-001140220539E2 00(0-.55702439E1/on ) al orbis, egyy :1/0135757794522E-000(0p.53397339E+/electrn ) hartre D egy Minnnn:0.0056934819453E+000(00.00392339E+/electrn ) exc-corr D egy Minnnn:1/-358474950222E-000(0-.589619E8E+/electrn ) )] - D egy Minnnn:1/-028944678211E2 00(0-.56447233E1/on ) K.S. kinetic D egy Mnn:0.0823609606122E-000(0p.52059011E1/electrn ) K.S. V_l D egy Minnnn:1/-055232627539E2 00(0-.53880811E1/electrn ) K.S. V_nl D egy Minnnn:1/-002077530011E+010(12.-0551727E1/electrn ) K.S. V_H ha D egy Mi :1/0191386967339E-000(0p.547847E8E+/electrn ) K.S. V_xc D egy Minnnn:1/-467385254729E-000(0-.51168552E1/electrn ) K.S. V_so D egy Minnnn:0.0000000000053E+000(00.00000053E+/electrn ) Viser Coeffici nt nnn:1/-223228610444E->0 illouin zone samnt op: 51 wet to 0.000160>0 k = 0.0004 2.5004 2.5400 > . = 0.0003070.000531 0-00217> orbis, egy Mies: 403959011E+>00(01109962eV) occ=1.0>0 5003953211E+>00(01109962eV) occ=1.0>0 5789508237E-010(02-04798eV) occ=1.0>0 -034988970E+>00(01-67983eV) occ=1.0>0 illouin zone samnt op: 52 wet to 0.000160>0 k = 0.0002 2.5004 2.5400 > . = 0.0000 2.500531 .-00326> orbis, egy Mies: 007762729E+000(01 1.183eV) occ=1.0>: 028039053E+000(08.9.626eV) occ=1.0>0 171668537E+000(01 80897eV) occ=1.0>0 -/-046350453E+000(01-38283eV) occ=1.0>0 illouin zone samnt op: 53 wet to 0.000160>0 k = 0.0000 2.5004 2.5400 > . = 0.-003070.000531 0-00434> orbis, egy Mies: 000372253E+>00(07.62209eV) occ=1.0>0 079645644E+>00(01 6.510eV) occ=1.0>0 155133537E+000(01 22183eV) occ=1.0>: -.5804278529E-010(-2-08983eV) occ=1.0>0 illouin zone samnt op: 54 wet to 0.000160>0 k = 0.-002 2.5004 2.5400 > . = 0.-615070.0005322.500543> orbis, egy Mies: 000564644E+>00(01 88926eV) occ=1.0>0 174355537E+000(01 7.744eV) occ=1.0>0 558667529E-010(01/52220eV) occ=1.0>0 037127347E-010(1/09.897eV) occ=1.0>0 illouin zone samnt op: 45 wet to 0.000160>0 k = 0.-004 2.5004 2.5004 > . = 0.-922070.0005322.500651> orbis, egy Mies: 008591044E+>00(01 95798eV) occ=1.0>0 00002230511E+000(01 24285eV) occ=1.0>0 501851004E-010(01/16296eV) occ=1.0>0 - 558382629E-010(0.-11983eV) occ=1.0>0 illouin zone samnt op: 56 wet to 0.000160>0 k = 0.0004 2.5002 2.5400 > . = 0.00046 2.5002652.500326> orbis, egy Mies: 007766729E+000(01 1.183eV) occ=1.0>: 028035153E+000(08.9.626eV) occ=1.0>0 171669537E+000(01 80897eV) occ=1.0>0 -/-046351753E+000(01-38283eV) occ=1.0>0 illouin zone samnt op: 57 wet to 0.000160>0 k = 0.0002 2.5002 2.5400 > . = 0.000153 00002652.500434> orbis, egy Mies: 007468233E+000(01 63512eV) occ=1.0>: 078526511E+000(01 57209eV) occ=1.0>0 044794644E+>00(06.66183eV) occ=1.0>: -.5185912852E+000(-5505983eV) occ=1.0>0 illouin zone samnt op: 58 wet to 0.000160>0 k = 0.0000 2.5002 2.5004 > . = 0.-00154 00002662.500543> orbis, egy Mies: 007034729E+000(01 17183eV) occ=1.0>: 024.10053E+000(08.9.926eV) occ=1.0>0 177074637E+000(01 82744eV) occ=1.0>0 -/-046094644E+>00(01-37525eV) occ=1.0>0 illouin zone samnt op: 49 wet to 0.000160>0 k = 0.-002 2.5002 2.5004 > . = 0.-06154 00002662.500651> orbis, egy Mies: 063.10911E+000(01 17209eV) occ=1.0>0 192188511E+000(05523009eV) occ=1.0>0 124.66153E+000(03547209eV) occ=1.0>0 -346795029E-010(0 594425eV) occ=1.0>0 illouin zone samnt op: 1 60 wet to 0.000160>0 k = -.0004 2.5204 2.5004 > . = 0.-008= 000002662.500760> orbis, egy Mies: 063.19311E+000(01 17209eV) occ=1.0>0 192118970E+>00(05522798eV) occ=1.0>0 00128369853E+000(03549309eV) occ=1.0>0 -311933029E-010(0 595798eV) occ=1.0>0 illouin zone samnt op: 1 61 wet to 0.000160>0 k = 0.0004 2.5000 2.5400 > . = 0.0006140.-0010(0.500434> orbis, egy Mies: 000377044E+>00(01 63009eV) occ=1.0>0 079648644E+>00(01 6.510eV) occ=1.0>0 155128537E+000(01 22183eV) occ=1.0>: -.5804308529E-010(-2-08983eV) occ=1.0>0 illouin zone samnt op: 1 62 wet to 0.000160>0 k = 0.0002 2.5000 2.5400 > . = 0.0003070.0000 2.500543> orbis, egy Mies: 007037729E+000(01 17183eV) occ=1.0>: 024.05537E+000(08.9.926eV) occ=1.0>0 177076537E+000(01 82744eV) occ=1.0>0 -/-046096453E+000(01-37626eV) occ=1.0> illouin zone samnt op: 1 53 wet to 0.000160>0 k = 0.0000 2.5000 2.5400 > . = 0.0000 2.5000 2.500651> orbis, egy Mies: 003390439E+>00(01107716eV) occ=1.0>0 003242211E+>00(01107983eV) occ=1.0>0 794000237E-010(02-06183eV) occ=1.0>: -.5134448453E+000(01-65983eV) occ=1.0>0 illouin zone samnt op: 1 54 wet to 0.000160>0 k = 0.-002 2.5000 2.5400 > . = -.0003070.0000 2.500760> orbis, egy Mies: 007994729E+000(01 74512eV) occ=1.0>: 065801439E+>00(01 23983eV) occ=1.0>0 501232104E-010(01/16744eV) occ=1.0>0 -/-549224229E-010(0.-49525eV) occ=1.0>0 illouin zone samnt op: 1 45 wet to 0.000160>0 k = 0.0004 2.5000 -.5400 > . = 0.0006142.5000 -.586960> orbis, egy Mies: 008907911E+000(01 86512eV) occ=1.0>: 174641237E+000(01 75512eV) occ=1.0>: 554722529E-010(01/5.510eV) occ=1.0>0 343658147E-010(1/093525eV) occ=1.0>0 illouin zone samnt op: 1 56 wet to 0.000160>0 k = 0.0004 -.5002 2.5400 > . = 0.0008= -00002662.500543> orbis, egy Mies: 000569439E+>00(01 88926eV) occ=1.0>0 174356537E+000(01 7.285eV) occ=1.0>0 558632029E-010(01/52220eV) occ=1.0>0 037095447E-010(1/09.897eV) occ=1.0>0 illouin zone samnt op: 1 57 wet to 0.000160>0 k = 0.0002 -.5002 2.5400 > . = 0.006154-00002662.500651> orbis, egy Mies: 063.08311E+000(01 17209eV) occ=1.0>0 192192211E+>00(05523009eV) occ=1.0>0 124.67729E+000(03547209eV) occ=1.0>0 -346826229E-010(0 594425eV) occ=1.0>0 illouin zone samnt op: 1 58 wet to 0.000160>0 k = 0.0000 -.5002 2.5400 > . = 0.000153-00002662.500760> orbis, egy Mies: 007991129E+000(01 74512eV) occ=1.0>: 065805439E+>00(01 23983eV) occ=1.0>0 501248504E-010(01/16744eV) occ=1.0>0 -/-549234727E1010(0.-49525eV) occ=1.0>0 illouin zone samnt op: 1 49 wet to 0.000160>0 k = 0.0002 2.5002 -.5400 > . = 0.000154 00002662.-86960> orbis, egy Mies: 008249044E+>00(01 94209eV) occ=1.0>0 065643639E+>00(01 22209eV) occ=1.0>0 502591124E-010(01/16798eV) occ=1.0>0 -551887129E-010(0.-10283eV) occ=1.0>0 illouin zone samnt op: 2 60 wet to 0.000160>0 k = 0.0004 2.5002 -.5400 > . = 0.006154 0000266-.-00977> orbis, egy Mies: 063.18811E+000(01 17209eV) occ=1.0>0 192119970E+>00(05522798eV) occ=1.0>0 00128370439E+>00(03549309eV) occ=1.0>0 -311934229E-010(0 595798eV) occ=1.0>0 illouin zone samnt op: 2 61 wet to 0.000160>0 k = 0.0004 0.-004 2.5004 > . = 0.000921 0-005322.500651> orbis, egy Mies: 008595344E+>00(01 95798eV) occ=1.0>0 00002226153E+000(01 24744eV) occ=1.0>0 501837804E-010(01/16296eV) occ=1.0>0 - 558377919E-010(0.-11983eV) occ=1.0>0 illouin zone samnt op: 2 62 wet to 0.000160>0 k = 0.0002 0.-004 2.5004 > . = 0.0006140.-005322.500760> orbis, egy Mies: 063.22011E+000(01 17209eV) occ=1.0>0 192114970E+>00(05522798eV) occ=1.0>0 00128369239E+>00(03549309eV) occ=1.0>0 -311913729E-010(0 595798eV) occ=1.0>0 illouin zone samnt op: 2 53 wet to 0.000160>0 k = 0.0000 2.5004 -.5400 > . = 0.-003070.0005322.-86960> orbis, egy Mies: 008904644E+>00(01 86512eV) occ=1.0>: 174639637E+000(01 75512eV) occ=1.0>: 554836429E-010(01/5.510eV) occ=1.0>0 343675447E-010(1/093525eV) occ=1.0>0 illouin zone samnt op: 2 54 wet to 0.000160>0 k = 2.5204 2.5004 -.5400 > . = 0.0000 2.500266-.-00977> orbis, egy Mies: 063.20411E+000(01 17209eV) occ=1.0>0 192117470E+>00(05522798eV) occ=1.0>0 00128371239E+>00(03549309eV) occ=1.0>0 -311913929E-010(0 595798eV) occ=1.0>0 illouin zone samnt op: 2 45 wet to 0.000160>0 k = 0.0004 2.5004 -.5400 > . = 0.0003070.00053221.08326> orbis, egy Mies: 008589239E+>00(01 95798eV) occ=1.0>0 00002232253E+>00(07.24285eV) occ=1.0>0 501857004E-010(01/16296eV) occ=1.0>0 - 558385319E-010(0.-11983eV) occ=1.0>0 illouin zone samnt op: 2 56 wet to 0.000160>0 k = 0.0004 2.5004 2.5002 > . = 0.0003070.0005312.-00109> orbis, egy Mies: 007761344E+>00(01 1.183eV) occ=1.0>: 028040729E+000(08.9.716eV) occ=1.0>0 171668337E+000(01 80897eV) occ=1.0>0 -/-046349753E+000(01-38283eV) occ=1.0>0 illouin zone samnt op: 2 57 wet to 0.000160>0 k = 0.0002 2.5004 2.5002 > . = 0.0000 2.500531 .-00760> orbis, egy Mies: 007473537E+000(01 63512eV) occ=1.0>: 078521511E+000(01 57209eV) occ=1.0>0 044792644E+>00(06.66183eV) occ=1.0>: -.5185912970E+>00(05505983eV) occ=1.0>0 illouin zone samnt op: 2 58 wet to 0.000160>0 k = 0.0000 2.5004 2.5002 > . = 0.-003070.000532 . 00108> orbis, egy Mies: 007035129E+000(01 17183eV) occ=1.0>: 024.10053E+000(08.9.926eV) occ=1.0>0 177074437E+000(01 82744eV) occ=1.0>0 -/-046095129E+000(01-37525eV) occ=1.0>0 illouin zone samnt op: 2 49 wet to 0.000160>0 k = 0.-002 2.5004 2.5002 > . = 0.-006140.000532 .-00217> orbis, egy Mies: 063.09411E+000(01 17209eV) occ=1.0>0 192191753E+000(05523009eV) occ=1.0>0 124.69439E+>00(03548926eV) occ=1.0>0 -346808829E-010(0 594425eV) occ=1.0>0 illouin zone samnt op: 3 60 wet to 0.000160>0 k = -.0004 2.5004 2.5002 > . = 0.-922070.0005322.500326> orbis, egy Mies: 063.21511E+000(01 17209eV) occ=1.0>0 192115870E+>00(05522798eV) occ=1.0>0 00128370853E+000(03549309eV) occ=1.0>0 -311904229E-010(0 595798eV) occ=1.0>0 illouin zone samnt op: 3 61 wet to 0.000160>0 k = 0.0004 2.5204 2.5002 > . = 0.00046 2.5002652.500760> orbis, egy Mies: 007469853E+000(01 63512eV) occ=1.0>: 078525111E+000(01 57209eV) occ=1.0>0 044794970E+>00(06.66183eV) occ=1.0>: -.5185912570E+>00(05505983eV) occ=1.0>0 illouin zone samnt op: 3 62 wet to 0.000160>0 k = 0.0002 2.5204 2.5002 > . = 0.000153 0000632 . 00108> orbis, egy Mies: 052436423E+000(02.31962eV) occ=1.0>0 5052432970E+>00(02.31183eV) occ=1.0>: 020859653E+000(08.73183eV) occ=1.0>: -.5250072970E+>00(06.89525eV) occ=1.0>0 illouin zone samnt op: 3 53 wet to 0.000160>0 k = 0.0000 2.5204 2.5002 > . = 0.-00154 00002662.500217> orbis, egy Mies: 389495537E+000(0.009626eV) occ=1.0>0 381479137E+000(0.038126eV) occ=1.0>0 380910511E+000(0.036285eV) occ=1.0>0 -.0039573170E+>00(06.11983eV) occ=1.0>0 illouin zone samnt op: 3 54 wet to 0.000160>0 k = 0.-002 2.5204 2.5002 > . = 0.-06154 00002662.500326> orbis, egy Mies: 007448453E+000(01 18983eV) occ=1.0>0 028088729E+000(08.9.798eV) occ=1.0>0 00176749044E+>00(01 8.510eV) occ=1.0>0 -/-045978970E+>00(01-97283eV) occ=1.0>0 illouin zone samnt op: 3 45 wet to 0.000160>0 k = 0.0004 0.-002 -.5002 > . = 0.0008= -0000266 0-00434> orbis, egy Mies: 008250853E+000(01 94209eV) occ=1.0>0 065641911E+000(01 22209eV) occ=1.0>0 502584727E1010(01/16798eV) occ=1.0>0 -551885447E-010(0.-10283eV) occ=1.0>0 illouin zone samnt op: 3 56 wet to 0.000160>0 k = 0.0004 2.5004 2.5002 > . = 0.0006140.5000 2. 00108> orbis, egy Mies: 007037829E+000(01 17183eV) occ=1.0>: 024.05537E+000(08.9.926eV) occ=1.0>0 177076537E+000(01 82744eV) occ=1.0>0 -/-046096470E+>00(01-97626eV) occ=1.0> illouin zone samnt op: 3 57 wet to 0.000160>0 k = 0.0002 2.5004 2.5002 > . = 0.0003070.0000 2.500217> orbis, egy Mies: 389490911E+000(0.009626eV) occ=1.0>0 381482437E+000(0.038126eV) occ=1.0>0 380912644E+>00(0.036285eV) occ=1.0>0 -.0039573970E+>00(06.11983eV) occ=1.0>0 illouin zone samnt op: 3 58 wet to 0.000160>0 k = 0.0000 2.5004 2.5002 > . = 0.0000 2.5004 2.500326> orbis, egy Mies: 052033870E+>00(02.30126eV) occ=1.0>0 052030870E+>00(02.30510eV) occ=1.0>0 321626153E+000(08 75512eV) occ=1.0>: -.5250253211E+>00(06.89183eV) occ=1.0>0 illouin zone samnt op: 3 49 wet to 0.000160>0 k = 0.0002 2.5002 -.5002 > . = 0.0003070.0000 0-00434> orbis, egy Mies: 007335233E+000(01 6.798eV) occ=1.0>0 0024.847211E+000(01 58798eV) occ=1.0>0 00244641370E+>00(06.65897eV) occ=1.0>0 -/-085671570E+>00(05505283eV) occ=1.0>0 illouin zone samnt op: 4 60 wet to 0.000160>0 k = 0.0004 2.5002 -.5002 > . = 0.0006140.5000 2.-00543> orbis, egy Mies: 007994729E+000(01 74512eV) occ=1.0>: 065801511E+000(01 23983eV) occ=1.0>0 501231904E-010(01/16744eV) occ=1.0>0 -/-549225447E-010(0.-49525eV) occ=1.0>0 illouin zone samnt op: 4 61 wet to 0.000160>0 k = 0.0004 0.-204 2.5002 > . = 0.0008= -00002662.500217> orbis, egy Mies: 063.07811E+000(01 17209eV) occ=1.0>0 192193211E+>00(05523009eV) occ=1.0>0 124.68644E+>00(03548926eV) occ=1.0>0 -346829229E-010(0 594425eV) occ=1.0>0 illouin zone samnt op: 4 62 wet to 0.000160>0 k = 0.0002 0.-204 2.5002 > . = 0.000154-00002662.500326> orbis, egy Mies: 007452644E+>00(01 18983eV) occ=1.0>0 028084829E+000(08.9.798eV) occ=1.0>0 00176749644E+>00(01 8.510eV) occ=1.0>0 -/-045979853E+000(01-97283eV) occ=1.0>0 illouin zone samnt op: 4 53 wet to 0.000160>0 k = 0.0000 2.5204 -.5002 > . = 0.-00154 0000266 0-00434> orbis, egy Mies: 007331633E+000(01 6.798eV) occ=1.0>0 0024.852011E+000(01 58798eV) occ=1.0>0 00244643170E+>00(06.65897eV) occ=1.0>0 -/-085672644E+>00(05505283eV) occ=1.0>0 illouin zone samnt op: 4 54 wet to 0.000160>0 k = 2.5204 2.5002 -.5002 > . = 0.000154 00002662.-00543> orbis, egy Mies: 007446644E+>00(01 18512eV) occ=1.0>: 028090529E+000(08.9.798eV) occ=1.0>0 00176748644E+>00(01 8.510eV) occ=1.0>0 -/-045977353E+000(01-97283eV) occ=1.0>0 illouin zone samnt op: 4 45 wet to 0.000160>0 k = 0.0004 2.5002 -.5002 > . = 0.006154 0000266-.-65277> orbis, egy Mies: 063.11611E+000(01 17209eV) occ=1.0>0 192187811E+>00(05523009eV) occ=1.0>0 124.66439E+>00(03547209eV) occ=1.0>0 -346786529E-010(0 594425eV) occ=1.0>0 illouin zone samnt op: 4 56 wet to 0.000160>0 k = 0.0004 -.5004 2.5002 > . = 0.000921 0-005322.500326> orbis, egy Mies: 063.22611E+000(01 17209eV) occ=1.0>0 192113470E+>00(05522798eV) occ=1.0>0 00128369537E+000(03549309eV) occ=1.0>0 -311905129E-010(0 595798eV) occ=1.0>0 illouin zone samnt op: 4 57 wet to 0.000160>0 k = 0.-002 2.5004 -.5002 > . = 0.-006140.0005322.-00434> orbis, egy Mies: 008255537E+000(01 94209eV) occ=1.0>0 06563.111E+000(01 22798eV) occ=1.0>0 00502570627E1010(01/16798eV) occ=1.0>0 -551888247E-010(0.-10283eV) occ=1.0>0 illouin zone samnt op: 4 58 wet to 0.000160>0 k = 0.0000 2.5004 -.5002 > . = 0.-003070.0005322.-00543> orbis, egy Mies: 007991629E+000(01 74512eV) occ=1.0>: 065806211E+000(01 23983eV) occ=1.0>0 501247404E-010(01/16744eV) occ=1.0>0 -/-549243729E-010(0.-49525eV) occ=1.0>0 illouin zone samnt op: 4 49 wet to 0.000160>0 k = 0.0002 2.5004 -.5002 > . = 0.0000 2.500266-.-65277> orbis, egy Mies: 063.10511E+000(01 17209eV) occ=1.0>0 192190111E+>00(05523009eV) occ=1.0>0 124.68844E+>00(03548926eV) occ=1.0>0 -346797347E-010(0 594425eV) occ=1.0>0 illouin zone samnt op: 5 60 wet to 0.000160>0 k = 0.0004 2.5004 -.5002 > . = 0.0003070.0005322.-00760> orbis, egy Mies: 000562711E+000(01 87209eV) occ=1.0>0 174355044E+>00(01 7.744eV) occ=1.0>0 558683629E-010(01/52220eV) occ=1.0>0 037138829E-010( /09.897eV) occ=1.0>0 illouin zone samnt op: 5 51 wet to 0.000160>0 k = 0.0004 2.5004 2.5002 > . = 0.0003070.0005312.-43509> orbis, egy Mies: 000370511E+000(01 62209eV) occ=1.0>0 079644111E+000(01 6.510eV) occ=1.0>0 155135944E+>00(01 22183eV) occ=1.0>: -.5804265929E-010(02-08983eV) occ=1.0>0 illouin zone samnt op: 5 52 wet to 0.000160>0 k = 0.0002 2.5004 2.5002 > . = 0.0000 2.500266-.-00326> orbis, egy Mies: 007033537E+000(01 17183eV) occ=1.0>: 024.11829E+000(08.9.926eV) occ=1.0>0 177073870E+>00(01 82744eV) occ=1.0>0 -/-046094470E+>00(01-97525eV) occ=1.0>0 illouin zone samnt op: 5 53 wet to 0.000160>0 k = 0.0000 2.5004 2.5002 > . = 0.-003070.0005322.-00217> orbis, egy Mies: 403386453E+000(01107716eV) occ=1.0>0 003248011E+>00(01107983eV) occ=1.0>0 794000124E-010(02-06183eV) occ=1.0>: -.5134449970E+>00(01-65983eV) occ=1.0>0 illouin zone samnt op: 5 54 wet to 0.000160>0 k = 0.-002 2.5004 2.5002 > . = 0.-006140.0005322.-00109> orbis, egy Mies: 007989729E+000(01 74183eV) occ=1.0>: 065808011E+000(01 23983eV) occ=1.0>0 501253904E-010(01/16744eV) occ=1.0>0 -/-549247404E-010(0.-49525eV) occ=1.0>0 illouin zone samnt op: 5 45 wet to 0.000160>0 k = 0.0004 0.-004 2.5002 > . = 0.000921 0-005322.500760> orbis, egy Mies: 008903011E+000(01 86512eV) occ=1.0>: 174639044E+>00(01 75512eV) occ=1.0>: 554853829E-010(01/5.510eV) occ=1.0>0 3436847E7E-010(1/093525eV) occ=1.0>0 illouin zone samnt op: 5 56 wet to 0.000160>0 k = 0.0004 2.5002 2.5002 > . = 0.006154 0000266-.-00326> orbis, egy Mies: 007033437E+000(01 17183eV) occ=1.0>: 024.11829E+000(08.9.926eV) occ=1.0>0 177073970E+>00(01 82744eV) occ=1.0>0 -/-046094070E+>00(01-97525eV) occ=1.0>0 illouin zone samnt op: 5 57 wet to 0.000160>0 k = 0.0002 2.5002 2.5002 > . = 0.000153 00002662.-00217> orbis, egy Mies: 389497811E+>00(0.009626eV) occ=1.0>0 381477811E+>00(0.038126eV) occ=1.0>0 380909511E+000(0.036285eV) occ=1.0>0 -.0039572711E+000(06.11983eV) occ=1.0>0 illouin zone samnt op: 5 58 wet to 0.000160>0 k = 0.0000 2.5002 2.5002 > . = 0.-00154 00002662.-00109> orbis, egy Mies: 052036537E+000(02.30126eV) occ=1.0>0 052027211E+000(02.30510eV) occ=1.0>0 321625153E+000(08 75512eV) occ=1.0>: -.5250253411E+000(06.89183eV) occ=1.0>0 illouin zone samnt op: 5 49 wet to 0.000160>0 k = 0.0002 -.5002 2.5002 > . = 0.006154-00002662.500760> orbis, egy Mies: 007330111E+>00(01 6.798eV) occ=1.0>0 0024.853253E+>00(07.58798eV) occ=1.0>0 00244643829E+000(06.65897eV) occ=1.0>0 -/-085673970E+>00(05505283eV) occ=1.0>0 illouin zone samnt op: 6 60 wet to 0.000160>0 k = 0.0004 -.5002 2.5002 > . = 0.0008= -0000266 0-00109> orbis, egy Mies: 007989529E+000(01 74183eV) occ=1.0>: 065807311E+000(01 23983eV) occ=1.0>0 501254804E-010(01/16744eV) occ=1.0>0 -/-549239727E1010(0.-49525eV) occ=1.0>0 illouin zone samnt op: 6 61 wet to 0.000160>0 k = 0.0004 2.5000 2.5002 > . = 0.0006140.5000 2.-00217> orbis, egy Mies: 403389137E+000(0.007716eV) occ=1.0>0 003243811E+>00(01107983eV) occ=1.0>0 794005319E-010(02-06183eV) occ=1.0>: -.5134448470E+>00(01-65983eV) occ=1.0>0 illouin zone samnt op: 6 62 wet to 0.000160>0 k = 0.0002 2.5000 2.5002 > . = 0.0003070.0000 2.-00109> orbis, egy Mies: 052034870E+>00(02.30126eV) occ=1.0>0 052030011E+000(02.30510eV) occ=1.0>0 321626053E+000(08 75512eV) occ=1.0>: -.5250253311E+000(06.89183eV) occ=1.0>0 illouin zone samnt op: 6 53 wet to 0.008060>0 k = 0.0000 2.5004 2.5002 > . = 0.0000 2.5004 2.5002 9> orbis, egy Mies: 501382711E+000(11-64983eV) occ=1.0>0 501379439E+>00(11-64983eV) occ=1.0>0 501360711E+000(11-64983eV) occ=1.0>0 -.5294581439E+>00(-8.00083eV) occ=1.0>0 T al BAND D egy Minnn:1/-001140220539E2) === S lo0Contatamteon ===0 = .500222222222222239E+0 .500222222222222239E+0 Writing Crysal lographic Informteon File:./perm5/diamondfcc555.opt.cif>0 - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm5/diamondfcc.movecs) == Timing ==0 cputut llo0seconds>0 prologure i :1/017706537E 61 malo0loop i :1/011296537E 61 epilogure i :1/035936644E+ al i :1/032616737E 61 cputut /w pt :1/043448104010(00000((0000026 evallation s,(0000011 linesearches) ) Tut lwp nt doing al iiiiw pt61 FFTs :1/070744604010( 00363121E 62 dot products :1/018863970E+>1/072550124E 62 geodesic :1/018051629E+00.009429024E 62 ffm_dgemm :1/022222239E+:1/022222239E+62 fmf_dgemm :1/022222239E+:1/022222239E+62 m_diagn l ize :1/022222239E+:1/022222239E+62 - m_tredq :1/022222239E+:1/022222239E+62 - m_getdiags :1/022222239E+:1/022222239E+62 - m_tqliq :1/022222239E+:1/022222239E+62 - m_ wesrt :1/022222239E+:1/022222239E+62 exchange correation :1/088810204010( 34157804E 62 lolo lpseudopot ntials :1/01349452-03 51901727E 45 non-lolo lpseudopot ntials :1/069057004E-0 06560404E 62 hartrepot ntials :1/022060904E :1/08484952-0 54 )] - nt eracton :1/028359904E :1/0001076040 53 structure factors :1/038173204E :1/0046820040 53 phase factors :1/022222239E+:1/022222239E+62 masking and packing :1/070243604010( 00170627E 62 queurefft :1/056588629E+00.000261004E-62 queurefft (seser ) :1/032729529E+01/002587304E-62 queurefft (message passing) :1/021177911E+01/081453417E 62 HFXepot ntial :1/022222239E+:1/022222239E+62 qmmm LJ :1/022222239E+:1/022222239E+62 qmmm residual Q :1/022222239E+:1/022222239E+62>0 JJOB COMPLETD Sat Sep 11 16:135:0152n0 <<< Line search:2>0 w pt= 50 grad=-2.0D7E hess=01/2D7E4 D egy = 0(1-01 114022 mode=bracket new w pt= E80(1pppppppppppppppppredicted D egy = 0(1-01 114044 > 0 S pt 45 0 3> Geometry "geometry" -> "geometry"> 0 Output coordamteesllo0angstroms (slo e by(01/889725989 convert a.u.) 3> Noer Tag C hge X Y Z > 1 C 602222 .500222222 .500222222 .500222222> 2 C 602222 .572310059 1/25244639 .551130016 3> Lattice Ptpmeters 3> 3> lattice vectors lo0angstroms (slo e by(01/889725989 convert a.u.) 3> a1 = 02-068 1/253 .5001 09 a2 = 0.0001= 02-504 .5001 09 a3 = 0.0023 1/253 2.043 09 a= 02-504 b= 02-504 c= 02-5049 alpha= 5 .938 beta= 5 .937 gamma= 5 .9389 omega= 01 1 3> reciprolo llattice vectors lo0a.u. 3> b1 = 01.535322.-008 .5002 09 b2 = 0.-001= 010329= 0.-001=09 b3 = 0.-543= 0.-543= 1 6.7=09 9 Atomic Mass3> 3> C 02.222222> 3> **********************************************************> * *> * NWPW BAND Cnculation *> * *> * [(= dled Grassman//Stiefel manifold implem nttion )] *> * *> * [ NorthWest C emistry implem nttion ] *> * *> * verson #1 14 2.1/31/03 *> * *> * Alpseudopot ntial plane-5 e band structure program *> * with illouin zone ssampling for optimizing crysal s,(*> * slabs,(and polymers.nnDevelopd Gby(Eric J. Bylaska *> * , Edoardo Apra,(and Patrick Nicholser *> * *> **********************************************************> JJOB N RTED Sat Sep 11 16:135:0152n0 <<< ================ loput data ========================0 illoioun Zne sVectors do not match! 3> pseudopot ntial is not correctly formteted: C.cpp 3> pseudopot ntial is not correctly formteted ba Gbilloioun one : C.cpp 3> GD egteed formteted_filename: ./perm5/C.cpp (Error reading psi - ba Gunitcell - Ignored if threfolouwing ptpmeters is set - set nwpw:psi_nolattice .true. (Error reading psi - ba Gunitcell - Ignored if threfolouwing ptpmeters is set - set nwpw:psi_nolattice .true. (Error reading psi - ba Gunitcell - Ignored if threfolouwing ptpmeters is set - set nwpw:psi_nolattice .true. loput psi filename:./perm5/diamondfcc.movecs)3> Fixed in posiion sop: 10(00 62 numbrs ofsprolessors used: 49 prolessor grid :: 10x: 10x: 49 ptpmllel mapping : hilbrst opion so9 boundary condiion s periodic (verson 3) electrn : lo00000000= restricted exchange-correation = PBE96 (White(and Bird) ptpmetersiztion elem nts lovolved in threcluw pro9 1: C correc hge:14. lmax=2> comm nt n : Ptpmetersized (J.Phys.C em., vol 100, ptge 6966) Hamma psp> pseudpot ntial type :1/> highest anglatr compne nt :12> lolo lpot ntial used :12> numbrs ofsnon-lolo lprojecion sop: 4> cutoff .5804 2.5854 2.5854 al c hge:1 .5002 atomic compnsiion o9 C :2 numbrs ofselectrn : : lo0up= 0(14. 4 : lo0down= 0(14. 4 (fourirs space) numbrs ofs orbissop:: lo0up= 0(10(14 : lo0down= 0(10(14 (fourirs space) supercello9 lattice: a1 = 04. 926622/1671 .5002=09 a2 = 0.0003= 04.70531 .-002=09 a3 = 01.3676622/1671 3.861=09 reciprolo : b1 = 01.535322.-001= 0.-543=09 b2 = 0.-768 1/329= 0.-543=09 b3 = 0.0000 0.-001= 0106.7=099 lattice: a== 04.70531 b= 4.70531 c= 4.7059 alpha= 5 .938 beta= 5 .937 gamma= 5 .9389 volume : 74.89 ewald summaion o cut radius= 0(13. 4 and 89 madelung=01/79174674 > billouin zone o9 numbrs ofsone samnt sop: 6 53 wet to 0.000 ks = 0.0004 2.5004 2.5004 >, k = 0.0003070.000531 .-002173 wet to 0.000 ks = 0.0002 2.5004 2.5400 >, k = 0.0000 2.500531 .-005173 wet to 0.000 ks = 0.0002 2.5004 2.5400 >, k = -.0003070.000531 .-004343 wet to 0.000 ks = 0.-002 2.5004 2.5400 >, k = -.0006140.000531 .-005433 wet to 0.000 ks = 0.-004 2.5004 2.5004 >, k = -.0009210.000531 .-006513 wet to 0.000 ks = 0.0004 2.5204 2.5400 >, k = 0.00046 2.5002652.5005173 wet to 0.000 ks = 0.0002 2.5002 2.5004 >, k = 0.000153 00002652.5004343 wet to 0.000 ks = 0.0002 2.5002 2.5004 >, k = 0.-00154 0000531 .-005433 wet to 0.000 ks = 0.-002 2.5002 2.5004 >, k = 0.-06154 00002662.5006513 wet to 0.000 ks = -.0004 2.5204 2.5400 >, k = -.-008= 000002662.5007603 wet to 0.000 ks = 0.0004 2.5002 2.5004 >, k = 0.0006140.5000 2. 004343 wet to 0.000 ks = 0.0002 2.5000 2.5400 >, k = 0.0003070.0000 2.5005433 wet to 0.000 ks = 0.0000 2.5000 2.5400 >, k = 0.0000 2.5000 2.5006513 wet to 0.000 ks = -.0002 2.5000 2.5400 >, k = -.0003070.0000 2.5007603 wet to 0.000 ks = 0.0004 2.5002 -.5004 >, k = 0.0006140.5000 -.5868603 wet to 0.000 ks = 0.0004 -.5002 2.5004 >, k = 0.076766-00002662.5005433 wet to 0.000 ks = 0.0002 -.5002 2.5400 >, k = 0.00046 -00002662.5006513 wet to 0.000 ks = 0.5000 -.5002 2.5004 >, k = 0.000153-00002662.5007603 wet to 0.000 ks = 0.0002 2.5002 -.5400 >, k = 0.000153 00006 -.5868603 wet to 0.000 ks = 0.0004 2.5002 -.5400 >, k = 0.00046 2.500266-.-009773 wet to 0.000 ks = 0.0004 -.5004 2.5400 >, k = 0.000921 0-005322.5006513 wet to 0.000 ks = 0.0002 -.5004 2.5400 >, k = 0.0006140.-005322.5007603 wet to 0.000 ks = 0.0000 2.5402 -.5400 >, k = 0.-003070.0005322.-868603 wet to 0.000 ks = 0.0204 2.5004 -.5400 >, k = 0.0000 2.500266-.-009773 wet to 0.000 ks = 0.0004 2.5004 -.5400 >, k = 0.0003070.00053121.085173 wet to 0.000 ks = 0.0004 2.5004 2.5002 >, k = 0.0003070.0005312.-001093 wet to 0.000 ks = 0.0204 2.5004 2.5002 >, k = 0.0000 2.500531 .-007603 wet to 0.000 ks = 0.0000 2.5402 2.5002 >, k = -.0003070.000531 .-001083 wet to 0.000 ks = 0.-002 2.5004 2.5002 >, k = -.0006140.000531 .-002173 wet to 0.000 ks = 0.-004 2.5004 2.5002 >, k = -.0009210.0005322.5003263 wet to 0.000 ks = 0.0004 2.5002 2.5002 >, k = 0.00046 2.5002652.5007603 wet to 0.000 ks = 0.0002 2.5002 2.5002 >, k = 0.000153 00002652.5001083 wet to 0.000 ks = 0.0000 2.5002 2.5002 >, k = 0.-00154 0000266 .-002173 wet to 0.000 ks = 0.-002 2.5002 2.5002 >, k = 0.-06154 00002662.5003263 wet to 0.000 ks = 0.0004 -00002 -.5002 >, k = 0.076766-00002662.-004343 wet to 0.000 ks = 0.0004 2.5002 2.5002 >, k = 0.0006140.5000 2. 001083 wet to 0.000 ks = 0.0002 2.5002 2.5002 >, k = 0.0003070.0000 2.5002173 wet to 0.000 ks = 0.0000 2.5002 2.5002 >, k = 0.0000 2.5002 2.5003263 wet to 0.000 ks = 0.0002 2.5002 -.5002 >, k = 0.0003070.0000 2.-004343 wet to 0.000 ks = 0.0004 2.5002 -.5002 >, k = 0.0006140.5000 2.-005433 wet to 0.000 ks = 0.0004 -00002 2.5002 >, k = 0.076766-00002662.5002173 wet to 0.000 ks = 0.0002 -00002 2.5002 >, k = 0.00046 -00002662.5003263 wet to 0.000 ks = 0.0000 2.5002 -.5002 >, k = 0.-00153 00006 -.5004343 wet to 0.000 ks = 0.0002 2.5002 -.5002 >, k = 0.000153 00006 -.5005433 wet to 0.000 ks = 0.0004 2.5002 -.5002 >, k = 0.00046 2.500266-.-006513 wet to 0.000 ks = 0.0004 -.5004 2.5002 >, k = 0.000921 0-005322.5003263 wet to 0.000 ks = 0.-002 2.5402 -.5002 >, k = 0.-006140.0005322.-004343 wet to 0.000 ks = 0.0000 2.5402 -.5002 >, k = 0.-003070.0005322.-005433 wet to 0.000 ks = 0.0002 2.5402 -.5002 >, k = 0.0000 2.500531-.-006513 wet to 0.000 ks = 0.0004 2.5402 -.5002 >, k = 0.0003070.0005312.-007603 wet to 0.000 ks = 0.0004 2.5004 2.5002 >, k = 0.0003070.0005312.-004343 wet to 0.000 ks = 0.0002 2.5004 2.5002 >, k = 0.0000 2.500531-.-003263 wet to 0.000 ks = 0.0000 2.5004 2.5002 >, k = -.0003070.000531-.5002173 wet to 0.000 ks = 0.-002 2.5004 2.5002 >, k = 0.-006140.0005322.-001093 wet to 0.000 ks = 0.0004 0.-004 2.5002 >, k = 0.000921 0-005322.5007603 wet to 0.000 ks = 0.0004 2.5002 2.5002 >, k = 0.00046 2.500265-.-003263 wet to 0.000 ks = 0.0002 2.5002 2.5002 >, k = 0.000153 00006 -.5002173 wet to 0.000 ks = 0.0000 2.5002 2.5002 >, k = 0.-00154 00002662.-001093 wet to 0.000 ks = 0.0002 -.5002 2.5002 >, k = 0.00046 -00002662.5007603 wet to 0.000 ks = 0.0004 0.-002 2.5002 >, k = 0.076766-00002662.-001093 wet to 0.000 ks = 0.0004 0.0000 2.5002 >, k = 0.0006140.5000 2.-002173 wet to 0.000 ks = 0.0002 2.5000 2.5002 >, k = 0.0003070.0000 2.-001093 wet to 0.0E80(ks = 0.0000 2.5002 2.5002 >, k = 0.0000 2.5000 2.5000099 computtion al gridso9 density cutoff= 7.5000 ff to 16xo 16xo 16((00001875 5 e s(00001875 per task) 5 e fnc 1 cutoff= 355000 ff to 16xo 16xo 16((0000 745 5 e s(0000 745 per task) 5 e fnc 2 cutoff= 355000 ff to 16xo 16xo 16((0000 750 5 e s(0000 750 per task) 5 e fnc 3 cutoff= 355000 ff to 16xo 16xo 16((0000 749 5 e s(0000 749 per task) 5 e fnc 4 cutoff= 355000 ff to 16xo 16xo 16((0000 736 5 e s(0000 736 per task) 5 e fnc 5 cutoff= 355000 ff to 16xo 16xo 16((0000 747 5 e s(0000 747 per task) 5 e fnc 6 cutoff= 355000 ff to 16xo 16xo 16((0000 750 5 e s(0000 750 per task) 5 e fnc 7 cutoff= 355000 ff to 16xo 16xo 16((0000 734 5 e s(0000 734 per task) 5 e fnc 8 cutoff= 355000 ff to 16xo 16xo 16((0000 750 5 e s(0000 750 per task) 5 e fnc 9 cutoff= 355000 ff to 16xo 16xo 16((0000 737 5 e s(0000 737 per task) 5 e fnc 10 cutoff= 355000 ff to 16xo 16xo 16((0000 737 5 e s(0000 737 per task) 5 e fnc 11 cutoff= 355000 ff to 16xo 16xo 16((0000 749 5 e s(0000 749 per task) 5 e fnc 12 cutoff= 355000 ff to 16xo 16xo 16((0000 750 5 e s(0000 750 per task) 5 e fnc 13 cutoff= 355000 ff to 16xo 16xo 16((0000 745 5 e s(0000 745 per task) 5 e fnc 14 cutoff= 355000 ff to 16xo 16xo 16((0000 747 5 e s(0000 747 per task) 5 e fnc 15 cutoff= 355000 ff to 16xo 16xo 16((0000 736 5 e s(0000 736 per task) 5 e fnc 16 cutoff= 355000 ff to 16xo 16xo 16((0000 736 5 e s(0000 736 per task) 5 e fnc 17 cutoff= 355000 ff to 16xo 16xo 16((0000 737 5 e s(0000 737 per task) 5 e fnc 18 cutoff= 355000 ff to 16xo 16xo 16((0000 747 5 e s(0000 747 per task) 5 e fnc 19 cutoff= 355000 ff to 16xo 16xo 16((0000 747 5 e s(0000 747 per task) 5 e fnc 20 cutoff= 355000 ff to 16xo 16xo 16((0000 737 5 e s(0000 737 per task) 5 e fnc 21 cutoff= 355000 ff to 16xo 16xo 16((0000 747 5 e s(0000 747 per task) 5 e fnc 22 cutoff= 355000 ff to 16xo 16xo 16((0000 737 5 e s(0000 737 per task) 5 e fnc 23 cutoff= 355000 ff to 16xo 16xo 16((0000 736 5 e s(0000 736 per task) 5 e fnc 24 cutoff= 355000 ff to 16xo 16xo 16((0000 737 5 e s(0000 737 per task) 5 e fnc 25 cutoff= 355000 ff to 16xo 16xo 16((0000 747 5 e s(0000 747 per task) 5 e fnc 26 cutoff= 355000 ff to 16xo 16xo 16((0000 750 5 e s(0000 750 per task) 5 e fnc 27 cutoff= 355000 ff to 16xo 16xo 16((0000 734 5 e s(0000 734 per task) 5 e fnc 28 cutoff= 355000 ff to 16xo 16xo 16((0000 750 5 e s(0000 750 per task) 5 e fnc 29 cutoff= 355000 ff to 16xo 16xo 16((0000 737 5 e s(0000 737 per task) 5 e fnc 30 cutoff= 355000 ff to 16xo 16xo 16((0000 737 5 e s(0000 737 per task) 5 e fnc 31 cutoff= 355000 ff to 16xo 16xo 16((0000 734 5 e s(0000 734 per task) 5 e fnc 32 cutoff= 355000 ff to 16xo 16xo 16((0000 733 5 e s(0000 733 per task) 5 e fnc 33 cutoff= 355000 ff to 16xo 16xo 16((0000 745 5 e s(0000 745 per task) 5 e fnc 34 cutoff= 355000 ff to 16xo 16xo 16((0000 750 5 e s(0000 750 per task) 5 e fnc 35 cutoff= 355000 ff to 16xo 16xo 16((0000 747 5 e s(0000 747 per task) 5 e fnc 36 cutoff= 355000 ff to 16xo 16xo 16((0000 750 5 e s(0000 750 per task) 5 e fnc 37 cutoff= 355000 ff to 16xo 16xo 16((0000 745 5 e s(0000 745 per task) 5 e fnc 38 cutoff= 355000 ff to 16xo 16xo 16((0000 733 5 e s(0000 733 per task) 5 e fnc 39 cutoff= 355000 ff to 16xo 16xo 16((0000 734 5 e s(0000 734 per task) 5 e fnc 40 cutoff= 355000 ff to 16xo 16xo 16((0000 747 5 e s(0000 747 per task) 5 e fnc 41 cutoff= 355000 ff to 16xo 16xo 16((0000 737 5 e s(0000 737 per task) 5 e fnc 42 cutoff= 355000 ff to 16xo 16xo 16((0000 750 5 e s(0000 750 per task) 5 e fnc 43 cutoff= 355000 ff to 16xo 16xo 16((0000 734 5 e s(0000 734 per task) 5 e fnc 44 cutoff= 355000 ff to 16xo 16xo 16((0000 750 5 e s(0000 750 per task) 5 e fnc 45 cutoff= 355000 ff to 16xo 16xo 16((0000 737 5 e s(0000 737 per task) 5 e fnc 46 cutoff= 355000 ff to 16xo 16xo 16((0000 737 5 e s(0000 737 per task) 5 e fnc 47 cutoff= 355000 ff to 16xo 16xo 16((0000 747 5 e s(0000 747 per task) 5 e fnc 48 cutoff= 355000 ff to 16xo 16xo 16((0000 747 5 e s(0000 747 per task) 5 e fnc 49 cutoff= 355000 ff to 16xo 16xo 16((0000 737 5 e s(0000 737 per task) 5 e fnc 50 cutoff= 355000 ff to 16xo 16xo 16((0000 736 5 e s(0000 736 per task) 5 e fnc 51 cutoff= 355000 ff to 16xo 16xo 16((0000 749 5 e s(0000 749 per task) 5 e fnc 52 cutoff= 355000 ff to 16xo 16xo 16((0000 750 5 e s(0000 750 per task) 5 e fnc 53 cutoff= 355000 ff to 16xo 16xo 16((0000 745 5 e s(0000 745 per task) 5 e fnc 54 cutoff= 355000 ff to 16xo 16xo 16((0000 747 5 e s(0000 747 per task) 5 e fnc 55 cutoff= 355000 ff to 16xo 16xo 16((0000 736 5 e s(0000 736 per task) 5 e fnc 56 cutoff= 355000 ff to 16xo 16xo 16((0000 750 5 e s(0000 750 per task) 5 e fnc 57 cutoff= 355000 ff to 16xo 16xo 16((0000 745 5 e s(0000 745 per task) 5 e fnc 58 cutoff= 355000 ff to 16xo 16xo 16((0000 733 5 e s(0000 733 per task) 5 e fnc 59 cutoff= 355000 ff to 16xo 16xo 16((0000 734 5 e s(0000 734 per task) 5 e fnc 60 cutoff= 355000 ff to 16xo 16xo 16((0000 747 5 e s(0000 747 per task) 5 e fnc 61 cutoff= 355000 ff to 16xo 16xo 16((0000 745 5 e s(0000 745 per task) 5 e fnc 62 cutoff= 355000 ff to 16xo 16xo 16((0000 733 5 e s(0000 733 per task) 5 e fnc 63 cutoff= 355000 ff to 16xo 16xo 16((0000 725 5 e s(0000 725 per task) technilo lptpmeters o9 tut lw pt= 5.80 ficticious mass= 0400000./> tolerance=.1005-06 (D egy ) 0.1005-06 (density) maximum i eraion s = 1000 10(010 in eg 100 outeg ) ) = D egy Mcnculation = > ======== = dled Grassman/n lmbfgs i eraion ========0 JITERATION N RTED Sat Sep 11 16:135:0352n0 <<< i erer E egy MinnnnnnnDeltaEnnnnnnnDeltaRho3> > 14 21/-001140443811E2 21/-0269124E30700.00593124E6> 24 21/-001140443911E2 21/-7326304E80700.011011241/> *** tolerance ok. i eraion ertamteed.0 JITERATION ENDD Sat Sep 11 16:135:0452n0 <<< > ============= summary ofsresults =================0 numbrs ofselectrn : : lo0up= 0(14. 4000 down= 0(14. 4000 1reo lspace) al D egy Minnnn:1/-001140443911E2 ( 21/-5702437E1/on ) al orbis, egyy :1/0135153780311E-010(0 0078844E+/electrn ) hartre D egy Minnnn:0.0054.11982011E+000(00.00394524E+/electrn ) exc-corr D egy Minnnn:1/-35833409.111E1 ( 21/-8958470E+/electrn ) )] - D egy Minnnn:1/-028870014711E2 ( 21/-6443607E1/on ) K.S. kinetic D egy M :1/0823063426644E-010(0 2057737E /electrn ) K.S. V_l D egy Minnnn:1/-055418705311E2 ( 21/-3885537E /electrn ) K.S. V_nl D egy Minnnn:1/-001419806053E+000(0-.52505529E-/electrn ) K.S. V_H ha D egy Mi :1/0191560396439E-010(0 4789137E+/electrn ) K.S. V_xc D egy Minnnn:1/-467198524111E1 ( 21/-1168011E-/electrn ) K.S. V_so D egy Minnnn:0.0000000000011E+000(00.00000011E+/electrn ) Viser Coeffici nt nn:1/-223550847011E->0 illouin zone samnt op: 51 wet to 0.000160>0 k = 0.0004 2.5004 2.5400 > . = 0.0003070.000531 .-00217> orbis, egy Mies: 402954137E+000(0.006285eV) occ=1.0>0 402947737E+000(0.006285eV) occ=1.0>0 783559619E-010(02-03512eV) occ=1.0>: -.5135402270E+>00(01-68626eV) occ=1.0> illouin zone samnt op: 52 wet to 0.000160>0 k = 0.0002 2.5004 2.5400 > . = 0.0000 2.500531 .500517> orbis, egy Mies: 006877911E+000(01 16716eV) occ=1.0>0 327102311E+000(08.90126eV) occ=1.0>0 175919337E+000(01 78897eV) occ=1.0>0 -/-046815753E+000(01-39525eV) occ=1.0>0 illouin zone samnt op: 53 wet to 0.000160>0 k = 0.0000 2.5004 2.5400 > . = -.0003070.000531 .-00434> orbis, egy Mies: 079579853E+000(01 60798eV) occ=1.0>0 0024.893911E+000(01 58983eV) occ=1.0>0 154275944E+>00(01 19883eV) occ=1.0>: -.5809821729E-010(02000425eV) occ=1.0>0 illouin zone samnt op: 54 wet to 0.000160>0 k = 0.-002 2.5004 2.5400 > . = -.0006140.000531 .-00543> orbis, egy Mies: 008758211E+000(01 85798eV) occ=1.0>0 170787211E+000(01 72209eV) occ=1.0>0 551377919E-010(01/50510eV) occ=1.0>0 329632124E-010(0/-89897eV) occ=1.0>0 illouin zone samnt op: 45 wet to 0.000160>0 k = 0.-004 2.5004 2.5004 > . = 0.-929210.000531 .-00651> orbis, egy Mies: 007629629E+000(01 73512eV) occ=1.0>: 065050411E+000(01 22183eV) occ=1.0>: 2.5096354134E-010(01/15183eV) occ=1.0>: -.5564650857E-010(0.-13897eV) occ=1.0>0 illouin zone samnt op: 56 wet to 0.000160>0 k = 0.0004 2.5002 2.5400 > . = 0.00046 2.5002652.500517> orbis, egy Mies: 006882270E+>00(01 16716eV) occ=1.0>0 327098911E+000(08.90126eV) occ=1.0>0 175919337E+000(01 78897eV) occ=1.0>0 -/-046816953E+000(01-39525eV) occ=1.0>0 illouin zone samnt op: 57 wet to 0.000160>0 k = 0.0002 2.5002 2.5400 > . = 0.000153 00002652.500434> orbis, egy Mies: 006448537E+000(01 60744eV) occ=1.0>0 277747511E+000(01 55798eV) occ=1.0>0 243911170E+>00(06.63897eV) occ=1.0>0 -/-086332711E+000(05507025eV) occ=1.0>0 illouin zone samnt op: 58 wet to 0.000160>0 k = 0.0000 2.5002 2.5004 > . = 0.-00154 0000531 .-00543> orbis, egy Mies: 006190111E+>00(01 14798eV) occ=1.0>0 326886653E+000(08.89525eV) occ=1.0>0 176490337E+000(01 80397eV) occ=1.0>0 -/-046573553E+000(01-38798eV) occ=1.0>0 illouin zone samnt op: 49 wet to 0.000160>0 k = 0.-002 2.5002 2.5004 > . = 0.-06154 00002662.500651> orbis, egy Mies: 263082111E+000(01 15983eV) occ=1.0>0 191542011E+000(05-00512eV) occ=1.0>: 127045153E+000(03.45897eV) occ=1.0>0 -/-353300727E1010(0.006183eV) occ=1.0>0 illouin zone samnt op: 1 60 wet to 0.000160>0 k = -.0004 2.5204 2.5400 > . = 0.-008= 000002662.500760> orbis, egy Mies: 263089711E+000(01 15983eV) occ=1.0>0 191475811E+>00(0552.510eV) occ=1.0>0 127521644E+>00(03547025eV) occ=1.0>0 -/-358162129E-010(0 597525eV) occ=1.0>0 illouin zone samnt op: 1 61 wet to 0.000160>0 k = 0.0004 2.5000 2.5400 > . = 0.0006140.5000 2. 00434> orbis, egy Mies: 079585353E+000(01 60798eV) occ=1.0>0 0024.895811E+000(01 58983eV) occ=1.0>0 154270944E+>00(01 19883eV) occ=1.0>: -.5809850529E-010(02000425eV) occ=1.0>0 illouin zone samnt op: 1 62 wet to 0.000160>0 k = 0.0002 2.5000 2.5400 > . = 0.0003070.0000 2.500543> orbis, egy Mies: 006192411E+>00(01 14798eV) occ=1.0>0 326881953E+000(08.89525eV) occ=1.0>0 176492837E+000(01 80397eV) occ=1.0>0 -/-046575253E+000(01-38983eV) occ=1.0>0 illouin zone samnt op: 1 53 wet to 0.000160>0 k = 0.0000 2.5000 2.5400 > . = 0.0000 2.5000 2.500651> orbis, egy Mies: 402417011E+>00(01105510eV) occ=1.0>0 402275453E+000(01104716eV) occ=1.0>0 788.11619E-010(02-0.744eV) occ=1.0>0 -/0134961353E+000(01-67983eV) occ=1.0>0 illouin zone samnt op: 1 54 wet to 0.000160>0 k = 0.-002 2.5000 2.5400 > . = -.0003070.0000 2.500760> orbis, egy Mies: 007093537E+000(01 7.897eV) occ=1.0>0 00264943170E+>00(0752.510eV) occ=1.0>0 495740529E-010(01/14209eV) occ=1.0>0 -.5555966404E-010(0.-51383eV) occ=1.0>0 illouin zone samnt op: 1 45 wet to 0.000160>0 k = 0.0004 2.5000 -.5400 > . = 0.0006140.5000 2.-86860> orbis, egy Mies: 008137511E+000(01 84183eV) occ=1.0>: 174059137E+000( 4.70626eV) occ=1.0>0 547708929E-010(01/49020eV) occ=1.0>0 035810029E-010( /09.425eV) occ=1.0>0 illouin zone samnt op: 1 56 wet to 0.000160>0 k = 0.0004 -.5002 2.5400 > . = 0.076766-00002662.500543> orbis, egy Mies: 008763711E+000(01 85798eV) occ=1.0>0 170787837E+000(01 72209eV) occ=1.0>0 551348919E-010(01/50510eV) occ=1.0>0 329592834E-010(0/-89897eV) occ=1.0>0 illouin zone samnt op: 1 57 wet to 0.000160>0 k = 0.0002 -.5002 2.5400 > . = 0.00046 -00002662.500651> orbis, egy Mies: 263079611E+000(01 15983eV) occ=1.0>0 191545537E+000(05-00512eV) occ=1.0>: 127047453E+000(03.45897eV) occ=1.0>0 -/-353337627E1010(0.006183eV) occ=1.0>0 illouin zone samnt op: 1 58 wet to 0.000160>0 k = 0.0000 -.5002 2.5400 > . = 0.000153-00002662.500760> orbis, egy Mies: 007090437E+000(01 7.897eV) occ=1.0>0 00264946870E+>00(0752.510eV) occ=1.0>0 495758129E-010(01/14209eV) occ=1.0>0 -.5555980124E-010(0.-51383eV) occ=1.0>0 illouin zone samnt op: 1 49 wet to 0.000160>0 k = 0.0002 2.5200 -.5400 > . = 0.000153 00006 -.586860> orbis, egy Mies: 007308937E+000(01 72983eV) occ=1.0>0 264823411E+000(01 20626eV) occ=1.0>0 497055734E-010(01/15397eV) occ=1.0>0 -/-557425857E-010(0.-1.926eV) occ=1.0>0 illouin zone samnt op: 2 60 wet to 0.000160>0 k = 0.0004 2.5200 -.5400 > . = 0.00046 2.500266-.-00977> orbis, egy Mies: 263088911E+000(01 15983eV) occ=1.0>0 191477411E+>00(0552.510eV) occ=1.0>0 127522644E+>00(03547025eV) occ=1.0>0 -/-358162529E-010(0 597525eV) occ=1.0>0 illouin zone samnt op: 2 61 wet to 0.000160>0 k = 0.0004 0.-004 2.5004 > . = 0.000921 0-005322.500651> orbis, egy Mies: 007634111E+>00(01 73512eV) occ=1.0>: 065046053E+000(01 22510eV) occ=1.0>0 496343334E-010(01/15183eV) occ=1.0>: -.5564649757E-010(0.-13897eV) occ=1.0>0 illouin zone samnt op: 2 62 wet to 0.000160>0 k = 0.0002 0.-004 2.5004 > . = 0.0006140.-005322.500760> orbis, egy Mies: 263092211E+000(01 15983eV) occ=1.0>0 191471953E+000(0552.510eV) occ=1.0>0 127521844E+>00(03547025eV) occ=1.0>0 -/-358150429E-010(0 597525eV) occ=1.0>0 illouin zone samnt op: 2 53 wet to 0.000160>0 k = 0.0000 2.5004 -.5400 > . = 0.-003070.0005322.-86860> orbis, egy Mies: 008135211E+000(01 84183eV) occ=1.0>: 174057237E+000( 4.70626eV) occ=1.0>0 547756329E-010(01/49126eV) occ=1.0>0 335817829E-010( /09.425eV) occ=1.0>0 illouin zone samnt op: 2 54 wet to 0.000160>0 k = 2.5204 2.5400 -.5400 > . = 0.0000 2.500266-.-00977> orbis, egy Mies: 263090411E+000(01 15983eV) occ=1.0>0 191476053E+000(0552.510eV) occ=1.0>0 127523253E+>00(03547025eV) occ=1.0>0 -/-358143029E-010(0 597525eV) occ=1.0>0 illouin zone samnt op: 2 45 wet to 0.000160>0 k = 0.0004 2.5400 -.5400 > . = 0.0003070.00053121.08517> orbis, egy Mies: 007626629E+000(01 73512eV) occ=1.0>: 065053553E+000(01 22183eV) occ=1.0>: 2.5096363714E-010(01/15183eV) occ=1.0>: -.5564654657E-010(0.-13897eV) occ=1.0>0 illouin zone samnt op: 2 56 wet to 0.000160>0 k = 0.0004 2.5004 2.5200 > . = 0.0003070.0005312.-00109> orbis, egy Mies: 006875270E+>00(01 16716eV) occ=1.0>0 327105153E+000(08 90126eV) occ=1.0>0 175918737E+000( 4.78897eV) occ=1.0>0 -/-046814753E+000(01-39525eV) occ=1.0>0 illouin zone samnt op: 2 57 wet to 0.000160>0 k = 0.0002 2.5004 2.5200 > . = 0.0000 2.500531 .-00760> orbis, egy Mies: 006455111E+>00(01 60525eV) occ=1.0>0 277741053E+000(01 55798eV) occ=1.0>0 243909044E+>00(06.63897eV) occ=1.0>0 -/-086332111E+>00(05507025eV) occ=1.0>0 illouin zone samnt op: 2 58 wet to 0.000160>0 k = 0.0000 2.5004 2.5200 > . = -.0003070.000531 .-00108> orbis, egy Mies: 006191053E+000(01 14798eV) occ=1.0>0 326886653E+000(08.89525eV) occ=1.0>0 176490044E+>00(01 80397eV) occ=1.0>0 -/-046574653E+000(01-38983eV) occ=1.0>0 illouin zone samnt op: 2 49 wet to 0.000160>0 k = 0.-002 2.5004 2.5200 > . = -.0006140.000531 .-00217> orbis, egy Mies: 263080211E+000(01 15983eV) occ=1.0>0 191545753E+000(0552.512eV) occ=1.0>: 127049711E+000(03.45897eV) occ=1.0>0 -/-3533247E7E-010(0.006183eV) occ=1.0>0 illouin zone samnt op: 3 60 wet to 0.000160>0 k = -.0004 2.5004 2.5200 > . = -.0009210.0005322.500326> orbis, egy Mies: 263092211E+000(01 15983eV) occ=1.0>0 191473211E+>00(0552.510eV) occ=1.0>0 127522844E+>00(03547025eV) occ=1.0>0 -/-358128329E-010(0 597525eV) occ=1.0>0 illouin zone samnt op: 3 61 wet to 0.000160>0 k = 0.0004 2.5204 2.5200 > . = 0.00046 2.5002652.500760> orbis, egy Mies: 006451211E+>00(01 60744eV) occ=1.0>0 277745053E+000(01 55798eV) occ=1.0>0 243910170E+>00(06.63897eV) occ=1.0>0 -/-086332311E+>00(05507025eV) occ=1.0>0 illouin zone samnt op: 3 62 wet to 0.000160>0 k = 0.0002 2.5204 2.5200 > . = 0.000153 00002652.500108> orbis, egy Mies: 051372644E+>00(12028383eV) occ=1.0>: 2.5051367544E+>00(12028512eV) occ=1.0>: 319979853E+000(08.70897eV) occ=1.0>0 -/-213810553E+000(06 90425eV) occ=1.0>0 illouin zone samnt op: 3 53 wet to 0.000160>0 k = 0.0000 2.5204 2.5200 > . = 0.-00154 0000266 .-00217> orbis, egy Mies: 388279853E+000(0.006626eV) occ=1.0>0 380501644E+>00(0.035744eV) occ=1.0>0 379389944E+>00(0.034025eV) occ=1.0>0 -/-239735053E+000(06.12209eV) occ=1.0>0 illouin zone samnt op: 3 54 wet to 0.000160>0 k = 0.-002 2.5204 2.5200 > . = 0.-06154 00002662.500326> orbis, egy Mies: 006580529E+000(01 15983eV) occ=1.0>0 327150153E+000(08 90512eV) occ=1.0>: 175993911E+000(04.78209eV) occ=1.0>0 -.5046463553E+000(01-38626eV) occ=1.0> illouin zone samnt op: 3 45 wet to 0.000160>0 k = 0.0004 0.-002 -.5200 > . = 0.076766-00002662.-00434> orbis, egy Mies: 007312111E+>00(01 72983eV) occ=1.0>0 264820611E+000(01 20626eV) occ=1.0>0 497045754E-010(01/15397eV) occ=1.0>0 -/-557425957E-010(0.-1.926eV) occ=1.0>0 illouin zone samnt op: 3 56 wet to 0.000160>0 k = 0.0004 2.5004 2.5200 > . = 0.0006140.5000 2. 00108> orbis, egy Mies: 006192653E+000(01 14798eV) occ=1.0>0 326881953E+000(08.89525eV) occ=1.0>0 176492837E+000(01 80397eV) occ=1.0>0 -/-046575553E+000(01-38983eV) occ=1.0>0 illouin zone samnt op: 3 57 wet to 0.000160>0 k = 0.0002 2.5004 2.5200 > . = 0.0003070.0000 2.500217> orbis, egy Mies: 388275270E+>00(0.006626eV) occ=1.0>0 380505553E+000(0.035744eV) occ=1.0>0 379391144E+>00(0.034025eV) occ=1.0>0 -/-239735853E+000(06.12209eV) occ=1.0>0 illouin zone samnt op: 3 58 wet to 0.000160>0 k = 0.0000 2.5004 2.5200 > . = 0.0000 2.5004 2.500326> orbis, egy Mies: 450992011E+000(12027512eV) occ=1.0>: 450988611E+000(12027512eV) occ=1.0>: 320704153E+000(08 72897eV) occ=1.0>0 -/-213598211E+000(06 90183eV) occ=1.0>0 illouin zone samnt op: 3 49 wet to 0.000160>0 k = 0.0002 2.5002 -.5200 > . = 0.0003070.0000 2.-00434> orbis, egy Mies: 006324111E+>00(01 60126eV) occ=1.0>0 278051511E+000(01 56626eV) occ=1.0>0 243765170E+>00(06.63397eV) occ=1.0>0 -/-086104311E+>00(05506425eV) occ=1.0>0 illouin zone samnt op: 4 60 wet to 0.000160>0 k = 0.0004 2.5002 -.5200 > . = 0.0006140.5000 2.-00543> orbis, egy Mies: 007093937E+000(01 7.897eV) occ=1.0>0 00264943411E+000(01 2.510eV) occ=1.0>0 495740129E-010(01/14209eV) occ=1.0>0 -.5555970529E-010(0.-51383eV) occ=1.0>0 illouin zone samnt op: 4 61 wet to 0.000160>0 k = 0.0004 0.-204 2.5200 > . = 0.076766-00002662.500217> orbis, egy Mies: 263078870E+>00(07515983eV) occ=1.0>0 191547170E+>00(0552.512eV) occ=1.0>: 127048911E+000(03.45897eV) occ=1.0>0 -/-353344329E-010(0 596283eV) occ=1.0>0 illouin zone samnt op: 4 62 wet to 0.000160>0 k = 0.0002 0.-204 2.5200 > . = 0.00046 -00002662.500326> orbis, egy Mies: 006585629E+000(01 15983eV) occ=1.0>0 327146653E+000(08.90512eV) occ=1.0>: 175993711E+000(04.78209eV) occ=1.0>0 -.5046465653E+000(01-38626eV) occ=1.0> illouin zone samnt op: 4 53 wet to 0.000160>0 k = 0.0000 2.5204 -.5200 > . = -.-00153 00006 -.500434> orbis, egy Mies: 006320811E+>00(01 60126eV) occ=1.0>0 278053811E+000(01 56626eV) occ=1.0>0 243767070E+>00(06.63397eV) occ=1.0>0 -/-086105653E+000(05506425eV) occ=1.0>0 illouin zone samnt op: 4 54 wet to 0.000160>0 k = 2.5204 2.5002 -.5200 > . = 0.000153 00006 -.500543> orbis, egy Mies: 006577629E+000(01 15983eV) occ=1.0>0 327153053E+000(08.90512eV) occ=1.0>: 175993411E+000(04.78209eV) occ=1.0>0 -.5046462253E+000(01-38525eV) occ=1.0>0 illouin zone samnt op: 4 45 wet to 0.000160>0 k = 0.0004 2.5002 -.5200 > . = 0.00046 2.500266-.-00651> orbis, egy Mies: 263083111E+000(01 15983eV) occ=1.0>0 191540970E+>00(0552.512eV) occ=1.0>: 127045611E+000(03.45897eV) occ=1.0>0 -/-353286657E-010(0.006183eV) occ=1.0>0 illouin zone samnt op: 4 56 wet to 0.000160>0 k = 0.0004 -.5004 2.5200 > . = 0.000921 0-005322.500326> orbis, egy Mies: 263093311E+000(01 15983eV) occ=1.0>0 191470811E+>00(0552.510eV) occ=1.0>0 127522253E+>00(03547025eV) occ=1.0>0 -/-358106129E-010(0 597525eV) occ=1.0>0 illouin zone samnt op: 4 57 wet to 0.000160>0 k = 0.-002 2.5004 -.5200 > . = -.-006140.0005322.-00434> orbis, egy Mies: 007317437E+000(01 72983eV) occ=1.0>0 264817611E+000(01 20626eV) occ=1.0>0 497033029E-010(01/15397eV) occ=1.0>0 -/-557440957E-010(0.-1.926eV) occ=1.0>0 illouin zone samnt op: 4 58 wet to 0.000160>0 k = 0.0000 2.5004 -.5200 > . = -.-003070.0005322.-00543> orbis, egy Mies: 007091437E+000(01 7.897eV) occ=1.0>0 00264948511E+000(01 2.510eV) occ=1.0>0 495755929E-010(01/14209eV) occ=1.0>0 -.5550160329E-010(0.-51383eV) occ=1.0>0 illouin zone samnt op: 4 49 wet to 0.000160>0 k = 0.0002 2.5004 -.5200 > . = 0.0000 2.500531-.-00651> orbis, egy Mies: 263082111E+000(01 15983eV) occ=1.0>0 191543011E+000(05-00512eV) occ=1.0>: 127048611E+000(03.45897eV) occ=1.0>0 -/-353303857E-010(0.006183eV) occ=1.0>0 illouin zone samnt op: 5 60 wet to 0.000160>0 k = 0.0004 2.5004 -.5200 > . = 0.0003070.0005312.-00760> orbis, egy Mies: 008754911E+000(01 85897eV) occ=1.0>0 170788511E+000(01 72209eV) occ=1.0>0 551403714E-010(01/50510eV) occ=1.0>0 329653434E-010(0/-89897eV) occ=1.0>0 illouin zone samnt op: 5 51 wet to 0.000160>0 k = 0.0004 2.5004 2.5000 > . = 0.0003070.0005312.-00434> orbis, egy Mies: 079576711E+000(01 60798eV) occ=1.0>0 0024.891611E+000(01 58983eV) occ=1.0>0 154279611E+000(01 19883eV) occ=1.0>: -.5809800657E-010(02000425eV) occ=1.0>0 illouin zone samnt op: 5 52 wet to 0.000160>0 k = 0.0002 2.5004 2.5000 > . = 0.0000 2.500531-.-00326> orbis, egy Mies: 006188870E+>00(01 14798eV) occ=1.0>0 326889711E+000(08.89525eV) occ=1.0>0 176488870E+>00(01 80397eV) occ=1.0>0 -/-046573453E+000(01-38798eV) occ=1.0>0 illouin zone samnt op: 5 53 wet to 0.000160>0 k = 0.0000 2.5004 2.5000 > . = -.0003070.000531-.500217> orbis, egy Mies: 402413137E+000(0.005510eV) occ=1.0>0 402283011E+>00(01104716eV) occ=1.0>0 788797919E-010(02-0.744eV) occ=1.0>0 -/0134963011E+>00(01-67983eV) occ=1.0>0 illouin zone samnt op: 5 54 wet to 0.000160>0 k = 0.-002 2.5004 2.5000 > . = -.0006140.0005322.-00109> orbis, egy Mies: 007088537E+000(01 7.897eV) occ=1.0>0 00264951411E+000(01 2.510eV) occ=1.0>0 495767229E-010(01/14209eV) occ=1.0>0 -.5550167404E-010(0.-51383eV) occ=1.0>0 illouin zone samnt op: 5 45 wet to 0.000160>0 k = 0.0004 0.-004 2.5000 > . = 0.000921 0-005322.500760> orbis, egy Mies: 008132711E+000(01 84183eV) occ=1.0>: 174056137E+000( 4.70626eV) occ=1.0>0 547786529E-010(01/49126eV) occ=1.0>0 335831329E-010( /09.425eV) occ=1.0>0 illouin zone samnt op: 5 56 wet to 0.000160>0 k = 0.0004 2.5002 2.5000 > . = 0.00046 2.500265-.-00326> orbis, egy Mies: 006188111E+>00(01 14798eV) occ=1.0>0 326889853E+000(08.89525eV) occ=1.0>0 176489044E+>00(01 80397eV) occ=1.0>0 -/-046572553E+000(01-38798eV) occ=1.0>0 illouin zone samnt op: 5 57 wet to 0.000160>0 k = 0.0002 2.5002 2.5000 > . = 0.000153 00006 -.500217> orbis, egy Mies: 388283270E+>00(0.006626eV) occ=1.0>0 380499470E+>00(0.035744eV) occ=1.0>0 379388453E+000(01134025eV) occ=1.0>0 -/-239734553E+000(06 12209eV) occ=1.0>0 illouin zone samnt op: 5 58 wet to 0.000160>0 k = 0.0000 2.5002 2.5000 > . = -.000154 00002662.-00109> orbis, egy Mies: 450995270E+>00(02027512eV) occ=1.0>: 450987911E+000(12027512eV) occ=1.0>: 320701711E+000(08.72897eV) occ=1.0>0 -/-213598553E+000(06 90183eV) occ=1.0>0 illouin zone samnt op: 5 49 wet to 0.000160>0 k = 0.0002 -.5002 2.5000 > . = 0.00046 -00002662.500760> orbis, egy Mies: 0063 s1a4N8283270E+>00(0.006626eV6 > . 00(0208V) occ=1.0>gocc=1.0>0 -/0134963011E+>00(0l00(0.035744eV) occ=1.0>0 wet to 0.000 k>0 illouin zone samnt op: 5 57 wet to 0.000160>0 k = 0.0005002.5004 2.5000 > . 8 = -.-003070.0005322.-00543> orbis, 59912Mies: 007088537E+000(01 7.897eV) occ=1.0>0 00264675811E+>00(0552.510eV) occ=1.0>0 127521644E+>00(0354>00(0l00(0.035744eV) occ=1.0>0 wet to 0.000 k>0 illouin zone samnt op: 5 55 wet to 0.000160>0 k = 0.0000812.5004 2.5000 > . 8 54= 0.0000 2.5000 2.500651> orbis, egy7Mies: 402413137E+000(0.005510eV) occ=1.0>0 402695811E+000(01 58983eV) occ=1.0>0 154270944E+>00(01 10510eV) occ=1.0>0 329653434E-010(0/-898 to 0.0c=1.0>0 illouin zone samnt op: 5 56 wet to 0.000160>0 k = 0.0000 2.5002 2.5000 > . 36= -.000154 00002662.-00109> orbis, egy Mies: 450992011E+000(12027512eV) occ=1.0>: 450689711E+000(08.895208V) occ=1.0>0 379388453E+>00(01 10510eV) occ=1.0>0 329653434E-01388453E+>00(01 105100>0 illouin zone samnt op: 50025y Mies: 1 407088537E+000(01nt op: 5002 = 0.00041 407088537E+000(01nt op: 500230 = 0.00041 4000531 .-00217> orbis2948 = -.0003-8.02 992011E+000(1202T=0 BAND. V_H ha D======= summary ofsfict== S JIConta21/-0ity) raioers o 1051111111111111= -.0ioe296534s o 1051111111111111= -.0iofict======================= = egydc D eass= 0400000./t======================= Trans0400000force removed:00015o 105111015o 105111015o 105111)443911E2 21/-7326304E80700.I000egydc D slerance ok. i eraI000Positpmet:3911E2 21 C2 20015o 105111015o 105111015o 105111 ) - fixed3911E2 22 C2 20015o70.66462 220.667 96624 ) - fixed39I000Forcet:3911E2 21 C2 20015o 105111015o 105111015o 105111 )3911E2 22 C2 20015o 105111015o 105111015o 105111 )3911E2 2C.O.M.20015o 105111015o 105111015o 105111 )3911E2 2 lerance ok. i eeeeeeeeeeeeeeeeeeeeeeeeeeeeeee3911E2 2 l|F|E2 2 les o 1051111= -.3911E2 2 l|F|/n hes o 1051111= -.3911E2 2 lmax|Fatom|es o 1051111= -.: 00005/Angstrom)4439pseudopot D ) Kis no eaorrectly0formatted: 2C.cpp2 raiopseudopot D ) Kis no eaorrectly0formatted-bad c op: 5 57 wet to 0.000160>0 k = 02 0 to 0.000160>0 k = 02 077 eeeone samnt op: 45 wet to 0.000160>0 k = 0000000000000000000m00(01nfilename: ./perm5/one sa== Trans0400000force revedS00(01105111015o 105111015o 105111)443911E23911E2 21 C2 20015o 10511ke051111= -.3911E11E2 2S)4432 -1.0>nt 63> 3 492 2 les o 10eeeeeeeeeee82 -1.0(028eeeeeeeee832 2 les o 10eeeeeeee= -37eeeeee= -36 -1.400022 2 les o 1051111= -.3911E2 2 l|F|/n hes o 1051111= -.3 -.3911E2 2 lmaS|Fatom|=832706525eV1911E2 2 lmp0(01ure05 -. 1 au 2 les o 10eles o 105 -.3512eV3 Mbar 2 les o 10eles o 105 -.3512eV5 GPa 2 les o 10eles o 105 -.352C.c9 atm == Trans0400000force revedS00(01105111015o 105111015o 105111)443911E23911E2 21 C2 20015o 10511coulomb051111= -.3911E11E2 2S)4432 -eeeorb2eeeeeee3931E2 2 l|F162 2 les o 10eeeeeeeeeee27 -eee6751eeeeeeeee27 2 les o 10eeeeeeeee2779eeeeeee2779eee-eee82912 2 les o 1051111= -.3911E2 2 l|F|/n hes o 1051111= -.3 -.3911E2 2 lmaS|Fatom|=8321-36ot D ) Kis no ep0(01ure05 -.7610eV) au 2 les o 10eles o 105 -.2 2 Mbar 2 les o 10eles o 105 -.2 4 GPa 2 les o 10eles o 105 -.2 8 atm == Trans0400000force revedS00(01105111015o 105111015o 105111)443911E23911E2 21 C2 20015o 10511lo550051111= -.3911E11E2 2S)4432 eeee 7 -eee> -eee00662 2 les o 10eeeee-eee0116 eeee4355eee-eee01152 2 les o 10eeeee-eee1872eee-eee1873 orb2 2 les o 1051111= -.3911E2 2 l|F|/n hes o 1051111= -.3 -.3911E2 2 lmaS|Fatom|=832940897eV)) Kis no ep0(01ure05 0(01 0eV) au 2 les o 10eles o 105 0(08. 2 Mbar 2 les o 10eles o 105 0(08. 4 GPa 2 les o 10eles o 105 0(084 8 atm == Trans0400000force revedS00(01105111015o 105111015o 105111)443911E23911E2 21 C2 20015o 10511nonlo550051111= -.3911E11E2 2S)4432 eeee4827 -eee3> -eee00 4 2 les o 10eeeee-eee00 04177eee-eee00 2 les o 10eeeee-eee1711eee-eee1711eee 1212 2 les o 1051111= -.3911E2 2 l|F|/n hes o 1051111= -.3 -.3911E2 2 lmaS|Fatom|=832886957eV)) Kis no ep0(01ure05 0(0710eV) au 2 les o 10eles o 105 0(00 downMbar 2 les o 10eles o 105 0(00 do4 GPa 2 les o 10eles o 105 0(0983eV8 atm == Trans0400000force revedS00(01105111015o 105111015o 105111)443911E23911E2 21 C2 20015o 10511xc1051111= -.3911E11E2 2S)4432 eee o5eee-ee13587eee-eee00 62 2 les o 10eeeee-eee0011eee 23511eee-eee0011e 2 les o 10eeeee-eee961/-02-eee961 288 4 2 les o 1051111= -.3911E2 2 l|F|/n hes o 1051111= -.3 -.3911E2 2 lmaS|Fatom|=832494798eV)) Kis no ep0(01ure05 0(2612eV) au 2 les o 10eles o 105 0( wnMbar 2 les o 10eles o 105 0( 4 GPa 2 les o 10eles o 105 0(7126eV8 atm == Trans0400000force revedS00(01105111015o 105111015o 105111)443911E23911E2 21 C2 20015o 10511xc051111= -.3911E11E2 2S)4432 eee o5eee-ee13587eee-eee00 62 2 les o 10eeeee-eee0011eee 23511eee-eee0011e 2 les o 10eeeee-eee961/-02-eee961 288 4 2 les o 1051111= -.3911E2 2 l|F|/n hes o 1051111= -.3 -.3911E2 2 lmaS|Fatom|=832494798eV)) Kis no ep0(01ure05 0(2612eV) au 2 les o 10eles o 105 0( wnMbar 2 les o 10eles o 105 0( 4 GPa 2 les o 10eles o 105 0(7126eV8 atm == Trans0400000force revedS00(01105111015o 105111015o 105111)443911E23911E2 21 C2 20015o 10511ewald051111= -.3911E11E2 2S)4432 e1ee4856-02-ee52381eeeeeeeeerb2 2 les o 10eeeeeeeeeee 8329e836eeeeeeeee 32 2 les o 10eeeee 0.02751eee 0.02750 e1e112 62 2 les o 1051111= -.3911E2 2 l|F|/n hes o 1051111= -.3 -.3911E2 2 lmaS|Fatom|=832> 25eV1911E2 2 lmp0(01ure05 0.002 1 au 2 les o 10eles o 105 0>0 12eV3 Mbar 2 les o 10eles o 105 0>0 12eV5 GPa 2 les o 10eles o 105 ofs7C.c9 atm == Trans0400000force revedS00(01105111015o 105111015o 105111)443911E23911E2 21 C2 20015o 10511e) g00015o 151111= -.3911E11E2 2S)4432 eeeeee9/-02-eee202T eeeeee182 2 les o 10eeeeeeeeeee31E2 2 l|111E2 2 l|Frb2 2 les o 10eeeee-2 l|F162ee-2 l|F162eeeeeeee9/- 2 les o 1051111= -.3911E2 2 l|F|/n hes o 1051111= -.3 -.3911E2 2 lmaS|Fatom|=832>58983eV2911E2 2 lmp0(01ure05 0.9897eV3 au 2 les o 10eles o 105 0>2798eV) Mbar 2 les o 10eles o 105 0>2798eV2 GPa 2 les o 10eles o 105 of 6 atm =ies: 1 dE/da o 105 E2 2 l|111es: 1 dE/db o 105 E2 2 l|111es: 1 dE/dc o 105 E2 2 l|111es: 1 dE/dalpha05 E2 2 l|2 dE/dbeta105 E2 2 l|081es: 1 dE/dgamma05 E2 -2 l|F12==== Trans0400000force revedS00(01105111015o 105111015o 105111)443911E23911E2 21 C2 20015o 10511Intern S00(011Tensor051111= -.3911E11E2 2S)4432 -eee00 62 -eee00 22 -eee00 1e 2 les o 10eeeee-eee00 22 -eee00 8eee-eee00 22 2 les o 10eeeee-eee00 1eee-eee00 22 -eee00 5- 2 les o 1051111= -.3911E2 2 l|F|/n hes o 1051111= -.3 -.3911E2 2 lmaS|Fatom|=832>1 eV3) Kis no ep0(01ure05 -.6512eV4 au 2 les o 10eles o 105 -.18 0eV) Mbar 2 les o 10eles o 105 -.18001471GPa 2 les o 10eles o 105 -.14524E5 atm =iesWriting Crys log00phic1In000000o 10File:./perm5/diamondfcc555.opt.cif 2 l- cell = 02shif0000(nwpw:cif_shif0_cell .false.ctrnoutput psi filename:./perm5/diamondfcc.gydccs== Timing E239cput16((in seconds ep0ologu ornnn:1/-0654=0 1911main loopornnn:1/-3403798eV1911epilogu ornnn:1/-360 858eV)) s ofselectrnnn:1/-3063 12eV1911cput16(/0000nn:1/-0261 98eV) o 10eeeee ff eval1015o 1s,eee 11elinesearches T16((0p5o 1doing s ofselectrnnnn0000911FFTs nn:1/-7822512eV) of 97183eV2911d 02p0oducts nn:1/-2558 832941 163eV2911geodesic nn:1/-1809rbis, 6 503eV2911ffm_dgemm nn:1/-ted: 2C.cpp9pseudopot D ) fmf_dgemm nn:1/-ted: 2C.cpp9pseudopot D ) m_diagon ize nn:1/-ted: 2C.cpp9pseudopot D ) l- m_00(dq nn:1/-ted: 2C.cpp9pseudopot D ) l- m_getdiags nn:1/-ted: 2C.cpp9pseudopot D ) l- m_0qliq nn:1/-ted: 2C.cpp9pseudopot D ) l- m_eigsrt nn:1/-ted: 2C.cpp9pseudopot D ) exchange2 0 t015o 10 nn:1/-9565902eV) o3542933eV2911lo5500000160>0 k s nn:1/-129 - 22 3240551 - -/non-lo5500000160>0 k s nn:1/-1l|117C.cpp9ps0277683eV2911 al >0 k s nn:1/-251626 - 22 32865282 - -/exc-corrinterac5o 10 nn:1/-4613209eV) 1/-1708610eV2911structure0fac5ors nn:1/-445.897eV2:1/-06501 - 3) phase0fac5ors nn:1/-ted: 2C.cpp9pseudopot D ) masking and packing nn:1/-9376312eV) o3472763eV2911queu fft nn:1/-5 or7C.cpp9ps2105577eV)) queu fft (seS. V) nn:1/-339962C.cpp9ps125.510eV)) queu fft (m(01age2passing)nn:1/-220587C.cpp9ps9012903eV2911HFX >0 k nn:1/-ted: 2C.cpp9pseudopot D ) qmmm LJ nn:1/-ted: 2C.cpp9pseudopot D ) qmmm 0(0iduk Q nn:1/-ted: 2C.cpp9pseudopot D ) 2 les4E807JOB COMPLET> ***** tolerance ok. i 6raion erta 2S000 ERATION N RT 16:1 t SeGmax N RTGrms Xrms Xmax N W lt16(a 2nnnn0 <<< i ere i ere i ere i ere i ere i ere i ere @ -11.11= -.0i -1.6Dfict 2 l|111E2 46eeeeeee23eeeeeee 1eeee 7 6 2 les o 10eles o 10000000000000000000000000000000000000ok0000000ok00911E2 21 C2**********************************************************11E2 21 C2*2 les o 10eles o 10000000000000000000000000000000000000 *11E2 21 C2*2 les o 10eles o 10NWPW^2>ersC5111015o 1000000000000000 *11E2 21 C2*2 les o 10eles o 10000000000000000000000000000000000000 *11E2 21 C2*2 [(10 in eg 100 ou/Stiefel manifold implem 15o 1)]0 *11E2 21 C2*2 les o 10eles o 10000000000000000000000000000000000000 *11E2 21 C2*2 [ NorthWest Chemistry implem 15o 1 ]00000000 *11E2 21 C2*2 0eles o 10000000000000000000000000000000000000 *11E2 21 C2*2 verso 1 #1.ho3> 01/31/03000000000000000 *11E2 21 C2*2 10000000000000000000000000000000000000 *11E2 21 C2*2 A.000160>0 k plane-task band structure0p0og00m00 *11E2 21 C2*2 withE+>00(01 10510eVsampling 000 optimizing crys s,e*11E2 21 C2*2 slabs,eand polymers.RT 1velop egby Eric J. Bylaska000 *11E2 21 C2*2 , Edoardo Apra,eand Patrick Nichols JIT000000 *11E2 21 C2*2 10000000000000000000000000000000000000 *11E2 21 C2**********************************************************11E2 4E807JOB ==== = ddddddd* tolerance ok. i 6raion ert1E2 21 C21051111= -.3 -.3rinput da:1 hes o 1051111= -.3 -.391B = 02 Z10eVVec5ors do = 02000ch!o 0.000160>0 k = 02 0 to 0.000160>0 eeeone s 10000000000000000000000000000000000000 o 0.000160>0 k = 02 0 to 0.000160>0 - k = 02 077 eeeone s 10000000000000000000000000000000000000 o 0. 0000000000000000000filename: ./perm5/one s Err00 reading psi - k unitcella 2n Igno0(d if th fo0(0wing 0 ff to seta 2n set nwpw:psi_no015tice .true. Err00 reading psi - k unitcella 2n Igno0(d if th fo0(0wing 0 ff to seta 2n set nwpw:psi_no015tice .true. Err00 reading psi - k unitcella 2n Igno0(d if th fo0(0wing 0 ff to seta 2n set nwpw:psi_no015tice .true. rinput psi filename:./perm5/diamondfcc.gydccs=Warning - Orthogon iz15o 1 per0000ed,=====,077 e 1eee2911E2 2 - err00(be000e)= of 65577eV5eeee>0 iopot D1)911E2 2 - err00(afto )format26645 -14eeee>0 iopot D1)9Warning - Orthogon iz15o 1 per0000ed,=====,077 e 1eee3911E2 2 - err00(be000e)= o579782 - 6eeee>0 iopot D1)911E2 2 - err00(afto )format8870626e15eeee>0 iopot D1)9Warning - Orthogon iz15o 1 per0000ed,=====,077 e 1eee5911E2 2 - err00(be000e)= o5941517eV5eeee>03999626eV1)911E2 2 - err00(afto )format4444183e15eeee>0 iopot D1)9Warning - Orthogon iz15o 1 per0000ed,=====,077 e 1eee6911E2 2 - err00(be000e)= of 65517eV5eeee>0 iopot D1)911E2 2 - err00(afto )format26645 -14eeee>0 iopot D1)9Warning - Orthogon iz15o 1 per0000ed,=====,077 e 1eee8911E2 2 - err00(be000e)= o471orbi- 6eeee>0 iopot D1)911E2 2 - err00(afto )format8870626e15eeee>0 iopot D1)9Warning - Orthogon iz15o 1 per0000ed,=====,077 e 1ee11911E2 2 - err00(be000e)= o579777i- 6eeee>0 iopot D1)911E2 2 - err00(afto )format8870626e15eeee>0 iopot D1)9Warning - Orthogon iz15o 1 per0000ed,=====,077 e 1ee12911E2 2 - err00(be000e)= o471o44i- 6eeee>0 iopot D1)911E2 2 - err00(afto )format3108610e14eeee>0 iopot D1)9Warning - Orthogon iz15o 1 per0000ed,=====,077 e 1ee -/01 2 - err00(be000e)= o4170626eV5eeee>0 iopot D1)911E2 2 - err00(afto )format8870626e15eeee>0 iopot D1)9Warning - Orthogon iz15o 1 per0000ed,=====,077 e 1ee18911E2 2 - err00(be000e)= o4170617eV5eeee>0 iopot D1)911E2 2 - err00(afto )format1776360e14eeee>0 iopot D1)9Warning - Orthogon iz15o 1 per0000ed,=====,077 e 1ee 9911E2 2 - err00(be000e)= o4819717eV5eeee>0 iopot D1)911E2 2 - err00(afto )format1776360e14eeee>0 iopot D1)9Warning - Orthogon iz15o 1 per0000ed,=====,077 e 1ee21911E2 2 - err00(be000e)= o5941497eV5eeee>03999626eV1)911E2 2 - err00(afto )format8870626e15eeee>0 iopot D1)9Warning - Orthogon iz15o 1 per0000ed,=====,077 e 1ee25911E2 2 - err00(be000e)= o5941517eV5eeee>03999626eV1)911E2 2 - err00(afto )format1776360e14eeee>0 iopot D1)9Warning - Orthogon iz15o 1 per0000ed,=====,077 e 1ee26911E2 2 - err00(be000e)= of 65207eV5eeee>0 iopot D1)911E2 2 - err00(afto )format3552763e14eeee>0 iopot D1)9Warning - Orthogon iz15o 1 per0000ed,=====,077 e 1ee28911E2 2 - err00(be000e)= o471o0bi- 6eeee>0 iopot D1)911E2 2 - err00(afto )format3552763e14eeee>0 iopot D1)9Warning - Orthogon iz15o 1 per0000ed,=====,077 e 1ee33911E2 2 - err00(be000e)= o5364897eV5eeee>03999626eV1)911E2 2 - err00(afto )formatted: 2C.cppeee>0 iopot D1)9Warning - Orthogon iz15o 1 per0000ed,=====,077 e 1ee3 -/01 2 - err00(be000e)= o1111777eV5eeee>0 iopot D1)911E2 2 - err00(afto )formatted: 2C.cppeee>0 iopot D1)9Warning - Orthogon iz15o 1 per0000ed,=====,077 e 1ee35911E2 2 - err00(be000e)= o4819626eV5eeee>0 iopot D1)911E2 2 - err00(afto )format3996803e14eeee>0 iopot D1)9Warning - Orthogon iz15o 1 per0000ed,=====,077 e 1ee36911E2 2 - err00(be000e)= o471o27i- 6eeee>0 iopot D1)911E2 2 - err00(afto )format133227i-14eeee>0 iopot D1)9Warning - Orthogon iz15o 1 per0000ed,=====,077 e 1ee37911E2 2 - err00(be000e)= o5364837eV5eeee>03999626eV1)911E2 2 - err00(afto )formatted: 2C.cppeee>0 iopot D1)9Warning - Orthogon iz15o 1 per0000ed,=====,077 e 1ee40 -/01 2 - err00(be000e)= o4170667eV5eeee>0 iopot D1)911E2 2 - err00(afto )format26645 -14eeee>0 iopot D1)9Warning - Orthogon iz15o 1 per0000ed,=====,077 e 1ee42911E2 2 - err00(be000e)= o1111727eV5eeee>0 iopot D1)911E2 2 - err00(afto )format26645 -14eeee>0 iopot D1)9Warning - Orthogon iz15o 1 per0000ed,=====,077 e 1ee4 -/01 2 - err00(be000e)= o1111807eV5eeee>0 iopot D1)911E2 2 - err00(afto )formatted: 2C.cppeee>0 iopot D1)9Warning - Orthogon iz15o 1 per0000ed,=====,077 e 1ee47911E2 2 - err00(be000e)= o4819637eV5eeee>0 iopot D1)911E2 2 - err00(afto )format1776360e14eeee>0 iopot D1)9Warning - Orthogon iz15o 1 per0000ed,=====,077 e 1ee48911E2 2 - err00(be000e)= o4170527eV5eeee>0 iopot D1)911E2 2 - err00(afto )formatted: 2C.cppeee>0 iopot D1)9Warning - Orthogon iz15o 1 per0000ed,=====,077 e 1ee51911E2 2 - err00(be000e)= o579782 - 6eeee>0 iopot D1)911E2 2 - err00(afto )format8870626e15eeee>0 iopot D1)9Warning - Orthogon iz15o 1 per0000ed,=====,077 e 1ee52911E2 2 - err00(be000e)= o471o517eV6eeee>0 iopot D1)911E2 2 - err00(afto )format1776360e14eeee>0 iopot D1)9Warning - Orthogon iz15o 1 per0000ed,=====,077 e 1ee5 -/01 2 - err00(be000e)= o4170646eV5eeee>0 iopot D1)911E2 2 - err00(afto )format8870626e15eeee>0 iopot D1)9Warning - Orthogon iz15o 1 per0000ed,=====,077 e 1ee56911E2 2 - err00(be000e)= o471o42 - 6eeee>0 iopot D1)911E2 2 - err00(afto )format8870626e15eeee>0 iopot D1)9Warning - Orthogon iz15o 1 per0000ed,=====,077 e 1ee57911E2 2 - err00(be000e)= o5364817eV5eeee>03999626eV1)911E2 2 - err00(afto )format8870626e15eeee>0 iopot D1)9Warning - Orthogon iz15o 1 per0000ed,=====,077 e 1ee60 -/01 2 - err00(be000e)= o4170607eV5eeee>0 iopot D1)911E2 2 - err00(afto )format1776360e14eeee>0 iopot D1)9 F 22 o 1 p 22 C2 2 1eeee2==== number of0p0ocessors usc D -p0ocessor grid : 2 1ex 2 1ex 2 -parallel mapping D hilberttrnop2 C2 20015o7boundary cond22 C2 105 periodic (verso 13)911E2 electr 1 ==== = 0(0trict3911E2 2exchange- 0 t015o 10= PBE96eeWhiteeand Bird) 0 ff to iz15o 1trnelem s involv22 on th clusto 20015o71:1051112 0 charg e 4.0 lmax=2911E2 2 lm112 mm D P ff to iz000(J.Phys.Chem., vol 100, 0 ge 6966) Hamma1 psp911E2 2 lm11200016>0 k type nn:1/911E2 2 lm112highest angular2 mp77 nt nn:12911E2 2 lm112lo550000 k usc nn:12911E2 2 lm112number of0non-lo55000rojec2 C2 24911E2 2 lm112 utoff)4439ps8t op: 585 op: 585 trns ofsecharg e rmattedtrnctlyic mp7 22 C2 20015oC nn:2== number of0electr 1 ==== up5 E2 4.0 op==== down5 E2 4.0 o(fourier space)= number of0 0.0004 ==== up5 E2 E2 4op==== down5 E2 E2 4o(fourier space)= supercell 20015o7015ticeD a1708854.091eee2.364 rmatte2 > 2 les o 10eles o 1a27088537E+2 y Mies5 rmatte2 > 2 les o 10eles o 1a37088505115eee2.364 rm3.856-> 2 les recip0ocal: b17088505537ee-eee0102-ee544 > 2 les o 10eles o 1b2000160>7698850513002-ee544 > 2 les o 10eles o 1b3c=1.0>0 illoui0 1eee1.6300> 20015o7015ticeD a= y Mies5 rm b= y Mies5 rm c= y Mies5 2 les o 10elesalpha=>0 .942 beta=>0 .942 gamma=>0 .942 2 les volume D 74.5 2 les ewald0sum000o 1:2 ut 0001us5 E2 3.0 opand e8911E2 2 madelung=e1.791o4680 20b>00(01 10510e 20015o7number of0510eV) occ 2 63911E2 29653434E0>0 162eksc=1.0>0 illouin zone sn zo>, k000160>0 k = 0.0000811E2 29653434E0>0 162eksc=1.0>0 illouin zone sn zo>, k000160>0 k = 0.0004 11E2 29653434E0>0 162eksc=1.0>00 illouin zone sn zo>, k000160>0 8 k = 0.4354 11E2 29653434E0>0 162eksc=1.0>0 illouin zone sn zo>, k000160>615 k = 0.0000 11E2 29653434E0>0 162eksc=1.0>0 illouin zone sn zo>, k0001=1.022 k = 0.6524 11E2 29653434E0>0 162eksc=1.0>0 illouin zone sn zo>, k000160>0 k = 0.-002 11E2 29653434E0>0 162eksc=1.0>0 illouin zone sn zo>, k000160>0 k = 0.4354 11E2 29653434E0>0 162eksc=1.0>00 illouin zone sn zo>, k000160>0 k = 0.0000 11E2 29653434E0>0 162eksc=1.0>0 illouin zone sn zo>, k0001-0>0 k = 0.6524 11E2 29653434E0>0 162eksc=1.->0 illouin zone sn zo>, k000160>769885k = 0.7614 11E2 29653434E0>0 162eksc=1.0>0 illoui0 zone sn zo>, k000160>615 k 0 zone sn354 11E2 29653434E0>0 162eksc=1.0>0 illouin zone sn zo>, k000160>0 k 0 k 000 11E2 29653434E0>0 162eksc=1. k 0 k n zone sn zo>, k000160>0 k n zone s6524 11E2 29653434E0>0 162eksc=1.->0 illouin zone sn zo>, k0001-0>0 k 0 k 7614 11E2 29653434E0>0 162eksc=1.0>0 illoui0 zon- sn zo>, k000160>615 k 0 zon00(0694 11E2 29653434E0>0 162eksc=1.0>0 ill-uin zone sn zo>, k000160>768ll-uin67 k 000 11E2 29653434E0>0 162eksc=1. k illouin zone sn zo>, k000160>0 -k = 0.6524 11E2 29653434E0>0 162eksc=1. k 0 zon00(n zone sn zo>, k000160>0 4 -k = 0.7614 11E2 29653434E0>0 162eksc=1.0>0 illouin zone sn zo>, k000160>0 4 5k =00(0694 11E2 29653434E0>0 162eksc=1.0>0 illouin zone sn zo>, k000160>0 k ==1.0>84 11E2 29653434E0>0 162eksc=1.0>0 ill-uin zone sn zo>, k000160>022 k 3 = 0.6524 11E2 29653434E0>0 162eksc=1. k illouin zone samno>, k000160>615 k 3 = 0.7614 11E2 29653434E0>0 162eksc=1.0>00 illouin zon- sn zo>, k0001-0>0 k = 0.0094 11E2 29653434E0>0 162eksc=1.0>0 illouin zone samno>, k000160>0 k ==1.0>84 11E2 29653434E0>0 162eksc=1.0>0 illouin zone samno>, k000160>0 k = 1.0800811E2 29653434E0>0 162eksc=1.0>0 illouin zone samno>, k000160>0 k = 0.0000 11E2 29653434E0>0 162eksc=1.0>0 illouin zone samno>, k000160>0 k = 0.002 11E2 29653434E0>0 162eksc=1.0>00 illouin zone samno>, k000160>0 8 k = 0.0000 11E2 29653434E0>0 162eksc=1.0>0 illouin zone samno>, k000160>615 k = 0.0000811E2 29653434E0>0 162eksc=1.0>0 illouin zone samno>, k000160>022 k = 0.-002 11E2 29653434E0>0 162eksc=1.0>0 illouin zone samno>, k000160>0 k = 0.002 11E2 29653434E0>0 162eksc=1.0>0 illouin zone samno>, k000160>0 k = 0.0000 11E2 29653434E0>0 162eksc=1.0>00 illouin zone samno>, k000160>0 k = 0.0000 11E2 29653434E0>0 162eksc=1.0>0 illouin zone samno>, k000160>0 k = 0.-002 11E2 29653434E0>0 162eksc=1.0>0 ill-uin zon- samno>, k000160>768ll-uin6 = 0.0054 11E2 29653434E0>0 162eksc=1.0>0 illoui0 zone samno>, k000160>615 k 0 zone s0000 11E2 29653434E0>0 162eksc=1.0>0 illoui0 zone samno>, k000160>0 k = 0.0002 11E2 29653434E0>0 162eksc=1.0>00 illoui0 zone samno>, k000160>0 illoui0 zone s-002 11E2 29653434E0>0 162eksc=1.0>0 illoui0 zon- samno>, k000160>0 k = 0.0054 11E2 29653434E0>0 162eksc=1.0>0 illoui0 zon- samno>, k000160>615 k 0 zon00( 000 11E2 29653434E0>0 162eksc=1. k ill-uin zone samno>, k000160>768ll-uin6 = 0.0002 11E2 29653434E0>0 162eksc=1.0>0 illouin zone samno>, k000160>0 -k = 0.0004 11E2 29653434E0>0 162eksc=1.0>00 illouin zon- samno>, k000160>0 k = 0.n354 11E2 29653434E0>0 162eksc=1.0>0 illouin zon- samno>, k000160>0 k = 0. 000 11E2 29653434E0>0 162eksc=1. k illouin zon- samno>, k000160>0 k ==1.6524 11E2 29653434E0>0 162eksc=1.0>0 ill-uin zone samno>, k000160>022 k 3 = 0.0004 11E2 29653434E0>0 162eksc=1.0>0 illouin zon- samno>, k000160>615 k = 0.n354 11E2 29653434E0>0 162eksc=1.0>00 illouin zon- samno>, k000160>0 k = 0.0000 11E2 29653434E0>0 162eksc=1.0>0 illouin zon- samno>, k000160>0 k ==1.6524 11E2 29653434E0>0 162eksc=1.0>0 illouin zon- samno>, k000160>0 k = 0.7614 11E2 29653434E0>0 162eksc=1.0>0 illoui illoui0 zo>, k000160>0 k = 0.n354 11E2 29653434E0>0 162eksc=1.0>0 illoui illoui0 zo>, k000160>0 k ==1.0004 11E2 29653434E0>0 162eksc=1.0>00 illouin zone s0mno>, k000160>0 8 k ==1.0000 11E2 29653434E0>0 162eksc=1.0>0 illouin zone s0mno>, k000160>615 k = 0.0000 11E2 29653434E0>0 162eksc=1.0>0 ill-uin zone s0mno>, k000160>022 k = 0.002 11E2 29653434E0>0 162eksc=1.0>0 illouin zone s0mno>, k000160>0 k ==1.-002 11E2 29653434E0>0 162eksc=1.0>0 illouin zone s0mno>, k000160>0 k = 0.0002 11E2 29653434E0>0 162eksc=1.0>00 illouin zone s0mno>, k000160>0 k = 0.0000 11E2 29653434E0>0 162eksc=1.0>0 ill-uin zone s0mno>, k000160>0 -k = 0.002 11E2 29653434E0>0 162eksc=1.0>0 ill-uin zone s0mno>, k000160>768ll-uin6 = 0.0000 11E2 29653434E0>0 162eksc=1.0>0 ill60>0 illoui0 zo>, k000160>615 k 0 zon00(0000811E2 29653434E0>0 162eksc=1.0>0 illoui0 illoui0 zo>, k000160>0 k = 0.0000 11E2 29653434E0>0 8 ksc=1.0>00 illoui0 zone s0 zo>, k000160>0 k 0 k 0 > 20 mpu 15o 1 g0id 20015o7densitON N R utoff= 7 0 ff434E16x4E16x4E16eeee 1875 taskseee 1875 per task)911E2 taskfnc 1R utoff= 35 0 ff434E16x4E16x4E16eeee 745 taskseee 745 per task)911E2 taskfnc 2R utoff= 35 0 ff434E16x4E16x4E16eeee 744 taskseee 744 per task)911E2 taskfnc 3R utoff= 35 0 ff434E16x4E16x4E16eeee 747 taskseee 747 per task)911E2 taskfnc 4R utoff= 35 0 ff434E16x4E16x4E16eeee 736 taskseee 736 per task)911E2 taskfnc 5R utoff= 35 0 ff434E16x4E16x4E16eeee 729 taskseee 729 per task)911E2 taskfnc 6R utoff= 35 0 ff434E16x4E16x4E16eeee 744 taskseee 744 per task)911E2 taskfnc 7R utoff= 35 0 ff434E16x4E16x4E16eeee 734 taskseee 734 per task)911E2 taskfnc 8R utoff= 35 0 ff434E16x4E16x4E16eeee 747 taskseee 747 per task)911E2 taskfnc 9R utoff= 35 0 ff434E16x4E16x4E16eeee 737 taskseee 737 per task)911E2 taskfnc 10R utoff= 35 0 ff434E16x4E16x4E16eeee 737 taskseee 737 per task)911E2 taskfnc 11R utoff= 35 0 ff434E16x4E16x4E16eeee 747 taskseee 747 per task)911E2 taskfnc 12R utoff= 35 0 ff434E16x4E16x4E16eeee 747 taskseee 747 per task)911E2 taskfnc 13R utoff= 35 0 ff434E16x4E16x4E16eeee 745 taskseee 745 per task)911E2 taskfnc 14R utoff= 35 0 ff434E16x4E16x4E16eeee 733 taskseee 733 per task)911E2 taskfnc 15R utoff= 35 0 ff434E16x4E16x4E16eeee 736 taskseee 736 per task)911E2 taskfnc 16R utoff= 35 0 ff434E16x4E16x4E16eeee 736 taskseee 736 per task)911E2 taskfnc 17R utoff= 35 0 ff434E16x4E16x4E16eeee 737 taskseee 737 per task)911E2 taskfnc 18R utoff= 35 0 ff434E16x4E16x4E16eeee 733 taskseee 733 per task)911E2 taskfnc 19R utoff= 35 0 ff434E16x4E16x4E16eeee 733 taskseee 733 per task)911E2 taskfnc 20R utoff= 35 0 ff434E16x4E16x4E16eeee 737 taskseee 737 per task)911E2 taskfnc 21R utoff= 35 0 ff434E16x4E16x4E16eeee 729 taskseee 729 per task)911E2 taskfnc 22R utoff= 35 0 ff434E16x4E16x4E16eeee 737 taskseee 737 per task)911E2 taskfnc 23R utoff= 35 0 ff434E16x4E16x4E16eeee 736 taskseee 736 per task)911E2 taskfnc 24R utoff= 35 0 ff434E16x4E16x4E16eeee 737 taskseee 737 per task)911E2 taskfnc 25R utoff= 35 0 ff434E16x4E16x4E16eeee 729 taskseee 729 per task)911E2 taskfnc 26R utoff= 35 0 ff434E16x4E16x4E16eeee 744 taskseee 744 per task)911E2 taskfnc 27R utoff= 35 0 ff434E16x4E16x4E16eeee 734 taskseee 734 per task)911E2 taskfnc 28R utoff= 35 0 ff434E16x4E16x4E16eeee 747 taskseee 747 per task)911E2 taskfnc 29R utoff= 35 0 ff434E16x4E16x4E16eeee 737 taskseee 737 per task)911E2 taskfnc 30R utoff= 35 0 ff434E16x4E16x4E16eeee 737 taskseee 737 per task)911E2 taskfnc 31R utoff= 35 0 ff434E16x4E16x4E16eeee 734 taskseee 734 per task)911E2 taskfnc 32R utoff= 35 0 ff434E16x4E16x4E16eeee 733 taskseee 733 per task)911E2 taskfnc 33R utoff= 35 0 ff434E16x4E16x4E16eeee 730 taskseee 730 per task)911E2 taskfnc 34R utoff= 35 0 ff434E16x4E16x4E16eeee 748 taskseee 748 per task)911E2 taskfnc 35R utoff= 35 0 ff434E16x4E16x4E16eeee 733 taskseee 733 per task)911E2 taskfnc 36R utoff= 35 0 ff434E16x4E16x4E16eeee 747 taskseee 747 per task)911E2 taskfnc 37R utoff= 35 0 ff434E16x4E16x4E16eeee 730 taskseee 730 per task)911E2 taskfnc 38R utoff= 35 0 ff434E16x4E16x4E16eeee 733 taskseee 733 per task)911E2 taskfnc 39R utoff= 35 0 ff434E16x4E16x4E16eeee 734 taskseee 734 per task)911E2 taskfnc 40R utoff= 35 0 ff434E16x4E16x4E16eeee 733 taskseee 733 per task)911E2 taskfnc 41R utoff= 35 0 ff434E16x4E16x4E16eeee 737 taskseee 737 per task)911E2 taskfnc 42R utoff= 35 0 ff434E16x4E16x4E16eeee 748 taskseee 748 per task)911E2 taskfnc 43R utoff= 35 0 ff434E16x4E16x4E16eeee 734 taskseee 734 per task)911E2 taskfnc 44R utoff= 35 0 ff434E16x4E16x4E16eeee 748 taskseee 748 per task)911E2 taskfnc 45R utoff= 35 0 ff434E16x4E16x4E16eeee 737 taskseee 737 per task)911E2 taskfnc 46R utoff= 35 0 ff434E16x4E16x4E16eeee 737 taskseee 737 per task)911E2 taskfnc 47R utoff= 35 0 ff434E16x4E16x4E16eeee 733 taskseee 733 per task)911E2 taskfnc 48R utoff= 35 0 ff434E16x4E16x4E16eeee 733 taskseee 733 per task)911E2 taskfnc 49R utoff= 35 0 ff434E16x4E16x4E16eeee 737 taskseee 737 per task)911E2 taskfnc 50R utoff= 35 0 ff434E16x4E16x4E16eeee 736 taskseee 736 per task)911E2 taskfnc 51R utoff= 35 0 ff434E16x4E16x4E16eeee 747 taskseee 747 per task)911E2 taskfnc 52R utoff= 35 0 ff434E16x4E16x4E16eeee 747 taskseee 747 per task)911E2 taskfnc 53R utoff= 35 0 ff434E16x4E16x4E16eeee 745 taskseee 745 per task)911E2 taskfnc 54R utoff= 35 0 ff434E16x4E16x4E16eeee 733 taskseee 733 per task)911E2 taskfnc 55R utoff= 35 0 ff434E16x4E16x4E16eeee 736 taskseee 736 per task)911E2 taskfnc 56R utoff= 35 0 ff434E16x4E16x4E16eeee 747 taskseee 747 per task)911E2 taskfnc 57R utoff= 35 0 ff434E16x4E16x4E16eeee 730 taskseee 730 per task)911E2 taskfnc 58R utoff= 35 0 ff434E16x4E16x4E16eeee 733 taskseee 733 per task)911E2 taskfnc 59R utoff= 35 0 ff434E16x4E16x4E16eeee 734 taskseee 734 per task)911E2 taskfnc 60R utoff= 35 0 ff434E16x4E16x4E16eeee 733 taskseee 733 per task)911E2 taskfnc 61R utoff= 35 0 ff434E16x4E16x4E16eeee 745 taskseee 745 per task)911E2 taskfnc 62R utoff= 35 0 ff434E16x4E16x4E16eeee 733 taskseee 733 per task)911E2 taskfnc 63R utoff= 35 0 ff434E16x4E16x4E16eeee 725 taskseee 725 per task)9 techni55000 ff to 20015o7t16((0000=0015o75.80015o7ficticious mass5 E iopo./911E2 tolerance=-1l| - 6ee o 105) 0-1l| - 6eedensitO)911E2 maximum itera2 C2 1=001510 (01510 ino 11510 nout 11) == s o 105105111015o 1051911E2 21 C2 20015o 10 in eg 100 oun lmbfgs itera2 C2 -.3 -.39111114E807ITERATION ==== = d* tolerance ok. i 8raion ert1E2 iter JITERATION N RT RT 16:1EN RT RT 16:1Rho 2 le <<< i ereeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeee11E2 2ho3> -111111=6564 wn k 8697i- 3151 - 5 2 les 2o3> -111111=65653 wn k 34840i- 604897e1/911*** tolerance ok.1E2 itera2 C2 ter11111ed.9111114E807ITERATION END= ddd* tolerance ok. i 9raion erta11E2 21 C2 20015o0015o 0sum00ry of0results 1051111= -.3 -.391= number of0electr 1 ==== up5 E2 4.0 0 down5 E2 4.0 0 (re500space)= s ofselect o 10511111111111111=65653 wneeee-ee57023 1/o 1) s ofse 0.00041 407ynn:1/-13660818026eV1eeeeeeee341 /electr 1) al ct o 105111111160>055710233 8 0>0 3893 /electr 1) exc- 0 ct o 10511111111113 8672,b3>6eV1eeeee 0.09668 /electr 1) exc-corrct o 10511111111111290487337 wneeee-ee645 1/o 1) K.S. kinetict o 105111160>82438126226eV1eeeeeeee2061ot D1/electr 1) K.S. V_lct o 10511111111111549705847 wneeee-ee38743t D1/electr 1) K.S. V_nlt o 10511111111111030671 8 00(0 7.80eV)/electr 1) K.S. V_H alt o 10511nn:1/-1911121=686eV1eeeeeeee1 841 /electr 1) K.S. V_xct o 105111111111146764691546eV1eeeee 0.11691t D1/electr 1) K.S. V_sot o 105111111160>0000000000 8 0>000000 /electr 1) ViS. V Coeffic15o 111111112227752orbis,153E+>00(01 10510eV) occ=1.0>0 V) occ=1.0>0 wet to 0.000 k>0 illoui illoui it op: 5 56 wet to 0.000160>0 k = 0.0000812.5004 2.5000 > . 0 15427094 eee 0.1342fs7C.c) occ=1.050 154270944E+>00(01 10510eV) occ=1.0>0 329653434E-010(0/-898 to 0.0c=1.0>0 illoui illoui it op: 5 56 wet to 0.000160>0 k = 0.0004 2.5002 2.5000 > . 00(329350 8 8.96: 450992011E+000(17 84 8 4.8300046 2.500265-.-00 0.1456502C.c) occ=1.960 154270944E+>00(01 10510eV) occ=1.0>0 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui it op: 5 56 wet to 0.000160>0 8 k = 0.4354 2.5002 2.5000 > . 0 380499470E+>60>0 65162 8 4.2s: 388283270E+> 0.79642512eV) occ=1.067 154270944E+>00(01 10510eV) occ=1.0>0 4 329653434E-010(06 12209eV) occ=1.0>0 illouin zone sn zt op: 5 56 wet to 0.000160>615 k = 0.0000 2.5002 2.5000 > . 00(17517 8 8 4.767 154270941E+>00(56849807eV) occ=1.5s: 402413137E+000(3482 eV1p2 948 154270944E+>00(01 10510eV) occ=1.0>0 5 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui it op: 5 56 wet to 0.0001=1.022 k = 0.6524 02.5004 2.5000 > . 00(01 10510eV) occ=1.0>0 6) occ=1.0>0 wet to 0.000 k>0 illoui2 illoui it op: 5 56 wet to 0.000160>0 k = 0.-002 2.5002 2.5000 > . 00(32934rbis, egy 8.96: 450992011E+000(17 8446 8 4.8300046 2.500265-.-00 0.1456512C.c) occ=1.960 154270944E+>00(01 10510eV) occ=1.0>0 7 329653434E-010(0/-898 to 0.0c=1.0>0 illoui2 illoui it op: 5 56 wet to 0.000160>0 k = 0.4354 12.5004 2.5000 > . 0.18 909s, egy-5 042 154270944E+>00(01 10510eV) occ=1.0>0 8 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui it op: 5 56 wet to 0.000160>0 k = 0.0000 2.5002 2.5000 > . 00(32913rbis, egy 8.95: 0063 s1a4N82832178320: 8 4.85ha D======= summary o1454294C.c) occ=1.957 154270944E+>00(01 10510eV) occ=1.0>0 9 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui it op: 5 56 wet to 0.000160>0 k = 0.6524 2.5002 2.5000 > . 1112906rbis, egy 3.5 ha D======= summary o,b817407eV) occ=1.020 154270944E+>00(01 10510eV) occ=1.0>010 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui it op: 5 56 wet to 0.000160>769885k = 0.7614 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>01V) occ=1.0>0 wet to 0.000 k>0 illoui0 illoui it op: 5 56 wet to 0.000160>615 k 0 zone sn354 2.5002 2.5000 > . 0 380499470E+>60>0 65133 8 4.2s: 388283270E+> 0.79643982eV) occ=1.067 154270944E+>00(01 10510eV) occ=1.0>01 329653434E-010(0/-898 to 0.0c=1.0>0 illoui0 illoui it op: 5 56 wet to 0.000160>0 k 0 k 000 2.5002 2.5000 > . 00(3291363is, egy 8.95: 0063 s1a4N828321783203 8 4.85ha D======= summary o14543i19s, egy=1.957 154270944E+>00(01 10510eV) occ=1.0>01 329653434E-010(06 12209eV) occ=1.0>0 illoui0 illoui it op: 5 56 wet to 0.000160> illoui0 illoui6524 2.5002 2.5000 > . 1111=645bis, egy 1.011003-8.02 992011E+000(8 0 0568eV) occ=1.08: 388283270E+> 0.13375509s, egy=1.0>0 380499474E+>00(01 10510eV) occ=1.0>014 329653434E-010(06 12209eV) occ=1.0>0 illoui0 illoui it op: 5 56 wet to 0.0001-0>0 k 0 k 7614 02.5004 2.5000 > . 0.54036512eV) occ=1.470 380499474E+>00(01 10510eV) occ=1.0>015 329653434E-010(06 12209eV) occ=1.k>0 illoui0 ill-ui it op: 5 56 wet to 0.000160>615 k 0 zon 0.0094 2.5002 2.5000 > . 00(56511617eV) occ=1.5300046 2.500265-.-00,b2,b403777eV1p2 960 154270944E+>00(01 10510eV) occ=1.0>016) occ=1.0>0 wet to 0.000 k>0 ill-ui2 illoui it op: 5 56 wet to 0.000160>768ll-uin67 k 000 2.5002 2.5000 > . 00(175178 8 4.767 154270941E+>00(56846957eV) occ=1.5s: 402413137E+000(3482 0 eV1p2 948 154270944E+>00(01 10510eV) occ=1.0>017 329653434E-010(0/-898 to 0.0c=1.0>0 ill-ui2 illoui it op: 5 56 wet to 0.000160>0 -k = 0.6524 2.5002 2.5000 > . 1112906 8 8 3.5 ha D======= summary o,b817887eV) occ=1.020 154270944E+>00(01 10510eV) occ=1.0>018 329653434E-010(06 12209eV) occ=1.0>0 ill-ui2 illoui it op: 5 56 wet to 0.000160>0 4 -k = 0.7614 02.5004 2.5000 > . 0.54036292eV) occ=1.470 380499474E+>00(01 10510eV) occ=1.0>019 329653434E-010(06 12209eV) occ=1.0>0 illoui2 ill-ui it op: 5 56 wet to 0.000160>0 4 5k =00(0694 02.5004 2.5000 > . 5k 87609s, egy 7.26: 450992011E+000(5103059i- ) occ=1.080 00264675811E+> 0.54273112eV) occ=1.477 154270944E+>00(01 10510eV) occ=1.0>020 329653434E-010(06 12209eV) occ=1.k>0 illoui2 ill-ui it op: 5 56 wet to 0.000160>0 k ==1.0>84 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>02V) occ=1.0>0 wet to 0.000 k>0 ill0>0 illoui it op: 5 56 wet to 0.000160>022 k 3 = 0.6524 02.5004 2.5000 > . 00(01 10510eV) occ=1.0>02 329653434E-010(0/-898 to 0.0c=1.0>0 ill0>0 illoui it op: 5 56 wet to 0.000160>615 k 3 = 0.7614 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>02 329653434E-010(06 12209eV) occ=1.0>0 illoui ill-ui it op: 5 56 wet to 0.000160>0 k = 0.0094 2.5002 2.5000 > . 00(56513117eV) occ=1.5300046 2.500265-.-00,b2,b406307eV1p2 960 154270944E+>00(01 10510eV) occ=1.0>024 329653434E-010(06 12209eV) occ=1.oui2 illoui ill-ui it op: 5 56 wet to 0.000160>0 k ==1.0>84 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>025 329653434E-010(06 12209eV) occ=1.k>0 illoui ill-ui it op: 5 56 wet to 0.000160>0 k = 1.0800802.5004 2.5000 > . 00(01 10510eV) occ=1.0>026) occ=1.0>0 wet to 0.000 k>0 illoui illoui2 it op: 5 56 wet to 0.000160>0 k = 0.0000 2.5002 2.5000 > . 00(32935069s, egy 8.96: 450992011E+000(17 84 8 8 4.8300046 2.500265-.-00 0.14565039s, egy=1.960 154270944E+>00(01 10510eV) occ=1.0>027 329653434E-010(0/-898 to 0.0c=1.0>0 illoui illoui2 it op: 5 56 wet to 0.000160>0 k = k 0 > 20.5004 2.5000 > . 0.18 8 8-5 042 154270944E+>00(01 10510eV) occ=1.0>028 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui2 it op: 5 56 wet to 0.000160>0 8 k = 0.0000 2.5002 2.5000 > . 00(32913r29s, egy 8.95: 0063 s1a4N828321783208 8 4.85ha D======= summary o14542859s, egy=1.957 154270944E+>00(01 10510eV) occ=1.0>029 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui2 it op: 5 56 wet to 0.000160>615 k = 0.00008 2.5002 2.5000 > . 1112906 6C.c) occ 3.5 ha D======= summary o,b816387eV) occ=1.020 154270944E+>00(01 10510eV) occ=1.0>030 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui2 it op: 5 56 wet to 0.000160>022 k = 0.-002 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>03V) occ=1.0>0 wet to 0.000 k>0 illoui2 illoui2 it op: 5 56 wet to 0.000160>0 k = 0.002 20.5004 2.5000 > . 0.18 97 8-5 042 154270944E+>00(01 10510eV) occ=1.0>03 329653434E-010(0/-898 to 0.0c=1.0>0 illoui2 illoui2 it op: 5 56 wet to 0.000160>0 k = 0.0000 20.5004 2.5000 > . 00(01 10510eV) occ=1.0>03 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui2 it op: 5 56 wet to 0.000160>0 k = 0.00008 2.5002 2.5000 > . 630 00264675811E+>00(3r2783bis, egy 0>41: 0063 s1a4N828323r226226eV egy 0>40ha D======= summary o23906359s, egy-6.50: 006188114E+>00(01 10510eV) occ=1.0>034 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui2 it op: 5 56 wet to 0.000160>0 k = 0.-002 2.5002 2.5000 > . 0 380499470E+>y o14532439s, egy=1.95: 006188114E+>00(01 10510eV) occ=1.0>035 329653434E-010(06 12209eV) occ=1.k>0 ill0>0 ill-ui2 it op: 5 56 wet to 0.000160>768ll-uin6 = 0.0054 02.5004 2.5000 > . 5k 87629s, egy 7.26: 450992011E+000(5103072i- ) occ=1.080 00264675811E+> 0.54272652eV) occ=1.477 154270944E+>00(01 10510eV) occ=1.0>036) occ=1.0>0 wet to 0.000 k>0 illoui0 illoui2 it op: 5 56 wet to 0.000160>615 k 0 zone s0000 2.5002 2.5000 > . 00(3291363is, egy 8.95: 0063 s1a4N828321783203 8 4.85ha D======= summary o14542909s, egy-1.957 154270944E+>00(01 10510eV) occ=1.0>037 329653434E-010(0/-898 to 0.0c=1.0>0 illoui0 illoui2 it op: 5 56 wet to 0.000160>0 k = 0.0002 2.5002 2.5000 > . 630 00264675811E+>00(3r27844is, egy 0>41: 0063 s1a4N828323r226536eV egy 0>40ha D======= summary o23906399s, egy-6.50: 006188114E+>00(01 10510eV) occ=1.0>038 329653434E-010(06 12209eV) occ=1.0>0 illoui0 illoui2 it op: 5 56 wet to 0.000160> illoui0 illoui-002 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>039 329653434E-010(06 12209eV) occ=1.0>0 illoui0 ill-ui2 it op: 5 56 wet to 0.000160>0 k = 0.0054 20.5004 2.5000 > . 00(2799373is, egy 7.0100046 2.500265-.-003262458866is, egy 6.691003-8.02 992011E+0 0.18 0879 8-5 037 154270944E+>00(01 10510eV) occ=1.0>040 329653434E-010(06 12209eV) occ=1.k>0 illoui0 ill-ui2 it op: 5 56 wet to 0.000160>615 k 0 zon00( 000 02.5004 2.5000 > . 0.54035912eV) occ=1.470 380499474E+>00(01 10510eV) occ=1.0>04V) occ=1.0>0 wet to 0.000 k>0 ill0>02 illoui2 it op: 5 56 wet to 0.000160>768ll-uin6 = 0.0002 2.5002 2.5000 > . 111290672C.c) occ 3.5 ha D======= summary o,b817507eV) occ=1.020 154270944E+>00(01 10510eV) occ=1.0>04 329653434E-010(0/-898 to 0.0c=1.0>0 ill0>02 illoui2 it op: 5 56 wet to 0.000160>0 -k = 0.-002 2.5002 2.5000 > . 0 380499470E+>y o14532479s, egy=1.95: 006188114E+>00(01 10510eV) occ=1.0>04 329653434E-010(06 12209eV) occ=1.0>0 illoui2 ill-ui2 it op: 5 56 wet to 0.000160>0 k = 0.0054 20.5004 2.5000 > . 00(2799397is, egy 7.0100046 2.500265-.-003262458872C.c) occ 6.691003-8.02 992011E+0 0.18 0879 8-5 037 154270944E+>00(01 10510eV) occ=1.0>044 329653434E-010(06 12209eV) occ=1.oui2 illoui ill-ui2 it op: 5 56 wet to 0.000160>0 k = 0. 000 2.5002 2.5000 > . 0 380499470E+>y o14532469s, egy=1.95: 006188114E+>00(01 10510eV) occ=1.0>045 329653434E-010(06 12209eV) occ=1.k>0 illoui ill-ui2 it op: 5 56 wet to 0.000160>0 k ==1.6524 2.5002 2.5000 > . 1112906809s, egy 3.5 ha D======= summary o,b817647eV) occ=1.020 154270944E+>00(01 10510eV) occ=1.0>046) occ=1.0>0 wet to 0.000 k>0 ill-ui illoui2 it op: 5 56 wet to 0.000160>022 k 3 = 0.0004 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>047 329653434E-010(0/-898 to 0.0c=1.0>0 illoui ill-ui2 it op: 5 56 wet to 0.000160>615 k = 0.n354 02.5004 2.5000 > . 5k 87319s, egy 7.26: 450992011E+000(5102978i- ) occ=1.080 00264675811E+> 0.54270582eV) occ=1.477 154270944E+>00(01 10510eV) occ=1.0>048 329653434E-010(06 12209eV) occ=1.0>0 illoui ill-ui2 it op: 5 56 wet to 0.000160>0 k = 0.0000 02.5004 2.5000 > . 0.54034702eV) occ=1.470 380499474E+>00(01 10510eV) occ=1.0>049 329653434E-010(06 12209eV) occ=1.0>0 illoui ill-ui2 it op: 5 56 wet to 0.00010>0 illoui ==1.6524 2.5002 2.5000 > . 11129068bis, egy 3.5 ha D======= summary o,b817007eV) occ=1.020 154270944E+>00(01 10510eV) occ=1.0>050 329653434E-010(06 12209eV) occ=1.k>0 illoui ill-ui2 it op: 5 56 wet to 0.00010>00 k = 0.7614 2.5002 2.5000 > . 00(17517 6is, egy 4.767 154270941E+>00(56849567eV) occ=1.5s: 402413137E+000(3482853 eV1p2 948 154270944E+>00(01 10510eV) occ=1.0>05V) occ=1.0>0 wet to 0.000 k>0 illoui illoui0 it op: 5 56 wet to 0.00010>00 k = 0.n354 2.5002 2.5000 > . 0 380499470E+>60>0 65156is, egy 4.2s: 388283270E+> 0.79642682eV) occ=1.067 154270944E+>00(01 10510eV) occ=1.0>05 329653434E-010(0/-898 to 0.0c=1.0>0 illoui illoui0 it op: 5 56 wet to 0.00010>0 illoui ==1.-002 2.5002 2.5000 > . 00(32913769s, egy 8.95: 0063 s1a4N828321783212 8 4.85ha D======= summary o14542809s, egy-1.957 154270944E+>00(01 10510eV) occ=1.0>05 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui0 it op: 5 56 wet to 0.000160>0 8 k =-0.0002 2.5002 2.5000 > . 1111=645bis, egy 1.011003-8.02 992011E+000(8 0 163 eV1p2 1.08: 388283270E+> 0.1337537C.c) occ=1.0>0 380499474E+>00(01 10510eV) occ=1.0>054 329653434E-010(06 12209eV) occ=1.0>0 illouin zone s0 it op: 5 56 wet to 0.000160>615 k = 0.0000 02.5004 2.5000 > . 0.54034452eV) occ=1.470 380499474E+>00(01 10510eV) occ=1.0>055 329653434E-010(06 12209eV) occ=1.k>0 ill0>0 illoui0 it op: 5 56 wet to 0.00010>0022 k = 0.002 2.5002 2.5000 > . 00(56512407eV) occ=1.5300046 2.500265-.-00,b2,b406427eV1p2 960 154270944E+>00(01 10510eV) occ=1.0>056) occ=1.0>0 wet to 0.000 k>0 illoui2 illoui0 it op: 5 56 wet to 0.00010>00 k ==1.-002 2.5002 2.5000 > . 00(32913749s, egy 8.95: 0063 s1a4N828321783210 8 4.85ha D======= summary o1454294C.c) occ=1.957 154270944E+>00(01 10510eV) occ=1.0>057 329653434E-010(0/-898 to 0.0c=1.0>0 illoui2 illoui0 it op: 5 56 wet to 0.00010>00 k = 0.0002 2.5002 2.5000 > . 630 00264675811E+>00(3r27845is, egy 0>41: 0063 s1a4N828323r226226eV egy 0>40ha D======= summary o2390636 8-6.50: 006188114E+>00(01 10510eV) occ=1.0>058 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui0 it op: 5 56 wet to 0.000160>0 k = 0.0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>059 329653434E-010(06 12209eV) occ=1.0>0 ill-ui2 illoui0 it op: 5 56 wet to 0.00010>00 -k = 0.002 2.5002 2.5000 > . 00(27993959s, egy 7.0100046 2.500265-.-00326245886 8 6.691003-8.02 992011E+0 0.18 0876 8-5 037 154270944E+>00(01 10510eV) occ=1.0>060 329653434E-010(06 12209eV) occ=1.k>0 ill-ui2 illoui0 it op: 5 56 wet to 0.00010>0768ll-uin6 = 0.0000 02.5004 2.5000 > . 0.54035610eV) occ=1.470 380499474E+>00(01 10510eV) occ=1.0>06V) occ=1.0>0 wet to 0.000 k>0 illoui0 illoui0 it op: 5 56 wet to 0.00010>0615 k 0 zon00(00008 2.5002 2.5000 > . 1111=6450is, egy 1.011003-8.02 992011E+000(8 0 084 eV1p2 1.08: 388283270E+> 0.13375469s, egy=1.0>0 380499474E+>00(01 10510eV) occ=1.0>06 329653434E-010(0/-898 to 0.0c=1.0>0 illoui0 illoui0 it op: 5 56 wet to 0.00010>00 k 0 zon00(0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>06 329653434E-010806 12209eV) occ=1.0>0 illoui0 illoui0 it op: 5 56 wet to 0.00010>0 illoui0 illoui0 it 2.5002 2.5000 > . 1=001ui0 iiiiiiiiiiiii 0= 1to 0.0001ui0 iiiiiiiiiiiii 0= = = Writing Crysofslographic Inform11 C2 File:./perm5/diamondfcc555.opt.cifa4N8- cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm5/diamondfcc.movecs== = Timing -.9 cput16((== secondsa4Nprologu ct1nn:1/-1819519s,V) oma== loopct1nn:1/-1127909s,V) oepilogu ct1nn:1/-348245 s ofselectt1nn:1/-3295:59s,V) ocput16(/0000nn:1/-4,b8077eV) ( 26 eval1015o 1s, 11 linesearches) ==T16((0p5o 1doing s ofselectt11110000) oFFTs nn:1/-733463 eV1p326282101i- dot products nn:1/-18:757 1/-7182982eV geodesic nn:1/-179811 1/-691581i- ffm_dgemm nn:1/-iiiiii :1/-iiiiii fmf_dgemm nn:1/-iiiiii :1/-iiiiii m_diag 1 ize nn:1/-iiiiii :1/-iiiiii N8- m_tredq nn:1/-iiiiii :1/-iiiiii N8- m_getdiags nn:1/-iiiiii :1/-iiiiii N8- m_tqliq nn:1/-iiiiii :1/-iiiiii N8- m_965srt nn:1/-iiiiii :1/-iiiiii exchange 0 e015o 10 nn:1/-889132i- ) 1/-3419740eV lo55000seudopot5o ials nn:1/-1330387eV30,b25116839- 5 2 non-lo55000seudopot5o ials nn:1/-08:421 eV1p32620>0082eV al pot5o ials nn:1/-2229452eV2:1/-8574822eV4 exc-corrocceracto 10 nn:1/-278:872eV2:1/-1071872eV structure factors nn:1/-3 7178i- 2:1/-145069i- phase factors nn:1/-iiiiii :1/-iiiiii masking and packing nn:1/-731535i- ) 326281359i- queu fft nn:1/-564679 0(000184 eV1 queu fft (seS. V) nn:1/-326971 1/-1257582eV) queu fft (message passing)nn:1/-21 908 1/-811184 eV HFX pot5o ial nn:1/-iiiiii :1/-iiiiii qmmm LJ nn:1/-iiiiii :1/-iiiiii qmmm residual Q nn:1/-iiiiii :1/-iiiiii 11E+0,4E807JOB COMPLET= ddddd* tolerance ok. i10raion ert1Line search: 11E+0,0000=06188 grad=-2.0D- 5 hess=0611D- 4t o 1055 E2 - 1.11=657 mode=bracket1= new,0000=0/-i9 predicted o 1055 E2 - 1.11=745 wet to 0.eeeeeeee11E2 22222S000 0 6) occ to 0.eeeeeeee11 wet to 0................Geometry "geometry" -> "geometry" wet to 0................eeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeee11 Output coord1111es(== angstroms (s550e byc=1.889725989 s convert s a.u.) wNo Tag C age X..............Y..............Z .eeee.eeeeeeeeeeeeeeee eeeeeeeeee eeeeeeeeeeeeee eeeeeeeeeeeeee eeeeeeeeeeeeee wet1 Cto 0................6-iiii.....ui0 iiiiii.....ui0 iiiiii.....ui0 iiiiii wet2 Cto 0................6-iiii.....ui7230067) 1.2s:28199.....ui5112442 wet tLattice P ff to wet teeeeeeeeeeeeeeeeee1 wet tlattice vectors == angstroms (s550e byc=1.889725989 s convert s a.u.) wwwwwa1000101.067 1.2s3...ui0 1 0 11E2 a200010>0 10101.503...ui0 1 0 11E2 a300010>0723 1.2s3...2.043 0 11E2 a=0015o701.503.b=015o701.503.c=0015o701.503 11E2 alpha=>059.938 beta=>059.938 gamma=>059.938 11E2 omega=0015 1.1 wwwwwrecipro5500lattice vectors == a.u. wwwwwb1000101.535 = 0.768...ui0 i 0 11E2 b2000160> 10101-3290160> 100 11E2 b3000160>543 160>543 101-62800 1 11E2 Atomic Mass wet teeeeeeeeeee1 wet tCto 0.............122iiiiii wet to 0.********************************************************** wet to 0.*to 0....................................................* wet to 0.*to 0...............NWPWeBANDtC5111015o 10...............* wet to 0.*to 0....................................................* wet to 0.*to[(10 in eg 100 ou/Stiefel manifold implem5o 15o 1)]..* wet to 0.*to 0....................................................* wet to 0.*toooooooo[wNorthWest C emistry implem5o 15o 1 ].........* wet to 0.*toooooooo...............................................* wet to 0.*toooooooooooooooverso 1 #1.1illou1/31/03................* wet to 0.*tooooooooooooooo........................................* wet to 0.*toA00seudopot5o ial plane-task band structure program...* wet to 0.*towithE+>00(01 10510eVsampling for optimizing crysofss, * wet to 0.*toslabs, and polymers.RT 1velop egbycEric J. Bylaska....* wet to 0.*to, Edoardo Apra, and Patrick Nichols JIT.......* wet to 0.*tooooooooooooooo........................................* wet to 0.********************************************************** wet 4E807JOB ==== = ddddddd* tolerance ok. i10raion ert11111111111051111= -.3 -.3 ==put data 1051111= -.3 -.3-.3 -.391+>00(ioun Z10eVVectors do not match! 0seudopot5o ial is not 0 ectly form11ted: C.cppooooo........................................ 0seudopot5o ial is not 0 ectly form11tedeeebaegb>00(ioun 510e: C.cppooooo........................................ G o 111ed form11ted_filename: ./perm5/C.cpp cError reading psi - baegunitcell N8- Ignored if th fo0(0wing 0 ff to is set N8- set nwpw:psi_nolattice .true. cError reading psi - baegunitcell N8- Ignored if th fo0(0wing 0 ff to is set N8- set nwpw:psi_nolattice .true. cError reading psi - baegunitcell N8- Ignored if th fo0(0wing 0 ff to is set N8- set nwpw:psi_nolattice .true. ==put psi filename:./perm5/diamondfcc.movecs= Fixed i 1 posi5o 1s=1.0>) = number of0pro5essors used:...............4 pro5essor grid...........:.0>) x.0>) x.0>4 p fllel mapping :.........hilbert op5o 1s= 11E2 bound0ry condi5o 1s0.00periodic (verso 13)911E2 electr 1 ==== = restricted911E2 exchange- 0 e015o 10= PBE96 (White and Bird) 0 ff to iz15o 1 elem5o s ==volved in th clu000r= 11E2 1:tCto 0. 0 c age: 4.0 tlmax=2 wet to 0....comm5o 11 :.P ff to ized (J.Phys.C em., vol510 , 0 ge 6966) Hamma1 psp wet to 0....0seudpot5o ial type nn:1/ wet to 0....highest ang101r.comp10ent nn:12 wet to 0....lo55000ot5o ial used nn:12 wet to 0....number of0non-lo55000rojec5o 1s=1.04 wet to 0....cutoff.0001ui8 illoui85illoui85i s ofsec age: ..ui0 i atomic comp1si5o 1= 11E2 C nn:2 = number of0electr 1 ==== up5 E2 4.0 ==== down5 E2 4.0 (fourier space)= number of0.5002 s=1.==== up5 E2 E2 4 ==== down5 E2 E2 4 (fourier space)= supercell= 11E2 lattice:....a1000104.09 = 2.368...ui0 200 11E2 a200010>0 30104.731...ui0 200 11E2 a3000101.367 2.368...3.86100 11E2 recipro550:wb1000101.535 = 0. 10160>543 0 11E2 b2000160>768...1-3290160>543 0 11E2 b300010>0 ill60> 10101-62800 11E2 lattice:....a=0104.731....b=0154.731.....c=0014.731 11E2 alpha=>059.938 beta=>059.938 gamma=>059.938 11E2 volume :.......74.8 11E2 ewald sum005o 1=.cut radius5 E2 3.0 and 8 11E2 madelung=06179174674 1b>00(01 10510e= 11E2 number of0510eV) occs=1.0>63 11E2 29653434EE-010( ks00 k>0 illoui illoui il>, k00010>00 k k 000811E2 29653434EE-010( ks00 k>0 illouin zone sn zl>, k00010>00 illoui k 3250811E2 29653434EE-010( ks00 k>00 illouin zone sn zl>, k0001->00 k k 4340811E2 29653434EE-010( ks00 0>0 illouin zone sn zl>, k0001->0614 k k 0000 11E2 29653434EE-010( ks00 0>0 illoui illoui il>, k0001=1.02 k 0 = 0.6510811E2 29653434EE-010( ks00 k>0 illoui2 illoui il>, k00010>046illoui265 k 3250811E2 29653434EE-010( ks00 k>0 illoui2 illoui il>, k00010>00 k 5 k 4340811E2 29653434EE-010( ks00 k>00 illoui2 illoui il>, k000160>0 k = 0.0000 11E2 29653434EE-010( ks00 0>0 illoui2 illoui il>, k000160>0 k = 0.6510811E2 29653434EE-010( ks00 ->0 illoui2 illoui il>, k0001 0.768...ui = 0.7600811E2 29653434EE-010( ks00 k>0 illoui0 illoui il>, k00010>0614 k 0 illoui 340811E2 29653434EE-010( ks00 k>0 illoui0 illoui il>, k00010>00 k 0 illoui 000 11E2 29653434EE-010( ks00 k 0 illoui0 illoui il>, k00010>00 illoui0 illoui6510811E2 29653434EE-010( ks00 ->0 illoui0 illoui il>, k0001->00 k 0 illoui7600811E2 29653434EE-010( ks00 k>0 illoui0 ill-ui il>, k00010>0614 k 0 ill-0.0080811E2 29653434EE-010( ks00 k>0 ill-ui2 illoui il>, k00010>0767 -k = 0.0000 11E2 29653434EE-010( ks00 k>0 ill-ui2 illoui il>, k00010>046ill-k = 0.6510811E2 29653434EE-010( ks00 k 0 ill-0.2 illoui il>, k00010>00 -ui = 0.7600811E2 29653434EE-010( ks00 k>0 illoui2 ill-ui il>, k00010>00 4 5k =00(0680811E2 29653434EE-010( ks00 k>0 illoui2 ill-ui il>, k00010>046illoui26 ==1.0>00811E2 29653434EE-010( ks00 k>0 ill0>0 illoui il>, k00010>002 -k 0 = 0.6510811E2 29653434EE-010( ks00 k>0 ill0>0 illoui il>, k00010>0614 -k 0 = 0.7600811E2 29653434EE-010( ks00 k>00 illouin zon-ui il>, k0001->00 k = 0.0080811E2 29653434EE-010( ks00 k>02 illoui ill-ui il>, k00010>00 illoui 2 ==1.0>00811E2 29653434EE-010( ks00 k>0 illoui ill-ui il>, k00010>00 k = 1.0860811E2 29653434EE-010( ks00 k>0 illoui illk>02 il>, k00010>00 k 00(0000 11E2 29653434EE-010( ks00 k>02 illoui illk>02 il>, k00010>00 illoui k 0000811E2 29653434EE-010( ks00 k>00 illouin zonk>02 il>, k0001->00 k k 1080811E2 29653434EE-010( ks00 0>0 illouin zone s2 il>, k0001->0614 k = 0.0000811E2 29653434EE-010( ks00 0>0 illoui illk>02 il>, k0001=1.02 k 0 = 0.-002 11E2 29653434EE-010( ks00 k>0 illoui2 illk>02 il>, k00010>046illoui265 k 0000811E2 29653434EE-010( ks00 k>0 illoui2 illoui2 il>, k00010>00 k = 0.0080811E2 29653434EE-010( ks00 k>00 illoui2 illoui2 il>, k0001=1.0 k = 0.0000811E2 29653434EE-010( ks00 0>0 illoui2 illoui2 il>, k0001=1.0 k = 0.-002 11E2 29653434EE-010( ks00 k>0 ill-00 ill-ui2 il>, k00010>0768ll-uin6 = 0.0040811E2 29653434EE-010( ks00 k>0 illoui0 illoui2 il>, k00010>0614 k 0 illoui0080811E2 29653434EE-010( ks00 k>0 illoui0 illoui2 il>, k00010>00 k 0 illoui 000811E2 29653434EE-010( ks00 k>00 illoui0 illoui2 il>, k00010>00 illoui0 illoui-002 11E2 29653434EE-010( ks00 k>0 illoui0 ill-ui2 il>, k00010>00 k 0 ill 0.0040811E2 29653434EE-010( ks00 k>0 illoui0 ill-ui2 il>, k00010>0614 k 0 ill-0.0000 11E2 29653434EE-010( ks00 k>0 ill0>02 illoui2 il>, k00010>0767 -k = 0. 000811E2 29653434EE-010( ks00 k>0 ill0>02 illoui2 il>, k00010>046ill-k = 0.-002 11E2 29653434EE-010( ks00 k>00 illoui2 ill-ui2 il>, k0001=1.0 k = 0.0040811E2 29653434EE-010( ks00 k>02 illoui ill-ui2 il>, k00010>00 k =-0.0000 11E2 29653434EE-010( ks00 k>0 illoui ill-ui2 il>, k00010>046illoui26 ==1.6510811E2 29653434EE-010( ks00 k>0 ill-ui illk>02 il>, k00010>002 -k 0 = 0.-002 11E2 29653434EE-010( ks00 0>0 illoui ill-ui2 il>, k0001->0614 k = 0.0040811E2 29653434EE-010( ks00 k>00 illouin zon-ui2 il>, k0001->00 k 2 =-0.0000 11E2 29653434EE-010( ks00 k>0 illoui ill-ui2 il>, k00010>00 illoui 2 ==1.6510811E2 29653434EE-010( ks00 k>0 illoui ill-ui2 il>, k00010>00 k 00(7600811E2 29653434EE-010( ks00 k>0 illoui illoui0 il>, k00010>00 k 00(0040811E2 29653434EE-010( ks00 k>02 illoui illoui0 il>, k00010>00 illoui -0.-002 11E2 29653434EE-010( ks00 k>00 illoui illoui0 il>, k0001->00 k 2 =-0.0000811E2 29653434EE-010( ks00 0>0 illoui illoui0 il>, k0001->0614 k = 0.0000 11E2 29653434EE-010( ks00 k>0 ill0>0 illoui0 il>, k00010>002 -k 0 = 0.0000811E2 29653434EE-010( ks00 k>0 illoui2 illoui0 il>, k00010>046illoui26 ==1.-002 11E2 29653434EE-010( ks00 k>0 illoui2 illoui0 il>, k00010>00 k =-0. 000811E2 29653434EE-010( ks00 k>00 illoui2 illoui0 il>, k000160>0 k = 0.0000 11E2 29653434EE-010( ks00 k>0 ill-ui2 illoui0 il>, k00010>046 -k = 0.002 11E2 29653434EE-010( ks00 k>0 ill0>02 illoui0 il>, k00010>0767 -k = 0.0000 11E2 29653434EE-010( ks00 k>0 ill0>00 illoui0 il>, k00010>0614 k 0 ill-0. 000811E2 29653434EE-010( ks00 k>0 illoui0 illoui0 il>, k00010>00 k 0 zon00(0000 11E2 29653434EE-01 8 ks00 k>00 illoui0 illoui0 il>, k00010>00 illoui0 illoui0 i0 1compu 15o 1al grids= 11E2 density1E2 cutoff= 7ui0 illff434E16x4E16x4E16( 1875 tasks 1875 per task)911E2 taskfnc 1 cutoff= 35i0 illff434E16x4E16x4E16( 745 tasks 745 per task)911E2 taskfnc 2 cutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task)911E2 taskfnc 3 cutoff= 35i0 illff434E16x4E16x4E16( 749 tasks 749 per task)911E2 taskfnc 4 cutoff= 35i0 illff434E16x4E16x4E16( 736 tasks 736 per task)911E2 taskfnc 5 cutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task)911E2 taskfnc 6 cutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task)911E2 taskfnc 7 cutoff= 35i0 illff434E16x4E16x4E16( 734 tasks 734 per task)911E2 taskfnc 8 cutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task)911E2 taskfnc 9 cutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task)911E2 taskfnc 10 cutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task)911E2 taskfnc 11 cutoff= 35i0 illff434E16x4E16x4E16( 749 tasks 749 per task)911E2 taskfnc 12 cutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task)911E2 taskfnc 13 cutoff= 35i0 illff434E16x4E16x4E16( 745 tasks 745 per task)911E2 taskfnc 14 cutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task)911E2 taskfnc 15 cutoff= 35i0 illff434E16x4E16x4E16( 736 tasks 736 per task)911E2 taskfnc 16 cutoff= 35i0 illff434E16x4E16x4E16( 736 tasks 736 per task)911E2 taskfnc 17 cutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task)911E2 taskfnc 18 cutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task)911E2 taskfnc 19 cutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task)911E2 taskfnc 20 cutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task)911E2 taskfnc 21 cutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task)911E2 taskfnc 22 cutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task)911E2 taskfnc 23 cutoff= 35i0 illff434E16x4E16x4E16( 736 tasks 736 per task)911E2 taskfnc 24 cutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task)911E2 taskfnc 25 cutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task)911E2 taskfnc 26 cutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task)911E2 taskfnc 27 cutoff= 35i0 illff434E16x4E16x4E16( 734 tasks 734 per task)911E2 taskfnc 28 cutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task)911E2 taskfnc 29 cutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task)911E2 taskfnc 30 cutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task)911E2 taskfnc 31 cutoff= 35i0 illff434E16x4E16x4E16( 734 tasks 734 per task)911E2 taskfnc 32 cutoff= 35i0 illff434E16x4E16x4E16( 733 tasks 733 per task)911E2 taskfnc 33 cutoff= 35i0 illff434E16x4E16x4E16( 745 tasks 745 per task)911E2 taskfnc 34 cutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task)911E2 taskfnc 35 cutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task)911E2 taskfnc 36 cutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task)911E2 taskfnc 37 cutoff= 35i0 illff434E16x4E16x4E16( 745 tasks 745 per task)911E2 taskfnc 38 cutoff= 35i0 illff434E16x4E16x4E16( 733 tasks 733 per task)911E2 taskfnc 39 cutoff= 35i0 illff434E16x4E16x4E16( 734 tasks 734 per task)911E2 taskfnc 40 cutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task)911E2 taskfnc 41 cutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task)911E2 taskfnc 42 cutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task)911E2 taskfnc 43 cutoff= 35i0 illff434E16x4E16x4E16( 734 tasks 734 per task)911E2 taskfnc 44 cutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task)911E2 taskfnc 45 cutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task)911E2 taskfnc 46 cutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task)911E2 taskfnc 47 cutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task)911E2 taskfnc 48 cutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task)911E2 taskfnc 49 cutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task)911E2 taskfnc 50 cutoff= 35i0 illff434E16x4E16x4E16( 736 tasks 736 per task)911E2 taskfnc 51 cutoff= 35i0 illff434E16x4E16x4E16( 749 tasks 749 per task)911E2 taskfnc 52 cutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task)911E2 taskfnc 53 cutoff= 35i0 illff434E16x4E16x4E16( 745 tasks 745 per task)911E2 taskfnc 54 cutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task)911E2 taskfnc 55 cutoff= 35i0 illff434E16x4E16x4E16( 736 tasks 736 per task)911E2 taskfnc 56 cutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task)911E2 taskfnc 57 cutoff= 35i0 illff434E16x4E16x4E16( 745 tasks 745 per task)911E2 taskfnc 58 cutoff= 35i0 illff434E16x4E16x4E16( 733 tasks 733 per task)911E2 taskfnc 59 cutoff= 35i0 illff434E16x4E16x4E16( 734 tasks 734 per task)911E2 taskfnc 60 cutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task)911E2 taskfnc 61 cutoff= 35i0 illff434E16x4E16x4E16( 745 tasks 745 per task)911E2 taskfnc 62 cutoff= 35i0 illff434E16x4E16x4E16( 733 tasks 733 per task)911E2 taskfnc 63 cutoff= 35i0 illff434E16x4E16x4E16( 725 tasks 725 per task)9 techni55000 ff to = 11E2 t16((0000=0000005.8000000ficticious mass5 E400000./ wet ttolerance=.1007eV6 ( o 105) 0.1007eV6 (density)911E2 maximum icera5o 1s0=000010 ilocc=10 ino 10010 out 10) == =t o 1051c5111015o 10= wet to 0. -.3 -.3 10 in eg 100 oun lmbfgs icera5o 1 3-.3 -.39111114E807ITERATION ==== = d* tolerance ok. i11raion ert1111icer JITEo 105111111111DeltaE1111111DeltaRho weteeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeee wet t1illo1111111=74603 2llo11159632i- k 8399- 5 2 2illo1111111=74606 2llo11134014i- k 52195E-1/ w***ttolerance ok.1111icera5o 1 cer11111ed.9111114E807ITERATION END= ddd* tolerance ok. i12raion ert wet to 0. -.3 -.33 -.3 sum00ry of0results 1= -.3 -.3-.3 -.391= number of0electr 1 ==== up5 E2 4.0 0 illdown5 E2 4.0 0 ilore500space)= s ofselect o 10511111111111111=74606 2l(llo11157024is,1/o 1) s ofse.5002 2.5000ynn:1/-13s:870353 1p2 b2,b8229s, /electr 1) al ct o 10511111110>005763235649s, egy k 394bis, /electr 1) exc- 0 ct o 10511111111113583657154 1p2 0.0959bis, /electr 1) exc-corrct o 10511111111111288873037 2l(llo111644449s,1/o 1) K.S. kinetict o 1051nn:1/-8231971052 1p2 b2205809s,1/electr 1) K.S. V_lct o 10511111111111553791468 2l(llo11138845is,1/electr 1) K.S. V_nlt o 105111111111110168354029s, egy 0.2s421 eV1/electr 1) K.S. V_H alt o 10511nn:1/-1915264713 1p2 b2478829s, /electr 1) K.S. V_xct o 10511111111114672403463 1p2 0.11681is,1/electr 1) K.S. V_sot o 10511111110>000000000009s, egy k 000009s, /electr 1) ViS. V Coefficient 11111122347912629s,1-4E+>00(01 10510eV) occ=1.0>0 V) occ=1.0>0 wet to 0.000 k>0 illoui illoui it op: 5 56 wet to 0.000160>0 k k 0008 2.5002 2.5000 > . 971003-8.02 992011E+000(113161bis, egy 0>971003-8.02 992011E+000(78494b1 eV1p2 1.03: 0063 s1a4N82 0.13s35729s, egy=1.080 154270944E+>00(01 10510eV) occ=1.0>0 329653434E-010(0/-898 to 0.0c=1.0>0 illoui illoui it op: 5 56 wet to 0.000160>0 illoui k 32508 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>0 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui it op: 5 56 wet to 0.0001->00 k k 43408 2.5002 2.5000 > . 11154465bis, egy640 0003-8.02 992011E+0 0.00858947eV) occ=20 ia D======= su4E+>00(01 10510eV) occ=1.0>0 4 329653434E-010(06 12209eV) occ=1.0>0 illouin zone s it op: 5 56 wet to 0.0001->0614 k k 0000 2.5002 2.5000 > . 00(3313s307eV) occ=0>90ha D======= su4E+>00(01 10510eV) occ=1.0>0 5 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui it op: 5 56 wet to 0.000160>02 k 0 = 0.6510802.5004 2.5000 > . 0.56316610eV) occ=1.532 154270944E+>00(01 10510eV) occ=1.0>0 6) occ=1.0>0 wet to 0.000 k>0 illoui2 illoui it op: 5 56 wet to 0.000160>46illoui265 k 32508 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>0 7 329653434E-010(0/-898 to 0.0c=1.0>0 illoui2 illoui it op: 5 56 wet to 0.000160>0 k 5 k 43408 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>0 8 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui it op: 5 56 wet to 0.000160>0 k = 0.0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>0 9 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui it op: 5 56 wet to 0.000160>0 k = 0.6510802.5004 2.5000 > . 0500046 2.500265-4E+>00(01 10510eV) occ=1.0>010 329653434E-010(06 12209eV) occ=1.->0 illoui2 illoui it op: 5 56 wet to 0.000160>768...ui = 0.7600802.5004 2.5000 > . 111277050is, egy 3.47: 006188111E+> 0.3567326i- ) occ60>071003-8.02 992014E+>00(01 10510eV) occ=1.0>01V) occ=1.0>0 wet to 0.000 k>0 illoui0 illoui it op: 5 56 wet to 0.000160>614 k 0 illoui 3408 2.5002 2.5000 > . 111544611is, egy640 0003-8.02 992011E+0 0.00861717eV) occ=20 ia D======= su4E+>00(01 10510eV) occ=1.0>01 329653434E-010(0/-898 to 0.0c=1.0>0 illoui0 illoui it op: 5 56 wet to 0.000160>0 k 0 illoui 000 2.5002 2.5000 > . 113270888is, egy 8.901003-8.02 992011E+000(1766614is, egy 4.80: 402413137E+0y o1464:91 8-1.98: 0063 s1a4E+>00(01 10510eV) occ=1.0>01 329653434E-010(06 12209eV) occ=1.0>0 illoui0 illoui it op: 5 56 wet to 0.000160> illoui0 illoui6510802.5004 2.5000 > . 95: 0063 s1a4N8283240249356eV egy 0>95: 450992011E+000(7891689 eV1p2 1.0s: 402413137E+0 0.13484969s, egy=1.069 0063 s1a4E+>00(01 10510eV) occ=1.0>014 329653434E-010(06 12209eV) occ=1.0>0 illoui0 illoui it op: 5 56 wet to 0.0001->00 k 0 illoui7600802.5004 2.5000 > . 00(4969641i- ) occ=1.05ha D======= summary o5545369i- ) occ=1.500 00264675814E+>00(01 10510eV) occ=1.0>015 329653434E-010(06 12209eV) occ=1.k>0 illoui0 ill-ui it op: 5 56 wet to 0.000160>614 k 0 ill 0.00808 2.5002 2.5000 > . 00(1741858 8 4.7>0 380499470E+>60>54931557- ) occ=1.49: 006188111E+>00(33749187eV) occ=0>9100046 2.500265-4E+>00(01 10510eV) occ=1.0>016) occ=1.0>0 wet to 0.000 k>0 ill-ui2 illoui it op: 5 56 wet to 0.000160>767 -k = 0.0000 2.5002 2.5000 > . 00(33131707eV) occ=0>90ha D======= su4E+>00(01 10510eV) occ=1.0>017 329653434E-010(0/-898 to 0.0c=1.0>0 ill-ui2 illoui it op: 5 56 wet to 0.000160>46ill-k = 0.6510802.5004 2.5000 > . 0500046 2.500265-4E+>00(01 10510eV) occ=1.0>018 329653434E-010(06 12209eV) occ=1.0>0 ill-ui2 illoui it op: 5 56 wet to 0.000160>0 -ui = 0.7600802.5004 2.5000 > . 00(4969806i- ) occ=1.05ha D======= summary o5545493i- ) occ=1.500 00264675814E+>00(01 10510eV) occ=1.0>019 329653434E-010(06 12209eV) occ=1.0>0 illoui2 ill-ui it op: 5 56 wet to 0.000160>0 4 5k =00(0680802.5004 2.5000 > . 00(01 10510eV) occ=1.0>020 329653434E-010(06 12209eV) occ=1.k>0 illoui2 ill-ui it op: 5 56 wet to 0.000160>46illoui26 ==1.0>00802.5004 2.5000 > . 111277059is, egy 3.47: 006188111E+> 0.3567331i- ) occ60>071003-8.02 992014E+>00(01 10510eV) occ=1.0>02V) occ=1.0>0 wet to 0.000 k>0 ill0>0 illoui it op: 5 56 wet to 0.00010>002 -k 0 = 0.6510802.5004 2.5000 > . 00(49756027eV) occ=1.3s: 388283270E+> 0.56316452eV) occ=1.532 154270944E+>00(01 10510eV) occ=1.0>02 329653434E-010(0/-898 to 0.0c=1.0>0 ill0>0 illoui it op: 5 56 wet to 0.00010>0614 -k 0 = 0.7600802.5004 2.5000 > . 111916151 8 5.21: 388283270E+> 111277050is, egy 3.47: 006188111E+> 0.3567198i- ) occ60>071003-8.02 992014E+>00(01 10510eV) occ=1.0>02 329653434E-010(06 12209eV) occ=1.0>0 illoui ill-ui it op: 5 56 wet to 0.0001->00 k 2 =-0.00808 2.5002 2.5000 > . 00(17418409s, egy 4.7>0 380499470E+>60>54935997- ) occ=1.49: 006188111E+>00(33750b1 eV1p2 0>9100046 2.500265-4E+>00(01 10510eV) occ=1.0>024 329653434E-010(06 12209eV) occ=1.oui2 illoui ill-ui it op: 5 56 wet to 0.000160>0 illoui 2 ==1.0>00802.5004 2.5000 > . 11191618 8 5.21: 388283270E+> 111277066is, egy 3.47: 006188111E+> 0.3567144i- ) occ60>071003-8.02 992014E+>00(01 10510eV) occ=1.0>025 329653434E-010(06 12209eV) occ=1.k>0 illoui ill-ui it op: 5 56 wet to 0.000160>0 k = 1.0860802.5004 2.5000 > . 0.56316972eV) occ=1.532 154270944E+>00(01 10510eV) occ=1.0>026) occ=1.0>0 wet to 0.000 k>0 illoui illoui2 it op: 5 56 wet to 0.000160>0 k 00(0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>027 329653434E-010(0/-898 to 0.0c=1.0>0 illoui illoui2 it op: 5 56 wet to 0.000160>0 illoui k 00008 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>028 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui2 it op: 5 56 wet to 0.0001->00 k k 00808 2.5002 2.5000 > . 113270932is, egy 8.901003-8.02 992011E+000(176658bis, egy64080: 402413137E+0y o1464:84C.c) occ=1.98: 0063 s1a4E+>00(01 10510eV) occ=1.0>029 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui2 it op: 5 56 wet to 0.0001->0614 k = 0.0000802.5004 2.5000 > . 0500046 2.500265-4E+>00(01 10510eV) occ=1.0>030 329653434E-010(06 12209eV) occ=1.->0 illoui illoui2 it op: 5 56 wet to 0.0001->002 k 0 = 0.-002 02.5004 2.5000 > . 111916165 8 5.21: 388283270E+> 111277061is, egy 3.47: 006188111E+> 0.35670107eV) occ60>071003-8.02 992014E+>00(01 10510eV) occ=1.0>03V) occ=1.0>0 wet to 0.000 k>0 illoui2 illoui2 it op: 5 56 wet to 0.000160>46illoui265 k 00008 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>03 329653434E-010(0/-898 to 0.0c=1.0>0 illoui2 illoui2 it op: 5 56 wet to 0.000160>0 k = 0.00808 2.5002 2.5000 > . 00(4505977 8122280 00264675811E+>00(3201849is, egy 8.710003-8.02 992011E+0 0.2sb633bis, egy=6>90ha D======= su4E+>00(01 10510eV) occ=1.0>03 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui2 it op: 5 56 wet to 0.000160>0 k = 0.0002 2.5002 2.5000 > . 57: 450992011E+000(380:042is, egy 0>360 380499470E+>60>3801954 8 1134: 0063 s1a4N82 0.23985469s, egy=6.527 154270944E+>00(01 10510eV) occ=1.0>034 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui2 it op: 5 56 wet to 0.000160>0 k = 0.-002 2.5002 2.5000 > . 113273551is, egy 8.9000046 2.500265-.-003261761656is, egy 4.79: 388283270E+> 0.146358bis, egy=1.980 154270944E+>00(01 10510eV) occ=1.0>035 329653434E-010(06 12209eV) occ=1.k>0 ill0>0 ill-ui2 it op: 5 56 wet to 0.000160>768ll-uin6 = 0.0040802.5004 2.5000 > . 00(01 10510eV) occ=1.0>036) occ=1.0>0 wet to 0.000 k>0 illoui0 illoui2 it op: 5 56 wet to 0.000160>614 k 0 illoui00808 2.5002 2.5000 > . 113270888is, egy 8.901003-8.02 992011E+000(1766613is, egy64080: 402413137E+0y o1464:93C.c) occ=1.98: 0063 s1a4E+>00(01 10510eV) occ=1.0>037 329653434E-010(0/-898 to 0.0c=1.0>0 illoui0 illoui2 it op: 5 56 wet to 0.000160>0 k 0 illoui 0008 2.5002 2.5000 > . 57: 450992011E+000(380:07bis, egy 0>360 380499470E+>60>3801968 8 1134: 0063 s1a4N82 0.2398554 8=6.527 154270944E+>00(01 10510eV) occ=1.0>038 329653434E-010(06 12209eV) occ=1.0>0 illoui0 illoui2 it op: 5 56 wet to 0.000160> illoui0 illoui-002 2.5002 2.5000 > . 00(4502211is, egy1222700046 2.500265-.-003263209047 8 8.732 154270944N82 0.2535215 8-6.890 00264675814E+>00(01 10510eV) occ=1.0>039 329653434E-010(06 12209eV) occ=1.0>0 illoui0 ill-ui2 it op: 5 56 wet to 0.000160>0 k 0 ill 0.00408 2.5002 2.5000 > . y o1860099 8-5 06ha D======= su4E+>00(01 10510eV) occ=1.0>040 329653434E-010(06 12209eV) occ=1.k>0 illoui0 ill-ui2 it op: 5 56 wet to 0.000160>614 k 0 ill-0.0000 02.5004 2.5000 > . 00(4969638i- ) occ=1.05ha D======= summary o5545402i- ) occ=1.500 00264675814E+>00(01 10510eV) occ=1.0>04V) occ=1.0>0 wet to 0.000 k>0 ill0>02 illoui2 it op: 5 56 wet to 0.000160>767 -k = 0. 000802.5004 2.5000 > . 0500046 2.500265-4E+>00(01 10510eV) occ=1.0>04 329653434E-010(0/-898 to 0.0c=1.0>0 ill0>02 illoui2 it op: 5 56 wet to 0.000160>46ill-k = 0.-002 2.5002 2.5000 > . 113273517is, egy 8.9000046 2.500265-.-003261761656is, egy 4.79: 388283270E+> 0.14636009s, egy=1.980 154270944E+>00(01 10510eV) occ=1.0>04 329653434E-010(06 12209eV) occ=1.0>0 illoui2 ill-ui2 it op: 5 56 wet to 0.000160>0 k = 0.00408 2.5002 2.5000 > . y o1860110(0.00662-5 06ha D======= su4E+>00(01 10510eV) occ=1.0>044 329653434E-010(06 12209eV) occ=1.oui2 illoui ill-ui2 it op: 5 56 wet to 0.000160>0 k =-0.0000 2.5002 2.5000 > . 113273577is, egy 8.9000046 2.500265-.-003261761651is, egy 4.79: 388283270E+> 0.14635709s, egy=1.980 154270944E+>00(01 10510eV) occ=1.0>045 329653434E-010(06 12209eV) occ=1.k>0 illoui ill-ui2 it op: 5 56 wet to 0.000160>46illoui26 ==1.6510802.5004 2.5000 > . 0500046 2.500265-4E+>00(01 10510eV) occ=1.0>046) occ=1.0>0 wet to 0.000 k>0 ill-ui illoui2 it op: 5 56 wet to 0.000160>02 -k 0 = 0.-002 02.5004 2.5000 > . 111916142 8 5.21: 388283270E+> 111277055is, egy 3.47: 006188111E+> 0.35670707eV) occ60>071003-8.02 992014E+>00(01 10510eV) occ=1.0>047 329653434E-010(0/-898 to 0.0c=1.0>0 illoui ill-ui2 it op: 5 56 wet to 0.000160>614 k = 0.0040802.5004 2.5000 > . 00(26500309s, egy 7.211003-8.02 992011E+000(1982489i- ) occ=1.05: 0063 s1a4N82y o55699232eV) occ=1.51: 0063 s1a4E+>00(01 10510eV) occ=1.0>048 329653434E-010(06 12209eV) occ=1.0>0 illoui ill-ui2 it op: 5 56 wet to 0.000160>0 k 2 =-0.0000 02.5004 2.5000 > . 00(4969788i- ) occ=1.05ha D======= summary o55456610eV) occ=1.500 00264675814E+>00(01 10510eV) occ=1.0>049 329653434E-010(06 12209eV) occ=1.0>0 illoui ill-ui2 it op: 5 56 wet to 0.00010>0 illoui 2 ==1.6510802.5004 2.5000 > . 0500046 2.500265-4E+>00(01 10510eV) occ=1.0>050 329653434E-010(06 12209eV) occ=1.k>0 illoui ill-ui2 it op: 5 56 wet to 0.00010>00 k 00(76008 2.5002 2.5000 > . 00(33137177eV) occ=0>90ha D======= su4E+>00(01 10510eV) occ=1.0>05V) occ=1.0>0 wet to 0.000 k>0 illoui illoui0 it op: 5 56 wet to 0.00010>00 k 00(43408 2.5002 2.5000 > . 111544692 8 4. 0003-8.02 992011E+0 0.00857052eV) occ=20 ia D======= su4E+>00(01 10510eV) occ=1.0>05 329653434E-010(0/-898 to 0.0c=1.0>0 illoui illoui0 it op: 5 56 wet to 0.00010>0 illoui -0.-002 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>05 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui0 it op: 5 56 wet to 0.000160>0 k 2 =-0. 0008 2.5002 2.5000 > . 95: 0063 s1a4N8283240250056eV egy 0>95 450992011E+000(7891b7 eV1p2 1.0s: 402413137E+0 0.13485109s, egy=1.670 0063 s1a4E+>00(01 10510eV) occ=1.0>054 329653434E-010(06 12209eV) occ=1.0>0 illouin zone s0 it op: 5 56 wet to 0.000160>614 k = 0.0000 02.5004 2.5000 > . 00(4969888i- ) occ=1.05ha D======= summary o5545724 eV) occ=1.500 00264675814E+>00(01 10510eV) occ=1.0>055 329653434E-010(06 12209eV) occ=1.k>0 ill0>0 illoui0 it op: 5 56 wet to 0.00010>002 -k 0 = 0.00008 2.5002 2.5000 > . 00(1741831is, egy 4.7>0 380499470E+>60>54938687- ) occ=1.49: 006188111E+>00(3375135 eV1p2 0>9100046 2.500265-4E+>00(01 10510eV) occ=1.0>056) occ=1.0>0 wet to 0.000 k>0 illoui2 illoui0 it op: 5 56 wet to 0.00010>046illoui26 ==1.-002 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>057 329653434E-010(0/-898 to 0.0c=1.0>0 illoui2 illoui0 it op: 5 56 wet to 0.00010>00 k =-0. 0008 2.5002 2.5000 > . 57: 450992011E+000(380:0236eV egy 0>360 380499470E+>60>38019326eV egy 0>34: 0063 s1a4N82 0.239854bis, egy=6>527 154270944E+>00(01 10510eV) occ=1.0>058 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui0 it op: 5 56 wet to 0.000160>0 k = 0.0000 2.5002 2.5000 > . 00(45022029s, egy1222700046 2.500265-.-003263209028is, egy 8.732 154270944N82 0.2535218is, egy=6>890 00264675814E+>00(01 10510eV) occ=1.0>059 329653434E-010(06 12209eV) occ=1.0>0 ill-ui2 illoui0 it op: 5 56 wet to 0.00010>046 -k = 0.002 2.5002 2.5000 > . y o1860118is, egy=5 06ha D======= su4E+>00(01 10510eV) occ=1.0>060 329653434E-010(06 12209eV) occ=1.k>0 ill-ui2 illoui0 it op: 5 56 wet to 0.00010>0767 -k = 0.0000 02.5004 2.5000 > . 00(49699027eV) occ=1.3sha D======= summary o5545587 eV) occ=1.500 00264675814E+>00(01 10510eV) occ=1.0>06V) occ=1.0>0 wet to 0.000 k>0 illoui0 illoui0 it op: 5 56 wet to 0.00010>0614 k 0 ill-0. 0008 2.5002 2.5000 > . 95: 0063 s1a4N8283240249596eV egy 0>95 450992011E+000(7891667 eV1p2 1.0s: 402413137E+0 0.1348498is, egy=1.069 0063 s1a4E+>00(01 10510eV) occ=1.0>06 329653434E-010(0/-898 to 0.0c=1.0>0 illoui0 illoui0 it op: 5 56 wet to 0.00010>00 k 0 ill-0.0000 2.5002 2.5000 > . 00(45022039s, egy1222700046 2.500265-.-003263209043is, egy 8.732 154270944N82 0.2535215 8-6.890 00264675814E+>00(01 10510eV) occ=1.0>06 329653434E-010806 12209eV) occ=1.0>0 illoui0 illoui0 it op: 5 56 wet to 0.00010>0 illoui0 illoui0 it 2.5002 2.5000 > . 00(500497bis, egy 1.010 00264675811E+>00(50048082s, egy 1.010 00264675811E+> 0.2948098is, egy=8.02: 45099201 T ofseBANDt o 1051111111111111=74606 2== === S=== Conta11111o 1 3-.91= 0=000ui0 iiiiiiiiiiiiiis, 0= 0to 0.0000ui0 iiiiiiiiiiiiiis, 0= == ======================== =g 1dient c5111015o 10= ======================== Trans015o 10force removed: egy 0ui0 iiigy 0ui0 iiigy 0ui0 iii)t wet to 0. -.3 -.33 -.3 I 10 1dients 1= -.3 -.3-.3 -.391I 10Posi5o 1s: wet to 1 C to egy 0ui0 iiigy 0ui0 iiigy 0ui0 iii ) - fixed wet to 2 C to egy 01.36628 to 2.3664 k 96611 ) - fixed I 10Forces: wet to 1 C to egy 0ui0 iiigy 0ui0 iiigy 0ui0 iii ) wet to 2 C to egy 0ui0 iiigy 0ui0 iiigy 0ui0 iii ) wet to C.O.M. egy 0ui0 iiigy 0ui0 iiigy 0ui0 iii ) wet to 1= -.3 -.3-.3 -.3333333333333333333333333333333 wet to |F|t to 1000ui0 iiiiis, wet to |F|/ncorrc1000ui0 iiiiis, wet to max|Fatom|1000ui0 iiiiis, p2 0>0 ia /Angstrom)t pseudopotent. V is not correctly0formatted: C.cpp2 91= pseudopotent. V is not correctly0formatted-bad b>00(iou10510e: C.cpp2 91= G o 111ed0formatted_stress_filename: ./perm5/C.cpp2== ====================== =gStress c5111015o 10= ======================t wet to 0. -.3 -.33 -.3 ke 1= -.3 -.3-.3 wet tSc1002 =1.3406 0>0671 2llo 0>0 i49 ) wet to egy 0ui0 i82 =1.0(0 0ui0 i82 ) wet to egy 0ui=7450gy 0ui=7449 =1.42213 ) wet to 1= -.3 -.3-.3 -.33333333333333333333333333333333333 wet to |S|t to =00(246329s,1- wet to pressure 1 -.131is,1 au wet to et to 1 -.385C.c3 Mbar wet to et to 1 -.385C.c5 GPa wet to et to 1 -.38iis,9 atm == ====================== =gStress c5111015o 10= ======================t wet to 0. -.3 -.33 -.3 coulomb 1= -.3 -.3-.3 wet tSc1002 =ui0781 0ui03929 0ui0 i16 ) wet to egy 0ui0 i27 =ui06751gy 0ui0 i27 ) wet to egy 0ui02778gy 0ui02778gy =ui0829i ) wet to 1= -.3 -.3-.3 -.33333333333333333333333333333333333 wet to |S|t to =00(143596eV - wet to pressure 1 -.7610eV) au wet to et to 1 -.2249s,2 Mbar wet to et to 1 -.2249s,4 GPa wet to et to 1 -.2219s,8 atm == ====================== =gStress c5111015o 10= ======================t wet to 0. -.3 -.33 -.3 lo55001= -.3 -.3-.3 wet tSc1002 0ui05085gy =ui02642llo1110 i66 ) wet to egy 1110 115 0ui04345gy 1110 114 ) wet to egy 11101868gy 11101868gy 0ui05417 ) wet to 1= -.3 -.3-.3 -.33333333333333333333333333333333333 wet to |S|t to =00(93847i-,1- wet to pressure 1 0(4950eV) au wet to et to 1 o1469s,2 Mbar wet to et to 1 o1469s,4 GPa wet to et to 1 o1449s,8 atm == ====================== =gStress c5111015o 10= ======================t wet to 0. -.3 -.33 -.3 nonlo55001= -.3 -.3-.3 wet tSc1002 0ui04834gy =ui02423llo1110 i04 ) wet to egy 11100007 0ui04183gy 11100007 ) wet to egy 11101713gy 11101713gy 0ui05129 ) wet to 1= -.3 -.3-.3 -.33333333333333333333333333333333333 wet to |S|t to =00(88837i-,1- wet to pressure 1 0(4710eV) au wet to et to 1 0.1399s,2 Mbar wet to et to 1 o1399s,4 GPa wet to et to 1 o1379s,8 atm == ====================== =gStress c5111015o 10= ======================t wet to 0. -.3 -.33 -.3 xc101= -.3 -.3-.3 wet tSc1002 0ui271 0.13590gy 11100006 ) wet to egy 1110 01 0ui2350( 1110 01 ) wet to egy 1110961illo11109609 0ui2881i ) wet to 1= -.3 -.3-.3 -.33333333333333333333333333333333333 wet to |S|t to =00(49901is, - wet to pressure 1 0(265 au wet to et to 1 0.78iis,2 Mbar wet to et to 1 o78iis,4 GPa wet to et to 1 o76bis,8 atm == ====================== =gStress c5111015o 10= ======================t wet to 0. -.3 -.33 -.3 xc01= -.3 -.3-.3 wet tSc1002 0ui271 0.13590gy 11100006 ) wet to egy 1110 01 0ui2350( 1110 01 ) wet to egy 1110961illo11109609 0ui2881i ) wet to 1= -.3 -.3-.3 -.33333333333333333333333333333333333 wet to |S|t to =00(49901is, - wet to pressure 1 0(265 au wet to et to 1 0.78iis,2 Mbar wet to et to 1 o78iis,4 GPa wet to et to 1 o76bis,8 atm == ====================== =gStress c5111015o 10= ======================t wet to 0. -.3 -.33 -.3 ewald01= -.3 -.3-.3 wet tSc1002 01i04883gy 11152395 0ui00030 ) wet to egy 0ui0 i 00(90859 0ui0 i53 ) wet to egy 11137050gy 11137049 01i11234 ) wet to 1= -.3 -.3-.3 -.33333333333333333333333333333333333 wet to |S|t to =00(19266C.c1- wet to pressure 1 0(102is,1 au wet to et to 1 >00 1C.c3 Mbar wet to et to 1 >00 1C.c5 GPa wet to et to 1 0.297is,9 atm == ====================== =gStress c5111015o 10= ======================t wet to 0. -.3 -.33 -.3 s ofseg 1dient 1= -.3 -.3-.3 wet tSc1002 0ui0 i88gy 1110 018 0ui0 i18 ) wet to egy 0ui0 i3igy 0ui0 i92gy 0ui0 i3ig) wet to egy 1110 012llo1110 i13gy 0ui0 i87 ) wet to 1= -.3 -.3-.3 -.33333333333333333333333333333333333 wet to |S|t to =00(163177eV2- wet to pressure 1 0(891 eV3 au wet to et to 1 >02629s,0 Mbar wet to et to 1 >02629s,2 GPa wet to et to 1 0.2596eV6 atm = wet todE/dato 1 gy 0ui0 i92 wet todE/dbto 1 gy 0ui0 i92 wet todE/dcto 1 gy 0ui0 i92 wet todE/dalpha 1 gy 0ui0 189 wet todE/dbeta 1 gy 0ui0 i62 wet todE/dgamma 1 gy -ui0 i3i= == ====================== =gStress c5111015o 10= ======================t wet to 0. -.3 -.33 -.3 InternfseStress Tensor 1= -.3 -.3-.3 wet tSc1002 =ui00 i5 =ui00 i2llo1110 i0 ) wet to egy 11100 i2llo1110 i08gy 11100 i2l) wet to egy 11100 i1gy 11100 i2llo1110 i05 ) wet to 1= -.3 -.3-.3 -.33333333333333333333333333333333333 wet to |S|t to =00(110807eV3- wet to pressure 1 -.5807eV4 au wet to et to 1 -.1717eV) Mbar wet to et to 1 -.171is,1 GPa wet to et to 1 -.168 5 atm = Writing Crysofslog 1phic Informato 10File:./perm5/diamondfcc555.opt.cif we- cell not shif1ed0(nwpw:cif_shif1_cell .false.) output psi filename:./perm5/diamondfcc.movecs== == Timing ==t cput16((in seconds prologu ct1nn:1/-159431is,1 main loopct1nn:1/-339875 1 epilogu ct1nn:1/-346992is, - ws ofselectt1nn:1/-534006C.c1- wcput16(/0000nn:1/-121384C.c) to egy 28 eval1015o 1s,gy 1 linesearches)t T16((0pent doing s ofselectt11110000- wFFTs nn:1/-8091967eV) 0ui2889997- 2 wdot products nn:1/-248377is, 00(8870609- 2 wgeodesic nn:1/-187254 0>06687649- 2 wffm_dgemm nn:1/-0 iiiiis, p0ui0 iiiiis, wfmf_dgemm nn:1/-0 iiiiis, p0ui0 iiiiis, wm_diagonfsize nn:1/-0 iiiiis, p0ui0 iiiiis, wwe- m_tredq nn:1/-0 iiiiis, p0ui0 iiiiis, wwe- m_getdiags nn:1/-0 iiiiis, p0ui0 iiiiis, wwe- m_tqliq nn:1/-0 iiiiis, p0ui0 iiiiis, wwe- m_eigsrt nn:1/-0 iiiiis, p0ui0 iiiiis, wexchange corre015o 10 nn:1/-9937797eV) 0ui354921 eV2 wlo5500pseudopotent. Vs nn:1/-127s307eV2>00(4554650eV4 non-lo5500pseudopotent. Vs nn:1/-101868is, p0uib638162eV2 w al potent. Vs nn:1/-239921 eV2 00(8568590eV4 exc-corrinterac5o 10 nn:1/-4548197eV) 0ui162435 eV2 wstructure fac5ors nn:1/-459024 eV2 0ui163937i-,3- wphase fac5ors nn:1/-0 iiiiis, p0ui0 iiiiis, wmasking and packing 1110>0059151 eV) 0ui342554 eV2 wqueu fft 1110>061i02iis, p0ui2178649- 1 wqueu fft (seS. V) 1110>03s30539s, 1/-126 919- 1 wqueu fft (message passing)nn:1/-228118is, 00(8147062eV2 wHFX potent. V nn:1/-0 iiiiis, p0ui0 iiiiis, wqmmm LJ nn:1/-0 iiiiis, p0ui0 iiiiis, wqmmm residu V Q nn:1/-0 iiiiis, p0ui0 iiiiis, wet 4E807JOB COMPLET= ddddd* tolerance ok. i15raion ert tS000 Eo 105111111Delta E111Gmax11111Grms Xrms Xmax111Wfslt16( teeeeteeeeeeeeeeeeeeee eeeeeeee eeeeeeee eeeeeeee eeeeeeee eeeeeeee eeeeeeee @ 6 -11.11=74606 =1.7DeV6 0ui0 i92gy0>0 i42gy0>0 i27 ui0 i6 0 79.3- wet to ok ok wet to 0.********************************************************** wet to 0.* wet to * wet to 0.* wet to NWPWeBANDtC5111015o 10 * wet to 0.* wet to * wet to 0.* w[(10 in eg 100 ou/Stiefelwmanifold implement15o 1)] * wet to 0.* wet to * wet to 0.* wwwwwwww[ NorthWest Chemistry implement15o 1 ] * wet to 0.* wwwwwwww * wet to 0.* wwwwwwwwwwwwwwwverso 1 #1.1illo01/31/03 * wet to 0.* wwwwwwwwwwwwwww * wet to 0.* wA pseudopotent. V plane-task band structure prog 1m * wet to 0.* wwithE+>00(01 10510eVsampling for optimizing crysofss,g* wet to 0.* wslabs,gand polymers.11Develop egby Eric J. Bylaska * wet to 0.* w, Edoardo Apra,gand Patrick Nichols JIT * wet to 0.* wwwwwwwwwwwwwww * wet to 0.********************************************************** wet 4E807JOB ==== = ddddddd* tolerance ok. i15raion ert wet to 0.3333333333333333rinput data 333333333333333333333333 B>00(iou10Z10eVVec5ors do not match!91= pseudopotent. V is not correctly0formatted: C.cppwwwww 91= pseudopotent. V is not correctly0formatted---bad b>00(iou10510e: C.cppwwwww 91= G o 111ed0formatted_filename: ./perm5/C.cpp Error reading psi - bad unitcell te Ignored if th fo0(0wing 0 ff to is set te set nwpw:psi_no015tice .true. Error reading psi - bad unitcell te Ignored if th fo0(0wing 0 ff to is set te set nwpw:psi_no015tice .true. Error reading psi - bad unitcell te Ignored if th fo0(0wing 0 ff to is set te set nwpw:psi_no015tice .true. rinput psi filename:./perm5/diamondfcc.movecs=Warning - Orthogonfsiz15o 1 performed, ====,510e: 2- wet to - error(before)= 0ui2863b1 eV5 egy>0 iiiiis,1)- wet to - error(afto )1000ui0 iiiiis, p2 >0 iiiiis,1)-Warning - Orthogonfsiz15o 1 performed, ====,510e: 3- wet to - error(before)= 0ui116038i- 5 egy>0 iiiiis,1)- wet to - error(afto )1000ui2220452e14p2 >0 iiiiis,1)-Warning - Orthogonfsiz15o 1 performed, ====,510e: 5- wet to - error(before)= 0ui593477i- 5 egy>0399999 1)- wet to - error(afto )1000ui1776362e14p2 >0 iiiiis,1)-Warning - Orthogonfsiz15o 1 performed, ====,510e: 6- wet to - error(before)= 0ui2863052eV5 egy>0 iiiiis,1)- wet to - error(afto )1000ui266454 e14p2 >0 iiiiis,1)-Warning - Orthogonfsiz15o 1 performed, ====,510e: 8- wet to - error(before)= 0ui9340662eV6 egy>0 iiiiis,1)- wet to - error(afto )1000ui888178 e15 egy>0 iiiiis,1)-Warning - Orthogonfsiz15o 1 performed, ====,510e: 11- wet to - error(before)= 0ui1160402eV5 egy>0 iiiiis,1)- wet to - error(afto )1000ui1776362e14p2 >0 iiiiis,1)-Warning - Orthogonfsiz15o 1 performed, ====,510e: 12- wet to - error(before)= 0ui9340492eV6 egy>0 iiiiis,1)- wet to - error(afto )1000ui888178 e15 egy>0 iiiiis,1)-Warning - Orthogonfsiz15o 1 performed, ====,510e: 14- wet to - error(before)= 0ui595747i- 5 egy>0399999 1)- wet to - error(afto )1000ui1776362e14p2 >0 iiiiis,1)-Warning - Orthogonfsiz15o 1 performed, ====,510e: 18- wet to - error(before)= 0ui595749i- 5 egy>0399999 1)- wet to - error(afto )1000ui888178 e15 egy>0 iiiiis,1)-Warning - Orthogonfsiz15o 1 performed, ====,510e: 19- wet to - error(before)= 0ui481318i- 5 egy>0 iiiiis,1)- wet to - error(afto )1000ui444089i-14p2 >0 iiiiis,1)-Warning - Orthogonfsiz15o 1 performed, ====,510e: 21- wet to - error(before)= 0ui593474i- 5 egy>0399999 1)- wet to - error(afto )1000ui888178 e15 egy>0 iiiiis,1)-Warning - Orthogonfsiz15o 1 performed, ====,510e: 25- wet to - error(before)= 0ui593478i- 5 egy>0399999 1)- wet to - error(afto )1000ui888178 e15 egy>0 iiiiis,1)-Warning - Orthogonfsiz15o 1 performed, ====,510e: 26- wet to - error(before)= 0ui286314i- 5 egy>0 iiiiis,1)- wet to - error(afto )1000ui2220452e14p2 >0 iiiiis,1)-Warning - Orthogonfsiz15o 1 performed, ====,510e: 28- wet to - error(before)= 0ui9339732eV6 egy>0 iiiiis,1)- wet to - error(afto )1000ui1776362e14p2 >0 iiiiis,1)-Warning - Orthogonfsiz15o 1 performed, ====,510e: 33- wet to - error(before)= 0ui605787i- 5 egy>0399999 1)- wet to - error(afto )1000ui2220452e14p2 >0 iiiiis,1)-Warning - Orthogonfsiz15o 1 performed, ====,510e: 34- wet to - error(before)= 0ui150903i- 5 egy>0 iiiiis,1)- wet to - error(afto )1000ui1776362e14p2 >0 iiiiis,1)-Warning - Orthogonfsiz15o 1 performed, ====,510e: 35- wet to - error(before)= 0ui481316 eV5 egy>0 iiiiis,1)- wet to - error(afto )1000ui0 iiiiis, p2 >0 iiiiis,1)-Warning - Orthogonfsiz15o 1 performed, ====,510e: 36- wet to - error(before)= 0ui9340162eV6 egy>0 iiiiis,1)- wet to - error(afto )1000ui1332272e14p2 >0 iiiiis,1)-Warning - Orthogonfsiz15o 1 performed, ====,510e: 37- wet to - error(before)= 0ui605788i- 5 egy>0399999 1)- wet to - error(afto )1000ui444089i-14p2 >0 iiiiis,1)-Warning - Orthogonfsiz15o 1 performed, ====,510e: 40- wet to - error(before)= 0ui595746i- 5 egy>0399999 1)- wet to - error(afto )1000ui888178 e15 egy>0 iiiiis,1)-Warning - Orthogonfsiz15o 1 performed, ====,510e: 42- wet to - error(before)= 0ui150901 eV5 egy>0 iiiiis,1)- wet to - error(afto )1000ui266454 e14p2 >0 iiiiis,1)-Warning - Orthogonfsiz15o 1 performed, ====,510e: 44- wet to - error(before)= 0ui150904i- 5 egy>0 iiiiis,1)- wet to - error(afto )1000ui266454 e14p2 >0 iiiiis,1)-Warning - Orthogonfsiz15o 1 performed, ====,510e: 47- wet to - error(before)= 0ui4813102eV5 egy>0 iiiiis,1)- wet to - error(afto )1000ui444089i-15 egy>0 iiiiis,1)-Warning - Orthogonfsiz15o 1 performed, ====,510e: 48- wet to - error(before)= 0ui595744i- 5 egy>0399999 1)- wet to - error(afto )1000ui1776362e14p2 >0 iiiiis,1)-Warning - Orthogonfsiz15o 1 performed, ====,510e: 51- wet to - error(before)= 0ui116037i- 5 egy>0 iiiiis,1)- wet to - error(afto )1000ui1332272e14p2 >0 iiiiis,1)-Warning - Orthogonfsiz15o 1 performed, ====,510e: 52- wet to - error(before)= 0ui933988i- 6 egy>0 iiiiis,1)- wet to - error(afto )1000ui266454 e14p2 >0 iiiiis,1)-Warning - Orthogonfsiz15o 1 performed, ====,510e: 54- wet to - error(before)= 0ui595745i- 5 egy>0399999 1)- wet to - error(afto )1000ui444089i-15 egy>0 iiiiis,1)-Warning - Orthogonfsiz15o 1 performed, ====,510e: 56- wet to - error(before)= 0ui934047i- 6 egy>0 iiiiis,1)- wet to - error(afto )1000ui888178 e15 egy>0 iiiiis,1)-Warning - Orthogonfsiz15o 1 performed, ====,510e: 57- wet to - error(before)= 0ui605787i- 5 egy>0399999 1)- wet to - error(afto )1000ui888178 e15 egy>0 iiiiis,1)-Warning - Orthogonfsiz15o 1 performed, ====,510e: 60- wet to - error(before)= 0ui595750i- 5 egy>0399999 1)- wet to - error(afto )1000ui1776362e14p2 >0 iiiiis,1)- Fixed o 1 posi5o 1s: to 02= == number of processors used: 4- processor grid :to xto xto 4- parallelwmapping : hilbert op5o 1s: wet tboundary condi5o 1s 1 periodic (verso 13)- wet telectr 1 ==== = restricted wet texchange-corre015o 10= PBE96 eWhitegand Bird) 0 ff to iz15o 1 elements involved on th clusto : wet t1: C to cor charge: 4.0 lmax=2- wet to o comment : P ff to ized0(J.Phys.Chem., vol 100, 0 ge 6966) Hamma1 psp- wet to o pseudpotent. V type nn:1/- wet to o highest angular comp10ent nn:12- wet to o lo5500potent. V used nn:12- wet to o number of non-lo5500projec5o 1s: to4- wet to o cutoffc1000ui8 illoui85illoui85i s ofsecharge: 00ui0 i atomic comp1si5o 1: wet C nn:2== number of electr 1s: ==== up1 gy 4.0ill==== down1 gy 4.0il(fourier space)= number of .5002 s: t==== up1 gy gy 4ll==== down1 gy gy 4l(fourier space)= supercell: wet t015tice: a1000104.090gy 2.363 00ui0 1 >- wet to a200010>0 20104.724 00ui0 1 >- wet to a3000101.365gy 2.363 003(856 >- wet treciprocal: b1000101.53 k 0 ill-0.544 >- wet to b2000160>7690101.3 -0.544 >- wet to b300010>0 illoui0 illo1.630 > wet t015tice: a=0104.724 00 b=0104.724 00 c=0104.724- wet to alpha=>059.954 beta=>059.954 gamma=>059.954- wet tvolume : 74.5- wet tewald0summato 1: cut 1dius1 gy 3.0illand 8- wet to madelung=o1.79174696 b>00(01 10510e: wet tnumber of 510eV) occs: to 63- wet t29653434Eoui00( ks00 k>0 illoui illoui il>, k000160>0 k = 0. 0008 wet t29653434Eoui00( ks00 k>0 illouin zone s il>, k000160> illoui0 = 0.-002 wet t29653434Eoui00( ks00 k>00 illouin zone s il>, k000160>0 8lloui0 = 0.4352 wet t29653434Eoui00( ks00 0>0 illouin zone s il>, k000160>615lloui0 = 0.0000 wet t29653434Eoui00( ks00 0>0 illoui illoui il>, k0001=0>022lloui0 = 0.6522 wet t29653434Eoui00( ks00 k>0 illoui2 illoui il>, k000160>0 k = 0.-002 wet t29653434Eoui00( ks00 k>0 illoui2 illoui il>, k000160>0 k = 0.4352 wet t29653434Eoui00( ks00 k>00 illoui2 illoui il>, k000160>0 k = 0.0000 wet t29653434Eoui00( ks00 0>0 illoui2 illoui il>, k0001-0>0 k = 0.6522 wet t29653434Eoui00( ks00 ->0 illoui2 illoui il>, k000160>769010k = 0.7612 wet t29653434Eoui00( ks00 k>0 illoui0 illoui il>, k000160>615lloui0 illoui 352 wet t29653434Eoui00( ks00 k>0 illoui0 illoui il>, k000160>0 k illoui0000 wet t29653434Eoui00( ks00 0>0 illoui0 illo s il>, k000160> illoui illoui6522 wet t29653434Eoui00( ks00 ->0 illoui0 illoui il>, k0001-0>0 k illoui7612 wet t29653434Eoui00( ks00 k>0 illoui0 ill-ui il>, k000160>615lloui0 ill 0.0692 wet t29653434Eoui00( ks00 k>0 ill-ui2 illoui il>, k000160>768ll-uin6 =oui0000 wet t29653434Eoui00( ks00 0>0 ill-ui2 illoui il>, k000160>0 -k = 0.6522 wet t29653434Eoui00( ks00 oui0 ill 0.2 illoui il>, k000160>0 4 -k = 0.7612 wet t29653434Eoui00( ks00 k>02 illoui ill-ui il>, k000160>0 4 0k = 0.0692 wet t29653434Eoui00( ks00 k>0 illoui ill-ui il>, k000160>0 k =60>0782 wet t29653434Eoui00( ks00 k>0 ill-uin zone s il>, k000160>022ll-k 0 3 = 0.6522 wet t29653434Eoui00( ks00 oui ill0>0 illoui il>, k000160>615ll-k 0 3 = 0.7612 wet t29653434Eoui00( ks00 k>00 illouin zon-ui il>, k0001-0>0 k 2 =-0.0092 wet t29653434Eoui00( ks00 k>02 illoui ill-ui il>, k000160> illoui0 =60>0782 wet t29653434Eoui00( ks00 k>0 illoui ill-ui il>, k000160>0 k = 1.08008 wet t29653434Eoui00( ks00 k>0 illoui illoui2 il>, k000160>0 k = 0.0000 wet t29653434Eoui00( ks00 k>02 illoui illoui2 il>, k000160> illoui0 = 0.0 it wet t29653434Eoui00( ks00 k>00 illouin zonoui2 il>, k000160>0 8lloui0 = 0.0000 wet t29653434Eoui00( ks00 0>0 illouin zone s2 il>, k000160>615lloui0 = 0. 0008 wet t29653434Eoui00( ks00 0>0 illoui illoui2 il>, k000160>022lloui0 = 0.-002 wet t29653434Eoui00( ks00 k>0 illoui2 illoui2 il>, k000160>0 k = 0.0 it wet t29653434Eoui00( ks00 k>0 illoui2 illoui2 il>, k000160>0 4 0k = 0.0000 wet t29653434Eoui00( ks00 k>00 illoui2 illoui2 il>, k000160>0 k = 0. 0008 wet t29653434Eoui00( ks00 0>0 illoui2 illoui2 il>, k0001-0>0 k = 0.-002 wet t29653434Eoui00( ks00 k>0 ill-00 ill-ui2 il>, k000160>768ll-uin6 =-ui 352 wet t29653434Eoui00( ks00 k>0 illoui0 illoui2 il>, k000160>615lloui0 illoui0000 wet t29653434Eoui00( ks00 k>02 illoui0 illoui2 il>, k000160>0 k 0 illoui 0008 wet t29653434Eoui00( ks00 k>00 illoui0 illoui2 il>, k000160>0 illoui0 illoui-002 wet t29653434Eoui00( ks00 k>0 illoui0 ill-ui2 il>, k000160>0 k 0 ill 0.0052 wet t29653434Eoui00( ks00 k>0 illoui0 ill-ui2 il>, k000160>615lloui0 ill 0.0000 wet t29653434Eoui00( ks00 0>0 ill0>02 illoui2 il>, k000160>768ll-uin6 =oui 0008 wet t29653434Eoui00( ks00 k>0 ill0>02 illoui2 il>, k000160>0 -k = 0.-002 wet t29653434Eoui00( ks00 k>00 illoui ill-ui2 il>, k000160>0 k = 0. 352 wet t29653434Eoui00( ks00 k>0 illoui ill-ui2 il>, k000160>0 k = 0.0000 wet t29653434Eoui00( ks00 0>0 illoui ill-ui2 il>, k000160>0 k =60>6522 wet t29653434Eoui00( ks00 k>0 ill-ui illoui2 il>, k000160>022ll-k 0 3 = 0.-002 wet t29653434Eoui00( ks00 0>0 illouin zon-ui2 il>, k000160>615lloui0 = 0. 352 wet t29653434Eoui00( ks00 k>00 illouin zon-ui2 il>, k000160>0 k 2 =-0.0000 wet t29653434Eoui00( ks00 k>0 illouin zon-ui2 il>, k000160> illoui0 =60>6522 wet t29653434Eoui00( ks00 k>0 illouin zon-ui2 il>, k000160>0 k 2 =-0.7612 wet t29653434Eoui00( ks00 k>0 illoui illoui0 il>, k000160>0 k 2 =-0. 352 wet t29653434Eoui00( ks00 k>0 illoui illoui0 il>, k000160> illoui0 =60>-002 wet t29653434Eoui00( ks00 k>00 illouin zone s0 il>, k000160>0 8lloui0 =60> 0008 wet t29653434Eoui00( ks00 0>0 illouin zone s0 il>, k000160>615lloui0 = 0.0000 wet t29653434Eoui00( ks00 k>0 ill0>0 illoui0 il>, k000160>022ll-k 0 = 0.0 it wet t29653434Eoui00( ks00 k>0 illoui2 illoui0 il>, k000160>0 k =60>-002 wet t29653434Eoui00( ks00 k>0 illoui2 illoui0 il>, k000160>0 k = 0. 0008 wet t29653434Eoui00( ks00 k>00 illoui2 illoui0 il>, k000160>0 k = 0.0000 wet t29653434Eoui00( ks00 k>02 ill-ui2 illoui0 il>, k000160>0 -k = 0.0 it wet t29653434Eoui00( ks00 k>0 ill-ui2 illoui0 il>, k000160>768ll-uin6 =-ui0000 wet t29653434Eoui00( ks00 k>0 ill60>0 illoui0 il>, k000160>615lloui0 ill 0. 0008 wet t29653434Eoui00( ks00 k>0 illoui0 illoui0 il>, k000160>0 k 0 ill-0.0000 wet t29653434Eoui0 8llks00 k>00 illoui0 illoui0 il>, k000160> illoui illoui i> comput15o 1fseg ids: wet tdensit511111cutoff= 7ui illff434E16x4E16x4E16egy 1875 tasksgy 1875 per task)- wet ttaskfnc 11cutoff= 35i illff434E16x4E16x4E16egy 745 tasksgy 745 per task)- wet ttaskfnc 21cutoff= 35i illff434E16x4E16x4E16egy 744 tasksgy 744 per task)- wet ttaskfnc 31cutoff= 35i illff434E16x4E16x4E16egy 745 tasksgy 745 per task)- wet ttaskfnc 41cutoff= 35i illff434E16x4E16x4E16egy 736 tasksgy 736 per task)- wet ttaskfnc 51cutoff= 35i illff434E16x4E16x4E16egy 729 tasksgy 729 per task)- wet ttaskfnc 61cutoff= 35i illff434E16x4E16x4E16egy 744 tasksgy 744 per task)- wet ttaskfnc 71cutoff= 35i illff434E16x4E16x4E16egy 734 tasksgy 734 per task)- wet ttaskfnc 81cutoff= 35i illff434E16x4E16x4E16egy 746 tasksgy 746 per task)- wet ttaskfnc 91cutoff= 35i illff434E16x4E16x4E16egy 737 tasksgy 737 per task)- wet ttaskfnc 101cutoff= 35i illff434E16x4E16x4E16egy 737 tasksgy 737 per task)- wet ttaskfnc 111cutoff= 35i illff434E16x4E16x4E16egy 745 tasksgy 745 per task)- wet ttaskfnc 121cutoff= 35i illff434E16x4E16x4E16egy 746 tasksgy 746 per task)- wet ttaskfnc 131cutoff= 35i illff434E16x4E16x4E16egy 745 tasksgy 745 per task)- wet ttaskfnc 141cutoff= 35i illff434E16x4E16x4E16egy 729 tasksgy 729 per task)- wet ttaskfnc 151cutoff= 35i illff434E16x4E16x4E16egy 736 tasksgy 736 per task)- wet ttaskfnc 161cutoff= 35i illff434E16x4E16x4E16egy 736 tasksgy 736 per task)- wet ttaskfnc 171cutoff= 35i illff434E16x4E16x4E16egy 737 tasksgy 737 per task)- wet ttaskfnc 181cutoff= 35i illff434E16x4E16x4E16egy 729 tasksgy 729 per task)- wet ttaskfnc 191cutoff= 35i illff434E16x4E16x4E16egy 733 tasksgy 733 per task)- wet ttaskfnc 201cutoff= 35i illff434E16x4E16x4E16egy 737 tasksgy 737 per task)- wet ttaskfnc 211cutoff= 35i illff434E16x4E16x4E16egy 729 tasksgy 729 per task)- wet ttaskfnc 221cutoff= 35i illff434E16x4E16x4E16egy 737 tasksgy 737 per task)- wet ttaskfnc 231cutoff= 35i illff434E16x4E16x4E16egy 736 tasksgy 736 per task)- wet ttaskfnc 241cutoff= 35i illff434E16x4E16x4E16egy 737 tasksgy 737 per task)- wet ttaskfnc 251cutoff= 35i illff434E16x4E16x4E16egy 729 tasksgy 729 per task)- wet ttaskfnc 261cutoff= 35i illff434E16x4E16x4E16egy 744 tasksgy 744 per task)- wet ttaskfnc 271cutoff= 35i illff434E16x4E16x4E16egy 734 tasksgy 734 per task)- wet ttaskfnc 281cutoff= 35i illff434E16x4E16x4E16egy 746 tasksgy 746 per task)- wet ttaskfnc 291cutoff= 35i illff434E16x4E16x4E16egy 737 tasksgy 737 per task)- wet ttaskfnc 301cutoff= 35i illff434E16x4E16x4E16egy 737 tasksgy 737 per task)- wet ttaskfnc 311cutoff= 35i illff434E16x4E16x4E16egy 734 tasksgy 734 per task)- wet ttaskfnc 321cutoff= 35i illff434E16x4E16x4E16egy 733 tasksgy 733 per task)- wet ttaskfnc 331cutoff= 35i illff434E16x4E16x4E16egy 7281tasksgy 728 per task)- wet ttaskfnc 341cutoff= 35i illff434E16x4E16x4E16egy 746 tasksgy 746 per task)- wet ttaskfnc 351cutoff= 35i illff434E16x4E16x4E16egy 733 tasksgy 733 per task)- wet ttaskfnc 361cutoff= 35i illff434E16x4E16x4E16egy 746 tasksgy 746 per task)- wet ttaskfnc 371cutoff= 35i illff434E16x4E16x4E16egy 7281tasksgy 728 per task)- wet ttaskfnc 381cutoff= 35i illff434E16x4E16x4E16egy 733 tasksgy 733 per task)- wet ttaskfnc 391cutoff= 35i illff434E16x4E16x4E16egy 734 tasksgy 734 per task)- wet ttaskfnc 401cutoff= 35i illff434E16x4E16x4E16egy 729 tasksgy 729 per task)- wet ttaskfnc 411cutoff= 35i illff434E16x4E16x4E16egy 737 tasksgy 737 per task)- wet ttaskfnc 421cutoff= 35i illff434E16x4E16x4E16egy 746 tasksgy 746 per task)- wet ttaskfnc 431cutoff= 35i illff434E16x4E16x4E16egy 734 tasksgy 734 per task)- wet ttaskfnc 441cutoff= 35i illff434E16x4E16x4E16egy 746 tasksgy 746 per task)- wet ttaskfnc 451cutoff= 35i illff434E16x4E16x4E16egy 737 tasksgy 737 per task)- wet ttaskfnc 461cutoff= 35i illff434E16x4E16x4E16egy 737 tasksgy 737 per task)- wet ttaskfnc 471cutoff= 35i illff434E16x4E16x4E16egy 733 tasksgy 733 per task)- wet ttaskfnc 481cutoff= 35i illff434E16x4E16x4E16egy 729 tasksgy 729 per task)- wet ttaskfnc 491cutoff= 35i illff434E16x4E16x4E16egy 737 tasksgy 737 per task)- wet ttaskfnc 501cutoff= 35i illff434E16x4E16x4E16egy 736 tasksgy 736 per task)- wet ttaskfnc 511cutoff= 35i illff434E16x4E16x4E16egy 745 tasksgy 745 per task)- wet ttaskfnc 521cutoff= 35i illff434E16x4E16x4E16egy 746 tasksgy 746 per task)- wet ttaskfnc 531cutoff= 35i illff434E16x4E16x4E16egy 745 tasksgy 745 per task)- wet ttaskfnc 541cutoff= 35i illff434E16x4E16x4E16egy 729 tasksgy 729 per task)- wet ttaskfnc 551cutoff= 35i illff434E16x4E16x4E16egy 736 tasksgy 736 per task)- wet ttaskfnc 561cutoff= 35i illff434E16x4E16x4E16egy 746 tasksgy 746 per task)- wet ttaskfnc 571cutoff= 35i illff434E16x4E16x4E16egy 7281tasksgy 728 per task)- wet ttaskfnc 581cutoff= 35i illff434E16x4E16x4E16egy 733 tasksgy 733 per task)- wet ttaskfnc 591cutoff= 35i illff434E16x4E16x4E16egy 734 tasksgy 734 per task)- wet ttaskfnc 601cutoff= 35i illff434E16x4E16x4E16egy 729 tasksgy 729 per task)- wet ttaskfnc 611cutoff= 35i illff434E16x4E16x4E16egy 745 tasksgy 745 per task)- wet ttaskfnc 621cutoff= 35i illff434E16x4E16x4E16egy 733 tasksgy 733 per task)- wet ttaskfnc 631cutoff= 35i illff434E16x4E16x4E16egy 725 tasksgy 725 per task)- techni5500p ff to s: wet tt16((0000= wet t5.80wet tficticiouswmass1 g iiii./- wet ttolerance=.100i- 6 e o 105) 0.100i- 6 edensit5)- wet tmaximum itera5o 1s = wet1 il(wet1 ino 1et1 out 1e) == =t o 1051c5111015o 10= wet to 0. -.3 -.3 10 in eg 100 oun lmbfgs itera5o 1 33333333 4E807ITERATION ==== = d* tolerance ok. i17raion ert wetiter JITEo 105111111 11DeltaE1111 11DeltaRho weteeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeee wet t1illo1111111=637 1C.c2llo11158077i- 7 0ui32770i- 5 wet t2illo1111111=637 4C.c2llo11134826i- 7 0ui61309i-1/- w***ttolerance ok. wetitera5o 1 ter11111ed. 4E807ITERATION END= ddd* tolerance ok. i18raion ert wet to 0. -.3 -.33 -.3 0summary of results 33333333333333333 = number of electr 1s: ==== up1 gy 4.0i illdown1 gy 4.0i il(re500space)= s ofselect o 10511111111111111=637 4C.c2legy 1115:0236eV1/o 1) s ofse.5002 2.5000ynn:1/-136751 i1is,1 ( 0ui34188is, /electr 1) al ct o 105111111160>0555077803is, egy6k>0 3888is, /electr 1) exc-corrct o 10511111111113587053686is,1 ( -0.09676is, /electr 1) exc-corrct o 105111111111112906496 4C.c2legy 111645329s,1/o 1) K.S. kinetict o 1051nn:1/-8245096128is,1 ( 0ui206139s,1/electr 1) K.S. V_lct o 10511111111111549275881C.c2legy 111387329s,1/electr 1) K.S. V_nlt o 10511111111111032 38192is, egy 0. 58067eV)/electr 1) K.S. V_H alt o 10511nn:1/-1911015561is,1 ( 0ui47775 0/electr 1) K.S. V_xct o 10511111111114676906466is,1 ( -0.116929s,1/electr 1) K.S. V_sot o 105111111160>0000000000is, egy6k>000000is, /electr 1) ViS. V Coefficient 11111112227 i53929s,114E+>00(01 10510eV) occ=1.0>0 V) occ=1.0>0 wet to 0.000 k>0 illoui illoui it op: 5 56 wet to 0.00010>00 k 0 = 0. 0008 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>0 329653434E-010(0/-898 to 0.0c=1.0>0 illoui illoui it op: 5 56 wet to 0.00010>0 illoui0 = 0.-002 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>0 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui it op: 5 56 wet to 0.000160>0 8lloui0 = 0.4352 2.5002 2.5000 > . 0 653729s, egy640260 380499470E+>-0.7950425 eV) occ=2i163 00264675814E+>00(01 10510eV) occ=1.0>0 4 329653434E-010(06 12209eV) occ=1.0>0 illouin zone s it op: 5 56 wet to 0.000160>615lloui0 = 0.0000 2.5002 2.5000 > . 054 00264675814E+>00(01 10510eV) occ=1.0>0 5 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui it op: 5 56 wet to 0.0001=0>022lloui0 = 0.6522 2.5002 2.5000 > . oui0109004i- ) occ=1.390 380499470E+>-0.5457438i- ) occ=1.485 00264675814E+>00(01 10510eV) occ=1.0>0 6) occ=1.0>0 wet to 0.000 k>0 illoui2 illoui it op: 5 56 wet to 0.00010>00 k = 0.-002 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>0 7 329653434E-010(0/-898 to 0.0c=1.0>0 illoui2 illoui it op: 5 56 wet to 0.00010>00 k = 0.4352 2.5002 2.5000 > . -0.18517709s, egy=5i039 00264675814E+>00(01 10510eV) occ=1.0>0 8 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui it op: 5 56 wet to 0.000160>0 k = 0.0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>0 9 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui it op: 5 56 wet to 0.000160>0 k = 0.6522 2.5002 2.5000 > . 0.3370(06i- ) occ=0>01: 402413134E+>00(01 10510eV) occ=1.0>010 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui it op: 5 56 wet to 0.000160>769010k = 0.7612 2.5002 2.5000 > . 0296592is, egy 3i0280046 2.500265-.-001113407084i- ) occ=0>02: 402413134E+>00(01 10510eV) occ=1.0>01V) occ=1.0>0 wet to 0.000 k>0 illoui0 illoui it op: 5 56 wet to 0.00010>0615lloui0 illoui 352 2.5002 2.5000 > . 0 653679s, egy640260 380499470E+>-0.7950451 eV) occ=2i163 00264675814E+>00(01 10510eV) occ=1.0>01 329653434E-010(0/-898 to 0.0c=1.0>0 illoui0 illoui it op: 5 56 wet to 0.00010>00 k illoui0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>01 329653434E-010(06 12209eV) occ=1.0>0 illoui0 illoui it op: 5 56 wet to 0.00010>0 illoui0 illoui6522 2.5002 2.5000 > . ,b28 37393 eV1p2 1.08: 402413137E+0-0.13366149s, egy=1.63: 402413134E+>00(01 10510eV) occ=1.0>014 329653434E-010(06 12209eV) occ=1.0>0 illoui0 illoui it op: 5 56 wet to 0.0001-0>0 k illoui7612 2.5002 2.5000 > . 0.5393836i- ) occ=1.4680046 2.500265-4E+>00(01 10510eV) occ=1.0>015 329653434E-010(06 12209eV) occ=1.k>0 illoui0 ill-ui it op: 5 56 wet to 0.00010>0615lloui0 ill-0.0092 2.5002 2.5000 > . ,b21755388is, egy 4077: 402413137E+000(5671740 eV) occ01.5430046 2.500265-.-003263552386CeV) occ00>06: 402413134E+>00(01 10510eV) occ=1.0>016) occ=1.0>0 wet to 0.000 k>0 ill-ui2 illoui it op: 5 56 wet to 0.00010>0768ll-uin6 =oui0000 2.5002 2.5000 > . 054 00264675814E+>00(01 10510eV) occ=1.0>017 329653434E-010(0/-898 to 0.0c=1.0>0 ill-ui2 illoui it op: 5 56 wet to 0.00010>00 -k = 0.6522 2.5002 2.5000 > . 0.337046: eV) occ=0>01: 402413134E+>00(01 10510eV) occ=1.0>018 329653434E-010(06 12209eV) occ=1.0>0 ill-ui2 illoui it op: 5 56 wet to 0.00010>00 4 -k = 0.7612 2.5002 2.5000 > . 0.53937649- ) occ=1.4680046 2.500265-4E+>00(01 10510eV) occ=1.0>019 329653434E-010(06 12209eV) occ=1.0>0 illoui2 ill-ui it op: 5 56 wet to 0.00010>00 4 0k = 0.0692 2.5002 2.5000 > . 8322671079is, egy67.2680046 2.500265-.-003265114301i- ) occ=1.392 154270944N82-0.541 39- ) occ=1.473 00264675814E+>00(01 10510eV) occ=1.0>020 329653434E-010(06 12209eV) occ=1.k>0 illoui2 ill-ui it op: 5 56 wet to 0.00010>00 k =60>0782 2.5002 2.5000 > . 0296590is, egy 3i0280046 2.500265-.-001113407120i- ) occ=0>02: 402413134E+>00(01 10510eV) occ=1.0>02V) occ=1.0>0 wet to 0.000 k>0 ill0>0 illoui it op: 5 56 wet to 0.00010>0022ll-k 0 3 = 0.6522 2.5002 2.5000 > . oui0108950i- ) occ=1.390 380499470E+>-0.5457353i- ) occ=1.485 00264675814E+>00(01 10510eV) occ=1.0>02 329653434E-010(0/-898 to 0.0c=1.0>0 ill0>0 illoui it op: 5 56 wet to 0.00010>0615ll-k 0 3 = 0.7612 2.5002 2.5000 > . 02965759s, egy 3i0280046 2.500265-.-001113406908i- ) occ=0>02: 402413134E+>00(01 10510eV) occ=1.0>02 329653434E-010(06 12209eV) occ=1.0>0 illoui ill-ui it op: 5 56 wet to 0.000160>0 k 2 =-0.0092 2.5002 2.5000 > . ,b217553950s, egy64077: 402413137E+000(5671658 eV) occ01.5430046 2.500265-.-003263552606CeV) occ00>06: 402413134E+>00(01 10510eV) occ=1.0>024 329653434E-010(06 12209eV) occ=1.oui2 illoui ill-ui it op: 5 56 wet to 0.00010>0 illoui0 =60>0782 2.5002 2.5000 > . 0296591is, egy 3i0280046 2.500265-.-001113407103i- ) occ=0>02: 402413134E+>00(01 10510eV) occ=1.0>025 329653434E-010(06 12209eV) occ=1.k>0 illoui ill-ui it op: 5 56 wet to 0.00010>00 k = 1.08008 2.5002 2.5000 > . oui0108961i- ) occ=1.390 380499470E+>-0.5457436i- ) occ=1.485 00264675814E+>00(01 10510eV) occ=1.0>026) occ=1.0>0 wet to 0.000 k>0 illoui illoui2 it op: 5 56 wet to 0.00010>00 k = 0.0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>027 329653434E-010(0/-898 to 0.0c=1.0>0 illoui illoui2 it op: 5 56 wet to 0.00010>0 illoui0 = ui i> .5002 2.5000 > . -0.1851763is, egy=5i039 00264675814E+>00(01 10510eV) occ=1.0>028 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui2 it op: 5 56 wet to 0.000160>0 8lloui0 = 0.0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>029 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui2 it op: 5 56 wet to 0.000160>615lloui0 = 0. 0008 2.5002 2.5000 > . 0.3370375 eV) occ=0>01: 402413134E+>00(01 10510eV) occ=1.0>030 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui2 it op: 5 56 wet to 0.000160>022lloui0 = 0.-002 2.5002 2.5000 > . 0296589is, egy 3i0280046 2.500265-.-001113407146i- ) occ=0>02: 402413134E+>00(01 10510eV) occ=1.0>03V) occ=1.0>0 wet to 0.000 k>0 illoui2 illoui2 it op: 5 56 wet to 0.00010>00 k = 0.0 it .5002 2.5000 > . -0.1851771is, egy=5i039 00264675814E+>00(01 10510eV) occ=1.0>03 329653434E-010(0/-898 to 0.0c=1.0>0 illoui2 illoui2 it op: 5 56 wet to 0.00010>00 4 0k = 0.0000 .5002 2.5000 > . 00(01 10510eV) occ=1.0>03 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui2 it op: 5 56 wet to 0.000160>0 k = 0. 0008 2.5002 2.5000 > . 38295159s, egy1b2121003-8.02 992011E+000(3825429is, egy1b2110 380499470E+>-0.2380786C.c) occ-6.503 00264675814E+>00(01 10510eV) occ=1.0>034 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui2 it op: 5 56 wet to 0.000160>0 k = 0.-002 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>035 329653434E-010(06 12209eV) occ=1.k>0 ill0>0 ill-ui2 it op: 5 56 wet to 0.00010>0768ll-uin6 =-ui 352 2.5002 2.5000 > . 8322671091is, egy67.2680046 2.500265-.-003265114352i- ) occ=1.392 154270944N82-0.541 594i- ) occ=1.473 00264675814E+>00(01 10510eV) occ=1.0>036) occ=1.0>0 wet to 0.000 k>0 illoui0 illoui2 it op: 5 56 wet to 0.00010>0615lloui0 illoui0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>037 329653434E-010(0/-898 to 0.0c=1.0>0 illoui0 illoui2 it op: 5 56 wet to 0.00010>00 k 0 illoui 0008 2.5002 2.5000 > . 38295019s, egy1b2121003-8.02 992011E+000(3825448is, egy1b2110 380499470E+>-0.2380787C.c) occ-6.503 00264675814E+>00(01 10510eV) occ=1.0>038 329653434E-010(06 12209eV) occ=1.0>0 illoui0 illoui2 it op: 5 56 wet to 0.00010>0 illoui0 illoui-002 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>039 329653434E-010(06 12209eV) occ=1.0>0 illoui0 ill-ui2 it op: 5 56 wet to 0.00010>00 k 0 ill 0.0052 .5002 2.5000 > . 0 800928is, egy67.622 154270944N82,b22461089is, egy66.69: 402413137E+0-0.1850103is, egy=5i034 00264675814E+>00(01 10510eV) occ=1.0>040 329653434E-010(06 12209eV) occ=1.k>0 illoui0 ill-ui2 it op: 5 56 wet to 0.00010>0615lloui0 ill 0.0000 2.5002 2.5000 > . 0.53937649- ) occ=1.4680046 2.500265-4E+>00(01 10510eV) occ=1.0>04V) occ=1.0>0 wet to 0.000 k>0 ill0>02 illoui2 it op: 5 56 wet to 0.00010>0768ll-uin6 =oui 0008 2.5002 2.5000 > . 0.3370392 eV) occ=0>01: 402413134E+>00(01 10510eV) occ=1.0>04 329653434E-010(0/-898 to 0.0c=1.0>0 ill0>02 illoui2 it op: 5 56 wet to 0.00010>00 -k = 0.-002 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>04 329653434E-010(06 12209eV) occ=1.0>0 illoui2 ill-ui2 it op: 5 56 wet to 0.000160>0 k = 0.0052 .5002 2.5000 > . 0 800941is, egy67.622 154270944N82,b22461085is, egy66.69: 402413137E+0-0.1850096C.c) occ=5i034 00264675814E+>00(01 10510eV) occ=1.0>044 329653434E-010(06 12209eV) occ=1.oui2 illoui ill-ui2 it op: 5 56 wet to 0.00010>00 k = 0.0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>045 329653434E-010(06 12209eV) occ=1.k>0 illoui ill-ui2 it op: 5 56 wet to 0.00010>00 k =60>6522 2.5002 2.5000 > . 0.3370(86i- ) occ=0>01: 402413134E+>00(01 10510eV) occ=1.0>046) occ=1.0>0 wet to 0.000 k>0 ill-ui illoui2 it op: 5 56 wet to 0.00010>0022ll-k 0 3 = 0.-002 2.5002 2.5000 > . 0296572is, egy 3i0280046 2.500265-.-001113406987i- ) occ=0>02: 402413134E+>00(01 10510eV) occ=1.0>047 329653434E-010(0/-898 to 0.0c=1.0>0 illoui ill-ui2 it op: 5 56 wet to 0.000160>615lloui0 = 0. 352 2.5002 2.5000 > . 8322671075is, egy67.2680046 2.500265-.-003265114319i- ) occ=1.392 154270944N82-0.541 309i- ) occ=1.473 00264675814E+>00(01 10510eV) occ=1.0>048 329653434E-010(06 12209eV) occ=1.0>0 illoui ill-ui2 it op: 5 56 wet to 0.000160>0 k 2 =-0.0000 2.5002 2.5000 > . 0.5393492 eV) occ=1.4680046 2.500265-4E+>00(01 10510eV) occ=1.0>049 329653434E-010(06 12209eV) occ=1.0>0 illoui ill-ui2 it op: 5 56 wet to 0.00010>0 illoui0 =60>6522 2.5002 2.5000 > . 0.3370529 eV1p2 =0>01: 402413134E+>00(01 10510eV) occ=1.0>050 329653434E-010(06 12209eV) occ=1.k>0 illoui ill-ui2 it op: 5 56 wet to 0.00010>00 k 2 =-0.7612 2.5002 2.5000 > . 054 00264675814E+>00(01 10510eV) occ=1.0>05V) occ=1.0>0 wet to 0.000 k>0 illoui illoui0 it op: 5 56 wet to 0.00010>00 k 2 =-0.4352 2.5002 2.5000 > . 0 65351is, egy 40260 380499470E+>-0.7950542CeV) occ=2i163 00264675814E+>00(01 10510eV) occ=1.0>05 329653434E-010(0/-898 to 0.0c=1.0>0 illoui illoui0 it op: 5 56 wet to 0.00010>0 illoui0 =60>-002 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>05 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui0 it op: 5 56 wet to 0.000160>0 8lloui0 =-ui 0008 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>054 329653434E-010(06 12209eV) occ=1.0>0 illouin zone s0 it op: 5 56 wet to 0.000160>615lloui0 = 0.0000 2.5002 2.5000 > . 0.53934349- ) occ=1.4680046 2.500265-4E+>00(01 10510eV) occ=1.0>055 329653434E-010(06 12209eV) occ=1.k>0 ill0>0 illoui0 it op: 5 56 wet to 0.00010>0022ll-k 0 = 0.0 it 2.5002 2.5000 > . ,b217554030s, egy64077: 402413137E+000(5671461i- ) occ=1.5430046 2.500265-.-003263552586i- ) occ 0>06: 402413134E+>00(01 10510eV) occ=1.0>056) occ=1.0>0 wet to 0.000 k>0 illoui2 illoui0 it op: 5 56 wet to 0.00010>00 k =60>-002 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>057 329653434E-010(0/-898 to 0.0c=1.0>0 illoui2 illoui0 it op: 5 56 wet to 0.00010>00 k = 0. 0008 2.5002 2.5000 > . 38295319s, egy1b2121003-8.02 992011E+000(38254349s, egy1b2110 380499470E+>-0.23807899s, egy-6.503 00264675814E+>00(01 10510eV) occ=1.0>058 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui0 it op: 5 56 wet to 0.000160>0 k = 0.0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>059 329653434E-010(06 12209eV) occ=1.0>0 ill-ui2 illoui0 it op: 5 56 wet to 0.00010>00 -k = 0.0 it 2.5002 2.5000 > . 0 800932is, egy 7.622 154270944N82,b224610780s, egy66.69: 402413137E+0-0.1850091is, egy=5i034 00264675814E+>00(01 10510eV) occ=1.0>060 329653434E-010(06 12209eV) occ=1.k>0 ill-ui2 illoui0 it op: 5 56 wet to 0.00010>0768ll-uin6 =-ui0000 2.5002 2.5000 > . 0.53936349- ) occ=1.4680046 2.500265-4E+>00(01 10510eV) occ=1.0>06V) occ=1.0>0 wet to 0.000 k>0 illoui0 illoui0 it op: 5 56 wet to 0.00010>0615lloui0 ill 0. 0008 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>06 329653434E-010(0/-898 to 0.0c=1.0>0 illoui0 illoui0 it op: 5 56 wet to 0.00010>00 k 0 ill 0.0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>06 329653434E-010806 12209eV) occ=1.0>0 illoui0 illoui0 it op: 5 56 wet to 0.00010>0 illoui0 illoui0 it 2.5002 2.5000 > . 050323319s, egy11.694 402413137E+00>05032146C.c) occ11.6930046 2.500265-.-00y o29409809s, egy=80263 00264675814ET ofseBANDt o 1051111111111111=637 4C.c2== === S=== Conta11111o 1 333 = = weui0 iiiiiiiiiiiii9s, 0= to 0.0 weui0 iiiiiiiiiiiii9s, 0= = = Writing Crysofslographic Inform11o 1 File:./perm5/diamondfcc555.opt.cif-.-0- cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm5/diamondfcc.movecs== == Timing 33 cput16((== seconds-.-prologu ct1nn:1/-186330is,V) oma== loopct1nn:1/-112542is,V) oepilogu ct1nn:1/-357665is, s ofselectt1nn:1/-3346380s,V) ocput16(/0000nn:1/-4328549- ) ( 26 eval1015o 1s, 11 linesearches) ==T16((0pent doing s ofselectt11110000) oFFTs nn:1/-7301089- ) >0 827349- dot products nn:1/-186503is, 1/-717318i- geodesic nn:1/-100229is, 1/-693187i- ffm_dgemm nn:1/-iiiiii9s, :1/-iiiiii9s, fmf_dgemm nn:1/-iiiiii9s, :1/-iiiiii9s, m_diag 1fsize nn:1/-iiiiii9s, :1/-iiiiii9s, -0- m_tredq nn:1/-iiiiii9s, :1/-iiiiii9s, -0- m_getdiags nn:1/-iiiiii9s, :1/-iiiiii9s, -0- m_tqliq nn:1/-iiiiii9s, :1/-iiiiii9s, -0- m_965srt nn:1/-iiiiii9s, :1/-iiiiii9s, exchange corre015o 10 nn:1/-8873829- ) >0341301i- lo5500pseudopotentials nn:1/-115871i- 3:1/-445659i- 5 wnon-lo5500pseudopotentials nn:1/-6848129- ) >02633890- al potentials nn:1/-2231129- 2:1/-858123i- 4 exc-corrocceracto 10 nn:1/-2794989- 2:1/-1074999- 3 1100ructure factors nn:1/-384188i- 2:1/-1477649- 3 11phase factors nn:1/-iiiiii9s, :1/-iiiiii9s, masking and packing nn:1/-7328829- ) >0281878i- queu fft nn:1/- 65344is, 0. 00440 eV) queu fft (seS. V) nn:1/-326764is, 0.125678i- ) queu fft (message passing)nn:1/-211689is, 1/-814187i- HFX potential nn:1/-iiiiii9s, :1/-iiiiii9s, qmmm LJ nn:1/-iiiiii9s, :1/-iiiiii9s, qmmm residual Q nn:1/-iiiiii9s, :1/-iiiiii9s, 37E+004E807JOB COMPLET= ddddd* tolerance ok. i18raion ert Line search: 37E+000000= 4675 grad==1.9D- 5 hess= 463D- 4t o 1051 gy -11.11=637 mode=bracket = new00000= /-i7 predicted o 1051 gy -11.11=747 wet to 0.eeeeeeee wet tttttS000 0 7 3 to 0.eeeeeeee wet to 0................Geometry "geometry" -> "geometry" wet to 0................eeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeee Output coord1111es(== ang00roms (s550e byc01.889725989 s convert s a.u.) wNo Tag C age X..............Y..............Z .eeee.eeeeeeeeeeeeeeee eeeeeeeeee eeeeeeeeeeeeee eeeeeeeeeeeeee eeeeeeeeeeeeee wet1 Cto 0................6-iiii.....ui0 iiiiii.....ui0 iiiiii.....ui0 iiiiii wet2 Cto 0................6-iiii.....ui7229 i9.....1o252132 ) 2651118285 wet tLattice P ff to s wet teeeeeeeeeeeeeeeeee wet tlattice vectors == ang00roms (s550e byc01.889725989 s convert s a.u.) wwwwwa1000102i167...1o253...ui0 1 0 wet ta200010>0 10102i503...ui0 1 0 wet ta300010>0723...1o253...2.043 0 wet ta= wet t02i503.b=wet t02i503.c= wet t02i503 wet talpha=>059.939 beta=>059.939 gamma=>059.940 3 omega= wet11.1 wwwwwrecipro5500lattice vectors == a.u. wwwwwb1000101.535 =-0.768...ui0 i 0 wet tb2000160> 1010123290160> 100 wet tb3000160>543 160>543 101262800 wet tAtomic Mass wet teeeeeeeeeee wet tCto 0.............126iiiiii wet to 0.********************************************************** wet to 0.*to 0....................................................* wet to 0.*to 0...............NWPWeBANDtC5111015o 10...............* wet to 0.*to 0....................................................* wet to 0.*to[(10 in eg 100 ou/Stiefel manifold implement15o 1)]..* wet to 0.*to 0....................................................* wet to 0.*toooooooo[wNorthWest C emistry implement15o 1 ].........* wet to 0.*toooooooo...............................................* wet to 0.*toooooooooooooooverso 1 #1.1illou1/31/03................* wet to 0.*tooooooooooooooo........................................* wet to 0.*toA0pseudopotential plane-task band 00ructure program...* wet to 0.*towithE+>00(01 10510eVsampling for optimizing crysofss, * wet to 0.*toslabs, and polymers.11Develop egbycEric J. Bylaska....* wet to 0.*to, Edoardo Apra, and Patrick Nichols JIT.......* wet to 0.*tooooooooooooooo........................................* wet to 0.********************************************************** wet 4E807JOB ==== = ddddddd* tolerance ok. i18raion ert 3333333333333333 ==put data 333333333333333333333333 +>00(ioun Z10eVVectors do not match! pseudopotential is not correctly form11ted: C.cppooooo........................................ pseudopotential is not correctly form11tedeeebaegb>00(ioun 510e: C.cppooooo........................................ G o 111ed form11ted_filename: ./perm5/C.cpp cError reading psi - baegunitcell -0- Ignored if th fo0(0wing p ff to is set -0- set nwpw:psi_nolattice .0rue. cError reading psi - baegunitcell -0- Ignored if th fo0(0wing p ff to is set -0- set nwpw:psi_nolattice .0rue. cError reading psi - baegunitcell -0- Ignored if th fo0(0wing p ff to is set -0- set nwpw:psi_nolattice .0rue. ==put psi filename:./perm5/diamondfcc.movecs= Fixed i 1 posi5o 1s=1.0>) = number of pro5essors used:...............4 pro5essor grid...........:.0>) x.0>) x.0>4 p fllel mapping :.........hilbert op5o 1s= wet tboundary condi5o 1s0.0 periodic (verso 13)- wet telectr 1 ==== = restricted- wet texchange-corre015o 10= PBE96 (White and Bird) p ff to iz15o 1 elements ==volved in th clu000r= wet t1:tCto 0.cor c age: 4.0 tlmax=2 wet to 0....comment 1 :.P ff to ized (J.Phys.C em., volt1 , p ge 6966) Hamma1 psp wet to 0....pseudpotential type nn:1/ wet to 0....highest ang101r.comp10ent nn:12 wet to 0....lo5500potential used nn:12 wet to 0....number of non-lo5500projec5o 1s=1.04 wet to 0....cutoff.0 weui8 illoui85illoui85i s ofsec age: ..ui0 i atomic comp1si5o 1= wet C nn:2 = number of electr 1s: ==== up1 gy 4.0i ==== down1 gy 4.0i (fourier space)= number of .5002 s=1.==== up1 gy gy 4 ==== down1 gy gy 4 (fourier space)= supercell= wet tlattice:....a1000104.095llo2.36 k 0 200 wet ttttttttttttta200010>0 20104.730 k 0 200 wet ttttttttttttta3000101.36 2.36 3.86i 0 wet trecipro550:wb1000101.535 =-0. 10160>543 0 wet tttttttttttttb2000160>768...123290160>543 0 wet tttttttttttttb300010>0 ill60> 10101262800 wet tlattice:....a=0104.730 .b=wet4.730 ..c= we4.730 wet tttttttttalpha=>059.939 beta=>059.939 gamma=>059.940 3 volume :.......74.7- wet tewald summa5o 1=.cut radius1 gy 3.0i and 8 333333333333333333333madelung= 4679174676 b>00(01 10510e= wet tnumber of 510eV) occs=1.0>63 wet t29653434EE-010( ks00 k>0 illoui illoui il>, k00010>00 k k 0008 wet t29653434EE-010( ks00 k>0 illouin zone s il>, k00010>00 illoui0 k 32508 wet t29653434EE-010( ks00 k>00 illouin zone s il>, k0001->00 k k 43408 wet t29653434EE-010( ks00 0>0 illouin zone s il>, k0001->0614 k k 0000 wet t29653434EE-010( ks00 0>0 illoui illoui il>, k0001=0>02 k 0 = 0.65108 wet t29653434EE-010( ks00 k>0 illoui2 illoui il>, k00010>046illoui265 k 32508 wet t29653434EE-010( ks00 k>0 illoui2 illoui il>, k00010>00 k 5 k 43408 wet t29653434EE-010( ks00 k>00 illoui2 illoui il>, k000160>0 k = 0.0000 wet t29653434EE-010( ks00 0>0 illoui2 illoui il>, k000160>0 k = 0.65108 wet t29653434EE-010( ks00 ->0 illoui2 illoui il>, k0001-0.768...ui = 0.76008 wet t29653434EE-010( ks00 k>0 illoui0 illoui il>, k00010>0614 k 0 illoui 3408 wet t29653434EE-010( ks00 k>0 illoui0 illoui il>, k00010>00 k 0 illoui0000 wet t29653434EE-010( ks00 k 0 illoui0 illoui il>, k00010>00 illoui0 illoui65108 wet t29653434EE-010( ks00 ->0 illoui0 illoui il>, k0001->00 k 0 illoui76008 wet t29653434EE-010( ks00 k>0 illoui0 ill-ui il>, k00010>0614 k 0 ill-0.00808 wet t29653434EE-010( ks00 k>0 ill-ui2 illoui il>, k00010>076 -k = 0.0000 wet t29653434EE-010( ks00 k>0 ill-ui2 illoui il>, k00010>046ill-k = 0.65108 wet t29653434EE-010( ks00 k 0 ill-0.2 illoui il>, k00010>00 -ui = 0.76008 wet t29653434EE-010( ks00 k>0 illoui2 ill-ui il>, k00010>00 4 0k = 0.06808 wet t29653434EE-010( ks00 k>0 illoui2 ill-ui il>, k00010>046illoui26 =60>07008 wet t29653434EE-010( ks00 k>0 ill0>0 illoui il>, k00010>002 -k 0 = 0.65108 wet t29653434EE-010( ks00 k>0 ill0>0 illoui il>, k00010>0614 -k 0 = 0.76008 wet t29653434EE-010( ks00 k>00 illouin zon-ui il>, k0001->00 k 2 =-0.00808 wet t29653434EE-010( ks00 k>02 illoui ill-ui il>, k00010>00 illoui0 2 =60>07008 wet t29653434EE-010( ks00 k>0 illoui ill-ui il>, k00010>00 k = 1.08608 wet t29653434EE-010( ks00 k>0 illoui illk>02 il>, k00010>00 k 0.0000 wet t29653434EE-010( ks00 k>02 illoui illk>02 il>, k00010>00 illoui0 k 00008 wet t29653434EE-010( ks00 k>00 illouin zonk>02 il>, k0001->00 k k 10808 wet t29653434EE-010( ks00 0>0 illouin zone s2 il>, k0001->0614 k = 0. 0008 wet t29653434EE-010( ks00 0>0 illoui illk>02 il>, k0001=0>02 k 0 = 0.-002 wet t29653434EE-010( ks00 k>0 illoui2 illk>02 il>, k00010>046illoui265 k 00008 wet t29653434EE-010( ks00 k>0 illoui2 illoui2 il>, k00010>00 k = 0.00808 wet t29653434EE-010( ks00 k>00 illoui2 illoui2 il>, k0001=0>0 k = 0. 0008 wet t29653434EE-010( ks00 0>0 illoui2 illoui2 il>, k0001=0>0 k = 0.-002 wet t29653434EE-010( ks00 k>0 ill-00 ill-ui2 il>, k00010>0768ll-uin6 =-ui 3408 wet t29653434EE-010( ks00 k>0 illoui0 illoui2 il>, k00010>0614 k 0 illoui00808 wet t29653434EE-010( ks00 k>0 illoui0 illoui2 il>, k00010>00 k 0 illoui 0008 wet t29653434EE-010( ks00 k>00 illoui0 illoui2 il>, k00010>00 illoui0 illoui-002 wet t29653434EE-010( ks00 k>0 illoui0 ill-ui2 il>, k00010>00 k 0 ill-ui 3408 wet t29653434EE-010( ks00 k>0 illoui0 ill-ui2 il>, k00010>0614 k 0 ill-0.0000 wet t29653434EE-010( ks00 k>0 ill0>02 illoui2 il>, k00010>076 -k = 0. 0008 wet t29653434EE-010( ks00 k>0 ill0>02 illoui2 il>, k00010>046ill-k = 0.-002 wet t29653434EE-010( ks00 k>00 illoui2 ill-ui2 il>, k0001=0>0 k =-ui 3408 wet t29653434EE-010( ks00 k>02 illoui ill-ui2 il>, k00010>00 k =-0.0000 wet t29653434EE-010( ks00 k>0 illoui ill-ui2 il>, k00010>046illoui26 =60>65108 wet t29653434EE-010( ks00 k>0 ill-ui illk>02 il>, k00010>002 -k 0 = 0.-002 wet t29653434EE-010( ks00 0>0 illoui ill-ui2 il>, k0001->0614 k =-ui 3408 wet t29653434EE-010( ks00 k>00 illouin zon-ui2 il>, k0001->00 k 2 =-0.0000 wet t29653434EE-010( ks00 k>0 illoui ill-ui2 il>, k00010>00 illoui0 2 =60>65108 wet t29653434EE-010( ks00 k>0 illoui ill-ui2 il>, k00010>00 k 0.76008 wet t29653434EE-010( ks00 k>0 illoui illoui0 il>, k00010>00 k 0. 3408 wet t29653434EE-010( ks00 k>02 illoui illoui0 il>, k00010>00 illoui0 -0.-002 wet t29653434EE-010( ks00 k>00 illoui illoui0 il>, k0001->00 k 2 =-0. 0008 wet t29653434EE-010( ks00 0>0 illoui illoui0 il>, k0001->0614 k =-ui0000 wet t29653434EE-010( ks00 k>0 ill0>0 illoui0 il>, k00010>002 -k 0 = 0.00008 wet t29653434EE-010( ks00 k>0 illoui2 illoui0 il>, k00010>046illoui26 =60>-002 wet t29653434EE-010( ks00 k>0 illoui2 illoui0 il>, k00010>00 k =-0. 0008 wet t29653434EE-010( ks00 k>00 illoui2 illoui0 il>, k000160>0 k = 0.0000 wet t29653434EE-010( ks00 k>0 ill-ui2 illoui0 il>, k00010>046 -k = 0.0 it wet t29653434EE-010( ks00 k>0 ill0>02 illoui0 il>, k00010>0768ll-uin6 =-ui0000 wet t29653434EE-010( ks00 k>0 illoui0 illoui0 il>, k00010>0614 k 0 ill-0. 0008 wet t29653434EE-010( ks00 k>0 illoui0 illoui0 il>, k00010>00 k 0 ill 0.0000 wet t29653434EE-01 8llks00 k>00 illoui0 illoui0 il>, k00010>00 illoui0 illoui0 i0 comput15o 1al grids= wet tdensitywet tcutoff= 7ui0 illff434E16x4E16x4E16( 1875 tasks 1875 per task)- wet ttaskfnc 1tcutoff= 35i0 illff434E16x4E16x4E16( 745 tasks 745 per task)- wet ttaskfnc 2tcutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task)- wet ttaskfnc 3tcutoff= 35i0 illff434E16x4E16x4E16( 749 tasks 749 per task)- wet ttaskfnc 4tcutoff= 35i0 illff434E16x4E16x4E16( 736 tasks 736 per task)- wet ttaskfnc 5tcutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task)- wet ttaskfnc 6tcutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task)- wet ttaskfnc 7tcutoff= 35i0 illff434E16x4E16x4E16( 734 tasks 734 per task)- wet ttaskfnc 8tcutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task)- wet ttaskfnc 9tcutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task)- wet ttaskfnc 10tcutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task)- wet ttaskfnc 11tcutoff= 35i0 illff434E16x4E16x4E16( 749 tasks 749 per task)- wet ttaskfnc 12tcutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task)- wet ttaskfnc 13tcutoff= 35i0 illff434E16x4E16x4E16( 745 tasks 745 per task)- wet ttaskfnc 14tcutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task)- wet ttaskfnc 15tcutoff= 35i0 illff434E16x4E16x4E16( 736 tasks 736 per task)- wet ttaskfnc 16tcutoff= 35i0 illff434E16x4E16x4E16( 736 tasks 736 per task)- wet ttaskfnc 17tcutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task)- wet ttaskfnc 18tcutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task)- wet ttaskfnc 19tcutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task)- wet ttaskfnc 20tcutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task)- wet ttaskfnc 21tcutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task)- wet ttaskfnc 22tcutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task)- wet ttaskfnc 23tcutoff= 35i0 illff434E16x4E16x4E16( 736 tasks 736 per task)- wet ttaskfnc 24tcutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task)- wet ttaskfnc 25tcutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task)- wet ttaskfnc 26tcutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task)- wet ttaskfnc 27tcutoff= 35i0 illff434E16x4E16x4E16( 734 tasks 734 per task)- wet ttaskfnc 28tcutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task)- wet ttaskfnc 29tcutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task)- wet ttaskfnc 30tcutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task)- wet ttaskfnc 31tcutoff= 35i0 illff434E16x4E16x4E16( 734 tasks 734 per task)- wet ttaskfnc 32tcutoff= 35i0 illff434E16x4E16x4E16( 733 tasks 733 per task)- wet ttaskfnc 33tcutoff= 35i0 illff434E16x4E16x4E16( 745 tasks 745 per task)- wet ttaskfnc 34tcutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task)- wet ttaskfnc 35tcutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task)- wet ttaskfnc 36tcutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task)- wet ttaskfnc 37tcutoff= 35i0 illff434E16x4E16x4E16( 745 tasks 745 per task)- wet ttaskfnc 38tcutoff= 35i0 illff434E16x4E16x4E16( 733 tasks 733 per task)- wet ttaskfnc 39tcutoff= 35i0 illff434E16x4E16x4E16( 734 tasks 734 per task)- wet ttaskfnc 40tcutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task)- wet ttaskfnc 41tcutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task)- wet ttaskfnc 42tcutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task)- wet ttaskfnc 43tcutoff= 35i0 illff434E16x4E16x4E16( 734 tasks 734 per task)- wet ttaskfnc 44tcutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task)- wet ttaskfnc 45tcutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task)- wet ttaskfnc 46tcutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task)- wet ttaskfnc 47tcutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task)- wet ttaskfnc 48tcutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task)- wet ttaskfnc 49tcutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task)- wet ttaskfnc 50tcutoff= 35i0 illff434E16x4E16x4E16( 736 tasks 736 per task)- wet ttaskfnc 51tcutoff= 35i0 illff434E16x4E16x4E16( 749 tasks 749 per task)- wet ttaskfnc 52tcutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task)- wet ttaskfnc 53tcutoff= 35i0 illff434E16x4E16x4E16( 745 tasks 745 per task)- wet ttaskfnc 54tcutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task)- wet ttaskfnc 55tcutoff= 35i0 illff434E16x4E16x4E16( 736 tasks 736 per task)- wet ttaskfnc 56tcutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task)- wet ttaskfnc 57tcutoff= 35i0 illff434E16x4E16x4E16( 745 tasks 745 per task)- wet ttaskfnc 58tcutoff= 35i0 illff434E16x4E16x4E16( 733 tasks 733 per task)- wet ttaskfnc 59tcutoff= 35i0 illff434E16x4E16x4E16( 734 tasks 734 per task)- wet ttaskfnc 60tcutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task)- wet ttaskfnc 61tcutoff= 35i0 illff434E16x4E16x4E16( 745 tasks 745 per task)- wet ttaskfnc 62tcutoff= 35i0 illff434E16x4E16x4E16( 733 tasks 733 per task)- wet ttaskfnc 63tcutoff= 35i0 illff434E16x4E16x4E16( 725 tasks 725 per task)- techni5500p ff to s= wet tt16((0000= 5.80 ficticious mass1 g400000.0 3 tolerance=.100 eV6 ( o 105) 0.100 eV6 (density)- wet tmaximum icera5o 1s0= 10 ilocc010 ino 1 10 out 1 ) == =t o 1051c5111015o 10= wet to 0.33333333 10 in eg 100 oun lmbfgs icera5o 1 33333333 4E807ITERATION ==== = d* tolerance ok. i20raion ert icer JITEo 105111111111DeltaE1111111DeltaRho weteeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeee wet t1illo1111111=74735is,2llo11166103i- 7 0229075i- 5 wwwww2illo1111111=74738is,2llo11137881i- 7 0260063i-10 *** tolerance ok. icera5o 1 cer11111ed. 4E807ITERATION END= ddd* tolerance ok. i21raion ert wet to 0.3333333333333 summary of results 33333333333333333 = number of electr 1s: ==== up1 gy 4.0i0 illdown1 gy 4.0i0 ilore500space)= s ofselect o 10511111111111111=74738is,2l(llo111570249s,1/o 1) s ofse.5002 2.5000ynn:1/-13539=7433is,) occ0 b2,b849is, /electr 1) al ct o 10511111110>00574803904is, egy 0223937is, /electr 1) exc-corrct o 1051111111111358b911104is,1l(llo11189598is, /electr 1) exc-corrct o 10511111111111289004303is,2l(llo11164450is,1/o 1) K.S. kinetict o 1051nn:1/-8232988053is,) occ0 b220582is,V/electr 1) K.S. V_lct o 10511111111111553464770is,2l(llo11138837is,V/electr 1) K.S. V_nlt o 10511111111111i183586680s, egy6y o25459i- V/electr 1) K.S. V_H alt o 10511nn:1/-1914960781is,) occ0 b247874is, /electr 1) K.S. V_xct o 10511111111114672739706C.c1l(llo11111682is,V/electr 1) K.S. V_sot o 10511111110>00000000000is, egy 0200000is, /electr 1) ViS. V Coefficient 11111122342146479s,114E+>00(01 10510eV) occ=1.0>0 V) occ=1.0>0 wet to 0.000 k>0 illoui illoui it op: 5 56 wet to 0.00010>00 k k 0008 2.5002 2.5000 > . 075003-8.02 992011E+000(4033286C.c) occ10>075003-8.02 992011E+000(78610257eV) occ01.039 0026467581 llo1111352590is, egy=1.681 00264675814E+>00(01 10510eV) occ=1.0>0 329653434E-010(0/-898 to 0.0c=1.0>0 illoui illoui it op: 5 56 wet to 0.00010>00 illoui0 k 32508 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>0 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui it op: 5 56 wet to 0.0001->00 k k 43408 2.5002 2.5000 > . 0 461950s, egy64020: 402413137E+0-0.8075956i- ) occ=1.098 402413134E+>00(01 10510eV) occ=1.0>0 4 329653434E-010(06 12209eV) occ=1.0>0 illouin zone s it op: 5 56 wet to 0.0001->0614 k k 0000 2.5002 2.5000 > . 05542104 eV) occ01.5080046 2.500265-.-003263327874i- ) occ 0>006 00264675814E+>00(01 10510eV) occ=1.0>0 5 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui it op: 5 56 wet to 0.000160>02 k 0 = 0.65108 2.5002 2.5000 > . ,b24985530 eV) occ01.35: 402413137E+01115618852 eV) occ=1.520 00264675814E+>00(01 10510eV) occ=1.0>0 6) occ=1.0>0 wet to 0.000 k>0 illoui2 illoui it op: 5 56 wet to 0.00010>046illoui265 k 32508 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>0 7 329653434E-010(0/-898 to 0.0c=1.0>0 illoui2 illoui it op: 5 56 wet to 0.00010>00 k 5 k 43408 2.5002 2.5000 > . 02780664is, egy 7.56: 402413137E+00>02412619is, egy66.6s: 402413137E+0-/-18615809s, egy=5i066003-8.02 992014E+>00(01 10510eV) occ=1.0>0 8 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui it op: 5 56 wet to 0.000160>0 k = 0.0000 2.5002 2.5000 > . 017679179s, egy640811003-8.02 992011E+0y o14638259s, egy=1.983 00264675814E+>00(01 10510eV) occ=1.0>0 9 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui it op: 5 56 wet to 0.000160>0 k = 0.65108 2.5002 2.5000 > . 01917997is, egy65. 10 00264675811E+>0>01273857is, egy63>0 : 0063 s1a4N82y o35080:67eV) occ60>055 00264675814E+>00(01 10510eV) occ=1.0>010 329653434E-010(06 12209eV) occ=1.->0 illoui2 illoui it op: 5 56 wet to 0.000160>768...ui = 0.76008 2.5002 2.5000 > . 019173480s, egy65. 1: 402413137E+060>02785019s, egy63>070 00264675811E+> 0.35554367eV) occ60>06: 402413134E+>00(01 10510eV) occ=1.0>01V) occ=1.0>0 wet to 0.000 k>0 illoui0 illoui it op: 5 56 wet to 0.00010>0614 k 0 illoui 3408 2.5002 2.5000 > . 0 461500s, egy64020: 402413137E+0-0.8076208i- ) occ=1.098 402413134E+>00(01 10510eV) occ=1.0>01 329653434E-010(0/-898 to 0.0c=1.0>0 illoui0 illoui it op: 5 56 wet to 0.00010>00 k 0 illoui0000 2.5002 2.5000 > . 017679389s, egy640811003-8.02 992011E+0y o14638409s, egy=1.983 00264675814E+>00(01 10510eV) occ=1.0>01 329653434E-010(06 12209eV) occ=1.0>0 illoui0 illoui it op: 5 56 wet to 0.00010>0 illoui0 illoui65108 2.5002 2.5000 > . 061003-8.02 992011E+000(40267319s, egy1b295: 402413137E+060>7902493ieV) occ01.050 380499470E+>-0.1347612is, egy=1.66: 402413134E+>00(01 10510eV) occ=1.0>014 329653434E-010(06 12209eV) occ=1.0>0 illoui0 illoui it op: 5 56 wet to 0.0001->00 k 0 illoui76008 2.5002 2.5000 > . 0>049795:5 eV) occ01.355 402413137E+01115534209i- ) occ=1.506 00264675814E+>00(01 10510eV) occ=1.0>015 329653434E-010(06 12209eV) occ=1.k>0 illoui0 ill-ui it op: 5 56 wet to 0.00010>0614 k 0 ill-0.00808 2.5002 2.5000 > . ,b21742861is, egy 407430046 2.500265-.-003265506389i- ) occ=1.498 402413137E+060>,b88102 eV) occ0>0022 00264675814E+>00(01 10510eV) occ=1.0>016) occ=1.0>0 wet to 0.000 k>0 ill-ui2 illoui it op: 5 56 wet to 0.00010>076 -k = 0.0000 2.5002 2.5000 > . 05541825 eV) occ01.5080046 2.500265-.-003263327553i- ) occ 0>005 00264675814E+>00(01 10510eV) occ=1.0>017 329653434E-010(0/-898 to 0.0c=1.0>0 ill-ui2 illoui it op: 5 56 wet to 0.00010>046ill-k = 0.65108 2.5002 2.5000 > . 01918029is, egy65. 10 00264675811E+>0>01273874is, egy63>0 : 0063 s1a4N82y o3508386i- ) occ=0>055 00264675814E+>00(01 10510eV) occ=1.0>018 329653434E-010(06 12209eV) occ=1.0>0 ill-ui2 illoui it op: 5 56 wet to 0.00010>00 -ui = 0.76008 2.5002 2.5000 > . 0>04979725 eV) occ01.355 402413137E+01115534318i- ) occ=1.506 00264675814E+>00(01 10510eV) occ=1.0>019 329653434E-010(06 12209eV) occ=1.0>0 illoui2 ill-ui it op: 5 56 wet to 0.00010>00 4 0k = 0.06808 2.5002 2.5000 > . 04992376 eV) occ01.350 00264675811E+> 0.5558178i- ) occ=1.512 154270944E+>00(01 10510eV) occ=1.0>020 329653434E-010(06 12209eV) occ=1.k>0 illoui2 ill-ui it op: 5 56 wet to 0.00010>046illoui26 =60>07008 2.5002 2.5000 > . 01917361is, egy 5. 1: 402413137E+060>02785099s, egy63>070 00264675811E+> 0.35554447eV) occ60>06: 402413134E+>00(01 10510eV) occ=1.0>02V) occ=1.0>0 wet to 0.000 k>0 ill0>0 illoui it op: 5 56 wet to 0.00010>002 -k 0 = 0.65108 2.5002 2.5000 > . ,b24985426 eV) occ01.35: 402413137E+01115618830 eV) occ=1.520 00264675814E+>00(01 10510eV) occ=1.0>02 329653434E-010(0/-898 to 0.0c=1.0>0 ill0>0 illoui it op: 5 56 wet to 0.00010>0614 -k 0 = 0.76008 2.5002 2.5000 > . 01917314is, egy 5. 1: 402413137E+060>02785009s, egy63>070 00264675811E+> 0.35553057eV) occ60>06: 402413134E+>00(01 10510eV) occ=1.0>02 329653434E-010(06 12209eV) occ=1.0>0 illoui ill-ui it op: 5 56 wet to 0.0001->00 k 2 =-0.00808 2.5002 2.5000 > . ,b217428450s, egy6407430046 2.500265-.-003265506795i- ) occ=1.498 402413137E+060>,b88204 eV) occ0>0022 00264675814E+>00(01 10510eV) occ=1.0>024 329653434E-010(06 12209eV) occ=1.oui2 illoui ill-ui it op: 5 56 wet to 0.00010>00 illoui0 2 =60>07008 2.5002 2.5000 > . 019173480s, egy65. 1: 402413137E+060>0278516is, egy63>070 00264675811E+> 0.35552697eV) occ60>06: 402413134E+>00(01 10510eV) occ=1.0>025 329653434E-010(06 12209eV) occ=1.k>0 illoui ill-ui it op: 5 56 wet to 0.00010>00 k = 1.08608 2.5002 2.5000 > . ,b24985607 eV) occ01.35: 402413137E+01115618885 eV) occ=1.520 00264675814E+>00(01 10510eV) occ=1.0>026) occ=1.0>0 wet to 0.000 k>0 illoui illoui2 it op: 5 56 wet to 0.00010>00 k 0.0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>027 329653434E-010(0/-898 to 0.0c=1.0>0 illoui illoui2 it op: 5 56 wet to 0.00010>00 illoui0 k 00008 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>028 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui2 it op: 5 56 wet to 0.0001->00 k k 00808 2.5002 2.5000 > . 017679160s, egy640811003-8.02 992011E+0y o14638329s, egy=1.983 00264675814E+>00(01 10510eV) occ=1.0>029 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui2 it op: 5 56 wet to 0.0001->0614 k = 0. 0008 2.5002 2.5000 > . 01918029is, egy65. 10 00264675811E+>0>01273893is, egy63>0 : 0063 s1a4N82y o3508252 eV) occ=0>055 00264675814E+>00(01 10510eV) occ=1.0>030 329653434E-010(06 12209eV) occ=1.->0 illoui illoui2 it op: 5 56 wet to 0.0001->002 k 0 = 0.-002 2.5002 2.5000 > . 01917326is, egy65. 1: 402413137E+060>02785119s, egy63>070 00264675811E+> 0.35551497eV) occ60>06: 402413134E+>00(01 10510eV) occ=1.0>03V) occ=1.0>0 wet to 0.000 k>0 illoui2 illoui2 it op: 5 56 wet to 0.00010>046illoui265 k 00008 2.5002 2.5000 > . 02780645is, egy67.56: 402413137E+00>024126119s, egy66.6s: 402413137E+0-/-1861577is, egy=5i066003-8.02 992014E+>00(01 10510eV) occ=1.0>03 329653434E-010(0/-898 to 0.0c=1.0>0 illoui2 illoui2 it op: 5 56 wet to 0.00010>00 k = 0.00808 2.5002 2.5000 > . ,b245070019s, egy12o294 380499470E+>,b232035850s, egy68.71: 402413137E+0y o2535697C.c) occ-6.900 380499474E+>00(01 10510eV) occ=1.0>03 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui2 it op: 5 56 wet to 0.000160>0 k = 0. 0008 2.5002 2.5000 > . ,b2380b653is, egy111350 380499470E+>-0.2397900C.c) occ-6.525 00264675814E+>00(01 10510eV) occ=1.0>034 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui2 it op: 5 56 wet to 0.000160>0 k = 0.-002 2.5002 2.5000 > . ,b23275191is, egy68.912 154270944N82,b21763075is, egy6407980046 2.500265-0E+>y o14627519s, egy=1.980 380499474E+>00(01 10510eV) occ=1.0>035 329653434E-010(06 12209eV) occ=1.k>0 ill0>0 ill-ui2 it op: 5 56 wet to 0.00010>0768ll-uin6 =-ui 3408 2.5002 2.5000 > . 04992296 eV) occ01.3580046 2.500265-0E+>y o5558170i- ) occ=1.512 154270944E+>00(01 10510eV) occ=1.0>036) occ=1.0>0 wet to 0.000 k>0 illoui0 illoui2 it op: 5 56 wet to 0.00010>0614 k 0 illoui00808 2.5002 2.5000 > . 017679379s, egy640811003-8.02 992011E+0y o14638419s, egy=1.983 00264675814E+>00(01 10510eV) occ=1.0>037 329653434E-010(0/-898 to 0.0c=1.0>0 illoui0 illoui2 it op: 5 56 wet to 0.00010>00 k 0 illoui 0008 2.5002 2.5000 > . ,b2380b667is, egy111350 380499470E+>-0.2397907C.c) occ-6.525 00264675814E+>00(01 10510eV) occ=1.0>038 329653434E-010(06 12209eV) occ=1.0>0 illoui0 illoui2 it op: 5 56 wet to 0.00010>0 illoui0 illoui-002 2.5002 2.5000 > . ,b24504106C.c) occ12o284 380499470E+>,b23210644is, egy68.73: 402413137E+0y o25346i2C.c) occ-6.89: 402413134E+>00(01 10510eV) occ=1.0>039 329653434E-010(06 12209eV) occ=1.0>0 illoui0 ill-ui2 it op: 5 56 wet to 0.00010>00 k 0 ill-ui 3408 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>040 329653434E-010(06 12209eV) occ=1.k>0 illoui0 ill-ui2 it op: 5 56 wet to 0.00010>0614 k 0 ill-0.0000 2.5002 2.5000 > . 0>049795:2 eV) occ01.355 402413137E+01115534234i- ) occ=1.506 00264675814E+>00(01 10510eV) occ=1.0>04V) occ=1.0>0 wet to 0.000 k>0 ill0>02 illoui2 it op: 5 56 wet to 0.00010>076 -k = 0. 0008 2.5002 2.5000 > . 01918042is, egy65. 10 00264675811E+>0>01273886is, egy63>0 : 0063 s1a4N82y o3508427 eV) occ=0>055 00264675814E+>00(01 10510eV) occ=1.0>04 329653434E-010(0/-898 to 0.0c=1.0>0 ill0>02 illoui2 it op: 5 56 wet to 0.00010>046ill-k = 0.-002 2.5002 2.5000 > . ,b23275158is, egy68.912 154270944N82,b21763077is, egy6407980046 2.500265-0E+>y o14627680s, egy=1.980 380499474E+>00(01 10510eV) occ=1.0>04 329653434E-010(06 12209eV) occ=1.0>0 illoui2 ill-ui2 it op: 5 56 wet to 0.000160>0 k =-ui 3408 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>044 329653434E-010(06 12209eV) occ=1.oui2 illoui ill-ui2 it op: 5 56 wet to 0.00010>00 k =-0.0000 2.5002 2.5000 > . ,b23275213is, egy68.912 154270944N82,b21763070is, egy6407980046 2.500265-0E+>y o14627419s, egy=1.980 380499474E+>00(01 10510eV) occ=1.0>045 329653434E-010(06 12209eV) occ=1.k>0 illoui ill-ui2 it op: 5 56 wet to 0.00010>046illoui26 =60>65108 2.5002 2.5000 > . 01917989is, egy65. 10 00264675811E+>0>01273861is, egy63>0 : 0063 s1a4N82y o3507964 eV) occ=0>055 00264675814E+>00(01 10510eV) occ=1.0>046) occ=1.0>0 wet to 0.000 k>0 ill-ui illoui2 it op: 5 56 wet to 0.00010>002 -k 0 = 0.-002 2.5002 2.5000 > . 01917305is, egy65. 1: 402413137E+060>0278504is, egy63>070 00264675811E+> 0.35551927eV) occ60>06: 402413134E+>00(01 10510eV) occ=1.0>047 329653434E-010(0/-898 to 0.0c=1.0>0 illoui ill-ui2 it op: 5 56 wet to 0.000160>614 k =-ui 3408 2.5002 2.5000 > . 04992180 eV) occ01.3580046 2.500265-0E+>y o5558258i- ) occ=1.512 154270944E+>00(01 10510eV) occ=1.0>048 329653434E-010(06 12209eV) occ=1.0>0 illoui ill-ui2 it op: 5 56 wet to 0.000160>0 k 2 =-0.0000 2.5002 2.5000 > . 0>04979711 eV) occ01.355 402413137E+01115534456i- ) occ=1.506 00264675814E+>00(01 10510eV) occ=1.0>049 329653434E-010(06 12209eV) occ=1.0>0 illoui ill-ui2 it op: 5 56 wet to 0.00010>0 illoui0 2 =60>65108 2.5002 2.5000 > . 01918008is, egy65. 10 00264675811E+>0>01273885is, egy63>0 : 0063 s1a4N82y o3508092 eV) occ=0>055 00264675814E+>00(01 10510eV) occ=1.0>050 329653434E-010(06 12209eV) occ=1.k>0 illoui ill-ui2 it op: 5 56 wet to 0.00010>00 k 0.76008 2.5002 2.5000 > . 05542310 eV) occ01.5080046 2.500265-.-003263328035i- ) occ 0>006 00264675814E+>00(01 10510eV) occ=1.0>05V) occ=1.0>0 wet to 0.000 k>0 illoui illoui0 it op: 5 56 wet to 0.00010>00 k 0. 3408 2.5002 2.5000 > . 0 46224is, egy6402080046 2.500265-.-00-0.8075783i- ) occ=1.098 402413134E+>00(01 10510eV) occ=1.0>05 329653434E-010(0/-898 to 0.0c=1.0>0 illoui illoui0 it op: 5 56 wet to 0.00010>0 illoui0 -0.-002 2.5002 2.5000 > . 017679079s, egy640811003-8.02 992011E+0y o14638239s, egy=1.983 00264675814E+>00(01 10510eV) occ=1.0>05 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui0 it op: 5 56 wet to 0.000160>0 k 2 =-0. 0008 2.5002 2.5000 > . -0.13476239s, egy=1.66: 402413134E+>00(01 10510eV) occ=1.0>054 329653434E-010(06 12209eV) occ=1.0>0 illouin zone s0 it op: 5 56 wet to 0.000160>614 k =-ui0000 2.5002 2.5000 > . 0>04979799 eV) occ01.355 402413137E+01115534508i- ) occ=1.506 00264675814E+>00(01 10510eV) occ=1.0>055 329653434E-010(06 12209eV) occ=1.k>0 ill0>0 illoui0 it op: 5 56 wet to 0.00010>002 -k 0 = 0.00008 2.5002 2.5000 > . ,b217428360s, egy6407430046 2.500265-.-003265507029i- ) occ=1.490 00264675811E+>,b2,b88317ieV) occ0>0022 00264675814E+>00(01 10510eV) occ=1.0>056) occ=1.0>0 wet to 0.000 k>0 illoui2 illoui0 it op: 5 56 wet to 0.00010>046illoui26 =60>-002 2.5002 2.5000 > . 017679089s, egy640811003-8.02 992011E+0y o1463817is, egy=1.983 00264675814E+>00(01 10510eV) occ=1.0>057 329653434E-010(0/-898 to 0.0c=1.0>0 illoui2 illoui0 it op: 5 56 wet to 0.00010>00 k =-0. 0008 2.5002 2.5000 > . ,b2380b640is, egy111350 380499470E+>-0.23978959s, egy=6.525 00264675814E+>00(01 10510eV) occ=1.0>058 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui0 it op: 5 56 wet to 0.000160>0 k = 0.0000 2.5002 2.5000 > . ,b24504097is, egy12o284 380499470E+>,b23210629is, egy68.73: 402413137E+0y o25346i49s, egy=6.89: 402413134E+>00(01 10510eV) occ=1.0>059 329653434E-010(06 12209eV) occ=1.0>0 ill-ui2 illoui0 it op: 5 56 wet to 0.00010>046 -k = 0.0 it 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>060 329653434E-010(06 12209eV) occ=1.k>0 ill-ui2 illoui0 it op: 5 56 wet to 0.00010>0768ll-uin6 =-ui0000 2.5002 2.5000 > . 0>04979810 eV) occ01.355 402413137E+01115534397i- ) occ=1.506 00264675814E+>00(01 10510eV) occ=1.0>06V) occ=1.0>0 wet to 0.000 k>0 illoui0 illoui0 it op: 5 56 wet to 0.00010>0614 k 0 ill-0. 0008 2.5002 2.5000 > . 7902476 eV) occ01.050 380499470E+>-0.13476149s, egy=1.66: 402413134E+>00(01 10510eV) occ=1.0>06 329653434E-010(0/-898 to 0.0c=1.0>0 illoui0 illoui0 it op: 5 56 wet to 0.00010>00 k 0 ill-0.0000 2.5002 2.5000 > . ,b24504099is, egy12o284 380499470E+>,b23210641is, egy68.73: 402413137E+0y o25346i2C.c) occ-6.89: 402413134E+>00(01 10510eV) occ=1.0>06 329653434E-010806 12209eV) occ=1.0>0 illoui0 illoui0 it op: 5 56 wet to 0.00010>0 illoui0 illoui0 it 2.5002 2.5000 > . y o2947567is, egy-8.021 00264675814ET ofseBANDt o 1051111111111111=74738is,2== === S=== Conta11111o 1 333 = 0= ui0 iiiiiiiiiiiiiis, 0= 0to 0.0 ui0 iiiiiiiiiiiiiis, 0= == ======================== =g 1dient c5111015o 10= ======================== Trans015o 10force removed: egy6 ui0 iiigy6 ui0 iiigy6 ui0 iii)t wet to 0.3333333333333 I 10 1dients 33333333333333333 I 10Posi5o 1s: wet to 1 C to egy6 ui0 iiigy6 ui0 iiigy6 ui0 iii ) - fixed wet to 2 C to egy6 1.36612 to 2.36619gy6 ui966ii ) - fixed I 10Forces: wet to 1 C to egy6 ui0 iiigy6 ui0 iiigy6 ui0 iii ) wet to 2 C to egy6 ui0 iiigy6 ui0 iiigy6 ui0 iii ) wet to C.O.M. egy6 ui0 iiigy6 ui0 iiigy6 ui0 iii ) wet to 33333333333333333333333333333333333333333333333 wet to |F|t to 3 ui0 iiiiis, wet to |F|/ncorrc3 ui0 iiiiis, wet to max|Fatom|3 ui0 iiiiis, occ0>0000 /Angstrom)t pseudopotent. V is not correctly0formatted: C.cpp2 = pseudopotent. V is not correctly0formatted-bad b>00(iou10510e: C.cpp2 = G o 111ed0formatted_stress_filename: ./perm5/C.cpp2== ====================== =gStress c5111015o 10= ======================t wet to 0.3333333333333 ke 33333333333333 wet tSc3 occ0=1.3409 0>06710( c0>000048 ) wet to egy6 ui0 i81cc0=1.0(088gy6 ui0 i81c) wet to egy6 ui=7460gy6 ui=7459cc0=1.42241 ) wet to 333333333333333333333333333333333333333333333333333 wet to |S|t to =00(24637is,V wet to pressure 3 -.131is,) au wet to et to 3 -.385is,3 Mbar wet to et to 3 -.385is,5 GPa wet to et to 3 -.38iis,9 atm == ====================== =gStress c5111015o 10= ======================t wet to 0.3333333333333 coulomb 33333333333333 wet tSc3 occ0=ui0781igy6 ui03928gy6 ui0 i15 ) wet to egy6 ui0 i27cc0=ui06750 y6 ui0 i27c) wet to egy6 ui02778gy6 ui02778gy6=ui08289 ) wet to 333333333333333333333333333333333333333333333333333 wet to |S|t to =00(14358is, wet to pressure 3 -.762i-,) au wet to et to 3 -.224is,2 Mbar wet to et to 3 -.224is,4 GPa wet to et to 3 -.221is,8 atm == ====================== =gStress c5111015o 10= ======================t wet to 0.3333333333333 lo550033333333333333 wet tSc3 occ0 ui05074gy6=ui02635gy6=ui00064c) wet to egy6=ui0011 0>004337gy6=ui00112c) wet to egy6=ui01862gy6=ui0186 0>005405 ) wet to 333333333333333333333333333333333333333333333333333 wet to |S|t to =00(93637i-,V wet to pressure 3 >0494i-,) au wet to et to 3 0(145is,2 Mbar wet to et to 3 0(145is,4 GPa wet to et to 3 0(143is,8 atm == ====================== =gStress c5111015o 10= ======================t wet to 0.3333333333333 nonlo550033333333333333 wet tSc3 occ0 ui04839gy6=ui02425gy6=ui00004c) wet to egy6=ui000 7 0204187gy6=ui000 7 ) wet to egy6=ui01715gy6=ui01715gy60>005134 ) wet to 333333333333333333333333333333333333333333333333333 wet to |S|t to =00(88923i-,V wet to pressure 3 >0472i-,) au wet to et to 3 0.139is,2 Mbar wet to et to 3 0(139is,4 GPa wet to et to 3 0(137is,8 atm == ====================== =gStress c5111015o 10= ======================t wet to 0.3333333333333 xc1033333333333333 wet tSc3 occ0 ui27165gy6=ui13592gy6=ui00006c) wet to egy6=ui00011cc0 ui2352illo11100011c) wet to egy6=ui09611cc0=ui09611cc0,b228815 ) wet to 333333333333333333333333333333333333333333333333333 wet to |S|t to =00(499099s, wet to pressure 3 >02659s, au wet to et to 3 0.780is,2 Mbar wet to et to 3 0(780is,4 GPa wet to et to 3 0(769is,8 atm == ====================== =gStress c5111015o 10= ======================t wet to 0.3333333333333 xc033333333333333 wet tSc3 occ0 ui27165gy6=ui13592gy6=ui00006c) wet to egy6=ui00011cc0 ui2352illo11100011c) wet to egy6=ui09611cc0=ui09611cc0,b228815 ) wet to 333333333333333333333333333333333333333333333333333 wet to |S|t to =00(499099s, wet to pressure 3 >02659s, au wet to et to 3 0.780is,2 Mbar wet to et to 3 0(780is,4 GPa wet to et to 3 0(769is,8 atm == ====================== =gStress c5111015o 10= ======================t wet to 0.3333333333333 ewald033333333333333 wet tSc3 occ0 1204905gy6=ui524 7 020 i29 ) wet to egy6 ui0 i5 0>090877 020 i52c) wet to egy6=ui37059gy6=ui37058cc0 1211258 ) wet to 333333333333333333333333333333333333333333333333333 wet to |S|t to =00(19270is,V wet to pressure 3 >01i2C.c) au wet to et to 3 0.3019s,3 Mbar wet to et to 3 0.3019s,5 GPa wet to et to 3 o297is,9 atm == ====================== =gStress c5111015o 10= ======================t wet to 0.3333333333333 s ofseg 1dient 33333333333333 wet tSc3 occ0 ui0 i8illo11100014cc0 ui0 i18 ) wet to egy6 ui0 i30 y6 ui0 i84gy6 ui0 i30 ) wet to egy6=ui000 9llo11100010 y6 ui0 i78 ) wet to 333333333333333333333333333333333333333333333333333 wet to |S|t to =00(14884i-,2 wet to pressure 3 >0809i- 3 au wet to et to 3 0.238is, Mbar wet to et to 3 0.238is,2lGPa wet to et to 3 o2359s,6 atm = wet todE/dato 3 y6 ui0 i84 wet todE/dbto 3 y6 ui0 i84 wet todE/dcto 3 y6 ui0 i84 wet todE/dalpha 3 y6 ui0 173 wet todE/dbeta 3 y6 ui0 i48 3 todE/dgamma 3 y611100045 == ====================== =gStress c5111015o 10= ======================t wet to 0.3333333333333 InternfseStress Tensor 33333333333333 wet tSc3 occ0=ui00 i5cc0=ui00 i2gy6=ui00001c) wet to egy6=ui00 i2gy6=ui00007gy6=ui00 i2g) wet to egy6=ui00 i1gy6=ui00 i2gy6=ui00004 ) wet to 333333333333333333333333333333333333333333333333333 wet to |S|t to =00(103497eV3 wet to pressure 3 -.533i-,4 au wet to et to 3 -.157i- ) Mbar wet to et to 3 -.157is,1 GPa wet to et to 3 -.155is,5 atm = Writing Crysofslog 1phic Informato 10File:./perm5/diamondfcc555.opt.cif we- cell not shif1ed0(nwpw:cif_shif1_cell .false.) output psi filename:./perm5/diamondfcc.movecs== == Timing ==t cput16((in seconds prologu ct1nn:1/-165892is,V wmain loopct1nn:1/-337292is,V wepilogu ct1nn:1/-359252is, s ofselectt1nn:1/-5391099s,V wcput16(/0000nn:1/-1249239s, to egy6 27teval1015o 1s,gy6 11clinesearches)t T16((0pent doing s ofselectt11110000 wFFTs nn:1/-779418i- ) ,b2288673i-,2 wdot products nn:1/-2452239s, t>0908233i-,2 wgeodesic nn:1/-184iiiis, 0>0681482i-,2 wffm_dgemm nn:1/-0 iiiiis, ui0 iiiiis, wfmf_dgemm nn:1/-0 iiiiis, ui0 iiiiis, wm_diagonfsize nn:1/-0 iiiiis, ui0 iiiiis, wwe- m_tredq nn:1/-0 iiiiis, ui0 iiiiis, wwe- m_getdiags nn:1/-0 iiiiis, ui0 iiiiis, wwe- m_tqliq nn:1/-0 iiiiis, ui0 iiiiis, wwe- m_eigsrt nn:1/-0 iiiiis, ui0 iiiiis, wexchange corre015o 10 nn:1/-9538:5 eV) 1/-353287i-,2 wlo5500pseudopotent. Vs nn:1/-129580 eV26 ui=79928i- 4 wnon-lo5500pseudopotent. Vs nn:1/-989439 eV) 1/-366459i- 2 w al potent. Vs nn:1/-237298 eV26 ui878881i- 4 wexc-corrinterac5o 10 nn:1/-454390 eV) 1/-168293i-,2 wstructure fac5ors nn:1/-451132 eV26 ui1670867eV3 wphase fac5ors nn:1/-0 iiiiis, ui0 iiiiis, wmasking and packing nn:1/-935608i- ) ,b2346522i-,2 wqueu fft nn:1/-588229is, 0. 00863i-,V wqueu fft (seS. V) nn:1/-339559is, 0.125763i-,V wqueu fft (message passing)nn:1/-220317is, ui815990 eV2 wHFX potent. V nn:1/-0 iiiiis, ui0 iiiiis, wqmmm LJ nn:1/-0 iiiiis, ui0 iiiiis, wqmmm residu V Q nn:1/-0 iiiiis, ui0 iiiiis, wet 4E807JOB COMPLET= ddddd* tolerance ok. i24raion ert tS000 Eo 105111111Delta E111Gmax11111Grms Xrms Xmax111Wfslt16( teeeeteeeeeeeeeeeeeeee eeeeeeee eeeeeeee eeeeeeee eeeeeeee eeeeeeee eeeeeeee @ 7 -11.11=747380=1.3DeV6 ui0 i84gyui0 i38 020 i24gyui0 i52 88. wet to ok ok wet to 0.********************************************************** wet to 0.* wet to * wet to 0.* wet to NWPWeBANDtC5111015o 10 * wet to 0.* wet to * wet to 0.* w[(10 in eg 100 ou/Stiefelwmanifold implement15o 1)] * wet to 0.* wet to * wet to 0.* wwwwwwww[ NorthWest Chemistry implement15o 1 ] * wet to 0.* wwwwwwww * wet to 0.* wwwwwwwwwwwwwwwverso 1 #1.10 y601/31/03 * wet to 0.* wwwwwwwwwwwwwww * wet to 0.* wA pseudopotent. V plane-task band structure prog 1m * wet to 0.* wwithE+>00(01 10510eVsampling for optimizing crysofss,g* wet to 0.* wslabs,gand polymers.11Develop egby Eric J. Bylaska * wet to 0.* w, Edoardo Apra,gand Patrick Nichols JIT * wet to 0.* wwwwwwwwwwwwwww * wet to 0.********************************************************** wet 4E807JOB ==== = ddddddd* tolerance ok. i24raion ert wet to 0.3333333333333333rinput data 333333333333333333333333 B>00(iou10Z10eVVec5ors do not match! = pseudopotent. V is not correctly0formatted: C.cppwwwww = pseudopotent. V is not correctly0formatted---bad b>00(iou10510e: C.cppwwwww = G o 111ed0formatted_filename: ./perm5/C.cpp Error reading psi - bad unitcell te Ignored if th fo0(0wing p ff to is set te set nwpw:psi_no015tice .true. Error reading psi - bad unitcell te Ignored if th fo0(0wing p ff to is set te set nwpw:psi_no015tice .true. Error reading psi - bad unitcell te Ignored if th fo0(0wing p ff to is set te set nwpw:psi_no015tice .true. rinput psi filename:./perm5/diamondfcc.movecs=Warning - Orthogonfsiz15o 1 performed, ====,510e: 1gy62 wet to - error(before)34E-0174904 eV5 egy>0 iiiiis,1) wet to - error(afto )3 ui133227 e14 egy>0 iiiiis,1) Warning - Orthogonfsiz15o 1 performed, ====,510e: 1gy65 wet to - error(before)34E-0592996 eV5 egy>0399999is,1) wet to - error(afto )3 ui177636ie14 egy>0 iiiiis,1) Warning - Orthogonfsiz15o 1 performed, ====,510e: 1gy66 wet to - error(before)34E-0174904 eV5 egy>0 iiiiis,1) wet to - error(afto )3 ui355271ie14 egy>0 iiiiis,1) Warning - Orthogonfsiz15o 1 performed, ====,510e: 1gy68 wet to - error(before)34E-0471517ieV6 egy>0 iiiiis,1) wet to - error(afto )3 ui444089ie14 egy>0 iiiiis,1) Warning - Orthogonfsiz15o 1 performed, ====,510e: 1gy12 wet to - error(before)34E-0442822i-,6 egy>0 iiiiis,1) wet to - error(afto )3 ui355271ie14 egy>0 iiiiis,1) Warning - Orthogonfsiz15o 1 performed, ====,510e: 1gy14 wet to - error(before)34E-0595309i- 5 egy>0399999is,1) wet to - error(afto )3 ui888178i-15 egy>0 iiiiis,1) Warning - Orthogonfsiz15o 1 performed, ====,510e: 1gy18 wet to - error(before)34E-0595311 eV5 egy>0399999is,1) wet to - error(afto )3 ui222045ie14 egy>0 iiiiis,1) Warning - Orthogonfsiz15o 1 performed, ====,510e: 1gy19 wet to - error(before)34E-0595129i- 5 egy>0399999is,1) wet to - error(afto )3 ui266454ie14 egy>0 iiiiis,1) Warning - Orthogonfsiz15o 1 performed, ====,510e: 1gy21 wet to - error(before)34E-0592993i- 5 egy>0399999is,1) wet to - error(afto )3 ui266454ie14 egy>0 iiiiis,1) Warning - Orthogonfsiz15o 1 performed, ====,510e: 1gy25 wet to - error(before)34E-0592997 eV5 egy>0399999is,1) wet to - error(afto )3 ui177636ie14 egy>0 iiiiis,1) Warning - Orthogonfsiz15o 1 performed, ====,510e: 1gy26 wet to - error(before)34E-0174904 eV5 egy>0 iiiiis,1) wet to - error(afto )3 ui888178i-15 egy>0 iiiiis,1) Warning - Orthogonfsiz15o 1 performed, ====,510e: 1gy28 wet to - error(before)34E-0574395i- 7 egy>0 iiiiis,1) wet to - error(afto )3 ui888178i-15 egy>0 iiiiis,1) Warning - Orthogonfsiz15o 1 performed, ====,510e: 1gy33 wet to - error(before)34E-0698582i-,5 egy>0399999is,1) wet to - error(afto )3 ui444089ie14 egy>0 iiiiis,1) Warning - Orthogonfsiz15o 1 performed, ====,510e: 1gy34 wet to - error(before)34E-0110983 eV5 egy>0 iiiiis,1) wet to - error(afto )3 ui888178i-15 egy>0 iiiiis,1) Warning - Orthogonfsiz15o 1 performed, ====,510e: 1gy35 wet to - error(before)34E-0595127 eV5 egy>0399999is,1) wet to - error(afto )3 ui355271ie14 egy>0 iiiiis,1) Warning - Orthogonfsiz15o 1 performed, ====,510e: 1gy36 wet to - error(before)34E-0442808i- 6 egy>0 iiiiis,1) wet to - error(afto )3 ui0 iiiiis, egy>0 iiiiis,1) Warning - Orthogonfsiz15o 1 performed, ====,510e: 1gy37 wet to - error(before)34E-0698582i-,5 egy>0399999is,1) wet to - error(afto )3 ui888178i-15 egy>0 iiiiis,1) Warning - Orthogonfsiz15o 1 performed, ====,510e: 1gy40 wet to - error(before)34E-0595308i-,5 egy>0399999is,1) wet to - error(afto )3 ui0 iiiiis, egy>0 iiiiis,1) Warning - Orthogonfsiz15o 1 performed, ====,510e: 1gy42 wet to - error(before)34E-0110978 eV5 egy>0 iiiiis,1) wet to - error(afto )3 ui444089ie15 egy>0 iiiiis,1) Warning - Orthogonfsiz15o 1 performed, ====,510e: 1gy44 wet to - error(before)34E-0110985 eV5 egy>0 iiiiis,1) wet to - error(afto )3 ui266454ie14 egy>0 iiiiis,1) Warning - Orthogonfsiz15o 1 performed, ====,510e: 1gy47 wet to - error(before)34E-0595122i-,5 egy>0399999is,1) wet to - error(afto )3 ui266454ie14 egy>0 iiiiis,1) Warning - Orthogonfsiz15o 1 performed, ====,510e: 1gy48 wet to - error(before)34E-0595307 eV5 egy>0399999is,1) wet to - error(afto )3 ui0 iiiiis, egy>0 iiiiis,1) Warning - Orthogonfsiz15o 1 performed, ====,510e: 1gy52 wet to - error(before)34E-0574413i- 7 egy>0 iiiiis,1) wet to - error(afto )3 ui266454ie14 egy>0 iiiiis,1) Warning - Orthogonfsiz15o 1 performed, ====,510e: 1gy54 wet to - error(before)34E-0595309i- 5 egy>0399999is,1) wet to - error(afto )3 ui0 iiiiis, egy>0 iiiiis,1) Warning - Orthogonfsiz15o 1 performed, ====,510e: 1gy56 wet to - error(before)34E-0471508i- 6 egy>0 iiiiis,1) wet to - error(afto )3 ui0 iiiiis, egy>0 iiiiis,1) Warning - Orthogonfsiz15o 1 performed, ====,510e: 1gy57 wet to - error(before)34E-0698582i-,5 egy>0399999is,1) wet to - error(afto )3 ui888178i-15 egy>0 iiiiis,1) Warning - Orthogonfsiz15o 1 performed, ====,510e: 1gy60 wet to - error(before)34E-0595312i-,5 egy>0399999is,1) wet to - error(afto )3 ui888178i-15 egy>0 iiiiis,1) Fixed o 1 posi5o 1s: to 1cc0,2 == number of processors used: 4 processor grid :to 1cxto 1cxto 4 parallelwmapping : hilbert op5o 1s: wet tboundary condi5o 1s 3 periodic (verso 13) wet telectr 1 ==== = restricted wet texchange-corre015o 10= PBE96 eWhitegand Bird) p ff to iz15o 1 elements involved on th clusto : wet t1: C to cor charge: 4.0 lmax=2 wet to o comment : P ff to ized0(J.Phys.Chem., vol 100, p ge 6966) Hamma1 psp wet to o pseudpotent. V type nn:1/ wet to o highest angular comp10ent nn:12 wet to o lo5500potent. V used nn:12 wet to o number of non-lo5500projec5o 1s: to4 wet to o cutoffc3 ui8 illoui85illoui85i s ofsecharge: ui0 i atomic comp1si5o 1: wet C nn:2== number of electr 1s: ==== up3 y64.0ill==== down3 y64.0il(fourier space)= number of .5002 s: t==== up3 y6 y64ll==== down3 y6 y64l(fourier space)= supercell: wet t015tice: a1000104.09illo2.363 ui0 1 > wet to a200010>0 10104.723 ui0 1 > wet to a3000101.364llo2.363 3i856 > wet treciprocal: b1000101.53 k 0 ill-0.543 > wet to b2000160>7690101.3 -0.543 > wet to b300010>0 illoui0 illo1.630 > wet t015tice: a=0104.723 b=0104.723 c=0104.723 wet to alpha=>059.965 beta=>059.965 gamma=>059.965 wet tvolume : 74.5 wet tewald0summato 1: cut 1dius3 y63.0illand 68 wet to madelung=o1.79174708 b>00(01 10510e: wet tnumber of 510eV) occs: to 63 wet t29653434Eoui00( ks00 k>0 illoui illoui il>, k00010>00 k = 0. 0008 wet t29653434Eoui00( ks00 k>0 illouin zone s il>, k00010>0 illoui0 = 0.-002 wet t29653434Eoui00( ks00 k>00 illouin zone s il>, k000160>0 8lloui0 = 0.4352 wet t29653434Eoui00( ks00 0>0 illouin zone s il>, k000160>615lloui0 = 0.0000 wet t29653434Eoui00( ks00 0>0 illoui illoui il>, k0001->0022lloui0 = 0.6522 wet t29653434Eoui00( ks00 k>0 illoui2 illoui il>, k00010>00 k = 0.-002 wet t29653434Eoui00( ks00 k>0 illoui2 illoui il>, k00010>00 k = 0.4352 wet t29653434Eoui00( ks00 k>00 illoui2 illoui il>, k000160>0 k = 0.0000 wet t29653434Eoui00( ks00 0>0 illoui2 illoui il>, k0001->00 k = 0.6522 wet t29653434Eoui00( ks00 ->0 illoui2 illoui il>, k0001->0768ll k = 0.7612 wet t29653434Eoui00( ks00 k>0 illoui0 illoui il>, k00010>0615lloui0 illoui 352 wet t29653434Eoui00( ks00 k>0 illoui0 illoui il>, k00010>00 k illoui0000 wet t29653434Eoui00( ks00 0>0 illoui0 illo s il>, k00010>0 illoui illoui6522 wet t29653434Eoui00( ks00 ->0 illoui0 illoui il>, k0001->00 k illoui7612 wet t29653434Eoui00( ks00 k>0 illoui0 ill-ui il>, k00010>0615lloui0 ill-0.8692 wet t29653434Eoui00( ks00 k>0 ill-ui2 illoui il>, k00010>0768ll-uin6 =oui0000 wet t29653434Eoui00( ks00 0>0 ill-ui2 illoui il>, k00010>00 -k = 0.6522 wet t29653434Eoui00( ks00 oui0 ill-0.2 illoui il>, k00010>00 -k = 0.7612 wet t29653434Eoui00( ks00 k>0 illoui2 ill-ui il>, k00010>00 k =-0.8692 wet t29653434Eoui00( ks00 k>0 illoui2 ill-ui il>, k00010>00 k =->00782 wet t29653434Eoui00( ks00 k>0 ill-uin zone s il>, k00010>0022ll-k 0 3 = 0.6522 wet t29653434Eoui00( ks00 oui ill0>0 illoui il>, k00010>0615ll-k 0 = 0.7612 wet t29653434Eoui00( ks00 k>00 illouin zon-ui il>, k0001->00 k 2 =-0.0092 wet t29653434Eoui00( ks00 k>02 illoui ill-ui il>, k00010>0 illoui0 =->00782 wet t29653434Eoui00( ks00 k>0 illoui ill-ui il>, k00010>00 k = 1.08008 wet t29653434Eoui00( ks00 k>0 illoui illoui2 il>, k00010>00 k = 0.0000 wet t29653434Eoui00( ks00 k>02 illoui illoui2 il>, k00010>0 illoui0 = 0.0 it wet t29653434Eoui00( ks00 k>00 illouin zonoui2 il>, k0001->00 k 2 = 0.0000 wet t29653434Eoui00( ks00 0>0 illouin zone s2 il>, k0001->0615lloui0 = 0. 0008 wet t29653434Eoui00( ks00 0>0 illoui illoui2 il>, k0001->0022lloui0 = 0.-002 wet t29653434Eoui00( ks00 k>0 illoui2 illoui2 il>, k00010>00 k = 0.0 it wet t29653434Eoui00( ks00 k>0 illoui2 illoui2 il>, k00010>00 k = 0.0000 wet t29653434Eoui00( ks00 k>00 illoui2 illoui2 il>, k0001->00 k = 0. 0008 wet t29653434Eoui00( ks00 0>0 illoui2 illoui2 il>, k0001->00 k = 0.-002 wet t29653434Eoui00( ks00 k>0 ill0>0 ill-ui2 il>, k00010>0768ll-uin6 =-ui 352 wet t29653434Eoui00( ks00 k>0 illoui0 illoui2 il>, k00010>0615lloui0 illoui0000 wet t29653434Eoui00( ks00 k>02 illoui0 illoui2 il>, k00010>00 k 0 illoui 0008 wet t29653434Eoui00( ks00 k>00 illoui0 illoui2 il>, k00010>00 illoui0 illoui-002 wet t29653434Eoui00( ks00 k>0 illoui0 ill-ui2 il>, k00010>00 k 0 ill-ui 352 wet t29653434Eoui00( ks00 k>0 illoui0 ill-ui2 il>, k00010>0615lloui0 ill-0.0000 wet t29653434Eoui00( ks00 0>0 ill0>02 illoui2 il>, k00010>0768ll-uin6 =oui 0008 wet t29653434Eoui00( ks00 k>0 ill0>02 illoui2 il>, k00010>00 -k = 0.-002 wet t29653434Eoui00( ks00 k>00 illoui ill-ui2 il>, k000160>0 k = 0. 352 wet t29653434Eoui00( ks00 k>0 illoui ill-ui2 il>, k00010>00 k = 0.0000 wet t29653434Eoui00( ks00 0>0 illoui ill-ui2 il>, k00010>00 k =->06522 wet t29653434Eoui00( ks00 k>0 ill-ui illoui2 il>, k00010>0022ll-k 0 = 0.-002 wet t29653434Eoui00( ks00 0>0 illouin zon-ui2 il>, k000160>615lloui0 = 0. 352 wet t29653434Eoui00( ks00 k>00 illouin zon-ui2 il>, k0001->00 k 2 = 0.0000 wet t29653434Eoui00( ks00 0>0 illouin zon-ui2 il>, k00010>0 illoui0 =->06522 wet t29653434Eoui00( ks00 k>0 illouin zon-ui2 il>, k00010>00 k 2 = 0.7612 wet t29653434Eoui00( ks00 k>0 illoui illoui0 il>, k00010>00 k 2 = 0. 352 wet t29653434Eoui00( ks00 k>0 illoui illoui0 il>, k00010>0 illoui0 =->0-002 wet t29653434Eoui00( ks00 k>00 illouin zone s0 il>, k0001->00 k 2 = 0. 0008 wet t29653434Eoui00( ks00 0>0 illouin zone s0 il>, k0001->0615lloui0 = 0.0000 wet t29653434Eoui00( ks00 k>0 ill0>0 illoui0 il>, k00010>0022ll-k 0 = 0.0 it wet t29653434Eoui00( ks00 k>0 illoui2 illoui0 il>, k00010>00 k =->0-002 wet t29653434Eoui00( ks00 k>0 illoui2 illoui0 il>, k00010>00 k = 0. 0008 wet t29653434Eoui00( ks00 k>00 illoui2 illoui0 il>, k000160>0 k = 0.0000 wet t29653434Eoui00( ks00 k>02 ill-ui2 illoui0 il>, k00010>00 -k = 0.0 it wet t29653434Eoui00( ks00 k>0 ill-ui2 illoui0 il>, k00010>0768ll-uin6 =-ui0000 wet t29653434Eoui00( ks00 k>0 illoui0 illoui0 il>, k00010>0615lloui0 ill-0. 0008 wet t29653434Eoui00( ks00 k>0 illoui0 illoui0 il>, k00010>00 k 0 ill-0.0000 wet t29653434Eoui0 8llks00 k>00 illoui0 illoui0 il>, k00010>0 illoui illoui i> comput15o 1fseg ids: wet tdensit511111cutoff= 7ui illff434E16x4E16x4E16egy6 1875 tasksgy6 1875 per task) wet ttaskfnc 11cutoff= 35i illff434E16x4E16x4E16egy6 745 tasksgy6 745 per task) wet ttaskfnc 21cutoff= 35i illff434E16x4E16x4E16egy6 746 tasksgy6 746 per task) wet ttaskfnc 31cutoff= 35i illff434E16x4E16x4E16egy6 749 tasksgy6 749 per task) wet ttaskfnc 41cutoff= 35i illff434E16x4E16x4E16egy6 736 tasksgy6 736 per task) wet ttaskfnc 51cutoff= 35i illff434E16x4E16x4E16egy6 729 tasksgy6 729 per task) wet ttaskfnc 61cutoff= 35i illff434E16x4E16x4E16egy6 746 tasksgy6 746 per task) wet ttaskfnc 71cutoff= 35i illff434E16x4E16x4E16egy6 734 tasksgy6 734 per task) wet ttaskfnc 81cutoff= 35i illff434E16x4E16x4E16egy6 747 tasksgy6 747 per task) wet ttaskfnc 91cutoff= 35i illff434E16x4E16x4E16egy6 737 tasksgy6 737 per task) wet ttaskfnc 101cutoff= 35i illff434E16x4E16x4E16egy6 737 tasksgy6 737 per task) wet ttaskfnc 111cutoff= 35i illff434E16x4E16x4E16egy6 749 tasksgy6 749 per task) wet ttaskfnc 121cutoff= 35i illff434E16x4E16x4E16egy6 748 tasksgy6 748 per task) wet ttaskfnc 131cutoff= 35i illff434E16x4E16x4E16egy6 745 tasksgy6 745 per task) wet ttaskfnc 141cutoff= 35i illff434E16x4E16x4E16egy6 729 tasksgy6 729 per task) wet ttaskfnc 151cutoff= 35i illff434E16x4E16x4E16egy6 736 tasksgy6 736 per task) wet ttaskfnc 161cutoff= 35i illff434E16x4E16x4E16egy6 736 tasksgy6 736 per task) wet ttaskfnc 171cutoff= 35i illff434E16x4E16x4E16egy6 737 tasksgy6 737 per task) wet ttaskfnc 181cutoff= 35i illff434E16x4E16x4E16egy6 729 tasksgy6 729 per task) wet ttaskfnc 191cutoff= 35i illff434E16x4E16x4E16egy6 729 tasksgy6 729 per task) wet ttaskfnc 201cutoff= 35i illff434E16x4E16x4E16egy6 737 tasksgy6 737 per task) wet ttaskfnc 211cutoff= 35i illff434E16x4E16x4E16egy6 729 tasksgy6 729 per task) wet ttaskfnc 221cutoff= 35i illff434E16x4E16x4E16egy6 737 tasksgy6 737 per task) wet ttaskfnc 231cutoff= 35i illff434E16x4E16x4E16egy6 736 tasksgy6 736 per task) wet ttaskfnc 241cutoff= 35i illff434E16x4E16x4E16egy6 737 tasksgy6 737 per task) wet ttaskfnc 251cutoff= 35i illff434E16x4E16x4E16egy6 729 tasksgy6 729 per task) wet ttaskfnc 261cutoff= 35i illff434E16x4E16x4E16egy6 746 tasksgy6 746 per task) wet ttaskfnc 271cutoff= 35i illff434E16x4E16x4E16egy6 734 tasksgy6 734 per task) wet ttaskfnc 281cutoff= 35i illff434E16x4E16x4E16egy6 748 tasksgy6 748 per task) wet ttaskfnc 291cutoff= 35i illff434E16x4E16x4E16egy6 737 tasksgy6 737 per task) wet ttaskfnc 301cutoff= 35i illff434E16x4E16x4E16egy6 737 tasksgy6 737 per task) wet ttaskfnc 311cutoff= 35i illff434E16x4E16x4E16egy6 734 tasksgy6 734 per task) wet ttaskfnc 321cutoff= 35i illff434E16x4E16x4E16egy6 733 tasksgy6 733 per task) wet ttaskfnc 331cutoff= 35i illff434E16x4E16x4E16egy6 726 tasksgy6 726 per task) wet ttaskfnc 341cutoff= 35i illff434E16x4E16x4E16egy6 748 tasksgy6 748 per task) wet ttaskfnc 351cutoff= 35i illff434E16x4E16x4E16egy6 729 tasksgy6 729 per task) wet ttaskfnc 361cutoff= 35i illff434E16x4E16x4E16egy6 748 tasksgy6 748 per task) wet ttaskfnc 371cutoff= 35i illff434E16x4E16x4E16egy6 726 tasksgy6 726 per task) wet ttaskfnc 381cutoff= 35i illff434E16x4E16x4E16egy6 733 tasksgy6 733 per task) wet ttaskfnc 391cutoff= 35i illff434E16x4E16x4E16egy6 734 tasksgy6 734 per task) wet ttaskfnc 401cutoff= 35i illff434E16x4E16x4E16egy6 729 tasksgy6 729 per task) wet ttaskfnc 411cutoff= 35i illff434E16x4E16x4E16egy6 737 tasksgy6 737 per task) wet ttaskfnc 421cutoff= 35i illff434E16x4E16x4E16egy6 748 tasksgy6 748 per task) wet ttaskfnc 431cutoff= 35i illff434E16x4E16x4E16egy6 734 tasksgy6 734 per task) wet ttaskfnc 441cutoff= 35i illff434E16x4E16x4E16egy6 748 tasksgy6 748 per task) wet ttaskfnc 451cutoff= 35i illff434E16x4E16x4E16egy6 737 tasksgy6 737 per task) wet ttaskfnc 461cutoff= 35i illff434E16x4E16x4E16egy6 737 tasksgy6 737 per task) wet ttaskfnc 471cutoff= 35i illff434E16x4E16x4E16egy6 729 tasksgy6 729 per task) wet ttaskfnc 481cutoff= 35i illff434E16x4E16x4E16egy6 729 tasksgy6 729 per task) wet ttaskfnc 491cutoff= 35i illff434E16x4E16x4E16egy6 737 tasksgy6 737 per task) wet ttaskfnc 501cutoff= 35i illff434E16x4E16x4E16egy6 736 tasksgy6 736 per task) wet ttaskfnc 511cutoff= 35i illff434E16x4E16x4E16egy6 749 tasksgy6 749 per task) wet ttaskfnc 521cutoff= 35i illff434E16x4E16x4E16egy6 748 tasksgy6 748 per task) wet ttaskfnc 531cutoff= 35i illff434E16x4E16x4E16egy6 745 tasksgy6 745 per task) wet ttaskfnc 541cutoff= 35i illff434E16x4E16x4E16egy6 729 tasksgy6 729 per task) wet ttaskfnc 551cutoff= 35i illff434E16x4E16x4E16egy6 736 tasksgy6 736 per task) wet ttaskfnc 561cutoff= 35i illff434E16x4E16x4E16egy6 747 tasksgy6 747 per task) wet ttaskfnc 571cutoff= 35i illff434E16x4E16x4E16egy6 726 tasksgy6 726 per task) wet ttaskfnc 581cutoff= 35i illff434E16x4E16x4E16egy6 733 tasksgy6 733 per task) wet ttaskfnc 591cutoff= 35i illff434E16x4E16x4E16egy6 734 tasksgy6 734 per task) wet ttaskfnc 601cutoff= 35i illff434E16x4E16x4E16egy6 729 tasksgy6 729 per task) wet ttaskfnc 611cutoff= 35i illff434E16x4E16x4E16egy6 745 tasksgy6 745 per task) wet ttaskfnc 621cutoff= 35i illff434E16x4E16x4E16egy6 733 tasksgy6 733 per task) wet ttaskfnc 631cutoff= 35i illff434E16x4E16x4E16egy6 725 tasksgy6 725 per task) techni5500p ff to s: wet tt16((0000= wet t5.8illollficticiouswmass3 iiii. wet ttolerance=.100i- 6 e o 105) 0.100i- 6 edensit5) wet tmaximum itera5o 1s = wet1 il(wet1 ino 1et1 out 1e) == =t o 1051c5111015o 10= wet to 0.33333333 10 in eg 100 oun lmbfgs itera5o 1 33333333 4E807ITERATION ==== = d* tolerance ok. i25raion ert wetiter JITEo 105111111 11DeltaE1111 11DeltaRho weteeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeee wet t10 y6-111111=64344is,2 ll-k 01648i- 7 0.27784 eV5 wet t20 y6-111111=64347is,2 ll-k 31483i- 7 0.60487i-1 w***ttolerance ok. wetitera5o 1 ter11111ed. 4E807ITERATION END= ddd* tolerance ok. i27raion ert wet to 0.3333333333333 0summary of results 33333333333333333 = number of electr 1s: ==== up3 y64.0i illdown3 y64.0i il(re500space)= s ofselect o 10511111111111111=64347is,2 egy6=ui570239s,1/o 1) s ofse.5002 2.5000ynn:1/-1367073248is,1 egy6 ui34177is, /electr 1) al ct o 10511111110>005557159589s, egy6 0.23889is, /electr 1) exc-corrct o 105111111111135869524 6is,1 egy6-0.09674is, /electr 1) exc-corrct o 10511111111111290596481is,2 egy6=ui645309s,1/o 1) K.S. kinetict o 10511110>08244720755is,1 egy6 ui20612is,V/electr 1) K.S. V_lct o 10511111111111549405651is,2 egy6=ui387359s,V/electr 1) K.S. V_nlt o 105111111111110319183539s, egyl-0. 5798 eVV/electr 1) K.S. V_H alt o 10511nn:1/-1911113192is,1 egy6 ui47779is, /electr 1) K.S. V_xct o 10511111111114676772093is,1 egy6-0.11692is,V/electr 1) K.S. V_sot o 10511111110>000000000009s, egy6 0.000009s, /electr 1) ViS. V Coefficient 111111122272285259s,V34E+>00(01 10510eV) occ=1.0>0 V) occ=1.0>0 wet to 0.000 k>0 illoui illoui it op: 5 56 wet to 0.00010>00 k 0 = 0. 0008 2.5002 2.5000 > . -0.1340050is, egy=1.646 00264675814E+>00(01 10510eV) occ=1.0>0 329653434E-010(0/-898 to 0.0c=1.0>0 illoui illoui it op: 5 56 wet to 0.00010>0 illoui0 = 0.-002 2.5002 2.5000 > . 017802i49s, egy640844 380499470E+>y o1454970is, egy=1.959 00264675814E+>00(01 10510eV) occ=1.0>0 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui it op: 5 56 wet to 0.000160>0 8lloui0 = 0.4352 2.5002 2.5000 > . 1564:489s, egy640258003-8.02 992011E+0 0.7956040 eV) occ-2-165 00264675814E+>00(01 10510eV) occ=1.0>0 4 329653434E-010(06 12209eV) occ=1.0>0 illouin zone s it op: 5 56 wet to 0.000160>615lloui0 = 0.0000 2.5002 2.5000 > . 0>0170 i49s, egy640771003-8.02 992011E+000(5609642 eV) occ01.548003-8.02 992011E+000(3507092 eV) occ0>0054 00264675814E+>00(01 10510eV) occ=1.0>0 5 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui it op: 5 56 wet to 0.0001->0022lloui0 = 0.6522 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>0 6) occ=1.0>0 wet to 0.000 k>0 illoui2 illoui it op: 5 56 wet to 0.00010>00 k = 0.-002 2.5002 2.5000 > . 017802179s, egy640844 380499470E+>y o1454970is, egy=1.959 00264675814E+>00(01 10510eV) occ=1.0>0 7 329653434E-010(0/-898 to 0.0c=1.0>0 illoui2 illoui it op: 5 56 wet to 0.00010>00 k = 0.4352 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>0 8 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui it op: 5 56 wet to 0.000160>0 k = 0.0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>0 9 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui it op: 5 56 wet to 0.000160>0 k = 0.6522 2.5002 2.5000 > . 1/-1931826is, egy65. 57 380499470E+>1/-1292940is, egy63(5180046 2.500265-.-00y o,b80438 eV) occ=>0020 00264675814E+>00(01 10510eV) occ=1.0>010 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui it op: 5 56 wet to 0.000160>768ll k = 0.7612 2.5002 2.5000 > . 1/-1931421is, egy65. 56 380499470E+>1/-1295571is, egy63(525 0026467581 002: 402413134E+>00(01 10510eV) occ=1.0>01V) occ=1.0>0 wet to 0.000 k>0 illoui0 illoui it op: 5 56 wet to 0.00010>0615lloui0 illoui 352 2.5002 2.5000 > . 1564:589s, egy640258003-8.02 992011E+0 0.7955983 eV) occ-2-165 00264675814E+>00(01 10510eV) occ=1.0>01 329653434E-010(0/-898 to 0.0c=1.0>0 illoui0 illoui it op: 5 56 wet to 0.00010>00 k illoui0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>01 329653434E-010(06 12209eV) occ=1.0>0 illoui0 illoui it op: 5 56 wet to 0.00010>0 illoui0 illoui6522 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>014 329653434E-010(06 12209eV) occ=1.0>0 illoui0 illoui it op: 5 56 wet to 0.0001->00 k illoui7612 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>015 329653434E-010(06 12209eV) occ=1.k>0 illoui0 ill-ui it op: 5 56 wet to 0.00010>0615lloui0 ill-0.0092 2.5002 2.5000 > . 0>01704736 s, egy640775 0026467581 0064 380499474E+>00(01 10510eV) occ=1.0>016) occ=1.0>0 wet to 0.000 k>0 ill-ui2 illoui it op: 5 56 wet to 0.00010>0768ll-uin6 =oui0000 2.5002 2.5000 > . 0>0170 10is, egy640771003-8.02 992011E+000(5609613 eV) occ01.548003-8.02 992011E+000(3507 1 eV) occ0>0054 00264675814E+>00(01 10510eV) occ=1.0>017 329653434E-010(0/-898 to 0.0c=1.0>0 ill-ui2 illoui it op: 5 56 wet to 0.00010>00 -k = 0.6522 2.5002 2.5000 > . 1/-1931821is, egy65. 57 380499470E+>1/-1292923is, egy63(5180046 2.500265-.-00y o,b80245 eV) occ=>0020 00264675814E+>00(01 10510eV) occ=1.0>018 329653434E-010(06 12209eV) occ=1.0>0 ill-ui2 illoui it op: 5 56 wet to 0.00010>00 -k = 0.7612 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>019 329653434E-010(06 12209eV) occ=1.0>0 illoui2 ill-ui it op: 5 56 wet to 0.00010>00 k =-0.8692 2.5002 2.5000 > . 0.5417008i- ) occ=1.474 00264675814E+>00(01 10510eV) occ=1.0>020 329653434E-010(06 12209eV) occ=1.k>0 illoui2 ill-ui it op: 5 56 wet to 0.00010>00 k =->00782 2.5002 2.5000 > . 1/-1931411is, egy65. 56 380499470E+>1/-1295568is, egy63(525 0026467581 002: 402413134E+>00(01 10510eV) occ=1.0>02V) occ=1.0>0 wet to 0.000 k>0 ill0>0 illoui it op: 5 56 wet to 0.00010>0022ll-k 0 3 = 0.6522 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>02 329653434E-010(0/-898 to 0.0c=1.0>0 ill0>0 illoui it op: 5 56 wet to 0.00010>0615ll-k 0 = 0.7612 2.5002 2.5000 > . 1/-1931431is, egy65. 56 380499470E+>1/-1295559is, egy63(525 0026467581 002: 402413134E+>00(01 10510eV) occ=1.0>02 329653434E-010(06 12209eV) occ=1.0>0 illoui ill-ui it op: 5 56 wet to 0.0001->00 k 2 = 0.0092 2.5002 2.5000 > . 0>01704746 s, egy640775 0026467581 0064 380499474E+>00(01 10510eV) occ=1.0>024 329653434E-010(06 12209eV) occ=1.oui2 illoui ill-ui it op: 5 56 wet to 0.00010>0 illoui0 =->00782 2.5002 2.5000 > . 1/-1931414is, egy65. 56 380499470E+>1/-1295567is, egy63(525 0026467581 002: 402413134E+>00(01 10510eV) occ=1.0>025 329653434E-010(06 12209eV) occ=1.k>0 illoui ill-ui it op: 5 56 wet to 0.00010>00 k = 1.08008 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>026) occ=1.0>0 wet to 0.000 k>0 illoui illoui2 it op: 5 56 wet to 0.00010>00 k = 0.0000 2.5002 2.5000 > . 017802i59s, egy640844 380499470E+>y o1454975 s, egy=1.959 00264675814E+>00(01 10510eV) occ=1.0>027 329653434E-010(0/-898 to 0.0c=1.0>0 illoui illoui2 it op: 5 56 wet to 0.00010>0 illoui0 = ui i> .5002 2.5000 > . 00(01 10510eV) occ=1.0>028 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui2 it op: 5 56 wet to 0.0001->00 k 2 = 0.0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>029 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui2 it op: 5 56 wet to 0.0001->0615lloui0 = 0. 0008 2.5002 2.5000 > . 1/-1931815is, egy65. 57 380499470E+>1/-1292909is, egy63(5180046 2.500265-.-00y o,b80212 eV) occ=>0020 00264675814E+>00(01 10510eV) occ=1.0>030 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui2 it op: 5 56 wet to 0.0001->0022lloui0 = 0.-002 2.5002 2.5000 > . 1/-1931431is, egy65. 56 380499470E+>1/-1295566is, egy63(525 0026467581 002: 402413134E+>00(01 10510eV) occ=1.0>03V) occ=1.0>0 wet to 0.000 k>0 illoui2 illoui2 it op: 5 56 wet to 0.00010>00 k = 0.0 it .5002 2.5000 > . 00(01 10510eV) occ=1.0>03 329653434E-010(0/-898 to 0.0c=1.0>0 illoui2 illoui2 it op: 5 56 wet to 0.00010>00 k = 0.0000 .5002 2.5000 > . -0. 527916is, egy-6.870 00264675814E+>00(01 10510eV) occ=1.0>03 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui2 it op: 5 56 wet to 0.000160>0 k = 0. 0008 2.5002 2.5000 > . 0.239 i24is, egy-6.504 380499474E+>00(01 10510eV) occ=1.0>034 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui2 it op: 5 56 wet to 0.000160>0 k = 0.-002 2.5002 2.5000 > . 0>032947i59s, egy68.965 402413137E+00>017806659s, egy6408450046 2.500265-.-00y o1452999is, egy=1.954 380499474E+>00(01 10510eV) occ=1.0>035 329653434E-010(06 12209eV) occ=1.k>0 ill0>0 ill-ui2 it op: 5 56 wet to 0.00010>0768ll-uin6 =-ui 352 2.5002 2.5000 > . 0.5417049i- ) occ=1.474 00264675814E+>00(01 10510eV) occ=1.0>036) occ=1.0>0 wet to 0.000 k>0 illoui0 illoui2 it op: 5 56 wet to 0.00010>0615lloui0 illoui0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>037 329653434E-010(0/-898 to 0.0c=1.0>0 illoui0 illoui2 it op: 5 56 wet to 0.00010>00 k 0 illoui 0008 2.5002 2.5000 > . 0.239 i22is, egy-6.504 380499474E+>00(01 10510eV) occ=1.0>038 329653434E-010(06 12209eV) occ=1.0>0 illoui0 illoui2 it op: 5 56 wet to 0.00010>0 illoui0 illoui-002 2.5002 2.5000 > . 4537148is, egy122,46 0026467581.-003263229633is, egy680788003-8.02 992011E+0 0. 527288is, egy-6.87: 402413134E+>00(01 10510eV) occ=1.0>039 329653434E-010(06 12209eV) occ=1.0>0 illoui0 ill-ui2 it op: 5 56 wet to 0.00010>00 k 0 ill-ui 352 .5002 2.5000 > . 0>02460587is, egy660696 0026467581.-00y o1850610is, egy-5i036 00264675814E+>00(01 10510eV) occ=1.0>040 329653434E-010(06 12209eV) occ=1.k>0 illoui0 ill-ui2 it op: 5 56 wet to 0.00010>0615lloui0 ill-0.0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>04V) occ=1.0>0 wet to 0.000 k>0 ill0>02 illoui2 it op: 5 56 wet to 0.00010>0768ll-uin6 =oui 0008 2.5002 2.5000 > . 1/-1931812is, egy65. 57 380499470E+>1/-1292911is, egy63(5180046 2.500265-.-00y o,b80173 eV) occ=>0020 00264675814E+>00(01 10510eV) occ=1.0>04 329653434E-010(0/-898 to 0.0c=1.0>0 ill0>02 illoui2 it op: 5 56 wet to 0.00010>00 -k = 0.-002 2.5002 2.5000 > . 017806809s, egy640846 0026467581.-00y o1452989is, egy=1.954 380499474E+>00(01 10510eV) occ=1.0>04 329653434E-010(06 12209eV) occ=1.0>0 illoui2 ill-ui2 it op: 5 56 wet to 0.000160>0 k =-ui 352 .5002 2.5000 > . 0>02460580is, egy660696 0026467581.-00y o1850601 s, egy=5i036 00264675814E+>00(01 10510eV) occ=1.0>044 329653434E-010(06 12209eV) occ=1.oui2 illoui ill-ui2 it op: 5 56 wet to 0.00010>00 k = 0.0000 2.5002 2.5000 > . 0>03294689is, egy68.965 402413137E+00>017806659s, egy6408450046 2.500265-.-00y o1453008is, egy=1.954 380499474E+>00(01 10510eV) occ=1.0>045 329653434E-010(06 12209eV) occ=1.k>0 illoui ill-ui2 it op: 5 56 wet to 0.00010>00 k =->06522 2.5002 2.5000 > . 1/-1931833is, egy65. 57 380499470E+>1/-1292936is, egy63(5180046 2.500265-.-00y o,b80524 eV) occ=>0020 00264675814E+>00(01 10510eV) occ=1.0>046) occ=1.0>0 wet to 0.000 k>0 ill-ui illoui2 it op: 5 56 wet to 0.00010>0022ll-k 0 = 0.-002 2.5002 2.5000 > . 1/-1931437is, egy65. 56 380499470E+>1/-1295555is, egy63(525 0026467581 002: 402413134E+>00(01 10510eV) occ=1.0>047 329653434E-010(0/-898 to 0.0c=1.0>0 illoui ill-ui2 it op: 5 56 wet to 0.000160>615lloui0 = 0. 352 2.5002 2.5000 > . 0.5416804 eV) occ=1.474 00264675814E+>00(01 10510eV) occ=1.0>048 329653434E-010(06 12209eV) occ=1.0>0 illoui ill-ui2 it op: 5 56 wet to 0.000160>0 k 2 = 0.0000 2.5002 2.5000 > . 1/-5101951 eV) occ01.b88003-8.02 992011E+0 0.5403077i- ) occ=1.470 00264675814E+>00(01 10510eV) occ=1.0>049 329653434E-010(06 12209eV) occ=1.0>0 illoui ill-ui2 it op: 5 56 wet to 0.00010>0 illoui0 =->06522 2.5002 2.5000 > . 1/-1931830is, egy65. 57 380499470E+>1/-1292919is, egy63(5180046 2.500265-.-00y o,b80370ieV) occ=>0020 00264675814E+>00(01 10510eV) occ=1.0>050 329653434E-010(06 12209eV) occ=1.k>0 illoui ill-ui2 it op: 5 56 wet to 0.00010>00 k 2 = 0.7612 2.5002 2.5000 > . 0>0170 i79s, egy640771003-8.02 992011E+000(5609512 eV) occ01.548003-8.02 992011E+000(3506923ieV) occ0>0054 00264675814E+>00(01 10510eV) occ=1.0>05V) occ=1.0>0 wet to 0.000 k>0 illoui illoui0 it op: 5 56 wet to 0.00010>00 k 2 = 0. 352 2.5002 2.5000 > . 1564:26 s, egy640258003-8.02 992011E+0 0.7956167i- ) occ=2-165 00264675814E+>00(01 10510eV) occ=1.0>05 329653434E-010(0/-898 to 0.0c=1.0>0 illoui illoui0 it op: 5 56 wet to 0.00010>0 illoui0 =->0-002 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>05 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui0 it op: 5 56 wet to 0.000160>0 k 2 = 0. 0008 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>054 329653434E-010(06 12209eV) occ=1.0>0 illouin zone s0 it op: 5 56 wet to 0.000160>615lloui0 = 0.0000 2.5002 2.5000 > . 1/-5101874 eV) occ01.b88003-8.02 992011E+0 0.5403018i- ) occ=1.470 00264675814E+>00(01 10510eV) occ=1.0>055 329653434E-010(06 12209eV) occ=1.k>0 ill0>0 illoui0 it op: 5 56 wet to 0.00010>0022ll-k 0 = 0.0 it 2.5002 2.5000 > . 0>017047559s, egy640775 0026467581 0064 380499474E+>00(01 10510eV) occ=1.0>056) occ=1.0>0 wet to 0.000 k>0 illoui2 illoui0 it op: 5 56 wet to 0.00010>00 k =->0-002 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>057 329653434E-010(0/-898 to 0.0c=1.0>0 illoui2 illoui0 it op: 5 56 wet to 0.00010>00 k = 0. 0008 2.5002 2.5000 > . 263828424is, egy1ui4180046 2.500265-.-0000(3820484is, egy1ui410 380499470E+> 0.239 i27is, egy-6.504 380499474E+>00(01 10510eV) occ=1.0>058 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui0 it op: 5 56 wet to 0.000160>0 k = 0.0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>059 329653434E-010(06 12209eV) occ=1.0>0 ill-ui2 illoui0 it op: 5 56 wet to 0.00010>00 -k = 0.0 it 2.5002 2.5000 > . 0>02460572is, egy660696 0026467581.-00y o1850596 s, egy=5i036 00264675814E+>00(01 10510eV) occ=1.0>060 329653434E-010(06 12209eV) occ=1.k>0 ill-ui2 illoui0 it op: 5 56 wet to 0.00010>0768ll-uin6 =-ui0000 2.5002 2.5000 > . 1/-5101853 eV) occ01.b88003-8.02 992011E+0 0.5403204 eV) occ=1.470 00264675814E+>00(01 10510eV) occ=1.0>06V) occ=1.0>0 wet to 0.000 k>0 illoui0 illoui0 it op: 5 56 wet to 0.00010>0615lloui0 ill-0. 0008 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>06 329653434E-010(0/-898 to 0.0c=1.0>0 illoui0 illoui0 it op: 5 56 wet to 0.00010>00 k 0 ill-0.0000 2.5002 2.5000 > . 4537104is, egy122,46 0026467581.-003263229641is, egy680788003-8.02 992011E+0 0. 527287is, egy-6.87: 402413134E+>00(01 10510eV) occ=1.0>06 329653434E-010806 12209eV) occ=1.0>0 illoui0 illoui0 it op: 5 56 wet to 0.00010>0 illoui0 illoui0 it 2.5002 2.5000 > . = weui0 iiiiiiiiiiiiiis, 0= to 0.0 weui0 iiiiiiiiiiiiiis, 0= = = Writing Crysofslographic Inform11o 1 File:./perm5/diamondfcc555.opt.cif11E+- cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm5/diamondfcc.movecs== == Timing 33 cput16((== seconds11Eprologu ct1nn:1/-177619is,V) oma== loopct1nn:1/-112841is,V) oepilogu ct1nn:1/-,46044is, s ofselectt1nn:1/-,250649s,V) ocput16(/0000nn:1/-434003 eV) ( 26 eval1015o 1s, 11 linesearches) ==T16((0pent doing s ofselectt11110000) oFFTs nn:1/-731898 eVV1,b2281499i- dot products nn:1/-1865i59s, 1/-717325 eV geodesic nn:1/-180487is, 0>0694182 eV ffm_dgemm nn:1/-iiiiiiis, :1/-iiiiiiis, fmf_dgemm nn:1/-iiiiiiis, :1/-iiiiiiis, m_diag 1fsize nn:1/-iiiiiiis, :1/-iiiiiiis, E+- m_tredq nn:1/-iiiiiiis, :1/-iiiiiiis, E+- m_getdiags nn:1/-iiiiiiis, :1/-iiiiiiis, E+- m_tqliq nn:1/-iiiiiiis, :1/-iiiiiiis, E+- m_965srt nn:1/-iiiiiiis, :1/-iiiiiiis, exchange corre015o 10 nn:1/-888643 eV) ui341786 eV lo5500pseudopotentials nn:1/-133038 eV3>1/-511683 eV5 non-lo5500pseudopotentials nn:1/-686634 eVV1,b2264090 eV al potentials nn:1/-224376 eV :1/-862984 eV4 exc-corrocceracto 10 nn:1/-280213 eV :1/-107774 eV structure factors nn:1/-,78442 eV :1/-145555ieV phase factors nn:1/-iiiiiiis, :1/-iiiiiiis, masking and packing nn:1/-731628 eVV1,b2281395 eV queu fft nn:1/-564468is, 0. 00103 eV) queu fft (seS. V) nn:1/-,26851is, 1/-125712 eV) queu fft (message passing)nn:1/-200062is, 1/-811393 eV HFX potential nn:1/-iiiiiiis, :1/-iiiiiiis, qmmm LJ nn:1/-iiiiiiis, :1/-iiiiiiis, qmmm residual Q nn:1/-iiiiiiis, :1/-iiiiiiis, -.-0034E807JOB COMPLET= ddddd* tolerance ok. i27raion ert Line search: -.-0030000= 2413 grad==1.6DeV5 hess= 242DeV4t o 1053 y6-11.11=643 mode=bracket = new30000= /-i7 predicted o 1053 y6-11.11=748 wet to 0.eeeeeeee wet tttttS000 0 8 3 to 0.eeeeeeee wet to 0................Geometry "geometry" -> "geometry" wet to 0................eeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeee Output coord1111es(== angstroms (s550e byc01.889725989 s convert s a.u.) wNo Tag C age X..............Y..............Z .eeee.eeeeeeeeeeeeeeee eeeeeeeeee eeeeeeeeeeeeee eeeeeeeeeeeeee eeeeeeeeeeeeee wet1 Cto 0................6-iiii.....ui0 iiiiii.....ui0 iiiiii.....ui0 iiiiii wet2 Cto 0................6-iiii.....ui722840 8llwet1. 51993 >1/-51112615 wet tLattice P ff to s wet teeeeeeeeeeeeeeeeee wet tlattice vectors == angstroms (s550e byc01.889725989 s convert s a.u.) wwwwwa1000102-167wet1. 53...ui0 1 0 wet ta200010>0 10102-503...ui0 1 0 wet ta300010>0723wet1. 53...2.043 0 wet ta= wet t02-503.b=wet t02-503.c= wet t02-503 wet talpha=>059.941 beta=>059.941 gamma=>059.941 wet tomega= wet11.1 wwwwwrecipro5500lattice vectors == a.u. wwwwwb1000101.535 = 0.768...ui0 i 0 wet tb2000160> 1010163290160> 100 wet tb3000160>543 160>543 101662800 wet tAtomic Mass wet teeeeeeeeeee wet tCto 0.............122iiiiii wet to 0.********************************************************** wet to 0.*to 0....................................................* wet to 0.*to 0...............NWPWeBANDtC5111015o 10...............* wet to 0.*to 0....................................................* wet to 0.*to[(10 in eg 100 ou/Stiefel manifold implement15o 1)]..* wet to 0.*to 0....................................................* wet to 0.*toooooooo[wNorthWest C emistry implement15o 1 ].........* wet to 0.*toooooooo...............................................* wet to 0.*toooooooooooooooverso 1 #1.1illou1/31/03................* wet to 0.*tooooooooooooooo........................................* wet to 0.*toA0pseudopotential plane-task band structure program...* wet to 0.*towithE+>00(01 10510eVsampling for optimizing crysofss, * wet to 0.*toslabs, and polymers.11Develop egbycEric J. Bylaska....* wet to 0.*to, Edoardo Apra, and Patrick Nichols JIT.......* wet to 0.*tooooooooooooooo........................................* wet to 0.********************************************************** wet 4E807JOB ==== = ddddddd* tolerance ok. i27raion ert 3333333333333333 ==put data 333333333333333333333333 +>00(ioun Z10eVVectors do not match! pseudopotential is not correctly form11ted: C.cppooooo........................................ pseudopotential is not correctly form11tedeeebaegb>00(ioun 510e: C.cppooooo........................................ G o 111ed form11ted_filename: ./perm5/C.cpp cError reading psi - baegunitcell E+- Ignored if th fo0(0wing p ff to is set E+- set nwpw:psi_nolattice .true. cError reading psi - baegunitcell E+- Ignored if th fo0(0wing p ff to is set E+- set nwpw:psi_nolattice .true. cError reading psi - baegunitcell E+- Ignored if th fo0(0wing p ff to is set E+- set nwpw:psi_nolattice .true. ==put psi filename:./perm5/diamondfcc.movecs= Fixed i 1 posi5o 1s=1.0>) = number of pro5essors used:...............4 pro5essor grid...........:.0>) x.0>) x.0>4 p fllel mapping :.........hilbert op5o 1s= wet tboundary condi5o 1s0.0 periodic (verso 13) wet telectr 1 ==== = restricted wet texchange-corre015o 10= PBE96 (White and Bird) p ff to iz15o 1 elements ==volved in th clu000r= wet t1:tCto 0.cor c age:64.0 tlmax=2 wet to 0....comment 1 :.P ff to ized (J.Phys.C em., volt1 , p ge 6966) Hamma1 psp wet to 0....pseudpotential type nn:1/ wet to 0....highest ang101r.comp10ent nn:12 wet to 0....lo5500potential used nn:12 wet to 0....number of non-lo5500projec5o 1s=1.04 wet to 0....cutoff.0 weui8 illoui85illoui85i s ofsec age:6..ui0 i atomic comp1si5o 1= wet C nn:2 = number of electr 1s: ==== up3 y64.0i ==== down3 y64.0i (fourier space)= number of .5002 s=1.==== up3 y6 y64 ==== down3 y6 y64 (fourier space)= supercell= wet tlattice:....a1000104.095llo2.36 k 0 200 wet ttttttttttttta200010>0 20104.730 k 0 200 wet ttttttttttttta3000101.36 2.36 3.86i 0 wet trecipro550:wb1000101.535 = 0. 10160>543 0 wet tttttttttttttb2000160>768...163290160>543 0 wet tttttttttttttb300010>0 ill60> 10101662800 wet tlattice:....a=0104.730 .b=wet4.730 ..c= we4.730 wet tttttttttalpha=>059.941 beta=>059.941 gamma=>059.941 wet tvolume :.......74.7 wet tewald summa5o 1=.cut radius3 y63.0i and 8 3 to 0...............madelung= 2479174679 b>00(01 10510e= wet tnumber of 510eV) occs=1.0>63 wet t29653434EE-010( ks00 k>0 illoui illoui il>, k00010>00 k k 0008 wet t29653434EE-010( ks00 k>0 illouin zone s il>, k00010>00 illoui0 k 32508 wet t29653434EE-010( ks00 k>00 illouin zone s il>, k0001->00 k k 43408 wet t29653434EE-010( ks00 0>0 illouin zone s il>, k0001->0614 k k 0000 wet t29653434EE-010( ks00 0>0 illoui illoui il>, k0001=>002 k 0 = 0.65108 wet t29653434EE-010( ks00 k>0 illoui2 illoui il>, k00010>046illoui265 k 32508 wet t29653434EE-010( ks00 k>0 illoui2 illoui il>, k00010>0153...ui265 k 43408 wet t29653434EE-010( ks00 k>00 illoui2 illoui il>, k000160>0 k = 0.0000 wet t29653434EE-010( ks00 0>0 illoui2 illoui il>, k000160>0 k = 0.65108 wet t29653434EE-010( ks00 ->0 illoui2 illoui il>, k0001-0>768ll k = 0.76008 wet t29653434EE-010( ks00 k>0 illoui0 illoui il>, k00010>0614 k 0 illoui 3408 wet t29653434EE-010( ks00 k>0 illoui0 illoui il>, k00010>00 k 0 illoui0000 wet t29653434EE-010( ks00 k 0 illoui0 illoui il>, k00010>00 illoui0 illoui65108 wet t29653434EE-010( ks00 ->0 illoui0 illoui il>, k0001->00 k 0 illoui76008 wet t29653434EE-010( ks00 k>0 illoui0 ill-ui il>, k00010>0614 k 0 ill-0.0092 wet t29653434EE-010( ks00 k>0 ill-ui2 illoui il>, k00010>076 -k = 0.0000 wet t29653434EE-010( ks00 k>0 ill-ui2 illoui il>, k00010>046ill-k = 0.65108 wet t29653434EE-010( ks00 k 0 ill-0.2 illoui il>, k00010>0153..-k = 0.76008 wet t29653434EE-010( ks00 k>0 illoui2 ill-ui il>, k00010>015 k =-0.8692 wet t29653434EE-010( ks00 k>0 illoui2 ill-ui il>, k00010>00 k =->007008 wet t29653434EE-010( ks00 k>0 ill0>0 illoui il>, k00010>002 -k 0 = 0.65108 wet t29653434EE-010( ks00 k>0 ill0>0 illoui il>, k00010>0614 -k 0 = 0.76008 wet t29653434EE-010( ks00 k>00 illouin zon-ui il>, k0001->00 k 2 = 0.0092 wet t29653434EE-010( ks00 k>0 illouin zon-ui il>, k00010>00 illoui0 2 =->007008 wet t29653434EE-010( ks00 k>0 illouin zon-ui il>, k00010>00 k = 1.08608 wet t29653434EE-010( ks00 k>0 illouin zonk>0 il>, k00010>00 k -0.0000 wet t29653434EE-010( ks00 k>0 illouin zonk>0 il>, k00010>00 illoui0 k 00008 wet t29653434EE-010( ks00 k>00 illouin zonk>0 il>, k0001->00 k k 10808 wet t29653434EE-010( ks00 0>0 illouin zone s il>, k0001->0614 k = 0. 0008 wet t29653434EE-010( ks00 0>0 illouin zonk>0 il>, k0001=>002 k 0 = 0.-002 wet t29653434EE-010( ks00 k>0 illoui2 illk>0 il>, k00010>046illoui265 k 00008 wet t29653434EE-010( ks00 k>0 illoui2 illoui2 il>, k00010>0153...ui26 = 0.00808 wet t29653434EE-010( ks00 k>00 illoui2 illoui2 il>, k000160>0 k = 0. 0008 wet t29653434EE-010( ks00 0>0 illoui2 illoui2 il>, k000160>0 k = 0.-002 wet t29653434EE-010( ks00 k>0 ill-00 ill-ui2 il>, k00010>0768ll-uin6 =-ui 3408 wet t29653434EE-010( ks00 k>0 illoui0 illoui2 il>, k00010>0614 k 0 illoui00808 wet t29653434EE-010( ks00 k>0 illoui0 illoui2 il>, k00010>00 k 0 illoui 0008 wet t29653434EE-010( ks00 k>00 illoui0 illoui il>, k00010>00 illoui0 illoui-002 wet t29653434EE-010( ks00 k>0 illoui0 ill-ui2 il>, k00010>00 k 0 ill-ui 3408 wet t29653434EE-010( ks00 k>0 illoui0 ill-ui2 il>, k00010>0614 k 0 ill-0.0000 wet t29653434EE-010( ks00 k>0 ill0>02 illoui2 il>, k00010>0768ll-uin6 =oui 0008 wet t29653434EE-010( ks00 k>0 ill0>02 illoui2 il>, k00010>00 -k = 0.-002 wet t29653434EE-010( ks00 k>00 illoui2 ill-ui2 il>, k000160>0 k =-ui 3408 wet t29653434EE-010( ks00 k>02 illoui ill-ui2 il>, k00010>0153...ui26 =-0.0000 wet t29653434EE-010( ks00 k>0 illoui ill-ui2 il>, k00010>046illoui26 =->065108 wet t29653434EE-010( ks00 k>0 ill-uin zonk>0 il>, k00010>002 -k 0 = 0.-002 wet t29653434EE-010( ks00 0>0 illoui ill-ui2 il>, k0001->0614 k =-ui 3408 wet t29653434EE-010( ks00 k>00 illouin zon-ui il>, k0001->00 k 2 =-0.0000 wet t29653434EE-010( ks00 k>0 illoui ill-ui2 il>, k00010>00 illoui0 2 =->065108 wet t29653434EE-010( ks00 k>0 illoui ill-ui2 il>, k00010>00 k -0.76008 wet t29653434EE-010( ks00 k>0 illoui illoui0 il>, k00010>00 k -0. 3408 wet t29653434EE-010( ks00 k>02 illoui illoui0 il>, k00010>00 illoui0 -0.-002 wet t29653434EE-010( ks00 k>00 illoui illoui0 il>, k000160>0 k 2 = 0. 0008 wet t29653434EE-010( ks00 0>0 illoui illoui0 il>, k000160>614 k =-ui0000 wet t29653434EE-010( ks00 k>0 ill0>0 illoui0 il>, k00010>002 -k 0 = 0.00008 wet t29653434EE-010( ks00 k>0 illoui2 illoui0 il>, k00010>046illoui26 =->0-002 wet t29653434EE-010( ks00 k>0 illoui2 illoui0 il>, k00010>0153...ui26 =-0. 0008 wet t29653434EE-010( ks00 k>00 illoui2 illoui0 il>, k000160>0 k = 0.0000 wet t29653434EE-010( ks00 k>0 ill-ui2 illoui0 il>, k00010>046 -k = 0.0 it wet t29653434EE-010( ks00 k>0 ill0>02 illoui0 il>, k00010>0768ll-uin6 =-ui0000 wet t29653434EE-010( ks00 k>0 illoui0 illoui0 il>, k00010>0614 k 0 ill-0. 0008 wet t29653434EE-010( ks00 k>0 illoui0 illoui0 il>, k00010>00 k 0 ill-0.0000 wet t29653434EE-01 8llks00 k>00 illoui0 illoui0 il>, k00010>00 illoui0 illoui0 i0 comput15o 1al grids= wet tdensitywet tcutoff= 7ui0 illff434E16x4E16x4E16( 1875 tasks 1875 per task) wet ttaskfnc 1tcutoff= 35i0 illff434E16x4E16x4E16( 745 tasks 745 per task) wet ttaskfnc 2tcutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task) wet ttaskfnc 3tcutoff= 35i0 illff434E16x4E16x4E16( 749 tasks 749 per task) wet ttaskfnc 4tcutoff= 35i0 illff434E16x4E16x4E16( 736 tasks 736 per task) wet ttaskfnc 5tcutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task) wet ttaskfnc 6tcutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task) wet ttaskfnc 7tcutoff= 35i0 illff434E16x4E16x4E16( 734 tasks 734 per task) wet ttaskfnc 8tcutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task) wet ttaskfnc 9tcutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task) wet ttaskfnc 10tcutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task) wet ttaskfnc 11tcutoff= 35i0 illff434E16x4E16x4E16( 749 tasks 749 per task) wet ttaskfnc 12tcutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task) wet ttaskfnc 13tcutoff= 35i0 illff434E16x4E16x4E16( 745 tasks 745 per task) wet ttaskfnc 14tcutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task) wet ttaskfnc 15tcutoff= 35i0 illff434E16x4E16x4E16( 736 tasks 736 per task) wet ttaskfnc 16tcutoff= 35i0 illff434E16x4E16x4E16( 736 tasks 736 per task) wet ttaskfnc 17tcutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task) wet ttaskfnc 18tcutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task) wet ttaskfnc 19tcutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task) wet ttaskfnc 20tcutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task) wet ttaskfnc 21tcutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task) wet ttaskfnc 22tcutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task) wet ttaskfnc 23tcutoff= 35i0 illff434E16x4E16x4E16( 736 tasks 736 per task) wet ttaskfnc 24tcutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task) wet ttaskfnc 25tcutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task) wet ttaskfnc 26tcutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task) wet ttaskfnc 27tcutoff= 35i0 illff434E16x4E16x4E16( 734 tasks 734 per task) wet ttaskfnc 28tcutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task) wet ttaskfnc 29tcutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task) wet ttaskfnc 30tcutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task) wet ttaskfnc 31tcutoff= 35i0 illff434E16x4E16x4E16( 734 tasks 734 per task) wet ttaskfnc 32tcutoff= 35i0 illff434E16x4E16x4E16( 733 tasks 733 per task) wet ttaskfnc 33tcutoff= 35i0 illff434E16x4E16x4E16( 745 tasks 745 per task) wet ttaskfnc 34tcutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task) wet ttaskfnc 35tcutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task) wet ttaskfnc 36tcutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task) wet ttaskfnc 37tcutoff= 35i0 illff434E16x4E16x4E16( 745 tasks 745 per task) wet ttaskfnc 38tcutoff= 35i0 illff434E16x4E16x4E16( 733 tasks 733 per task) wet ttaskfnc 39tcutoff= 35i0 illff434E16x4E16x4E16( 734 tasks 734 per task) wet ttaskfnc 40tcutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task) wet ttaskfnc 41tcutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task) wet ttaskfnc 42tcutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task) wet ttaskfnc 43tcutoff= 35i0 illff434E16x4E16x4E16( 734 tasks 734 per task) wet ttaskfnc 44tcutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task) wet ttaskfnc 45tcutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task) wet ttaskfnc 46tcutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task) wet ttaskfnc 47tcutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task) wet ttaskfnc 48tcutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task) wet ttaskfnc 49tcutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task) wet ttaskfnc 50tcutoff= 35i0 illff434E16x4E16x4E16( 736 tasks 736 per task) wet ttaskfnc 51tcutoff= 35i0 illff434E16x4E16x4E16( 749 tasks 749 per task) wet ttaskfnc 52tcutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task) wet ttaskfnc 53tcutoff= 35i0 illff434E16x4E16x4E16( 745 tasks 745 per task) wet ttaskfnc 54tcutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task) wet ttaskfnc 55tcutoff= 35i0 illff434E16x4E16x4E16( 736 tasks 736 per task) wet ttaskfnc 56tcutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task) wet ttaskfnc 57tcutoff= 35i0 illff434E16x4E16x4E16( 745 tasks 745 per task) wet ttaskfnc 58tcutoff= 35i0 illff434E16x4E16x4E16( 733 tasks 733 per task) wet ttaskfnc 59tcutoff= 35i0 illff434E16x4E16x4E16( 734 tasks 734 per task) wet ttaskfnc 60tcutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task) wet ttaskfnc 61tcutoff= 35i0 illff434E16x4E16x4E16( 745 tasks 745 per task) wet ttaskfnc 62tcutoff= 35i0 illff434E16x4E16x4E16( 733 tasks 733 per task) wet ttaskfnc 63tcutoff= 35i0 illff434E16x4E16x4E16( 725 tasks 725 per task) techni5500p ff to s= wet tt16((0000= 5.80 ficticious mass3 400000.0 wet ttolerance=.100 eV6 ( o 105) 0.100 eV6 (density) wet tmaximum icera5o 1s0= 10 ilocc010 ino 1 10 out 1 ) == =t o 1051c5111015o 10= wet to 0.33333333 10 in eg 100 oun lmbfgs icera5o 1 33333333 4E807ITERATION ==== = d* tolerance ok. i28raion ert icer JITEo 105111111111DeltaE1111111DeltaRho weteeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeee wet t1illo1111111=74841is,2llo11159688 eV7 >024953 eV5 2illo1111111=74845is,2llo11134662 eV7 >061716 e10 w***ttolerance ok. icera5o 1 cer11111ed. 4E807ITERATION END= ddd* tolerance ok. i30taion ert wet to 0.3333333333333 summary of results 33333333333333333 = number of electr 1s: ==== up3 y64.0i0 illdown3 y64.0i0 ilore500space)= s ofselect o 10511111111111111=74845is,2l(llo11157i24is,1/o 1) s ofse.5002 2.5000ynn:1/-1354835541is,V ( b2,b871is, /electr 1) al ct o 10511111110>005735301459s, egy6 >023934is, /electr 1) exc-corrct o 10511111111113584119996 s,1l(llo11189603is, /electr 1) exc-corrct o 10511111111111289112737is,2l(llo11164456is,1/o 1) K.S. kinetict o 1051nn:1/-82,b804796 s,1l(llok>0 585is,1/electr 1) K.S. V_lct o 10511111111111553193442is,2l(llo11138830is,1/electr 1) K.S. V_nlt o 10511111111111019413449is, egy6 0. 5485 eV)/electr 1) K.S. V_H alt o 10511nn:1/-1914706029is,1l(llok>047868is, /electr 1) K.S. V_xct o 10511111111114673016392is,1l(llo11111683 s,1/electr 1) K.S. V_sot o 10511111110>000000000009s, egy6 >0000009s, /electr 1) ViS. V Coefficient 11111122,b740850is,134E+>00(01 10510eV) occ=1.0>0 V) occ=1.0>0 wet to 0.000 k>0 illoui illoui it op: 5 56 wet to 0.00010>00 k k 0008 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>0 329653434E-010(0/-898 to 0.0c=1.0>0 illoui illoui it op: 5 56 wet to 0.00010>00 illoui0 k 32508 2.5002 2.5000 > . y o1465419is, egy=1.988003-8.02 992014E+>00(01 10510eV) occ=1.0>0 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui it op: 5 56 wet to 0.0001->00 k k 43408 2.5002 2.5000 > . 0>02793352is, egy67.601003-8.02 992011E+000(15=7461is, egy64.211003-8.02 992011E+0 0.8067756 eV) occ=2.195 00264675814E+>00(01 10510eV) occ=1.0>0 4 329653434E-010(06 12209eV) occ=1.0>0 illouin zone s it op: 5 56 wet to 0.0001->0614 k k 0000 2.5002 2.5000 > . 0>017411179s, egy640738003-8.02 992011E+000(5552193 eV) occ01.511003-8.02 992011E+0,b2,b i93 eV) occ0>0000 00264675814E+>00(01 10510eV) occ=1.0>0 5 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui it op: 5 56 wet to 0.0001->002 k 0 = 0.65108 2.5002 2.5000 > . y o5607559i- ) occ=1.526 00264675814E+>00(01 10510eV) occ=1.0>0 6) occ=1.0>0 wet to 0.000 k>0 illoui2 illoui it op: 5 56 wet to 0.00010>046illoui265 k 32508 2.5002 2.5000 > . y o1465430is, egy=1.988003-8.02 992014E+>00(01 10510eV) occ=1.0>0 7 329653434E-010(0/-898 to 0.0c=1.0>0 illoui2 illoui it op: 5 56 wet to 0.00010>0153...ui265 k 43408 2.5002 2.5000 > . 0>02781867is, egy67.570 380499470E+>1/-2443901is, egy66.650 380499470E+> 0.18609179s, egy=5i064 380499474E+>00(01 10510eV) occ=1.0>0 8 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui it op: 5 56 wet to 0.0001->00 k = 0.0000 2.5002 2.5000 > . 0>01768978is, egy640814 380499470E+>y o1463128is, egy=1.981 380499474E+>00(01 10510eV) occ=1.0>0 9 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui it op: 5 56 wet to 0.000160>0 k = 0.65108 2.5002 2.5000 > . 1/-1918941is, egy6512220046 2.500265-.-003261275157is, egy 3.470 00264675810E+>y o3499348i- ) occ=>0052 380499474E+>00(01 10510eV) occ=1.0>010 329653434E-010(06 12209eV) occ=1.->0 illoui2 illoui it op: 5 56 wet to 0.000160>768ll k = 0.76008 2.5002 2.5000 > . 1/-19183089s, egy651220 380499470E+>1/-1279668is, egy 3.4820046 2.500265-.-00y o3540 9i- ) occ=>0065 00264675814E+>00(01 10510eV) occ=1.0>01V) occ=1.0>0 wet to 0.000 k>0 illoui0 illoui it op: 5 56 wet to 0.00010>0614 k 0 illoui 3408 2.5002 2.5000 > . 0>02793372is, egy67.601003-8.02 992011E+000(15=74209s, egyl4.211003-8.02 992011E+0 0.8067993 eV) occ=2.195 00264675814E+>00(01 10510eV) occ=1.0>01 329653434E-010(0/-898 to 0.0c=1.0>0 illoui0 illoui it op: 5 56 wet to 0.00010>00 k 0 illoui0000 2.5002 2.5000 > . 0>01768996is, egy640814 380499470E+>y o14631429s, egy=1.981 380499474E+>00(01 10510eV) occ=1.0>01 329653434E-010(06 12209eV) occ=1.0>0 illoui0 illoui it op: 5 56 wet to 0.00010>0 illoui0 illoui65108 2.5002 2.5000 > . 04i28240is, egy1ui961003-8.02 992011E+000(7911266 eV) occ02.1530046 2.500265-.-00y o1346900is, egy=1.665 00264675814E+>00(01 10510eV) occ=1.0>014 329653434E-010(06 12209eV) occ=1.0>0 illoui0 illoui it op: 5 56 wet to 0.0001->00 k 0 illoui76008 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>015 329653434E-010(06 12209eV) occ=1.k>0 illoui0 ill-ui it op: 5 56 wet to 0.00010>0614 k 0 ill 0.0092 2.5002 2.5000 > . 017436709s, egyl4.7450046 2.500265-.-003265517525 eV) occ01.501003-8.02 992011E+000(3398599 eV) occ0>0025 00264675814E+>00(01 10510eV) occ=1.0>016) occ=1.0>0 wet to 0.000 k>0 ill-ui2 illoui it op: 5 56 wet to 0.00010>076 -k = 0.0000 2.5002 2.5000 > . 0>01741123is, egy640738003-8.02 992011E+000(5551931 eV) occ01.511003-8.02 992011E+0,b2,b39810 eV) occ0>0000 00264675814E+>00(01 10510eV) occ=1.0>017 329653434E-010(0/-898 to 0.0c=1.0>0 ill-ui2 illoui it op: 5 56 wet to 0.00010>046ill-k = 0.65108 2.5002 2.5000 > . 1/-19189709s, egyl512220046 2.500265-.-003261275173is, egy 3.470 00264675810E+>y o3499618i- ) occ=>0052 380499474E+>00(01 10510eV) occ=1.0>018 329653434E-010(06 12209eV) occ=1.0>0 ill-ui2 illoui it op: 5 56 wet to 0.00010>0153..-k = 0.76008 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>019 329653434E-010(06 12209eV) occ=1.0>0 illoui2 ill-ui it op: 5 56 wet to 0.00010>015 k =-0.8692 2.5002 2.5000 > . 0>05758241 eV) occ01.b61003-8.02 992011E+0y o5548628 eVV1occ=1.510 380499474E+>00(01 10510eV) occ=1.0>020 329653434E-010(06 12209eV) occ=1.k>0 illoui2 ill-ui it op: 5 56 wet to 0.00010>00 k =->007008 2.5002 2.5000 > . 1/-19183209s, egy651220 380499470E+>1/-1279676is, egy 3.4820046 2.500265-.-00y o3540 39i- ) occ=>0065 00264675814E+>00(01 10510eV) occ=1.0>02V) occ=1.0>0 wet to 0.000 k>0 ill0>0 illoui it op: 5 56 wet to 0.00010>002 -k 0 = 0.65108 2.5002 2.5000 > . y o5607534i- ) occ=1.526 00264675814E+>00(01 10510eV) occ=1.0>02 329653434E-010(0/-898 to 0.0c=1.0>0 ill0>0 illoui it op: 5 56 wet to 0.00010>0614 -k 0 = 0.76008 2.5002 2.5000 > . 1/-19182779s, egy651220 380499470E+>1/-1279667is, egy 3.4820046 2.500265-.-00y o3540201i- ) occ=>0065 00264675814E+>00(01 10510eV) occ=1.0>02 329653434E-010(06 12209eV) occ=1.0>0 illoui ill-ui it op: 5 56 wet to 0.000160>0 k 2 = 0.0092 2.5002 2.5000 > . 017436569s, egyl4.7450046 2.500265-.-003265517891ieV) occ01.5020046 2.500265-.-003263398704 eV) occ0>0025 00264675814E+>00(01 10510eV) occ=1.0>024 329653434E-010(06 12209eV) occ=1.oui2 illoui ill-ui it op: 5 56 wet to 0.00010>00 illoui0 2 =->007008 2.5002 2.5000 > . 1/-19183079s, egy651220 380499470E+>1/-1279682is, egy63.4820046 2.500265-.-00y o3540178i- ) occ=>0065 00264675814E+>00(01 10510eV) occ=1.0>025 329653434E-010(06 12209eV) occ=1.k>0 illoui ill-ui it op: 5 56 wet to 0.00010>00 k = 1.08608 2.5002 2.5000 > . y o5607588i- ) occ=1.526 00264675814E+>00(01 10510eV) occ=1.0>026) occ=1.0>0 wet to 0.000 k>0 illoui illoui2 it op: 5 56 wet to 0.00010>00 k -0.0000 2.5002 2.5000 > . y o14654129s, egy=1.988003-8.02 992014E+>00(01 10510eV) occ=1.0>027 329653434E-010(0/-898 to 0.0c=1.0>0 illoui illoui2 it op: 5 56 wet to 0.00010>00 illoui0 k 00008 2.5002 2.5000 > . 1/-2781820is, egy67.570 380499470E+>1/-2443884is, egy66.650 380499470E+> 0.1860911is, egy-5i064 380499474E+>00(01 10510eV) occ=1.0>028 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui2 it op: 5 56 wet to 0.0001->00 k k 00808 2.5002 2.5000 > . 0>017689779s, egy640814 380499470E+>y o14631359s, egy=1.981 380499474E+>00(01 10510eV) occ=1.0>029 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui2 it op: 5 56 wet to 0.0001->0614 k = 0. 0008 2.5002 2.5000 > . 1/-1918969is, egy6512220046 2.500265-.-003261275189is, egy63.470 00264675810E+>y o3499497i- ) occ=>0052 380499474E+>00(01 10510eV) occ=1.0>030 329653434E-010(06 12209eV) occ=1.->0 illoui illoui2 it op: 5 56 wet to 0.0001->002 k 0 = 0.-002 2.5002 2.5000 > . 1/-19182889s, egy651220 380499470E+>1/-1279678is, egy 3.4820046 2.500265-.-00y o35400709- ) occ=>0065 00264675814E+>00(01 10510eV) occ=1.0>03V) occ=1.0>0 wet to 0.000 k>0 illoui2 illoui2 it op: 5 56 wet to 0.00010>046illoui265 k 00008 2.5002 2.5000 > . 0>02781850is, egy67.570 380499470E+>1/-2443894is, egy66.650 380499470E+> 0.1860914is, egy-5i064 380499474E+>00(01 10510eV) occ=1.0>03 329653434E-010(0/-898 to 0.0c=1.0>0 illoui2 illoui2 it op: 5 56 wet to 0.00010>0153...ui26 = 0.00808 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>03 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui2 it op: 5 56 wet to 0.0001->00 k = 0. 0008 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>034 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui2 it op: 5 56 wet to 0.0001->00 k = 0.-002 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>035 329653434E-010(06 12209eV) occ=1.k>0 ill0>0 ill-ui2 it op: 5 56 wet to 0.00010>0768ll-uin6 =-ui 3408 2.5002 2.5000 > . 0>05758171 eV) occ01.b61003-8.02 992011E+0y o5548616 eVV1occ=1.510 380499474E+>00(01 10510eV) occ=1.0>036) occ=1.0>0 wet to 0.000 k>0 illoui0 illoui2 it op: 5 56 wet to 0.00010>0614 k 0 illoui00808 2.5002 2.5000 > . 0>01768996is, egy640814 380499470E+>y o14631439s, egy=1.981 380499474E+>00(01 10510eV) occ=1.0>037 329653434E-010(0/-898 to 0.0c=1.0>0 illoui0 illoui2 it op: 5 56 wet to 0.00010>00 k 0 illoui 0008 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>038 329653434E-010(06 12209eV) occ=1.0>0 illoui0 illoui2 it op: 5 56 wet to 0.00010>0 illoui0 illoui-002 2.5002 2.5000 > . 0. 534101is, egy-6.896 00264675814E+>00(01 10510eV) occ=1.0>039 329653434E-010(06 12209eV) occ=1.0>0 illoui0 ill-ui2 it op: 5 56 wet to 0.00010>00 k 0 ill-ui 3408 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>040 329653434E-010(06 12209eV) occ=1.k>0 illoui0 ill-ui2 it op: 5 56 wet to 0.00010>0614 k 0 ill-0.0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>04V) occ=1.0>0 wet to 0.000 k>0 ill0>02 illoui2 it op: 5 56 wet to 0.00010>0768ll-uin6 =oui 0008 2.5002 2.5000 > . 1/-1918981is, egy6512220046 2.500265-.-003261275183is, egy 3.470 00264675810E+>y o3499657i- ) occ=>0052 380499474E+>00(01 10510eV) occ=1.0>04 329653434E-010(0/-898 to 0.0c=1.0>0 ill0>02 illoui2 it op: 5 56 wet to 0.00010>046 -k = 0.-002 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>04 329653434E-010(06 12209eV) occ=1.0>0 illoui2 ill-ui2 it op: 5 56 wet to 0.0001->00 k =-ui 3408 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>044 329653434E-010(06 12209eV) occ=1.oui2 illoui ill-ui2 it op: 5 56 wet to 0.00010>0153...ui26 =-0.0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>045 329653434E-010(06 12209eV) occ=1.k>0 illoui ill-ui2 it op: 5 56 wet to 0.00010>046illoui26 =->065108 2.5002 2.5000 > . 1/-1918933is, egy6512220046 2.500265-.-003261275161is, egy63.470 00264675810E+>y o3499249i- ) occ=>0052 380499474E+>00(01 10510eV) occ=1.0>046) occ=1.0>0 wet to 0.000 k>0 ill-ui illoui2 it op: 5 56 wet to 0.00010>002 -k 0 = 0.-002 2.5002 2.5000 > . 1/-1918269is, egy651220 380499470E+>1/-1279670is, egy63.4820046 2.500265-.-00y o3540101i- ) occ=>0065 00264675814E+>00(01 10510eV) occ=1.0>047 329653434E-010(0/-898 to 0.0c=1.0>0 illoui ill-ui2 it op: 5 56 wet to 0.0001->0614 k =-ui 3408 2.5002 2.5000 > . 0>05758064 eV) occ01.b61003-8.02 992011E+0y o5548682 eVV1occ=1.510 380499474E+>00(01 10510eV) occ=1.0>048 329653434E-010(06 12209eV) occ=1.0>0 illoui ill-ui2 it op: 5 56 wet to 0.0001->00 k 2 =-0.0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>049 329653434E-010(06 12209eV) occ=1.0>0 illoui ill-ui2 it op: 5 56 wet to 0.00010>0 illoui0 2 =->065108 2.5002 2.5000 > . 1/-1918951is, egy6512220046 2.500265-.-003261275182is, egy63.470 00264675810E+>y o3499359i- ) occ=>0052 380499474E+>00(01 10510eV) occ=1.0>050 329653434E-010(06 12209eV) occ=1.k>0 illoui ill-ui2 it op: 5 56 wet to 0.00010>00 k -0.76008 2.5002 2.5000 > . 0>01741111is, egy64.738003-8.02 992011E+000(5552376 eV) occ01.511003-8.02 992011E+0,b2,b 232 eV) occ0>0000 00264675814E+>00(01 10510eV) occ=1.0>05V) occ=1.0>0 wet to 0.000 k>0 illoui illoui0 it op: 5 56 wet to 0.00010>00 k -0. 3408 2.5002 2.5000 > . 0>02793335is, egy67.601003-8.02 992011E+000(15=74879s, egy640211003-8.02 992011E+0 0.8067609i- ) occ=2.195 00264675814E+>00(01 10510eV) occ=1.0>05 329653434E-010(0/-898 to 0.0c=1.0>0 illoui illoui0 it op: 5 56 wet to 0.00010>0 illoui0 -0.-002 2.5002 2.5000 > . 0>01768969is, egy64.814 380499470E+>y o14631279s, egy-1.981 380499474E+>00(01 10510eV) occ=1.0>05 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui0 it op: 5 56 wet to 0.0001->00 k 2 =-0. 0008 2.5002 2.5000 > . 04i28295 s, egy1ui9620046 2.500265-.-003267911192 eV) occ02.1530046 2.500265-.-00y o1346909is, egy=1.665 00264675814E+>00(01 10510eV) occ=1.0>054 329653434E-010(06 12209eV) occ=1.0>0 illouin zone s0 it op: 5 56 wet to 0.0001->0614 k =-ui0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>055 329653434E-010(06 12209eV) occ=1.k>0 ill0>0 illoui0 it op: 5 56 wet to 0.00010>002 -k 0 = 0.00008 2.5002 2.5000 > . 01743649is, egy64.7450046 2.500265-.-003265518096ieV) occ01.5020046 2.500265-.-003263398806i- ) occ >0025 00264675814E+>00(01 10510eV) occ=1.0>056) occ=1.0>0 wet to 0.000 k>0 illoui2 illoui0 it op: 5 56 wet to 0.00010>046illoui26 =->0-002 2.5002 2.5000 > . 0>017689709s, egy640814 380499470E+>y o14631229s, egy=1.981 380499474E+>00(01 10510eV) occ=1.0>057 329653434E-010(0/-898 to 0.0c=1.0>0 illoui2 illoui0 it op: 5 56 wet to 0.00010>0153...ui26 =-0. 0008 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>058 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui0 it op: 5 56 wet to 0.0001->00 k = 0.0000 2.5002 2.5000 > . 0. 534103is, egy-6.896 00264675814E+>00(01 10510eV) occ=1.0>059 329653434E-010(06 12209eV) occ=1.0>0 ill-ui2 illoui0 it op: 5 56 wet to 0.00010>046 -k = 0.0 it 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>060 329653434E-010(06 12209eV) occ=1.k>0 ill-ui2 illoui0 it op: 5 56 wet to 0.00010>0768ll-uin6 =-ui0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>06V) occ=1.0>0 wet to 0.000 k>0 illoui0 illoui0 it op: 5 56 wet to 0.00010>0614 k 0 ill-0. 0008 2.5002 2.5000 > . 04i28258is, egy1ui9620046 2.500265-.-003267911253 eV) occ02.1530046 2.500265-.-00y o1346902is, egy=1.665 00264675814E+>00(01 10510eV) occ=1.0>06 329653434E-010(0/-898 to 0.0c=1.0>0 illoui0 illoui0 it op: 5 56 wet to 0.00010>00 k 0 ill-0.0000 2.5002 2.5000 > . 0. 534102is, egy-6.896 00264675814E+>00(01 10510eV) occ=1.0>06 329653434E-010806 12209eV) occ=1.0>0 illoui0 illoui0 it op: 5 56 wet to 0.00010>0 illoui0 illoui0 it 2.5002 2.5000 > . 0>05758672is, egy11.620 00264675811E+>0>05758512is, egy11.620 00264675811E+> 0. 947130is, egy=8.020 38049947 T ofseBANDt o 1051111111111111=74845is,2== === S=== Conta11111o 1 333 = 0= ui0 iiiiiiiiiiiiiis, 0= 0to 0.0 ui0 iiiiiiiiiiiiiis, 0= == ======================== =g 1dient c5111015o 10= ======================== Trans015o 10force removed: egyl ui0 iiigyl ui0 iiigyl ui0 iii)t wet to 0.3333333333333 I 10 1dients 33333333333333333 I 10Posi5o 1s: wet to 1 C to egyl ui0 iiigyl ui0 iiigyl ui0 iii ) - fixed wet to 2 C to egyl 1.b6597 2.b6592gyl ui96589 ) - fixed I 10Forces: wet to 1 C to egyl ui0 iiigyl ui0 iiigyl ui0 iii ) wet to 2 C to egyl ui0 iiigyl ui0 iiigyl ui0 iii ) wet to C.O.M. egyl ui0 iiigyl ui0 iiigyl ui0 iii ) wet to 33333333333333333333333333333333333333333333333 wet to |F|t to 3 ui0 iiiiis, wet to |F|/ncorrc3 ui0 iiiiis, wet to max|Fatom|3 ui0 iiiiis, occ >0iiieV/Angstrom)t pseudopotent. V is not correctly0formatted: C.cpp2 = pseudopotent. V is not correctly0formatted-bad b>00(iou10510e: C.cpp2 = G o 111ed0formatted_stress_filename: ./perm5/C.cpp2== ====================== =gStress c5111015o 10= ======================t wet to 0.3333333333333 ke 33333333333333 wet tSc3 occ =1.3410( 10>06712( 10>0iii47 ) wet to egyl ui0 i79cc =1.16109gyl ui0 i79c) wet to egyl ui=7467gyl ui=7466cc =1.42268 ) wet to 333333333333333333333333333333333333333333333333333 wet to |S|t to =,b2246429s,1 wet to pressure 3 -o131is,V au wet to et to 3 -o3859s,3 Mbar wet to et to 3 -o3859s,5 GPa wet to et to 3 -o38iis,9 atm == ====================== =gStress c5111015o 10= ======================t wet to 0.3333333333333 coulomb 33333333333333 wet tSc3 occ =ui07809gyl ui03927gyl ui0 i15 ) wet to egyl ui0 i2( 1=ui06750 yl ui0 i2( ) wet to egyl ui02777gyl ui02777gyl=ui08288 ) wet to 333333333333333333333333333333333333333333333333333 wet to |S|t to =,b2143569s, wet to pressure 3 -o762 eV) au wet to et to 3 -o224is,2 Mbar wet to et to 3 -o224is,4 GPa wet to et to 3 -o221is,8 atm == ====================== =gStress c5111015o 10= ======================t wet to 0.3333333333333 lo550033333333333333 wet tSc3 occ ui05064gyl=ui02627gyl=ui00063 ) wet to egyl=ui00109gyl ui04330gyl=ui00109g) wet to egyl=ui01857gyl=ui01857gyl ui05394 ) wet to 333333333333333333333333333333333333333333333333333 wet to |S|t to =,b293442i-,1 wet to pressure 3 26493 eV) au wet to et to 3 b2145is,2 Mbar wet to et to 3 b2145is,4 GPa wet to et to 3 b2143is,8 atm == ====================== =gStress c5111015o 10= ======================t wet to 0.3333333333333 nonlo550033333333333333 wet tSc3 occ ui04842gyl=ui02427gyl=ui00004 ) wet to egyl=ui000V7 >004190gyl=ui000V7 ) wet to egyl=ui01716gyl=ui01716gyl ui05137 ) wet to 333333333333333333333333333333333333333333333333333 wet to |S|t to =,b288984i-,1 wet to pressure 3 26472 eV) au wet to et to 3 o139is,2 Mbar wet to et to 3 b2139is,4 GPa wet to et to 3 b2137is,8 atm == ====================== =gStress c5111015o 10= ======================t wet to 0.3333333333333 xc1033333333333333 wet tSc3 occ ui27169 00y o13593gyl=ui000V( ) wet to egyl=ui00010 yl ui23524gyl=ui00010 ) wet to egyl=ui09612gyl=ui09612gyl,b228819 ) wet to 333333333333333333333333333333333333333333333333333 wet to |S|t to =,b2499169s, wet to pressure 3 0(265is, au wet to et to 3 o780is,2 Mbar wet to et to 3 b2780is,4 GPa wet to et to 3 b27709s,8 atm == ====================== =gStress c5111015o 10= ======================t wet to 0.3333333333333 xc033333333333333 wet tSc3 occ ui27169 00y o13593gyl=ui000V( ) wet to egyl=ui00010 yl ui23524gyl=ui00010 ) wet to egyl=ui09612gyl=ui09612gyl,b228819 ) wet to 333333333333333333333333333333333333333333333333333 wet to |S|t to =,b2499169s, wet to pressure 3 0(265is, au wet to et to 3 o780is,2 Mbar wet to et to 3 b2780is,4 GPa wet to et to 3 b27709s,8 atm == ====================== =gStress c5111015o 10= ======================t wet to 0.3333333333333 ewald033333333333333 wet tSc3 occ 1004923gyl=ui52417gyl ui0 i28 ) wet to egyl ui0 i51gyl ui90892gyl ui0 i50 ) wet to egyl=ui37066gyl=ui37065cc 1011278 ) wet to 333333333333333333333333333333333333333333333333333 wet to |S|t to =,b2192749s,1 wet to pressure 3 26102is,) au wet to et to 3 o301is,3 Mbar wet to et to 3 o301is,5 GPa wet to et to 3 0. 97is,9 atm == ====================== =gStress c5111015o 10= ======================t wet to 0.3333333333333 s ofseg 1dient 33333333333333 wet tSc3 occ ui0 i73gyl=ui00011cc ui0 i17 ) wet to egyl ui0 i30 yl ui0 i78gyl ui0 i30 ) wet to egyl=ui000V7 =ui000V8gyl ui0 i71 ) wet to 333333333333333333333333333333333333333333333333333 wet to |S|t to =,b213707i- 2 wet to pressure 3 26741 eV3 au wet to et to 3 o218is, Mbar wet to et to 3 o218is,2 GPa wet to et to 3 0. 15is,6 atm = wet todE/dato 3 yl ui0 i78 wet todE/dbto 3 yl ui0 i78 wet todE/dcto 3 yl ui0 i78 wet todE/dalpha 3 yl ui0 161 wet todE/dbeta 3 yl ui0 i37 3 todE/dgamma 3 yl=ui00054 == ====================== =gStress c5111015o 10= ======================t wet to 0.3333333333333 InternfseStress Tensor 33333333333333 wet tSc3 occ =ui00004 c =ui00002 c =ui00001 ) wet to egyl=ui000V2 c =ui00007gyl=ui000V2 ) wet to egyl=ui000V1gyl=ui000V2 c =ui00004 ) wet to 333333333333333333333333333333333333333333333333333 wet to |S|t to =,b297150i- 4 wet to pressure 3 -o494i-,4 au wet to et to 3 -o145 eV) Mbar wet to et to 3 -o145is,1 GPa wet to et to 3 -o143is,5 atm = Writing Crysofslog 1phic Informato 10File:./perm5/diamondfcc555.opt.cif we- cell not shif1ed0(nwpw:cif_shif1_cell .false.) output psi filename:./perm5/diamondfcc.movecs== == Timing ==t cput16((in seconds prologu ct1nn:1/-1536139s,1 wmain loopct1nn:1/-,b3909is,1 wepilogu ct1nn:1/-3460929s, s ofselectt1nn:1/-522131is,V cput16(/0000nn:1/-1236709s, to egyl 27teval1015o 1s,gyl 11clinesearches)t T16((0pent doing s ofselectt11110000 FFTs nn:1/-781725 eV) ,b2289528 eV2 wdot products nn:1/-246894is, ,b2914421 eV2 wgeodesic nn:1/-185227is, 0>0686025 eV2 wffm_dgemm nn:1/-0 iiiiis, ui0 iiiiis, wfmf_dgemm nn:1/-0 iiiiis, ui0 iiiiis, wm_diagonfsize nn:1/-0 iiiiis, ui0 iiiiis, wwe- m_tredq nn:1/-0 iiiiis, ui0 iiiiis, wwe- m_getdiags nn:1/-0 iiiiis, ui0 iiiiis, wwe- m_tqliq nn:1/-0 iiiiis, ui0 iiiiis, wwe- m_eigsrt nn:1/-0 iiiiis, ui0 iiiiis, wexchange corre015o 10 nn:1/-957668ieV) ,b2354692 eV2 wlo5500pseudopotent. Vs nn:1/-132704 eV20326491495 - 4 wnon-lo5500pseudopotent. Vs nn:1/-991387ieV) ,b2367181 eV2 w al potent. Vs nn:1/-232243 eV20326860161i- 4 wexc-corrinterac5o 10 nn:1/-453982 eVV11/-168142 eV2 wstructure fac5ors nn:1/-448629 eV20326166159i- phase fac5ors nn:1/-0 iiiiis, ui0 iiiiis, wmasking and packing nn:1/-934750i- ) 1/-346204 eV2 wqueu fft nn:1/-587188is, ui217477i-,1 wqueu fft (seS. V) nn:1/-34014iis, ui125978i- ) wqueu fft (message passing)nn:1/-219362is, ui812450i- 2 wHFX potent. V nn:1/-0 iiiiis, ui0 iiiiis, wqmmm LJ nn:1/-0 iiiiis, ui0 iiiiis, wqmmm residu V Q nn:1/-0 iiiiis, ui0 iiiiis, wet 4E807JOB COMPLET= ddddd* tolerance ok. i32taion ert tS000 Eo 105111111Delta E111Gmax11111Grms Xrms Xmax111Wfslt16( teeeeteeeeeeeeeeeeeeee eeeeeeee eeeeeeee eeeeeeee eeeeeeee eeeeeeee eeeeeeee @ 8gyl -11.11=74845 =1.1DeV6 ui0 i78gyui0 i35l ui0 i2110>0iii46gyl 96.5 ok ok wet to 0.********************************************************** wet to 0.* * wet to 0.* NWPWeBANDtC5111015o 10 * wet to 0.* * wet to 0.* [(10 in eg 100 ou/Stiefelwmanifold implement15o 1)] * wet to 0.* * wet to 0.* [ NorthWest Chemistry implement15o 1 ] * wet to 0.* * wet to 0.* verso 1 #1.1illou1/31/03 * wet to 0.* * wet to 0.* A pseudopotent. V plane-task band structure prog 1m * wet to 0.* withE+>00(01 10510eVsampling for optimizing crysofss,g* wet to 0.* slabs,gand polymers.11Develop egby Eric J. Bylaska * wet to 0.* , Edoardo Apra,gand Patrick Nichols JIT * wet to 0.* * wet to 0.********************************************************** wet 4E807JOB ==== = ddddddd* tolerance ok. i32taion ert wet to 0.3333333333333333rinput data 333333333333333333333333 B>00(iou10Z10eVVec5ors do not match! = pseudopotent. V is not correctly0formatted: C.cpp = pseudopotent. V is not correctly0formatted---bad b>00(iou10510e: C.cpp = G o 111ed0formatted_filename: ./perm5/C.cpp Error reading psi - bad unitcell te Ignored if th fo0(0wing p ff to is set te set nwpw:psi_no015tice .true. Error reading psi - bad unitcell te Ignored if th fo0(0wing p ff to is set te set nwpw:psi_no015tice .true. Error reading psi - bad unitcell te Ignored if th fo0(0wing p ff to is set te set nwpw:psi_no015tice .true. rinput psi filename:./perm5/diamondfcc.movecs=Warning - Orthogonfsiz15o 1 performed, ====,510e: 1gyl5 - error(before)34E-0592646i- 5 egy/-399999is,V) - error(afto )3 ui888178i-15 egy/-4 iiiiis,V) Warning - Orthogonfsiz15o 1 performed, ====,510e: 1gy14 - error(before)34E-0594890i- 5 egy/-399999is,V) - error(afto )3 ui0 iiiiis, egy/-4 iiiiis,V) Warning - Orthogonfsiz15o 1 performed, ====,510e: 1gy18 - error(before)34E-0594892i- 5 egy/-399999is,V) - error(afto )3 ui888178i-15 egy/-4 iiiiis,V) Warning - Orthogonfsiz15o 1 performed, ====,510e: 1gy19 - error(before)34E-0594857i- 5 egy/-399999is,V) - error(afto )3 ui710543 e14 egy/-4 iiiiis,V) Warning - Orthogonfsiz15o 1 performed, ====,510e: 1gy21 - error(before)34E-0592644i- 5 egy/-399999is,V) - error(afto )3 ui888178i-15 egy/-4 iiiiis,V) Warning - Orthogonfsiz15o 1 performed, ====,510e: 1gy25 - error(before)34E-0592647i- 5 egy/-399999is,V) - error(afto )3 ui2220459e14 egy/-4 iiiiis,V) Warning - Orthogonfsiz15o 1 performed, ====,510e: 1gy3 3 - error(before)34E-0716413i- 5 egy/-399999is,V) - error(afto )3 ui888178i-15 egy/-4 iiiiis,V) Warning - Orthogonfsiz15o 1 performed, ====,510e: 1gy35 - error(before)34E-0594856i- 5 egy/-399999is,V) - error(afto )3 ui2220459e14 egy/-4 iiiiis,V) Warning - Orthogonfsiz15o 1 performed, ====,510e: 1gy37 3 - error(before)34E-0716417i- 5 egy/-399999is,V) - error(afto )3 ui310862 e14 egy/-4 iiiiis,V) Warning - Orthogonfsiz15o 1 performed, ====,510e: 1gy40 - error(before)34E-0594890i- 5 egy/-399999is,V) - error(afto )3 ui266454i-14 egy/-4 iiiiis,V) Warning - Orthogonfsiz15o 1 performed, ====,510e: 1gy47 3 - error(before)34E-0594851i- 5 egy/-399999is,V) - error(afto )3 ui0 iiiiis, egy/-4 iiiiis,V) Warning - Orthogonfsiz15o 1 performed, ====,510e: 1gy48 - error(before)34E-0594886i- 5 egy/-399999is,V) - error(afto )3 ui888178i-15 egy/-4 iiiiis,V) Warning - Orthogonfsiz15o 1 performed, ====,510e: 1gy54 - error(before)34E-0594887i- 5 egy/-399999is,V) - error(afto )3 ui177636i-14 egy/-4 iiiiis,V) Warning - Orthogonfsiz15o 1 performed, ====,510e: 1gy57 3 - error(before)34E-0716413i- 5 egy/-399999is,V) - error(afto )3 ui888178i-15 egy/-4 iiiiis,V) Warning - Orthogonfsiz15o 1 performed, ====,510e: 1gy60 - error(before)34E-0594893i- 5 egy/-399999is,V) - error(afto )3 ui177636i-14 egy/-4 iiiiis,V) = Fixed o 1 posi5o 1s: 1cc 2 == numbo of processors used: 4 processor grid : 1cx 1cx 4 p fllelwmapping : hilbo t op5o 1s: wet tbou1dary condi5o 1s 3 periodic (verso 13) electr 1 ==== = restricted wet texchange-corre015o 10= PBE96 (Whitegand Bird) p ff to iz15o 1 elementsrinvolved on th clusto : wet t1: C to cor charge: 4.n lmax=2 wet to o comment : P ff to ized0(J.Phys.Chem., vol 100, p ge 6966) Hamma1 psp wet to o pseudpotent. V type nn:1/ wet to o highest angular comp10ent nn:12 wet to o lo5500potent. V used nn:12 wet to o numbo of non-lo5500projec5o 1s: 4 wet to o cutoffc3 ui8 illoui85illoui85i s ofsecharge: ui0 i atomic comp1si5o 1: wet C nn:2== numbo of electr 1s: ==== up3 yl4.nill==== down3 yl4.nil(fourio space)= numbo of .5002 s: ==== up3 yl yl4ll==== down3 yl yl4l(fourio space)= supercell: wet t015tice: a1000104.n90gyl2.b6 = 0.001 > a200010>0 10104.723 = 0.001 > a3000101.b64gyl2.b6 = 3i856 > reciprocal: b1000101.53 k 0 ill-0.543 > b2000160>768ll 1.b -0.543 > b300010>0 illoui0 illo1.630 > wet t015tice: a=0104.723 = b=0104.723 = c=0104.723 alpha=>059.975 beta=>059.975 gamma=>059.975 volume : 74.5 ewald0summato 1: cut 1dius3 yl3.nilland 8 madelung=o1.79174715 b>00(01 10510e: wet tnumbo of 510eV) occs: 63 29653434Eoui016gyks00 k>0 illoui illoui il>, k00010>00 k = 0. 0008 29653434Eoui016gyks00 k>0 illouin zone s il>, k00010>0 illoui0 = 0.-002 29653434Eoui016gyks00 k>00 illouin zone s il>, k0001->00 k 2 =e s 352 29653434Eoui016gyks00 0>0 illouin zone s il>, k0001->0615 k 2 =e s0000 29653434Eoui016gyks00 0>0 illoui illoui il>, k0001=>0022 k 2 =e s6522 29653434Eoui016gyks00 k>0 illoui2 illoui il>, k00010>00 k = 0.-002 29653434Eoui016gyks00 k>0 illoui2 illoui il>, k00010>00 k = 0. 352 29653434Eoui016gyks00 k>00 illoui2 illoui il>, k0001->00 k =e s0000 29653434Eoui016gyks00 0>0 illoui2 illoui il>, k0001->00 k = 0.6522 29653434Eoui016gyks00 ->0 illoui2 illoui il>, k000160>768ll k = 0.7612 29653434Eoui016gyks00 k>0 illoui0 illoui il>, k00010>0615 k 0 illoui 352 29653434Eoui016gyks00 k>0 illoui0 illoui il>, k00010>00 k illoui0000 29653434Eoui016gyks00 0>0 illoui0 illo s il>, k00010>0 illoui illoui6522 29653434Eoui016gyks00 ->0 illoui0 illoui il>, k0001->00 k illoui7612 29653434Eoui016gyks00 k>0 illoui0 ill-ui il>, k00010>0615 k 0 ill-0.0092 29653434Eoui016gyks00 k>0 ill-ui2 illoui il>, k00010>0768ll-uin6 =oui0000 29653434Eoui016gyks00 0>0 ill-ui2 illoui il>, k00010>00 -k = 0.6522 29653434Eoui016gyks00 k 0 ill-0.2 illoui il>, k00010>00 -k = 0.7612 29653434Eoui016gyks00 k>0 illoui2 ill-ui il>, k00010>00 k =-0.0092 29653434Eoui016gyks00 k>0 illoui2 ill-ui il>, k00010>00 k =->00782 29653434Eoui016gyks00 k>0 ill-uin zone s il>, k00010>0022 -k 2 =e s6522 29653434Eoui016gyks00 k>0 ill0>0 illoui il>, k00010>0615 -k 2 =e s7612 29653434Eoui016gyks00 k>00 illouin zon-ui il>, k0001->00 k 2 = 0.0092 29653434Eoui016gyks00 k>0 illouin zon-ui il>, k00010>0 illoui0 =->00782 29653434Eoui016gyks00 k>0 illouin zon-ui il>, k00010>00 k = 1.08008 29653434Eoui016gyks00 k>0 illoui illoui2 il>, k00010>00 k = 0.0000 29653434Eoui016gyks00 k>0 illouin zonoui2 il>, k00010>0 illoui0 = 0.0 it 29653434Eoui016gyks00 k>00 illouin zonoui2 il>, k0001->00 k 2 =e s0000 29653434Eoui016gyks00 0>0 illouin zone s2 il>, k0001->0615 k 2 =e s 0008 29653434Eoui016gyks00 0>0 illoui illoui2 il>, k0001->0022 k 2 =e s-002 29653434Eoui016gyks00 k>0 illoui2 illoui2 il>, k00010>00 k = 0.0 it 29653434Eoui016gyks00 k>0 illoui2 illoui2 il>, k00010>00 k = 0.0000 29653434Eoui016gyks00 k>00 illoui2 illoui2 il>, k0001->00 k = 0. 0008 29653434Eoui016gyks00 0>0 illoui2 illoui2 il>, k0001->00 k = 0.-002 29653434Eoui016gyks00 k>0 ill0>0 ill-ui2 il>, k00010>0768ll-uin6 =-ui 352 29653434Eoui016gyks00 k>0 illoui0 illoui2 il>, k00010>0615 k 0 illoui0000 29653434Eoui016gyks00 k>0 illoui0 illoui2 il>, k00010>00 k 0 illoui 0008 29653434Eoui016gyks00 k>00 illoui0 illoui2 il>, k00010>00 illoui0 illoui-002 29653434Eoui016gyks00 k>0 illoui0 ill-ui2 il>, k00010>00 k 0 ill-ui 352 29653434Eoui016gyks00 k>0 illoui0 ill-ui2 il>, k00010>0615 k 0 ill-0.0000 29653434Eoui016gyks00 0>0 ill0>02 illoui2 il>, k00010>0768ll-uin6 =oui 0008 29653434Eoui016gyks00 k>0 ill0>02 illoui2 il>, k00010>046 -k = 0.-002 29653434Eoui016gyks00 k>00 illoui2 ill-ui2 il>, k0001->00 k =-ui 352 29653434Eoui016gyks00 k>02 illoui ill-ui2 il>, k00010>00 k =-0.0000 29653434Eoui016gyks00 0>0 illoui ill-ui2 il>, k00010>00 k =->06522 29653434Eoui016gyks00 k>0 ill-uin zonoui2 il>, k00010>0022 -k 2 =e s-002 29653434Eoui016gyks00 0>0 illouin zon-ui2 il>, k0001->0615 k 2 =-ui 352 29653434Eoui016gyks00 k>00 illouin zon-ui2 il>, k0001->00 k 2 =-0.0000 29653434Eoui016gyks00 0>0 illouin zon-ui2 il>, k00010>0 illoui0 =->06522 29653434Eoui016gyks00 k>0 illouin zon-ui2 il>, k00010>00 k 2 =-0.7612 29653434Eoui016gyks00 k>0 illoui illoui0 il>, k00010>00 k 2 =-0. 352 29653434Eoui016gyks00 k>02 illoui illoui0 il>, k00010>0 illoui0 =->0-002 29653434Eoui016gyks00 k>00 illouin zone s0 il>, k0001->00 k 2 =-0. 0008 29653434Eoui016gyks00 0>0 illouin zone s0 il>, k0001->0615 k 2 =-ui0000 29653434Eoui016gyks00 k>0 ill0>0 illoui0 il>, k00010>0022 -k 2 =e s0 it 29653434Eoui016gyks00 k>0 illoui2 illoui0 il>, k00010>00 k =->0-002 29653434Eoui016gyks00 k>0 illoui2 illoui0 il>, k00010>00 k =-0. 0008 29653434Eoui016gyks00 k>00 illoui2 illoui0 il>, k0001->00 k =-ui0000 29653434Eoui016gyks00 k>0 ill-ui2 illoui0 il>, k00010>00 -k = 0.0 it 29653434Eoui016gyks00 k>0 ill-ui2 illoui0 il>, k00010>0768ll-uin6 =-ui0000 29653434Eoui016gyks00 k>0 illoui0 illoui0 il>, k00010>0615 k 0 ill-0. 0008 29653434Eoui016gyks00 k>0 illoui0 illoui0 il>, k00010>00 k 0 ill-0.0000 29653434Eoui0V8gyks00 k>00 illoui0 illoui0 il>, k00010>0 illoui illoui i> comput15o 1fseg ids: wet tdensit511111cutoff= 7ui illff434E16x4E16x4E16egyl 1875 tasksgyl 1875 per task) taskfnc 11cutoff= 35i illff434E16x4E16x4E16egyl 745 tasksgyl 745 per task) taskfnc 21cutoff= 35i illff434E16x4E16x4E16egyl 750 tasksgyl 750 per task) taskfnc 31cutoff= 35i illff434E16x4E16x4E16egyl 749 tasksgyl 749 per task) taskfnc 41cutoff= 35i illff434E16x4E16x4E16egyl 736 tasksgyl 736 per task) taskfnc 51cutoff= 35i illff434E16x4E16x4E16egyl 729 tasksgyl 729 per task) taskfnc 61cutoff= 35i illff434E16x4E16x4E16egyl 750 tasksgyl 750 per task) taskfnc 71cutoff= 35i illff434E16x4E16x4E16egyl 734 tasksgyl 734 per task) taskfnc 81cutoff= 35i illff434E16x4E16x4E16egyl 750 tasksgyl 750 per task) taskfnc 91cutoff= 35i illff434E16x4E16x4E16egyl 737 tasksgyl 737 per task) taskfnc 101cutoff= 35i illff434E16x4E16x4E16egyl 737 tasksgyl 737 per task) taskfnc 111cutoff= 35i illff434E16x4E16x4E16egyl 749 tasksgyl 749 per task) taskfnc 121cutoff= 35i illff434E16x4E16x4E16egyl 750 tasksgyl 750 per task) taskfnc 131cutoff= 35i illff434E16x4E16x4E16egyl 745 tasksgyl 745 per task) taskfnc 141cutoff= 35i illff434E16x4E16x4E16egyl 729 tasksgyl 729 per task) taskfnc 151cutoff= 35i illff434E16x4E16x4E16egyl 736 tasksgyl 736 per task) taskfnc 161cutoff= 35i illff434E16x4E16x4E16egyl 736 tasksgyl 736 per task) taskfnc 171cutoff= 35i illff434E16x4E16x4E16egyl 737 tasksgyl 737 per task) taskfnc 181cutoff= 35i illff434E16x4E16x4E16egyl 729 tasksgyl 729 per task) taskfnc 191cutoff= 35i illff434E16x4E16x4E16egyl 729 tasksgyl 729 per task) taskfnc 201cutoff= 35i illff434E16x4E16x4E16egyl 737 tasksgyl 737 per task) taskfnc 211cutoff= 35i illff434E16x4E16x4E16egyl 729 tasksgyl 729 per task) taskfnc 221cutoff= 35i illff434E16x4E16x4E16egyl 737 tasksgyl 737 per task) taskfnc 231cutoff= 35i illff434E16x4E16x4E16egyl 736 tasksgyl 736 per task) taskfnc 241cutoff= 35i illff434E16x4E16x4E16egyl 737 tasksgyl 737 per task) taskfnc 251cutoff= 35i illff434E16x4E16x4E16egyl 729 tasksgyl 729 per task) taskfnc 261cutoff= 35i illff434E16x4E16x4E16egyl 750 tasksgyl 750 per task) taskfnc 271cutoff= 35i illff434E16x4E16x4E16egyl 734 tasksgyl 734 per task) taskfnc 281cutoff= 35i illff434E16x4E16x4E16egyl 750 tasksgyl 750 per task) taskfnc 291cutoff= 35i illff434E16x4E16x4E16egyl 737 tasksgyl 737 per task) taskfnc 301cutoff= 35i illff434E16x4E16x4E16egyl 737 tasksgyl 737 per task) taskfnc 311cutoff= 35i illff434E16x4E16x4E16egyl 734 tasksgyl 734 per task) taskfnc 321cutoff= 35i illff434E16x4E16x4E16egyl 733 tasksgyl 733 per task) taskfnc 331cutoff= 35i illff434E16x4E16x4E16egyl 725 tasksgyl 725 per task) taskfnc 341cutoff= 35i illff434E16x4E16x4E16egyl 750 tasksgyl 750 per task) taskfnc 351cutoff= 35i illff434E16x4E16x4E16egyl 729 tasksgyl 729 per task) taskfnc 361cutoff= 35i illff434E16x4E16x4E16egyl 750 tasksgyl 750 per task) taskfnc 371cutoff= 35i illff434E16x4E16x4E16egyl 725 tasksgyl 725 per task) taskfnc 381cutoff= 35i illff434E16x4E16x4E16egyl 733 tasksgyl 733 per task) taskfnc 391cutoff= 35i illff434E16x4E16x4E16egyl 734 tasksgyl 734 per task) taskfnc 401cutoff= 35i illff434E16x4E16x4E16egyl 729 tasksgyl 729 per task) taskfnc 411cutoff= 35i illff434E16x4E16x4E16egyl 737 tasksgyl 737 per task) taskfnc 421cutoff= 35i illff434E16x4E16x4E16egyl 750 tasksgyl 750 per task) taskfnc 431cutoff= 35i illff434E16x4E16x4E16egyl 734 tasksgyl 734 per task) taskfnc 441cutoff= 35i illff434E16x4E16x4E16egyl 750 tasksgyl 750 per task) taskfnc 451cutoff= 35i illff434E16x4E16x4E16egyl 737 tasksgyl 737 per task) taskfnc 461cutoff= 35i illff434E16x4E16x4E16egyl 737 tasksgyl 737 per task) taskfnc 471cutoff= 35i illff434E16x4E16x4E16egyl 729 tasksgyl 729 per task) taskfnc 481cutoff= 35i illff434E16x4E16x4E16egyl 729 tasksgyl 729 per task) taskfnc 491cutoff= 35i illff434E16x4E16x4E16egyl 737 tasksgyl 737 per task) taskfnc 501cutoff= 35i illff434E16x4E16x4E16egyl 736 tasksgyl 736 per task) taskfnc 511cutoff= 35i illff434E16x4E16x4E16egyl 749 tasksgyl 749 per task) taskfnc 521cutoff= 35i illff434E16x4E16x4E16egyl 750 tasksgyl 750 per task) taskfnc 531cutoff= 35i illff434E16x4E16x4E16egyl 745 tasksgyl 745 per task) taskfnc 541cutoff= 35i illff434E16x4E16x4E16egyl 729 tasksgyl 729 per task) taskfnc 551cutoff= 35i illff434E16x4E16x4E16egyl 736 tasksgyl 736 per task) taskfnc 561cutoff= 35i illff434E16x4E16x4E16egyl 750 tasksgyl 750 per task) taskfnc 571cutoff= 35i illff434E16x4E16x4E16egyl 725 tasksgyl 725 per task) taskfnc 581cutoff= 35i illff434E16x4E16x4E16egyl 733 tasksgyl 733 per task) taskfnc 591cutoff= 35i illff434E16x4E16x4E16egyl 734 tasksgyl 734 per task) taskfnc 601cutoff= 35i illff434E16x4E16x4E16egyl 729 tasksgyl 729 per task) taskfnc 611cutoff= 35i illff434E16x4E16x4E16egyl 745 tasksgyl 745 per task) taskfnc 621cutoff= 35i illff434E16x4E16x4E16egyl 733 tasksgyl 733 per task) taskfnc 631cutoff= 35i illff434E16x4E16x4E16egyl 725 tasksgyl 725 per task) techni5500p ff to s: wet tt16((0000= wet t5.80wet tficticiouswmass3 4 iiii./ wet ttolerance=.100i- 6 ( o 105) 0.100i- 6 (densit5) maximum itera5o 1s = wet1 il(wet1 ino 1et1 out 1e) == =t o 1051c5111015o 10= wet to 0.33333333 10 in eg 100 oun lmbfgs itera5o 1 33333333 4E807ITERATION ==== = d* tolerance ok. i34taion ert wetiter JITEo 105111111 11DeltaE1111 11DeltaRho weteeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeee wet t1illo-111111=65460is,2 -k 1639i- 7gyl ui25816i- 5 wet t2illo-111111=65463is,2 -k 32039i- 7gyl ui682709-1/ w***ttolerance ok. wetitera5o 1 ter11111ed. 4E807ITERATION END= ddd* tolerance ok. i35taion ert wet to 0.3333333333333 0summary of results 33333333333333333 = numbo of electr 1s: ==== up3 yl4.ni illdown3 yl4.ni il(re500space)= s ofselect o 10511111111111111=65463is,2 egyl=ui57023is,1/o 1) s ofse.5002 2.5000ynn:1/-1367044697is,1 egyl ui341769s, /electr 1) al ct o 10511111110>00555777588is, egy6 ui238899s, /electr 1) exc-corrct o 105111111111135869499899s,1 egyl=ui89674is, /electr 1) exc-corrct o 10511111111111290594 i5is,2 egyl=ui64530is,1/o 1) K.S. kinetict o 10511110>0824=746483is,1 egyl ui20612is,1/electr 1) K.S. V_lct o 10511111111111549418672is,2 egyl=ui38735is,1/electr 1) K.S. V_nlt o 10511111111111032224108is, egy6-ui25806i- )/electr 1) K.S. V_H alt o 10511nn:1/-1911155518is,1 egyl ui477799s, /electr 1) K.S. V_xct o 105111111111146767684689s,1 egyl=ui11692is,1/electr 1) K.S. V_sot o 10511111110>00000000000is, egy6 ui00000is, /electr 1) ViS. V Coefficient 111111122272391429s,1 4E+>00(01 10510eV) occ=1.0>0 V) occ=1.0>0 wet to 0.000 k>0 illoui illoui4 it op: 5 56 wet to 0.00010>00 k 2 =e s 0008 2.5002 2.5000 > . 04i51900is, egy11i026 402413137E+00>08011682 eV) occ02.180 380499470E+> 0.1339464is, egy-3i645 00264675814E+>00(01 10510eV) occ=1.0>0 329653434E-010(0/-898 to 0.0c=1.0>0 illoui illoui4 it op: 5 56 wet to 0.00010>0 illoui0 =e s-002 2.5002 2.5000 > . 1/-3294310is, egy68.964003-8.02 992011E+01/-1780654is, egy64.8450046 2.500265-.-00-b214546779s, egy-1.958003-8.02 992014E+>00(01 10510eV) occ=1.0>0 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui4 it op: 5 56 wet to 0.0001->00 k 2 =e s 352 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>0 4 329653434E-010(06 12209eV) occ=1.0>0 illouin zone s4 it op: 5 56 wet to 0.0001->0615 k 2 =e s0000 2.5002 2.5000 > . 0056 00264675814E+>00(01 10510eV) occ=1.0>0 5 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui it op: 5 56 wet to 0.0001->0022 k 2 =e s6522 2.5002 2.5000 > . 0.5442743ieV) occ=1.481 380499474E+>00(01 10510eV) occ=1.0>0 6) occ=1.0>0 wet to 0.000 k>0 illoui2 illoui4 it op: 5 56 wet to 0.00010>00 k = 0.-002 2.5002 2.5000 > . 1/-3294317is, egy68.964003-8.02 992011E+01/-1780661is, egy64.8450046 2.500265-.-00-b214546759s, egy-1.958003-8.02 992014E+>00(01 10510eV) occ=1.0>0 7 329653434E-010(0/-898 to 0.0c=1.0>0 illoui2 illoui4 it op: 5 56 wet to 0.00010>00 k = 0. 352 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>0 8 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui it op: 5 56 wet to 0.0001->00 k =e s0000 2.5002 2.5000 > . 032934229s, egy68.9620046 2.500265-.-003261783020is, egy64i8520046 2.500265-.-00-b21453707is, egy-1.956 00264675814E+>00(01 10510eV) occ=1.0>0 9 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui it op: 5 56 wet to 0.0001->00 k = 0.6522 2.5002 2.5000 > . 1/-1931754is, egy65i25: 402413137E+01/-1293288is, egy636510 00264675811E+> 0.,b8438iieV) occ=>002 00264675814E+>00(01 10510eV) occ=1.0>010 329653434E-010(06 12209eV) occ=1.->0 illoui2 illoui it op: 5 56 wet to 0.0001->0768ll k = 0.7612 2.5002 2.5000 > . 1/-1931452is, egy65i256 0026467581.-003261295173is, egy636524 380499471E+> 0.,403751i- ) occ=>0026 00264675814E+>00(01 10510eV) occ=1.0>01V) occ=1.0>0 wet to 0.000 k>0 illoui0 illoui4 it op: 5 56 wet to 0.00010>0615 k 0 illoui 352 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>01 329653434E-010(0/-898 to 0.0c=1.0>0 illoui0 illoui4 it op: 5 56 wet to 0.00010>00 k illoui0000 2.5002 2.5000 > . 032934439s, egy68.9620046 2.500265-.-003261783003is, egy64i8520046 2.500265-.-00-b21453699is, egy-1.956 00264675814E+>00(01 10510eV) occ=1.0>01 329653434E-010(06 12209eV) occ=1.0>0 illoui0 illoui4 it op: 5 56 wet to 0.00010>0 illoui0 illoui6522 2.5002 2.5000 > . 1/-4049210is, egy11i010 00264675811E+>0>08029265ieV) occ02.1850046 2.500265-.-00-b21337410is, egy-3i639003-8.02 992014E+>00(01 10510eV) occ=1.0>014 329653434E-010(06 12209eV) occ=1.0>0 illoui0 illoui4 it op: 5 56 wet to 0.0001->00 k illoui7612 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>015 329653434E-010(06 12209eV) occ=1.k>0 illoui0 ill-ui4 it op: 5 56 wet to 0.00010>0615 k 0 ill 0.0092 2.5002 2.5000 > . 00620046 2.500265-4E+>00(01 10510eV) occ=1.0>016) occ=1.0>0 wet to 0.000 k>0 ill-ui2 illoui4 it op: 5 56 wet to 0.00010>0768ll-uin6 =oui0000 2.5002 2.5000 > . 0056 00264675814E+>00(01 10510eV) occ=1.0>017 329653434E-010(0/-898 to 0.0c=1.0>0 ill-ui2 illoui4 it op: 5 56 wet to 0.00010>00 -k = 0.6522 2.5002 2.5000 > . 1/-19317439s, egy65i25: 402413137E+01/-1293272is, egy636510 00264675811E+> 0.,b84178i- ) occ=>002 00264675814E+>00(01 10510eV) occ=1.0>018 329653434E-010(06 12209eV) occ=1.0>0 ill-ui2 illoui4 it op: 5 56 wet to 0.00010>00 -k = 0.7612 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>019 329653434E-010(06 12209eV) occ=1.0>0 illoui2 ill-ui4 it op: 5 56 wet to 0.00010>00 k =-0.0092 2.5002 2.5000 > . 0>05107715i- ) occ01.390 380499470E+> 0.5417752ieV) occ=1.474003-8.02 992014E+>00(01 10510eV) occ=1.0>020 329653434E-010(06 12209eV) occ=1.k>0 illoui2 ill-ui4 it op: 5 56 wet to 0.00010>00 k =->00782 2.5002 2.5000 > . 1/-1931444is, egy65i256 0026467581.-003261295170is, egy636524 380499471E+> 0.,403764i- ) occ=>0026 00264675814E+>00(01 10510eV) occ=1.0>02V) occ=1.0>0 wet to 0.000 k>0 ill0>0 illoui it op: 5 56 wet to 0.00010>0022 -k 2 =e s6522 2.5002 2.5000 > . 0.5442710ieV) occ=1.481 380499474E+>00(01 10510eV) occ=1.0>02 329653434E-010(0/-898 to 0.0c=1.0>0 ill0>0 illoui it op: 5 56 wet to 0.00010>0615 -k 2 =e s7612 2.5002 2.5000 > . 1/-1931467is, egy65i256 0026467581.-003261295165is, egy636524 380499471E+> 0.,403719i- ) occ=>0026 00264675814E+>00(01 10510eV) occ=1.0>02 329653434E-010(06 12209eV) occ=1.0>0 illoui ill-ui4 it op: 5 56 wet to 0.0001->00 k 2 =-0.0092 2.5002 2.5000 > . 03536607ieV) occ0>00620046 2.500265-4E+>00(01 10510eV) occ=1.0>024 329653434E-010(06 12209eV) occ=1.oui2 illoui ill-ui4 it op: 5 56 wet to 0.00010>0 illoui0 =->00782 2.5002 2.5000 > . 1/-1931449is, egy65i256 0026467581.-003261295167is, egy636524 380499471E+> 0.,403833ieV) occ=>0026 00264675814E+>00(01 10510eV) occ=1.0>025 329653434E-010(06 12209eV) occ=1.k>0 illoui ill-ui4 it op: 5 56 wet to 0.00010>00 k = 1.08008 2.5002 2.5000 > . 0.5442732ieV) occ=1.481 380499474E+>00(01 10510eV) occ=1.0>026) occ=1.0>0 wet to 0.000 k>0 illoui illoui2 it op: 5 56 wet to 0.00010>00 k = 0.0000 2.5002 2.5000 > . 1/-3294 97is, egy68.964003-8.02 992011E+01/-1780655is, egy64i8450046 2.500265-.-00-b21454682is, egy-3i958003-8.02 992014E+>00(01 10510eV) occ=1.0>027 329653434E-010(0/-898 to 0.0c=1.0>0 illoui illoui2 it op: 5 56 wet to 0.00010>0 illoui0 = ui i> .5002 2.5000 > . 00(01 10510eV) occ=1.0>028 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui2 it op: 5 56 wet to 0.0001->00 k 2 =e s0000 2.5002 2.5000 > . 03293424is, egy68.9620046 2.500265-.-003261783022is, egy64i8520046 2.500265-.-00-b21453696is, egy-3i956 00264675814E+>00(01 10510eV) occ=1.0>029 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui2 it op: 5 56 wet to 0.0001->0615 k 2 =e s 0008 2.5002 2.5000 > . 1/-1931741 s, egy65i25: 402413137E+01/-1293260is, egy636510 00264675811E+> 0.,b84198i- ) occ=>002 00264675814E+>00(01 10510eV) occ=1.0>030 329653434E-010(06 12209eV) occ=1.->0 illoui illoui2 it op: 5 56 wet to 0.0001->0022 k 2 =e s-002 2.5002 2.5000 > . 1/-1931463is, egy65i256 0026467581.-003261295168is, egy636524 380499471E+> 0.,403890ieV) occ=>0026 00264675814E+>00(01 10510eV) occ=1.0>03V) occ=1.0>0 wet to 0.000 k>0 illoui2 illoui2 it op: 5 56 wet to 0.00010>00 k = 0.0 it .5002 2.5000 > . 00(01 10510eV) occ=1.0>03 329653434E-010(0/-898 to 0.0c=1.0>0 illoui2 illoui2 it op: 5 56 wet to 0.00010>00 k = 0.0000 .5002 2.5000 > . 1/-45b8863is, egy12-351 380499470E+>1/-3226356is, egy68.770 00264675811E+> 0.2527702is, egy-6.870 00264675814E+>00(01 10510eV) occ=1.0>03 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui2 it op: 5 56 wet to 0.0001->00 k =e s 0008 2.5002 2.5000 > . 0.2390031is, egy-6.504003-8.02 992014E+>00(01 10510eV) occ=1.0>034 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui2 it op: 5 56 wet to 0.0001->00 k = 0.-002 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>035 329653434E-010(06 12209eV) occ=1.k>0 ill0>0 ill-ui2 it op: 5 56 wet to 0.00010>0768ll-uin6 =-ui 352 2.5002 2.5000 > . 0>05107763i- ) occ01.390 380499470E+> 0.5417725ieV) occ=1.474003-8.02 992014E+>00(01 10510eV) occ=1.0>036) occ=1.0>0 wet to 0.000 k>0 illoui0 illoui2 it op: 5 56 wet to 0.00010>0615 k 0 illoui0000 2.5002 2.5000 > . 032934439s, egy68.9620046 2.500265-.-003261783004is, egy64i8520046 2.500265-.-00-b21453697is, egy-1.956 00264675814E+>00(01 10510eV) occ=1.0>037 329653434E-010(0/-898 to 0.0c=1.0>0 illoui0 illoui2 it op: 5 56 wet to 0.00010>00 k 0 illoui 0008 2.5002 2.5000 > . 0.2390028is, egy-6.504003-8.02 992014E+>00(01 10510eV) occ=1.0>038 329653434E-010(06 12209eV) occ=1.0>0 illoui0 illoui2 it op: 5 56 wet to 0.00010>0 illoui0 illoui-002 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>039 329653434E-010(06 12209eV) occ=1.0>0 illoui0 ill-ui2 it op: 5 56 wet to 0.00010>00 k 0 ill-ui 352 .5002 2.5000 > . 02799823is, egy67.610 00264675811E+>0>020 0679is, egy66.696 0026467581.-00-b21850797is, egy-5i036 00264675814E+>00(01 10510eV) occ=1.0>040 329653434E-010(06 12209eV) occ=1.k>0 illoui0 ill-ui2 it op: 5 56 wet to 0.00010>0615 k 0 ill-0.0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>04V) occ=1.0>0 wet to 0.000 k>0 ill0>02 illoui2 it op: 5 56 wet to 0.00010>0768ll-uin6 =oui 0008 2.5002 2.5000 > . 1/-1931735is, egy65i25: 402413137E+01/-1293263is, egy636510 00264675811E+> 0.,b8413iieV) occ=>002 00264675814E+>00(01 10510eV) occ=1.0>04 329653434E-010(0/-898 to 0.0c=1.0>0 ill0>02 illoui2 it op: 5 56 wet to 0.00010>00 -k = 0.-002 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>04 329653434E-010(06 12209eV) occ=1.0>0 illoui2 ill-ui2 it op: 5 56 wet to 0.0001->00 k =-ui 352 .5002 2.5000 > . 02799820is, egy67.610 00264675811E+>0>020 0670is, egy66.696 0026467581.-00-b21850789is, egy-5i036 00264675814E+>00(01 10510eV) occ=1.0>044 329653434E-010(06 12209eV) occ=1.oui2 illoui ill-ui2 it op: 5 56 wet to 0.00010>00 k =-0.0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>045 329653434E-010(06 12209eV) occ=1.k>0 illoui ill-ui2 it op: 5 56 wet to 0.00010>00 k =->06522 2.5002 2.5000 > . 1/-1931760is, egy65i25: 402413137E+01/-1293285is, egy636510 00264675811E+> 0.,b84451i- ) occ=>002 00264675814E+>00(01 10510eV) occ=1.0>046) occ=1.0>0 wet to 0.000 k>0 ill-ui illoui2 it op: 5 56 wet to 0.00010>0022 -k 2 =e s-002 2.5002 2.5000 > . 1/-1931473is, egy65i256 0026467581.-003261295163is, egy636524 380499471E+> 0.,403790ieV) occ=>0026 00264675814E+>00(01 10510eV) occ=1.0>047 329653434E-010(0/-898 to 0.0c=1.0>0 illoui ill-ui2 it op: 5 56 wet to 0.0001->0615 k 2 =-ui 352 2.5002 2.5000 > . 0>05107798i- ) occ01.390 380499470E+> 0.5417540 eV) ( 1=1.474003-8.02 992014E+>00(01 10510eV) occ=1.0>048 329653434E-010(06 12209eV) occ=1.0>0 illoui ill-ui2 it op: 5 56 wet to 0.0001->00 k 2 =-0.0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>049 329653434E-010(06 12209eV) occ=1.0>0 illoui ill-ui2 it op: 5 56 wet to 0.00010>0 illoui0 =->06522 2.5002 2.5000 > . 1/-1931754is, egy65i25: 402413137E+01/-1293267is, egy636510 00264675811E+> 0.,b84317 eV) occ=>002 00264675814E+>00(01 10510eV) occ=1.0>050 329653434E-010(06 12209eV) occ=1.k>0 illoui ill-ui2 it op: 5 56 wet to 0.00010>00 k 2 =-0.7612 2.5002 2.5000 > . 0056 00264675814E+>00(01 10510eV) occ=1.0>05V) occ=1.0>0 wet to 0.000 k>0 illoui illoui0 it op: 5 56 wet to 0.00010>00 k 2 =-0. 352 2.5002 2.5000 > . 0>01564702is, egy64i2580046 2.500265-.-00-b27956309i- ) occ=2.165 00264675814E+>00(01 10510eV) occ=1.0>05 329653434E-010(0/-898 to 0.0c=1.0>0 illoui illoui0 it op: 5 56 wet to 0.00010>0 illoui0 =->0-002 2.5002 2.5000 > . 03293408is, egy68.9620046 2.500265-.-003261783030is, egy64i8520046 2.500265-.-00-b21453702is, egy-3i956 00264675814E+>00(01 10510eV) occ=1.0>05 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui0 it op: 5 56 wet to 0.0001->00 k 2 =-0. 0008 2.5002 2.5000 > . 1/-4049168is, egy11i018003-8.02 992011E+0,b28029395ieV) occ02.1850046 2.500265-.-00-b21337395is, egy-3i639003-8.02 992014E+>00(01 10510eV) occ=1.0>054 329653434E-010(06 12209eV) occ=1.0>0 illouin zone s0 it op: 5 56 wet to 0.0001->0615 k 2 =-ui0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>055 329653434E-010(06 12209eV) occ=1.k>0 ill0>0 illoui0 it op: 5 56 wet to 0.00010>0022 -k 2 =e s0 it 2.5002 2.5000 > . 03536559ieV) occ0>00620046 2.500265-4E+>00(01 10510eV) occ=1.0>056) occ=1.0>0 wet to 0.000 k>0 illoui2 illoui0 it op: 5 56 wet to 0.00010>00 k =->0-002 2.5002 2.5000 > . 03293406is, egy68.9620046 2.500265-.-003261783028is, egy64i8520046 2.500265-.-00-b21453711is, egy-3i956 00264675814E+>00(01 10510eV) occ=1.0>057 329653434E-010(0/-898 to 0.0c=1.0>0 illoui2 illoui0 it op: 5 56 wet to 0.00010>00 k =-0. 0008 2.5002 2.5000 > . 0.2390034is, egy-6.504003-8.02 992014E+>00(01 10510eV) occ=1.0>058 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui0 it op: 5 56 wet to 0.0001->00 k =-ui0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>059 329653434E-010(06 12209eV) occ=1.0>0 ill-ui2 illoui0 it op: 5 56 wet to 0.00010>00 -k = 0.0 it 2.5002 2.5000 > . 02799810is, egy67.610 00264675811E+>0>020 0664is, egyl6.696 0026467581.-00-b21850785is, egy-5i036 00264675814E+>00(01 10510eV) occ=1.0>060 329653434E-010(06 12209eV) occ=1.k>0 ill-ui2 illoui0 it op: 5 56 wet to 0.00010>0768ll-uin6 =-ui0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>06V) occ=1.0>0 wet to 0.000 k>0 illoui0 illoui0 it op: 5 56 wet to 0.00010>0615 k 0 ill-0. 0008 2.5002 2.5000 > . 1/-4049194is, egy11i010 00264675811E+>0>08029292ieV) occ02.1850046 2.500265-.-00-b21337407is, egy-1.639003-8.02 992014E+>00(01 10510eV) occ=1.0>06 329653434E-010(0/-898 to 0.0c=1.0>0 illoui0 illoui0 it op: 5 56 wet to 0.00010>00 k 0 ill-0.0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>06 329653434E-010806 12209eV) occ=1.0>0 illoui0 illoui0 it op: 5 56 wet to 0.00010>0 illoui0 illoui0 it 2.5002 2.5000 > . = weui0 iiiiiiiiiiiiiis, 0= to 0.0 weui0 iiiiiiiiiiiiiis, 0= = = Writing Crysofslographic Inform11o 1 File:./perm5/diamondfcc555.opt.cif11E+- cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm5/diamondfcc.movecs== == Timing 33 cput16((== seconds11Eprologu ct1nn:1/-171400is,1 ma== loopct1nn:1/-115744is,1 epilogu ct1nn:1/-343565is, s ofselectt1nn:1/-321500is,1 cput16(/0000nn:1/-445169ieV) ( 26 eval1015o 1s, 11 linesearches) ==T16((0pent doing s ofselectt11110000 FFTs nn:1/-751740 eV) 326289131 eV dot products nn:1/-192831is, 1/-741659ieV geodesic nn:1/-185977is, 1/-715 97ieV ffm_dgemm nn:1/-iiiiiiis, :1/-iiiiiiis, fmf_dgemm nn:1/-iiiiiiis, :1/-iiiiiiis, m_diag 1fsize nn:1/-iiiiiiis, :1/-iiiiiiis, E+- m_tredq nn:1/-iiiiiiis, :1/-iiiiiiis, E+- m_getdiags nn:1/-iiiiiiis, :1/-iiiiiiis, E+- m_tqliq nn:1/-iiiiiiis, :1/-iiiiiiis, E+- m_965srt nn:1/-iiiiiiis, :1/-iiiiiiis, exchange corre015o 10 nn:1/-909340 eV) 326349746ieV lo5500pseudopotentials nn:1/-121117 eV310>00 5833ieV5 non-lo5500pseudopotentials nn:1/-706854 eV) 326271867ieV al potentials nn:1/-229287ieV >0>0881874 eV4 exc-corrocceracto 10 nn:1/-287175ieV >0>0110452ieV structure factors nn:1/-410151i- >0>0157751i- phase factors nn:1/-iiiiiiis, :1/-iiiiiiis, masking and packing nn:1/-750392ieV) 1/-288612ieV queu fft nn:1/-5796439s, 1/-222940 eV) queu fft (seS. V) nn:1/-334855is, 1/-128790ieV) queu fft (message passing)nn:1/-217,28is, 1/-835877ieV HFX potential nn:1/-iiiiiiis, :1/-iiiiiiis, qmmm LJ nn:1/-iiiiiiis, :1/-iiiiiiis, qmmm residual Q nn:1/-iiiiiiis, :1/-iiiiiiis, 11E+004E807JOB COMPLET= ddddd* tolerance ok. i35taion ert Line search: 11E+000000= 992 grad==1.5DeV5 hess= 91DeV4t o 1053 yl-11i11=655 mode=bracket = new00000= /-i7 predicted o 1053 yl-11i11=749 wet to 0.eeeeeeee wet tttttS000 0 9 3 to 0.eeeeeeee wet to 0................Geometry "geometry" -> "geometry" wet to 0................eeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeee Output coord1111es(== angstroms (s550e byc01.889725989 s convert s a.u.) wNo Tag C age X..............Y..............Z .eeee.eeeeeeeeeeeeeeee eeeeeeeeee eeeeeeeeeeeeee eeeeeeeeeeeeee eeeeeeeeeeeeee wet1 Cto 0................6-iiii.....ui0 iiiiii.....ui0 iiiiii.....ui0 iiiiii wet2 Cto 0................6-iiii.....ui72275818.....1225185183.....ui5110681 wet tLattice P ff to s wet teeeeeeeeeeeeeeeeee wet tlattice vectors == angstroms (s550e byc01.889725989 s convert s a.u.) wwwwwa1000102.167...12252 =e s0 1 0 a200010>0 10102.5V310e s0 1 0 a300010>0723...12252 =e2.043 0 a= wet t02.5V31b=wet t02.5V31c= wet t02.5V3 alpha=>059.943 beta=>059.943 gamma=>059.944 omega= wet11i1 wwwwwrecipro5500lattice vectors == a.u. wwwwwb1000101.535 =-0.768...ui0 i 0 b20001->0 10101032901->0 100 b30001->0543 1->0543 101062800 Atomic Mass wet teeeeeeeeeee wet tCto 0.............12-iiiiii wet to 0.********************************************************** wet to 0.*to 0....................................................* wet to 0.*to 0...............NWPWeBANDtC5111015o 10...............* wet to 0.*to 0....................................................* wet to 0.*to[(10 in eg 100 ou/Stiefel manifold implement15o 1)]..* wet to 0.*to 0....................................................* wet to 0.*toooooooo[wNorthWest C emistry implement15o 1 ].........* wet to 0.*toooooooo...............................................* wet to 0.*toooooooooooooooverso 1 #1i1illou1/31/03................* wet to 0.*tooooooooooooooo........................................* wet to 0.*toA0pseudopotential plane-task band structure program...* wet to 0.*towithE+>00(01 10510eVsampling for optimizing crysofss, * wet to 0.*toslabs, and polymers.11Develop egbycEric J. Bylaska....* wet to 0.*to, Edoardo Apra, and Patrick Nichols JIT.......* wet to 0.*tooooooooooooooo........................................* wet to 0.********************************************************** wet 4E807JOB ==== = ddddddd* tolerance ok. i35taion ert 3333333333333333 ==put data 333333333333333333333333 +>00(ioun Z10eVVectors do not match! pseudopotential is not correctly form11ted: C.cppooooo........................................ pseudopotential is not correctly form11tedeeebaegb>00(ioun 510e: C.cppooooo........................................ G o 111ed form11ted_filename: ./perm5/C.cpp cError reading psi - baegunitcell E+- Ignored if th fo0(0wing p ff to is set E+- set nwpw:psi_nolattice .true. cError reading psi - baegunitcell E+- Ignored if th fo0(0wing p ff to is set E+- set nwpw:psi_nolattice .true. cError reading psi - baegunitcell E+- Ignored if th fo0(0wing p ff to is set E+- set nwpw:psi_nolattice .true. ==put psi filename:./perm5/diamondfcc.movecs= Fixed i 1 posi5o 1s=1.0>) = numbo of pro5essors used:...............4 pro5essor grid...........:.0>) x.0>) x.0>4 p fllel mapping :.........hilbo t op5o 1s= boundary condi5o 1s0.0 periodic (verso 13) electr 1 ==== = restricted exchange-corre015o 10= PBE96 (White and Bird) p ff to iz15o 1 elements ==volved in th clu000r= 1:tCto 0.cor c age:l4.n tlmax=2 wet to 0....comment 1 :.P ff to ized (J.Phys.C em., volt1 , p ge 6966) Hamma1 psp wet to 0....pseudpotential type nn:1/ wet to 0....highest ang101r.comp10ent nn:12 wet to 0....lo5500potential used nn:12 wet to 0....numbo of non-lo5500projec5o 1s=1.04 wet to 0....cutoff.0 weui8 illoui85illoui85i s ofsec age:l..ui0 i atomic comp1si5o 1= C nn:2 = numbo of electr 1s: ==== up3 yl4.ni ==== down3 yl4.ni (fourio space)= numbo of .5002 s=1.==== up3 yl yl4 ==== down3 yl yl4 (fourio space)= supercell= lattice:....a1000104.n95 2.36 k 0 200 a200010>0 20104.729 k 0 200 a3000101.3 = 2.36 3.86i 0 recipro550:wb1000101.535 =-0. 101->0543 0 b20001->0768...1032901->0543 0 b300010>0 ill->0 10101062800 lattice:....a=0104.729 1b=wet4.729 11c= we4.729 alpha=>059.943 beta=>059.943 gamma=>059.944 volume :.......74.7 ewald summa5o 1=.cut radius3 yl3.ni and 8 333333333333333333333madelung= 979174682 b>00(01 10510e= numbo of 510eV) occs=1.0>63 29653434EE-010( ks00 k>0 illoui illoui il>, k00010>00 k k 0008 29653434EE-010( ks00 k>0 illouin zone s4 il>, k00010>00 illoui0 k 32508 29653434EE-010( ks00 k>00 illouin zone s4 il>, k0001->00 k k 43408 29653434EE-010( ks00 0>0 illouin zone s4 il>, k0001->0614 k 2 =e s0000 29653434EE-010( ks00 0>0 illoui illoui il>, k0001=>002 k 2 =e s65108 29653434EE-010( ks00 k>0 illoui2 illoui il>, k00010>046illoui265 k 32508 29653434EE-010( ks00 k>0 illoui2 illoui il>, k00010>0153lloui265 k 43408 29653434EE-010( ks00 k>00 illoui2 illoui il>, k0001->00 k =e s0000 29653434EE-010( ks00 0>0 illoui2 illoui il>, k0001->00 k = 0.65108 29653434EE-010( ks00 ->0 illoui2 illoui il>, k0001->0768ll k = 0.76008 29653434EE-010( ks00 k>0 illoui0 illoui il>, k00010>0614 k 0 illoui 3408 29653434EE-010( ks00 k>0 illoui0 illoui4 il>, k00010>00 k 0 illoui0000 29653434EE-010( ks00 k 0 illoui0 illoui4 il>, k00010>00 illoui0 illoui65108 29653434EE-010( ks00 ->0 illoui0 illoui4 il>, k0001->00 k 0 illoui76008 29653434EE-010( ks00 k>0 illoui0 ill-ui il>, k00010>0614 k 0 ill-0.0092 29653434EE-010( ks00 k>0 ill-ui2 illoui il>, k00010>0768ll-uin6 =oui0000 29653434EE-010( ks00 k>0 ill-ui2 illoui il>, k00010>046ill-k = 0.65108 29653434EE-010( ks00 k 0 ill-0.2 illoui il>, k00010>0153ll-k = 0.76008 29653434EE-010( ks00 k>0 illoui2 ill-ui4 il>, k00010>015 k =-0.0092 29653434EE-010( ks00 k>0 illoui2 ill-ui4 il>, k00010>00 k =->007008 29653434EE-010( ks00 k>0 ill0>0 illoui il>, k00010>002 -k 2 =e s65108 29653434EE-010( ks00 k>0 ill0>0 illoui il>, k00010>0614 -k 2 =e s76008 29653434EE-010( ks00 k>00 illouin zon-ui4 il>, k0001->00 k 2 =-0.0092 29653434EE-010( ks00 k>0 illouin zon-ui4 il>, k00010>00 illoui0 2 =->007008 29653434EE-010( ks00 k>0 illouin zon-ui4 il>, k00010>00 k = 1.08608 29653434EE-010( ks00 k>0 illouin zonk>0 il>, k00010>00 k -0.0000 29653434EE-010( ks00 k>0 illouin zonk>0 il>, k00010>00 illoui0 k 00008 29653434EE-010( ks00 k>00 illouin zonk>0 il>, k0001->00 k 2 =0>010808 29653434EE-010( ks00 0>0 illouin zone s il>, k0001->0614 k 2 =e s 0008 29653434EE-010( ks00 0>0 illoui illoui il>, k0001->002 k 2 =e s-002 29653434EE-010( ks00 k>0 illoui2 illk>0 il>, k00010>046illoui265 k 00008 29653434EE-010( ks00 k>0 illoui2 illoui2 il>, k00010>0153lloui26 = 0.00808 29653434EE-010( ks00 k>00 illoui2 illoui2 il>, k0001->00 k =e s 0008 29653434EE-010( ks00 0>0 illoui2 illoui2 il>, k0001->00 k = 0.-002 29653434EE-010( ks00 k>0 ill-00 ill-ui2 il>, k00010>0768ll-uin6 =-ui 3408 29653434EE-010( ks00 k>0 illoui0 illoui2 il>, k00010>0614 k 0 illoui00808 29653434EE-010( ks00 k>0 illoui0 illoui2 il>, k00010>00 k 0 illoui 0008 29653434EE-010( ks00 k>00 illoui0 illoui il>, k00010>00 illoui0 illoui-002 29653434EE-010( ks00 k>0 illoui0 ill-ui2 il>, k00010>00 k 0 ill-ui 3408 29653434EE-010( ks00 k>0 illoui0 ill-ui2 il>, k00010>0614 k 0 ill-0.0000 29653434EE-010( ks00 k>0 ill0>02 illoui2 il>, k00010>0768ll-uin6 =oui 0008 29653434EE-010( ks00 k>0 ill0>02 illoui2 il>, k00010>00 -k = 0.-002 29653434EE-010( ks00 k>00 illoui2 ill-ui2 il>, k0001->00 k =-ui 3408 29653434EE-010( ks00 k>02 illoui ill-ui2 il>, k00010>0153lloui26 =-0.0000 29653434EE-010( ks00 k>0 illoui ill-ui2 il>, k00010>046illoui26 =->06522 29653434EE-010( ks00 k>0 ill0>0n zonk>0 il>, k00010>002 -k 2 =e s-002 29653434EE-010( ks00 0>0 illoui ill-ui2 il>, k0001->0614 k 2 =-ui 3408 29653434EE-010( ks00 k>00 illouin zon-ui il>, k0001->00 k 2 =-0.0000 29653434EE-010( ks00 k>0 illoui ill-ui2 il>, k00010>00 illoui0 2 =->06522 29653434EE-010( ks00 k>0 illoui ill-ui2 il>, k00010>00 k 2 =-0.76008 29653434EE-010( ks00 k>0 illoui illoui0 il>, k00010>00 k -0. 3408 29653434EE-010( ks00 k>02 illoui illoui0 il>, k00010>00 illoui0 2 =->0-002 29653434EE-010( ks00 k>00 illoui illoui0 il>, k0001->00 k 2 =-0. 0008 29653434EE-010( ks00 0>0 illoui illoui0 il>, k0001->0614 k 2 =-ui0000 29653434EE-010( ks00 k>0 ill0>0 illoui0 il>, k00010>002 -k 2 =e s00008 29653434EE-010( ks00 k>0 illoui2 illoui0 il>, k00010>046illoui26 =->0-002 29653434EE-010( ks00 k>0 illoui2 illoui0 il>, k00010>0153lloui26 =-0. 0008 29653434EE-010( ks00 k>00 illoui2 illoui0 il>, k0001->00 k =-ui0000 29653434EE-010( ks00 k>0 ill-ui2 illoui0 il>, k00010>046 -k = 0.0 it 29653434EE-010( ks00 k>0 ill0>02 illoui0 il>, k00010>0768ll-uin6 =-ui0000 29653434EE-010( ks00 k>0 illoui0 illoui0 il>, k00010>0614 k 0 ill-0. 0008 29653434EE-010( ks00 k>0 illoui0 illoui0 il>, k00010>00 k 0 ill-0.0000 29653434EE-0108 ks00 k>00 illoui0 illoui0 il>, k00010>00 illoui0 illoui0 i0 comput15o 1al grids= density cutoff= 7ui0 illff434E16x4E16x4E16( 1875 tasks 1875 per task) taskfnc 1 cutoff= 35i0 illff434E16x4E16x4E16( 745 tasks 745 per task) taskfnc 2 cutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task) taskfnc 3 cutoff= 35i0 illff434E16x4E16x4E16( 749 tasks 749 per task) taskfnc 4 cutoff= 35i0 illff434E16x4E16x4E16( 736 tasks 736 per task) taskfnc 5 cutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task) taskfnc 6 cutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task) taskfnc 7 cutoff= 35i0 illff434E16x4E16x4E16( 734 tasks 734 per task) taskfnc 8 cutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task) taskfnc 9 cutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task) taskfnc 10 cutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task) taskfnc 11 cutoff= 35i0 illff434E16x4E16x4E16( 749 tasks 749 per task) taskfnc 12 cutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task) taskfnc 13 cutoff= 35i0 illff434E16x4E16x4E16( 745 tasks 745 per task) taskfnc 14 cutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task) taskfnc 15 cutoff= 35i0 illff434E16x4E16x4E16( 736 tasks 736 per task) taskfnc 16 cutoff= 35i0 illff434E16x4E16x4E16( 736 tasks 736 per task) taskfnc 17 cutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task) taskfnc 18 cutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task) taskfnc 19 cutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task) taskfnc 20 cutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task) taskfnc 21 cutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task) taskfnc 22 cutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task) taskfnc 23 cutoff= 35i0 illff434E16x4E16x4E16( 736 tasks 736 per task) taskfnc 24 cutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task) taskfnc 25 cutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task) taskfnc 26 cutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task) taskfnc 27 cutoff= 35i0 illff434E16x4E16x4E16( 734 tasks 734 per task) taskfnc 28 cutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task) taskfnc 29 cutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task) taskfnc 30 cutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task) taskfnc 31 cutoff= 35i0 illff434E16x4E16x4E16( 734 tasks 734 per task) taskfnc 32 cutoff= 35i0 illff434E16x4E16x4E16( 733 tasks 733 per task) taskfnc 33 cutoff= 35i0 illff434E16x4E16x4E16( 745 tasks 745 per task) taskfnc 34 cutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task) taskfnc 35 cutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task) taskfnc 36 cutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task) taskfnc 37 cutoff= 35i0 illff434E16x4E16x4E16( 745 tasks 745 per task) taskfnc 38 cutoff= 35i0 illff434E16x4E16x4E16( 733 tasks 733 per task) taskfnc 39 cutoff= 35i0 illff434E16x4E16x4E16( 734 tasks 734 per task) taskfnc 40 cutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task) taskfnc 41 cutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task) taskfnc 42 cutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task) taskfnc 43 cutoff= 35i0 illff434E16x4E16x4E16( 734 tasks 734 per task) taskfnc 44 cutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task) taskfnc 45 cutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task) taskfnc 46 cutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task) taskfnc 47 cutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task) taskfnc 48 cutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task) taskfnc 49 cutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task) taskfnc 50 cutoff= 35i0 illff434E16x4E16x4E16( 736 tasks 736 per task) taskfnc 51 cutoff= 35i0 illff434E16x4E16x4E16( 749 tasks 749 per task) taskfnc 52 cutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task) taskfnc 53 cutoff= 35i0 illff434E16x4E16x4E16( 745 tasks 745 per task) taskfnc 54 cutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task) taskfnc 55 cutoff= 35i0 illff434E16x4E16x4E16( 736 tasks 736 per task) taskfnc 56 cutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task) taskfnc 57 cutoff= 35i0 illff434E16x4E16x4E16( 745 tasks 745 per task) taskfnc 58 cutoff= 35i0 illff434E16x4E16x4E16( 733 tasks 733 per task) taskfnc 59 cutoff= 35i0 illff434E16x4E16x4E16( 734 tasks 734 per task) taskfnc 60 cutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task) taskfnc 61 cutoff= 35i0 illff434E16x4E16x4E16( 745 tasks 745 per task) taskfnc 62 cutoff= 35i0 illff434E16x4E16x4E16( 733 tasks 733 per task) taskfnc 63 cutoff= 35i0 illff434E16x4E16x4E16( 725 tasks 725 per task) techni5500p ff to s= t16((0000= 5.80 ficticious mass3 400000./ wet ttolerance=.100i-06 ( o 105) 0.100i-06 (density) maximum icera5o 1s0= 10 ilocc010 ino 1 10 out 1 ) == =t o 1051c5111015o 10= wet to 0.33333333 10 in eg 100 oun lmbfgs icera5o 1 33333333 4E807ITERATION ==== = d* tolerance ok. i37taion ert icer JITEo 105111111111DeltaE1111111DeltaRho weteeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeee wet t1illo1111111=74937is,2llo11158350i-07 0.23093ieV5 2illo1111111=74941 s,2llo11134482 eV7 0.70721E-1/ w***ttolerance ok. icera5o 1 cer11111ed. 4E807ITERATION END= ddd* tolerance ok. i38taion ert wet to 0.3333333333333 summary of results 33333333333333333 = numbo of electr 1s: ==== up3 yl4.ni0 illdown3 yl4.ni0 ilore500space)= s ofselect o 10511111111111111=74941 s,2l(llo11157024is,1/o 1) s ofse.5002 2.5000ynn:1/-1355664078is,1 ( b2,b802is, /electr 1) al ct o 10511111110>00572346248is, egy6 0.23931is, /electr 1) exc-corrct o 10511111111113584314948is,1 ( -0.09608is, /electr 1) exc-corrct o 10511111111111280213851 s,2l(llo11164461is,1/o 1) K.S. kinetict o 10511110>08234568988is,1 ( b220586is,1/electr 1) K.S. V_lct o 10511111111111552940991 s,2l(llo11138824is,1/electr 1) K.S. V_nlt o 10511111111111020422235is, egy6-b225511 eV)/electr 1) K.S. V_H alt o 10511nn:1/-1914469250is,1 ( b247862is, /electr 1) K.S. V_xct o 10511111111114673274596is,1 ( -0.11683is,)/electr 1) K.S. V_sot o 10511111110>00000000000is, egy6 0.00000is, /electr 1) ViS. V Coefficient 1111112233299339is,114E+>00(01 10510eV) occ=1.0>0 V) occ=1.0>0 wet to 0.000 k>0 illoui illoui4 it op: 5 56 wet to 0.00010>00 k k 0008 2.5002 2.5000 > . 0.1350894is, egy-1.676 00264675814E+>00(01 10510eV) occ=1.0>0 329653434E-010(0/-898 to 0.0c=1.0>0 illoui illoui4 it op: 5 56 wet to 0.00010>00 illoui0 k 32508 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>0 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui4 it op: 5 56 wet to 0.0001->00 k k 43408 2.5002 2.5000 > . 0.8060111i- ) occ=2-193 00264675814E+>00(01 10510eV) occ=1.0>0 4 329653434E-010(06 12209eV) occ=1.0>0 illouin zone s4 it op: 5 56 wet to 0.0001->0614 k 2 =e s0000 2.5002 2.5000 > . 1/-5561400ieV) occ01.5130046 2.500265-.-000>03351833i- ) occ00i912003-8.02 992014E+>00(01 10510eV) occ=1.0>0 5 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui it op: 5 56 wet to 0.0001->002 k 2 =e s65108 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>0 6) occ=1.0>0 wet to 0.000 k>0 illoui2 illoui4 it op: 5 56 wet to 0.00010>046illoui265 k 32508 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>0 7 329653434E-010(0/-898 to 0.0c=1.0>0 illoui2 illoui4 it op: 5 56 wet to 0.00010>0153lloui265 k 43408 2.5002 2.5000 > . 02445089is, egyl6.6530046 2.500265-.-00-b21860285is, egy-5i0620046 2.500265-4E+>00(01 10510eV) occ=1.0>0 8 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui it op: 5 56 wet to 0.0001->00 k =e s0000 2.5002 2.5000 > . 01769939is, egy64i816 0026467581.-00-b21462482is, egy-3i9800046 2.500265-4E+>00(01 10510eV) occ=1.0>0 9 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui it op: 5 56 wet to 0.0001->00 k = 0.65108 2.5002 2.5000 > . 01919817is, egy 51224003-8.02 992011E+0,b21276396is, egy 324730046 2.500265-.-00-b23491464 eV) occ=>00500046 2.500265-4E+>00(01 10510eV) occ=1.0>010 329653434E-010(06 12209eV) occ=1.->0 illoui2 illoui it op: 5 56 wet to 0.0001->0768ll k = 0.76008 2.5002 2.5000 > . 01919207is, egy 51222003-8.02 992011E+0,b21280732is, egy6324850046 2.500265-.-00-b23535638 eV) ( 1->00620046 2.500265-4E+>00(01 10510eV) occ=1.0>01V) occ=1.0>0 wet to 0.000 k>0 illoui0 illoui4 it op: 5 56 wet to 0.00010>0614 k 0 illoui 3408 2.5002 2.5000 > . 0.8060325ieV) occ=2-193 00264675814E+>00(01 10510eV) occ=1.0>01 329653434E-010(0/-898 to 0.0c=1.0>0 illoui0 illoui4 it op: 5 56 wet to 0.00010>00 k 0 illoui0000 2.5002 2.5000 > . 01769955is, egy64i816 0026467581.-00-b21462495is, egy-3i9800046 2.500265-4E+>00(01 10510eV) occ=1.0>01 329653434E-010(06 12209eV) occ=1.0>0 illoui0 illoui4 it op: 5 56 wet to 0.00010>0 illoui0 illoui65108 2.5002 2.5000 > . 0>04029671is, egy10i965 0026467581.-003267919340 eV) occ02.155 0026467581.-00-b21346249is, egy-3i663 00264675814E+>00(01 10510eV) occ=1.0>014 329653434E-010(06 12209eV) occ=1.0>0 illoui0 illoui4 it op: 5 56 wet to 0.0001->00 k 0 illoui76008 2.5002 2.5000 > . 0.5517388ieV) occ=1.501003-8.02 992014E+>00(01 10510eV) occ=1.0>015 329653434E-010(06 12209eV) occ=1.k>0 illoui0 ill-ui4 it op: 5 56 wet to 0.00010>0614 k 0 ill-0.0092 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>016) occ=1.0>0 wet to 0.000 k>0 ill-ui2 illoui4 it op: 5 56 wet to 0.00010>0768ll-uin6 =oui0000 2.5002 2.5000 > . 1/-5561159ieV) occ01.5130046 2.500265-.-000>03351584i- ) occ00i912003-8.02 992014E+>00(01 10510eV) occ=1.0>017 329653434E-010(0/-898 to 0.0c=1.0>0 ill-ui2 illoui4 it op: 5 56 wet to 0.00010>046ill-k = 0.65108 2.5002 2.5000 > . 00500046 2.500265-4E+>00(01 10510eV) occ=1.0>018 329653434E-010(06 12209eV) occ=1.0>0 ill-ui2 illoui4 it op: 5 56 wet to 0.00010>0153ll-k = 0.76008 2.5002 2.5000 > . 0.5517472ieV) occ=1.501003-8.02 992014E+>00(01 10510eV) occ=1.0>019 329653434E-010(06 12209eV) occ=1.0>0 illoui2 ill-ui4 it op: 5 56 wet to 0.00010>015 k =-0.0092 2.5002 2.5000 > . 1/-2654106is, egyl7.222003-8.02 992011E+0,b25007494ieV) occ01.3 30046 2.500265-.-00-b25539750ieV) occ=1.507003-8.02 992014E+>00(01 10510eV) occ=1.0>020 329653434E-010(06 12209eV) occ=1.k>0 illoui2 ill-ui4 it op: 5 56 wet to 0.00010>00 k =->007008 2.5002 2.5000 > . 01919217is, egy 51222003-8.02 992011E+0,b21280738is, egy6324850046 2.500265-.-00-b23535648 eV) ( 1->00620046 2.500265-4E+>00(01 10510eV) occ=1.0>02V) occ=1.0>0 wet to 0.000 k>0 ill0>0 illoui it op: 5 56 wet to 0.00010>002 -k 2 =e s65108 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>02 329653434E-010(0/-898 to 0.0c=1.0>0 ill0>0 illoui it op: 5 56 wet to 0.00010>0614 -k 2 =e s76008 2.5002 2.5000 > . 019191799s, egy 51222003-8.02 992011E+0,b21280729is, egy6324850046 2.500265-.-00-b23535516 eV) ( 1->00620046 2.500265-4E+>00(01 10510eV) occ=1.0>02 329653434E-010(06 12209eV) occ=1.0>0 illoui ill-ui4 it op: 5 56 wet to 0.0001->00 k 2 =-0.0092 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>024 329653434E-010(06 12209eV) occ=1.oui2 illoui ill-ui4 it op: 5 56 wet to 0.00010>00 illoui0 2 =->007008 2.5002 2.5000 > . 01919206is, egyl51222003-8.02 992011E+0,b21280744is, egy 324850046 2.500265-.-00-b23535503 eV) ( 1->00620046 2.500265-4E+>00(01 10510eV) occ=1.0>025 329653434E-010(06 12209eV) occ=1.k>0 illoui ill-ui4 it op: 5 56 wet to 0.00010>00 k = 1.08608 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>026) occ=1.0>0 wet to 0.000 k>0 illoui illoui2 it op: 5 56 wet to 0.00010>00 k -0.0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>027 329653434E-010(0/-898 to 0.0c=1.0>0 illoui illoui2 it op: 5 56 wet to 0.00010>00 illoui0 k 00008 2.5002 2.5000 > . 02445074is, egyl6.6530046 2.500265-.-00-b21860280is, egy-5i0620046 2.500265-4E+>00(01 10510eV) occ=1.0>028 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui2 it op: 5 56 wet to 0.0001->00 k 2 = ui00808 2.5002 2.5000 > . 01769938is, egy64i816 0026467581.-00-b21462487is, egy-1.9800046 2.500265-4E+>00(01 10510eV) occ=1.0>029 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui2 it op: 5 56 wet to 0.0001->0614 k 2 =e s 0008 2.5002 2.5000 > . 00500046 2.500265-4E+>00(01 10510eV) occ=1.0>030 329653434E-010(06 12209eV) occ=1.->0 illoui illoui2 it op: 5 56 wet to 0.0001->002 k 2 =e s-002 2.5002 2.5000 > . 019191899s, egy 51222003-8.02 992011E+0,b21280740is, egy6324850046 2.500265-.-00-b23535406ieV) ( 1->00620046 2.500265-4E+>00(01 10510eV) occ=1.0>03V) occ=1.0>0 wet to 0.000 k>0 illoui2 illoui2 it op: 5 56 wet to 0.00010>046illoui265 k 00008 2.5002 2.5000 > . 02445083is, egyl6.6530046 2.500265-.-00-b21860283is, egy-5i0620046 2.500265-4E+>00(01 10510eV) occ=1.0>03 329653434E-010(0/-898 to 0.0c=1.0>0 illoui2 illoui2 it op: 5 56 wet to 0.00010>0153lloui26 = 0.00808 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>03 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui2 it op: 5 56 wet to 0.0001->00 k =e s 0008 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>034 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui2 it op: 5 56 wet to 0.0001->00 k = 0.-002 2.5002 2.5000 > . 0>01765418is, egy64i804003-8.02 992011E+0-b21461479is, egy-3i977003-8.02 992014E+>00(01 10510eV) occ=1.0>035 329653434E-010(06 12209eV) occ=1.k>0 ill0>0 ill-ui2 it op: 5 56 wet to 0.00010>0768ll-uin6 =-ui 3408 2.5002 2.5000 > . 1/-2654089is, egyl7.222003-8.02 992011E+0,b25007431ieV) occ01.3 30046 2.500265-.-00-b25539738ieV) occ=1.507003-8.02 992014E+>00(01 10510eV) occ=1.0>036) occ=1.0>0 wet to 0.000 k>0 illoui0 illoui2 it op: 5 56 wet to 0.00010>0614 k 0 illoui00808 2.5002 2.5000 > . 01769955is, egy64i816 0026467581.-00-b21462495is, egy-3i9800046 2.500265-4E+>00(01 10510eV) occ=1.0>037 329653434E-010(0/-898 to 0.0c=1.0>0 illoui0 illoui2 it op: 5 56 wet to 0.00010>00 k 0 illoui 0008 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>038 329653434E-010(06 12209eV) occ=1.0>0 illoui0 illoui2 it op: 5 56 wet to 0.00010>0 illoui0 illoui-002 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>039 329653434E-010(06 12209eV) occ=1.0>0 illoui0 ill-ui2 it op: 5 56 wet to 0.00010>00 k 0 ill-ui 3408 2.5002 2.5000 > . 1/-2785791is, egy67.5810046 2.500265-.-000>02443759is, egyl6.650 380499470E+>-b21858211is, egy-5i056 00264675814E+>00(01 10510eV) occ=1.0>040 329653434E-010(06 12209eV) occ=1.k>0 illoui0 ill-ui2 it op: 5 56 wet to 0.00010>0614 k 0 ill-0.0000 2.5002 2.5000 > . 0.5517403 eV) ( 1-1.501003-8.02 992014E+>00(01 10510eV) occ=1.0>04V) occ=1.0>0 wet to 0.000 k>0 ill0>02 illoui2 it op: 5 56 wet to 0.00010>0768ll-uin6 =oui 0008 2.5002 2.5000 > . 00500046 2.500265-4E+>00(01 10510eV) occ=1.0>04 329653434E-010(0/-898 to 0.0c=1.0>0 ill0>02 illoui2 it op: 5 56 wet to 0.00010>046 -k = 0.-002 2.5002 2.5000 > . 0>01765420is, egy64i804003-8.02 992011E+0-b21461493is, egy-3i977003-8.02 992014E+>00(01 10510eV) occ=1.0>04 329653434E-010(06 12209eV) occ=1.0>0 illoui2 ill-ui2 it op: 5 56 wet to 0.0001->00 k =-ui 3408 2.5002 2.5000 > . 1/-2785811is, egy67.5810046 2.500265-.-000>02443772is, egyl6.650 380499470E+>-b21858219is, egy-5i057003-8.02 992014E+>00(01 10510eV) occ=1.0>044 329653434E-010(06 12209eV) occ=1.oui2 illoui ill-ui2 it op: 5 56 wet to 0.00010>0153lloui26 =-0.0000 2.5002 2.5000 > . 0>01765413is, egyl4i804003-8.02 992011E+0-b21461472is, egy-3i977003-8.02 992014E+>00(01 10510eV) occ=1.0>045 329653434E-010(06 12209eV) occ=1.k>0 illoui ill-ui2 it op: 5 56 wet to 0.00010>046illoui26 =->06522 2.5002 2.5000 > . 01919811is, egy651224003-8.02 992011E+0,b21276399is, egy6324730046 2.500265-.-00-b23491376 eV) occ=>00500046 2.500265-4E+>00(01 10510eV) occ=1.0>046) occ=1.0>0 wet to 0.000 k>0 ill-ui illoui2 it op: 5 56 wet to 0.00010>002 -k 2 =e s-002 2.5002 2.5000 > . 01919172is, egyl51222003-8.02 992011E+0,b21280733is, egy6324850046 2.500265-.-00-b23535428 eV) ( 1->00620046 2.500265-4E+>00(01 10510eV) occ=1.0>047 329653434E-010(0/-898 to 0.0c=1.0>0 illoui ill-ui2 it op: 5 56 wet to 0.0001->0614 k 2 =-ui 3408 2.5002 2.5000 > . 1/-2654064is, egyl7.222003-8.02 992011E+0,b25007333i- ) occ01.3 30046 2.500265-.-00-b25539786ieV) occ=1.507003-8.02 992014E+>00(01 10510eV) occ=1.0>048 329653434E-010(06 12209eV) occ=1.0>0 illoui ill-ui2 it op: 5 56 wet to 0.0001->00 k 2 =-0.0000 2.5002 2.5000 > . 0.5517562ieV) occ=1.501003-8.02 992014E+>00(01 10510eV) occ=1.0>049 329653434E-010(06 12209eV) occ=1.0>0 illoui ill-ui2 it op: 5 56 wet to 0.00010>0 illoui0 2 =->06522 2.5002 2.5000 > . 01919826is, egyl51224003-8.02 992011E+0,b21276418is, egy6324730046 2.500265-.-00-b23491469 eV) occ=>00500046 2.500265-4E+>00(01 10510eV) occ=1.0>050 329653434E-010(06 12209eV) occ=1.k>0 illoui ill-ui2 it op: 5 56 wet to 0.00010>00 k 2 =-0.76008 2.5002 2.5000 > . 01741953is, egyl4i740 380499470E+>1/-5561563ieV) occ01.5130046 2.500265-.-000>03351954i- ) occ00i912003-8.02 992014E+>00(01 10510eV) occ=1.0>05V) occ=1.0>0 wet to 0.000 k>0 illoui illoui0 it op: 5 56 wet to 0.00010>00 k -0.43408 2.5002 2.5000 > . 0.8059982ieV) occ=2-193 00264675814E+>00(01 10510eV) occ=1.0>05 329653434E-010(0/-898 to 0.0c=1.0>0 illoui illoui0 it op: 5 56 wet to 0.00010>0 illoui0 2 =->0-002 2.5002 2.5000 > . 01769932is, egy64i816 0026467581.-00-b21462480is, egy-3i9800046 2.500265-4E+>00(01 10510eV) occ=1.0>05 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui0 it op: 5 56 wet to 0.0001->00 k 2 =-0. 0008 2.5002 2.5000 > . 0>04029720is, egy10i966 0026467581.-003267919280ieV) occ02.155 0026467581.-00-b21346256is, egy-3i663 00264675814E+>00(01 10510eV) occ=1.0>054 329653434E-010(06 12209eV) occ=1.0>0 illouin zone s0 it op: 5 56 wet to 0.0001->0614 k 2 =-ui0000 2.5002 2.5000 > . 0.5517601 eV) occ=1.501003-8.02 992014E+>00(01 10510eV) occ=1.0>055 329653434E-010(06 12209eV) occ=1.k>0 ill0>0 illoui0 it op: 5 56 wet to 0.00010>002 -k 2 =e s00008 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>056) occ=1.0>0 wet to 0.000 k>0 illoui2 illoui0 it op: 5 56 wet to 0.00010>046illoui26 =->0-002 2.5002 2.5000 > . 01769932is, egy64i816 0026467581.-00-b21462476is, egy-3i9800046 2.500265-4E+>00(01 10510eV) occ=1.0>057 329653434E-010(0/-898 to 0.0c=1.0>0 illoui2 illoui0 it op: 5 56 wet to 0.00010>0153lloui26 =-0. 0008 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>058 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui0 it op: 5 56 wet to 0.0001->00 k =-ui0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>059 329653434E-010(06 12209eV) occ=1.0>0 ill-ui2 illoui0 it op: 5 56 wet to 0.00010>046 -k = 0.0 it 2.5002 2.5000 > . 1/-2785824is, egyl7.5810046 2.500265-.-000>02443779is, egyl6.650 380499470E+>-b21858223is, egy-5i057003-8.02 992014E+>00(01 10510eV) occ=1.0>060 329653434E-010(06 12209eV) occ=1.k>0 ill-ui2 illoui0 it op: 5 56 wet to 0.00010>0768ll-uin6 =-ui0000 2.5002 2.5000 > . 0.5517526 eV) occ=1.501003-8.02 992014E+>00(01 10510eV) occ=1.0>06V) occ=1.0>0 wet to 0.000 k>0 illoui0 illoui0 it op: 5 56 wet to 0.00010>0614 k 0 ill-0. 0008 2.5002 2.5000 > . 0>04029688is, egy111965 0026467581.-003267919330ieV) occ02.155 0026467581.-00-b21346250is, egy-3i663 00264675814E+>00(01 10510eV) occ=1.0>06 329653434E-010(0/-898 to 0.0c=1.0>0 illoui0 illoui0 it op: 5 56 wet to 0.00010>00 k 0 ill-0.0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>06 329653434E-010806 12209eV) occ=1.0>0 illoui0 illoui0 it op: 5 56 wet to 0.00010>0 illoui0 illoui0 it 2.5002 2.5000 > . 0= ui0 iiiiiiiiiiiiiis, 0= 0to 0.0 ui0 iiiiiiiiiiiiiis, 0= == ======================== =g 1dient c5111015o 10= ======================== Trans015o 10force removed: egy6 ui0 iiigy6 ui0 iiigy6 ui0 iii)t wet to 0.3333333333333 I 10 1dients 33333333333333333 I 10Posi5o 1s: wet to 1 C to egy6 ui0 iiigy6 ui0 iiigy6 ui0 iii ) - fixed wet to 2 C to egy6 1.3 581 to 2.3 5 = 1196578 ) - fixed I 10Forces: wet to 1 C to egy6 ui0 iiigy6 ui0 iiigy6 ui0 iii ) wet to 2 C to egy6 ui0 iiigy6 ui0 iiigy6 ui0 iii ) wet to C.O.M. egy6 ui0 iiigy6 ui0 iiigy6 ui0 iii ) wet to 33333333333333333333333333333333333333333333333 wet to |F|t to 3 ui0 iiiiis, wet to |F|/ncorrc3 ui0 iiiiis, wet to max|Fatom|3 ui0 iiiiis, occ00iiiieV/Angstrom)t pseudopotent. V is not correctly0formatted: C.cpp2 = pseudopotent. V is not correctly0formatted-bad b>00(iou10510e: C.cpp2 = G o 111ed0formatted_stress_filename: ./perm5/C.cpp2== ====================== =gStress c5111015o 10= ======================t wet to 0.3333333333333 ke 33333333333333 wet tSc3 occ0=1.34138ll 0>067134 cc00iiii45 ) wet to egy6 ui0 i76cc0=1.16129gy6 ui0 i76c) wet to egy6 ui=7473gy6 ui=7472cc0=1.4229i ) wet to 333333333333333333333333333333333333333333333333333 wet to |S|t to =0>024645is,1 wet to pressure 3 -2131is,1 au wet to et to 3 -2385is,3 Mbar wet to et to 3 -2385is,5 GPa wet to et to 3 -238iis,9 atm == ====================== =gStress c5111015o 10= ======================t wet to 0.3333333333333 coulomb 33333333333333 wet tSc3 occ0=ui07808ll 0>003926gy6 ui0 i14 ) wet to egy6 ui0 i25cc0=ui06750 y6 ui0 i25c) wet to egy6 ui02776gy6 ui02776gy6=ui08287 ) wet to 333333333333333333333333333333333333333333333333333 wet to |S|t to =0>014354is, wet to pressure 3 -2762ieV) au wet to et to 3 -2224is,2 Mbar wet to et to 3 -2224is,4 GPa wet to et to 3 -2221is,8 atm == ====================== =gStress c5111015o 10= ======================t wet to 0.3333333333333 lo550033333333333333 wet tSc3 occ0 ui050 =ui02618 =ui00060c) wet to egy6=ui00105cc0 ui04324gy6=ui00104 ) wet to egy6=ui01851gy6=ui01851gy6 ui05382 ) wet to 333333333333333333333333333333333333333333333333333 wet to |S|t to =0>093243ieV) wet to pressure 3 26492ieV) au wet to et to 3 >0145is,2 Mbar wet to et to 3 >0145is,4 GPa wet to et to 3 >0143is,8 atm == ====================== =gStress c5111015o 10= ======================t wet to 0.3333333333333 nonlo550033333333333333 wet tSc3 occ0 ui04845cc0=ui02428 =ui00004 ) wet to egy6=ui00006cc0 ui04193gy6=ui00006c) wet to egy6=ui01717gy6=ui01717gy6 ui05141 ) wet to 333333333333333333333333333333333333333333333333333 wet to |S|t to =0>089040 eV) wet to pressure 3 26473ieV) au wet to et to 3 >0139is,2 Mbar wet to et to 3 >0139is,4 GPa wet to et to 3 >0137is,8 atm == ====================== =gStress c5111015o 10= ======================t wet to 0.3333333333333 xc1033333333333333 wet tSc3 occ0 ui27172llo11113595cc0=ui00006c) wet to egy6=ui00ion 0 ui23527gy6=ui00ion ) wet to egy6=ui09613gy6=ui09613gy6,b228823 ) wet to 333333333333333333333333333333333333333333333333333 wet to |S|t to =0>049922is, wet to pressure 3 26265is, au wet to et to 3 >078iis,2 Mbar wet to et to 3 >078iis,4 GPa wet to et to 3 >0770is,8 atm == ====================== =gStress c5111015o 10= ======================t wet to 0.3333333333333 xc033333333333333 wet tSc3 occ0 ui27172llo11113595cc0=ui00006c) wet to egy6=ui00ion 0 ui23527gy6=ui00ion ) wet to egy6=ui09613gy6=ui09613gy6,b228823 ) wet to 333333333333333333333333333333333333333333333333333 wet to |S|t to =0>049922is, wet to pressure 3 26265is, au wet to et to 3 >078iis,2 Mbar wet to et to 3 >078iis,4 GPa wet to et to 3 >0770is,8 atm == ====================== =gStress c5111015o 10= ======================t wet to 0.3333333333333 ewald033333333333333 wet tSc3 occ0 1i04941gy6=ui52428 ui0 i27 ) wet to egy6 ui0 i49gy6 ui909V7 0.0 i48 ) wet to egy6=ui37073gy6=ui37073gy6 1i11297 ) wet to 333333333333333333333333333333333333333333333333333 wet to |S|t to =0>019277is,) wet to pressure 3 26102is,) au wet to et to 3 >0301is,3 Mbar wet to et to 3 >0301is,5 GPa wet to et to 3 b2297is,9 atm == ====================== =gStress c5111015o 10= ======================t wet to 0.3333333333333 s ofseg 1dient 33333333333333 wet tSc3 occ0 ui00067gy6=ui00i09gy6 ui0 i17 ) wet to egy6 ui0 i29gy6 ui0 i72gy6 ui0 i29g) wet to egy6=ui00006cc0=ui00006cc0 ui00065 ) wet to 333333333333333333333333333333333333333333333333333 wet to |S|t to =0>012642i-02 wet to pressure 3 26680ieV3 au wet to et to 3 >02iiis, Mbar wet to et to 3 >02iiis,2 GPa wet to et to 3 >0197is,6 atm = wet todE/dato 3 gy6 ui0 i72 wet todE/dbto 3 gy6 ui0 i72 wet todE/dcto 3 gy6 ui0 i72 wet todE/dalpha 3 gy6 ui0 149 3 todE/dbeta 3 gy6 ui0 i28 3 todE/dgamma 3 gy6=ui00061= == ====================== =gStress c5111015o 10= ======================t wet to 0.3333333333333 InternfseStress Tensor 33333333333333 wet tSc3 occ0=ui00004 c0=ui00002 c0=ui00001g) wet to egy6=ui00002 c0=ui00006 c0=ui00001g) wet to egy6=ui00001gy6=ui00001gy6=ui00003 ) wet to 333333333333333333333333333333333333333333333333333 wet to |S|t to =0>091043ieV4 wet to pressure 3 -2457 eV4 au wet to et to 3 -2135ieV) Mbar wet to et to 3 -2135is,1 GPa wet to et to 3 -2133is,5 atm = Writing Crysofslog 1phic Informato 10File:./perm5/diamondfcc555.opt.cif we- cell not shif1ed0(nwpw:cif_shif1_cell .false.) output psi filename:./perm5/diamondfcc.movecs== == Timing ==t cput16((in seconds prologu ct1nn:1/-169332is,) wmain loopct1nn:1/-334807is,) wepilogu ct1nn:1/-340355is, ws ofselectt1nn:1/-538174is,) wcput16(/0000nn:1/-124002is, to egy6 27 eval1015o 1s,gy6 11 linesearches)t T16((0pent doing s ofselectt11110000 wFFTs nn:1/-784045ieV) b2290387ieV2 wdot products nn:1/-246188is, 0>0911808ieV2 wgeodesic nn:1/-186389is, 26690329ieV2 wffm_dgemm nn:1/-0 iiiiis, ui0 iiiiis, wfmf_dgemm nn:1/-0 iiiiis, ui0 iiiiis, wm_diagonfsize nn:1/-0 iiiiis, ui0 iiiiis, wwe- m_tredq nn:1/-0 iiiiis, ui0 iiiiis, wwe- m_getdiags nn:1/-0 iiiiis, ui0 iiiiis, wwe- m_tqliq nn:1/-0 iiiiis, ui0 iiiiis, wwe- m_eigsrt nn:1/-0 iiiiis, ui0 iiiiis, wexchange corre015o 10 nn:1/-962260ieV) b2356393ieV2 wlo5500pseudopotent. Vs nn:1/-134969 eV20326499884i- 4 wnon-lo5500pseudopotent. Vs nn:1/-100218is, 0>0371176 eV2 w al potent. Vs nn:1/-235367 eV20326871729i- 4 wexc-corrinterac5o 10 nn:1/-468447ieV) b2173499ieV2 wstructure fac5ors nn:1/-445935ieV2:1/-165161ieV3 phase fac5ors nn:1/-0 iiiiis, ui0 iiiiis, wmasking and packing nn:1/-945489 eV) b2350181ieV2 wqueu fft nn:1/-590599is, ui218740 eV) wqueu fft (seS. V) nn:1/-341339is, ui126422 eV) wqueu fft (message passing)nn:1/-221056is, 326818727ieV2 wHFX potent. V nn:1/-0 iiiiis, ui0 iiiiis, wqmmm LJ nn:1/-0 iiiiis, ui0 iiiiis, wqmmm residu V Q nn:1/-0 iiiiis, ui0 iiiiis, wet 4E807JOB COMPLET= ddddd* tolerance ok. i41gaion ert tS000 Eo 105111111Delta E111Gmax11111Grms Xrms Xmax111Wfslt16( teeeeteeeeeeeeeeeeeeee eeeeeeee eeeeeeee eeeeeeee eeeeeeee eeeeeeee eeeeeeee @ 9gy6 -11.11=74941 -9.6DeV7 ui0 i72gyui0 i336 ui0 i21c00iiii45 gy115.) wet to ok ok wet to 0.********************************************************** wet to 0.* wet to * wet to 0.* wet to NWPWeBANDtC5111015o 10 * wet to 0.* wet to * wet to 0.* w[(10 in eg 100 ou/Stiefelwmanifold implement15o 1)] * wet to 0.* wet to * wet to 0.* wwwwwwww[ NorthWest Chemistry implement15o 1 ] * wet to 0.* wwwwwwww * wet to 0.* wwwwwwwwwwwwwwwverso 1 #1.on 001/31/03 * wet to 0.* wwwwwwwwwwwwwww * wet to 0.* wA pseudopotent. V plane-task band structure prog 1m * wet to 0.* wwithE+>00(01 10510eVsampling for optimizing crysofss,g* wet to 0.* wslabs,gand polymers.11Develop egby Eric J. Bylaska * wet to 0.* w, Edoardo Apra,gand Patrick Nichols JIT * wet to 0.* wwwwwwwwwwwwwww * wet to 0.********************************************************** wet 4E807JOB ==== = ddddddd* tolerance ok. i41gaion ert wet to 0.3333333333333333rinput data 333333333333333333333333 B>00(iou10Z10eVVec5ors do not match! = pseudopotent. V is not correctly0formatted: C.cppwwwww = pseudopotent. V is not correctly0formatted---bad b>00(iou10510e: C.cppwwwww = G o 111ed0formatted_filename: ./perm5/C.cpp Error reading psi - bad unitcell te Ignored if th fo0(0wing p ff to is set te set nwpw:psi_no015tice .true. Error reading psi - bad unitcell te Ignored if th fo0(0wing p ff to is set te set nwpw:psi_no015tice .true. Error reading psi - bad unitcell te Ignored if th fo0(0wing p ff to is set te set nwpw:psi_no015tice .true. rinput psi filename:./perm5/diamondfcc.movecs=Warning - Orthogonfsiz15o 1 performed, ====,510e: 1gy65t wet to - error(before)=:1/-592312 eV5 egy/-399999is,))t wet to - error(afto )3 ui266454i-14 egy/-4 iiiiis,))tWarning - Orthogonfsiz15o 1 performed, ====,510e: 1gy14t wet to - error(before)=:1/-594515ieV5 egy/-399999is,))t wet to - error(afto )3 ui888178ie15 egy/-4 iiiiis,))tWarning - Orthogonfsiz15o 1 performed, ====,510e: 1gy18t wet to - error(before)=:1/-594517ieV5 egy/-399999is,))t wet to - error(afto )3 ui177636ie14 egy/-4 iiiiis,))tWarning - Orthogonfsiz15o 1 performed, ====,510e: 1gy19t wet to - error(before)=:1/-594477ieV5 egy/-399999is,))t wet to - error(afto )3 ui888178ie15 egy/-4 iiiiis,))tWarning - Orthogonfsiz15o 1 performed, ====,510e: 1gy21t wet to - error(before)=:1/-592311ieV5 egy/-399999is,))t wet to - error(afto )3 ui888178ie15 egy/-4 iiiiis,))tWarning - Orthogonfsiz15o 1 performed, ====,510e: 1gy25t wet to - error(before)=:1/-592313ieV5 egy/-399999is,))t wet to - error(afto )3 ui444089ie15 egy/-4 iiiiis,))tWarning - Orthogonfsiz15o 1 performed, ====,510e: 1gy3 3 to - error(before)=:1/-70(075ieV5 egy/-399999is,))t wet to - error(afto )3 ui0 iiiiis, egy/-4 iiiiis,))tWarning - Orthogonfsiz15o 1 performed, ====,510e: 1gy35t wet to - error(before)=:1/-594476 eV5 egy/-399999is,))t wet to - error(afto )3 ui177636ie14 egy/-4 iiiiis,))tWarning - Orthogonfsiz15o 1 performed, ====,510e: 1gy37 3 to - error(before)=:1/-70(074ieV5 egy/-399999is,))t wet to - error(afto )3 ui888178ie15 egy/-4 iiiiis,))tWarning - Orthogonfsiz15o 1 performed, ====,510e: 1gy40t wet to - error(before)=:1/-594515ieV5 egy/-399999is,))t wet to - error(afto )3 ui355271ie14 egy/-4 iiiiis,))tWarning - Orthogonfsiz15o 1 performed, ====,510e: 1gy47 3 to - error(before)=:1/-594472 eV5 egy/-399999is,))t wet to - error(afto )3 ui888178ie15 egy/-4 iiiiis,))tWarning - Orthogonfsiz15o 1 performed, ====,510e: 1gy48t wet to - error(before)=:1/-594515ieV5 egy/-399999is,))t wet to - error(afto )3 ui177636ie14 egy/-4 iiiiis,))tWarning - Orthogonfsiz15o 1 performed, ====,510e: 1gy54t wet to - error(before)=:1/-594516 eV5 egy/-399999is,))t wet to - error(afto )3 ui355271ie14 egy/-4 iiiiis,))tWarning - Orthogonfsiz15o 1 performed, ====,510e: 1gy57 3 to - error(before)=:1/-70(075ieV5 egy/-399999is,))t wet to - error(afto )3 ui177636ie14 egy/-4 iiiiis,))tWarning - Orthogonfsiz15o 1 performed, ====,510e: 1gy60t wet to - error(before)=:1/-594518ieV5 egy/-399999is,))t wet to - error(afto )3 ui0 iiiiis, egy/-4 iiiiis,))t = Fixed o 1 posi5o 1s: to 1 to 2= == numbo of processors used: 4t processor grid :to 1 xto 1 xto 4t p fllelwmapping : hilbo t op5o 1s: wet tbou1dary condi5o 1s 3 periodic (verso 13)t wet telectr 1 ==== = restricted wet texchange-corre015o 10= PBE96 (Whitegand Bird) p ff to iz15o 1 elementsrinvolved on th clusto : wet t1: C to cor charge: 4.n lmax=2 wet to o comment : P ff to ized0(J.Phys.Chem., vol 100, p ge 6966) Hamma1 psp wet to o pseudpotent. V type nn:1/ wet to o highest angular comp10ent nn:12 wet to o lo5500potent. V used nn:12 wet to o numbo of non-lo5500projec5o 1s: to4 wet to o cutoffc3 ui8 illoui85illoui85i s ofsecharge: ui0 i atomic comp1si5o 1: wet C nn:2== numbo of electr 1s: ==== up3 gy64.nill==== down3 gy64.nil(fourio space)= numbo of .5002 s: t==== up3 gy6gy64ll==== down3 gy6gy64l(fourio space)= supercell: wet t015tice: a1000104.n9illo2.3 2 =e s000 > wet to a200010>0 10104.723 =e s000 > wet to a3000101.3 4llo2.3 2 =e3.856 > wet treciprocal: b1000101.53 k 0 ill-0.543 > wet to b20001->0768ll 1.3 -0.543 > wet to b300010>0 illoui0 illo1.630 > wet t015tice: a=0104.723 =e b=0104.723 =e c=0104.723 wet to alpha=>059.983 beta=>059.983 gamma=>059.983 wet tvolume : 74.5t wet tewald0summato 1: cut 1dius3 gy63.nilland 8 wet to madelung=o1.79174719t b>00(01 10510e: wet tnumbo of 510eV) occs: to 63 wet t29653434Eoui016 ks00 k>0 illoui illoui il>, k00010>00 k 2 = 0. 0008 wet t29653434Eoui016 ks00 k>0 illouin zone s il>, k00010>0 illoui 2 =e s-002 wet t29653434Eoui016 ks00 k>00 illouin zone s il>, k0001->00 k 2 =e s 352 wet t29653434Eoui016 ks00 0>0 illouin zone s il>, k0001->0615 k 2 =e s0000 wet t29653434Eoui016 ks00 0>0 illoui illoui il>, k0001=>0022 k 2 =e s6522 wet t29653434Eoui016 ks00 k>0 illoui2 zone s il>, k00010>00 k = 0.-002 wet t29653434Eoui016 ks00 k>0 illoui2 zone s il>, k00010>00 k =e s 352 wet t29653434Eoui016 ks00 k>00 illoui2 zone s il>, k0001->00 k =e s0000 wet t29653434Eoui016 ks00 0>0 illoui2 zone s il>, k0001->00 k = 0.6522 wet t29653434Eoui016 ks00 ->0 illoui2 zone s il>, k0001->0768ll k = 0.7612 wet t29653434Eoui016 ks00 k>0 illoui0 zone s il>, k00010>0615 k 0 zone s 352 wet t29653434Eoui016 ks00 k>0 illoui0 illoui4 il>, k00010>00 k illoui 000 wet t29653434Eoui016 ks00 0>0 illoui0 illo s il>, k00010>0 illoui illoui6522 wet t29653434Eoui016 ks00 ->0 illoui0 illoui4 il>, k0001->00 k illoui7612 wet t29653434Eoui016 ks00 k>0 illoui0 zon- s il>, k00010>0615 k 0 zon-0.0092 wet t29653434Eoui016 ks00 k>0 ill-ui2 zone s il>, k00010>0768ll-uin6 =oui0000 wet t29653434Eoui016 ks00 k>0 ill-ui2 zone s il>, k00010>046 -k = 0.6522 wet t29653434Eoui016 ks00 k>00 ill-ui2 zone s il>, k00010>00 -k = 0.7612 wet t29653434Eoui016 ks00 k>0 illoui2 ill-ui4 il>, k00010>00 k =-0.0092 wet t29653434Eoui016 ks00 k>0 illoui2 ill-ui4 il>, k00010>00 k =->00782 wet t29653434Eoui016 ks00 k>0 ill-uin zone s il>, k00010>0022 -k 2 =e s6522 wet t29653434Eoui016 ks00 k>0 ill0>0 illoui il>, k00010>0615 -k 2 =e s7612 wet t29653434Eoui016 ks00 k>00 illouin zon-ui4 il>, k0001->00 k 2 =-0.0092 wet t29653434Eoui016 ks00 k>0 illouin zon-ui4 il>, k00010>0 illoui 2 =->00782 wet t29653434Eoui016 ks00 k>0 illouin zon-ui4 il>, k00010>00 k = 1.08008 wet t29653434Eoui016 ks00 k>0 illoui illoui2 il>, k00010>00 k = 0.0000 wet t29653434Eoui016 ks00 k>0 illouin zonoui2 il>, k00010>0 illoui 2 =e s0 it wet t29653434Eoui016 ks00 k>00 illouin zonoui2 il>, k0001->00 k 2 =e s0000 wet t29653434Eoui016 ks00 0>0 illouin zone s2 il>, k0001->0615 k 2 =e s 0008 wet t29653434Eoui016 ks00 0>0 illoui illoui2 il>, k0001->0022 k 2 =e s-002 wet t29653434Eoui016 ks00 k>0 illoui2 illoui2 il>, k00010>00 k = 0.0 it wet t29653434Eoui016 ks00 k>0 illoui2 illoui2 il>, k00010>00 k =e s0000 wet t29653434Eoui016 ks00 k>00 illoui2 zone s2 il>, k0001->00 k =e s 0008 wet t29653434Eoui016 ks00 0>0 illoui2 zone s2 il>, k0001->00 k = 0.-002 wet t29653434Eoui016 ks00 k>0 ill0>0 ill-ui2 il>, k00010>0768ll-uin6 =- s 352 wet t29653434Eoui016 ks00 k>0 illoui0 illoui2 il>, k00010>0615 k 0 zone s0000 wet t29653434Eoui016 ks00 k>0 illoui0 illoui2 il>, k00010>00 k 0 illoui 0008 wet t29653434Eoui016 ks00 k>00 illoui0 illoui2 il>, k00010>00 illoui0 illoui-002 wet t29653434Eoui016 ks00 k>0 illoui0 ill-ui2 il>, k00010>00 k 0 ill-ui 352 wet t29653434Eoui016 ks00 k>0 illoui0 ill-ui2 il>, k00010>0615 k 0 zon-0.0000 wet t29653434Eoui016 ks00 k>0 ill0>02 illoui2 il>, k00010>0768ll-uin6 =oui 0008 wet t29653434Eoui016 ks00 k>0 ill0>02 illoui2 il>, k00010>046 -k = 0.-002 wet t29653434Eoui016 ks00 k>00 illoui2 zon- s2 il>, k0001->00 k =-ui 352 wet t29653434Eoui016 ks00 k>02 illoui ill-ui2 il>, k00010>00 k =-0.0000 wet t29653434Eoui016 ks00 k>0 illoui ill-ui2 il>, k00010>00 k =->06522 wet t29653434Eoui016 ks00 k>0 ill-uin zonoui2 il>, k00010>0022 -k 2 =e s-002 wet t29653434Eoui016 ks00 0>0 illouin zon- s2 il>, k0001->0615 k 2 =-ui 352 wet t29653434Eoui016 ks00 k>00 illouin zon-ui2 il>, k0001->00 k 2 =-0.0000 wet t29653434Eoui016 ks00 k>0 illouin zon- s2 il>, k00010>0 illoui 2 =->06522 wet t29653434Eoui016 ks00 k>0 illouin zon- s2 il>, k00010>00 k 2 =-0.7612 wet t29653434Eoui016 ks00 k>0 illoui illoui0 il>, k00010>00 k 2 =-0. 352 wet t29653434Eoui016 ks00 k>02 illoui illoui0 il>, k00010>0 illoui 2 =->0-002 wet t29653434Eoui016 ks00 k>00 illouin zone s0 il>, k0001->00 k 2 =-0. 0008 wet t29653434Eoui016 ks00 0>0 illouin zone s0 il>, k0001->0615 k 2 =-ui0000 wet t29653434Eoui016 ks00 k>0 ill0>0 illoui0 il>, k00010>0022 -k 2 =e s0 it wet t29653434Eoui016 ks00 k>0 illoui2 illoui0 il>, k00010>00 k =->0-002 wet t29653434Eoui016 ks00 k>0 illoui2 zone s0 il>, k00010>00 k =-0. 0008 wet t29653434Eoui016 ks00 k>00 illoui2 zone s0 il>, k0001->00 k =-ui0000 wet t29653434Eoui016 ks00 k>0 ill-ui2 illoui0 il>, k00010>00 -k = 0.0 it wet t29653434Eoui016 ks00 k>0 ill-ui2 illoui0 il>, k00010>0768ll-uin6 =-ui0000 wet t29653434Eoui016 ks00 k>0 illoui0 illoui0 il>, k00010>0615 k 0 zon-0. 0008 wet t29653434Eoui016 ks00 k>0 illoui0 illoui0 il>, k00010>00 k 0 ill-0.0000 wet t29653434Eoui008llks00 k>00 illoui0 illoui0 il>, k00010>0 illoui illoui i> comput15o 1fseg ids: wet tdensit511111cutoff= 7ui illff434E16x4E16x4E16egy6 1875 tasksgy6 1875 per task)t wet ttaskfnc 11cutoff= 35i illff434E16x4E16x4E16egy6 745 tasksgy6 745 per task)t wet ttaskfnc 21cutoff= 35i illff434E16x4E16x4E16egy6 750 tasksgy6 750 per task)t wet ttaskfnc 31cutoff= 35i illff434E16x4E16x4E16egy6 749 tasksgy6 749 per task)t wet ttaskfnc 41cutoff= 35i illff434E16x4E16x4E16egy6 736 tasksgy6 736 per task)t wet ttaskfnc 51cutoff= 35i illff434E16x4E16x4E16egy6 729 tasksgy6 729 per task)t wet ttaskfnc 61cutoff= 35i illff434E16x4E16x4E16egy6 750 tasksgy6 750 per task)t wet ttaskfnc 71cutoff= 35i illff434E16x4E16x4E16egy6 734 tasksgy6 734 per task)t wet ttaskfnc 81cutoff= 35i illff434E16x4E16x4E16egy6 750 tasksgy6 750 per task)t wet ttaskfnc 91cutoff= 35i illff434E16x4E16x4E16egy6 737 tasksgy6 737 per task)t wet ttaskfnc 101cutoff= 35i illff434E16x4E16x4E16egy6 737 tasksgy6 737 per task)t wet ttaskfnc 111cutoff= 35i illff434E16x4E16x4E16egy6 749 tasksgy6 749 per task)t wet ttaskfnc 121cutoff= 35i illff434E16x4E16x4E16egy6 750 tasksgy6 750 per task)t wet ttaskfnc 131cutoff= 35i illff434E16x4E16x4E16egy6 745 tasksgy6 745 per task)t wet ttaskfnc 141cutoff= 35i illff434E16x4E16x4E16egy6 729 tasksgy6 729 per task)t wet ttaskfnc 151cutoff= 35i illff434E16x4E16x4E16egy6 736 tasksgy6 736 per task)t wet ttaskfnc 161cutoff= 35i illff434E16x4E16x4E16egy6 736 tasksgy6 736 per task)t wet ttaskfnc 171cutoff= 35i illff434E16x4E16x4E16egy6 737 tasksgy6 737 per task)t wet ttaskfnc 181cutoff= 35i illff434E16x4E16x4E16egy6 729 tasksgy6 729 per task)t wet ttaskfnc 191cutoff= 35i illff434E16x4E16x4E16egy6 729 tasksgy6 729 per task)t wet ttaskfnc 201cutoff= 35i illff434E16x4E16x4E16egy6 737 tasksgy6 737 per task)t wet ttaskfnc 211cutoff= 35i illff434E16x4E16x4E16egy6 729 tasksgy6 729 per task)t wet ttaskfnc 221cutoff= 35i illff434E16x4E16x4E16egy6 737 tasksgy6 737 per task)t wet ttaskfnc 231cutoff= 35i illff434E16x4E16x4E16egy6 736 tasksgy6 736 per task)t wet ttaskfnc 241cutoff= 35i illff434E16x4E16x4E16egy6 737 tasksgy6 737 per task)t wet ttaskfnc 251cutoff= 35i illff434E16x4E16x4E16egy6 729 tasksgy6 729 per task)t wet ttaskfnc 261cutoff= 35i illff434E16x4E16x4E16egy6 750 tasksgy6 750 per task)t wet ttaskfnc 271cutoff= 35i illff434E16x4E16x4E16egy6 734 tasksgy6 734 per task)t wet ttaskfnc 281cutoff= 35i illff434E16x4E16x4E16egy6 750 tasksgy6 750 per task)t wet ttaskfnc 291cutoff= 35i illff434E16x4E16x4E16egy6 737 tasksgy6 737 per task)t wet ttaskfnc 301cutoff= 35i illff434E16x4E16x4E16egy6 737 tasksgy6 737 per task)t wet ttaskfnc 311cutoff= 35i illff434E16x4E16x4E16egy6 734 tasksgy6 734 per task)t wet ttaskfnc 321cutoff= 35i illff434E16x4E16x4E16egy6 733 tasksgy6 733 per task)t wet ttaskfnc 331cutoff= 35i illff434E16x4E16x4E16egy6 725 tasksgy6 725 per task)t wet ttaskfnc 341cutoff= 35i illff434E16x4E16x4E16egy6 750 tasksgy6 750 per task)t wet ttaskfnc 351cutoff= 35i illff434E16x4E16x4E16egy6 729 tasksgy6 729 per task)t wet ttaskfnc 361cutoff= 35i illff434E16x4E16x4E16egy6 750 tasksgy6 750 per task)t wet ttaskfnc 371cutoff= 35i illff434E16x4E16x4E16egy6 725 tasksgy6 725 per task)t wet ttaskfnc 381cutoff= 35i illff434E16x4E16x4E16egy6 733 tasksgy6 733 per task)t wet ttaskfnc 391cutoff= 35i illff434E16x4E16x4E16egy6 734 tasksgy6 734 per task)t wet ttaskfnc 401cutoff= 35i illff434E16x4E16x4E16egy6 729 tasksgy6 729 per task)t wet ttaskfnc 411cutoff= 35i illff434E16x4E16x4E16egy6 737 tasksgy6 737 per task)t wet ttaskfnc 421cutoff= 35i illff434E16x4E16x4E16egy6 750 tasksgy6 750 per task)t wet ttaskfnc 431cutoff= 35i illff434E16x4E16x4E16egy6 734 tasksgy6 734 per task)t wet ttaskfnc 441cutoff= 35i illff434E16x4E16x4E16egy6 750 tasksgy6 750 per task)t wet ttaskfnc 451cutoff= 35i illff434E16x4E16x4E16egy6 737 tasksgy6 737 per task)t wet ttaskfnc 461cutoff= 35i illff434E16x4E16x4E16egy6 737 tasksgy6 737 per task)t wet ttaskfnc 471cutoff= 35i illff434E16x4E16x4E16egy6 729 tasksgy6 729 per task)t wet ttaskfnc 481cutoff= 35i illff434E16x4E16x4E16egy6 729 tasksgy6 729 per task)t wet ttaskfnc 491cutoff= 35i illff434E16x4E16x4E16egy6 737 tasksgy6 737 per task)t wet ttaskfnc 501cutoff= 35i illff434E16x4E16x4E16egy6 736 tasksgy6 736 per task)t wet ttaskfnc 511cutoff= 35i illff434E16x4E16x4E16egy6 749 tasksgy6 749 per task)t wet ttaskfnc 521cutoff= 35i illff434E16x4E16x4E16egy6 750 tasksgy6 750 per task)t wet ttaskfnc 531cutoff= 35i illff434E16x4E16x4E16egy6 745 tasksgy6 745 per task)t wet ttaskfnc 541cutoff= 35i illff434E16x4E16x4E16egy6 729 tasksgy6 729 per task)t wet ttaskfnc 551cutoff= 35i illff434E16x4E16x4E16egy6 736 tasksgy6 736 per task)t wet ttaskfnc 561cutoff= 35i illff434E16x4E16x4E16egy6 750 tasksgy6 750 per task)t wet ttaskfnc 571cutoff= 35i illff434E16x4E16x4E16egy6 725 tasksgy6 725 per task)t wet ttaskfnc 581cutoff= 35i illff434E16x4E16x4E16egy6 733 tasksgy6 733 per task)t wet ttaskfnc 591cutoff= 35i illff434E16x4E16x4E16egy6 734 tasksgy6 734 per task)t wet ttaskfnc 601cutoff= 35i illff434E16x4E16x4E16egy6 729 tasksgy6 729 per task)t wet ttaskfnc 611cutoff= 35i illff434E16x4E16x4E16egy6 745 tasksgy6 745 per task)t wet ttaskfnc 621cutoff= 35i illff434E16x4E16x4E16egy6 733 tasksgy6 733 per task)t wet ttaskfnc 631cutoff= 35i illff434E16x4E16x4E16egy6 725 tasksgy6 725 per task)t techni5500p ff to s: wet tt16((0000= wet t5.80wet tficticiouswmass3 g4 iiii./ wet ttolerance=-100E-06 ( o 105) 0-100E-06 (densit5)t wet tmaximum itera5o 1s = wet1 il(wet1 ino 1et1 out 1e) == =t o 1051c5111015o 10= wet to 0.33333333 10 in eg 100 oun lmbfgs itera5o 1 33333333 4E807ITERATION ==== = d* tolerance ok. i43gaion ert wetiter JITEo 105111111 11DeltaE1111 11DeltaRho weteeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeee wet ton 0-111111=65478is,2 -k 2025ieV7 0.24544ieV5 wet t2n 0-111111=65481is,2 -k 32784i- 7 0.74962ie1/ w***ttolerance ok. wetitera5o 1 ter11111ed. 4E807ITERATION END= ddd* tolerance ok. i44gaion ert wet to 0.3333333333333 0summary of results 33333333333333333 = numbo of electr 1s: ==== up3 gy64.ni illdown3 gy64.ni il(re500space)= s ofselect o 10511111111111111=65481is,2 egy6=ui57023is,1/o 1) s ofse.5002 2.5000ynn:1/-1367129731is,1 egy6 ui34178is,0/electr 1) al ct o 10511111110>00555672202is, egy6 0.23889is, /electr 1) exc-corrct o 10511111111113586970286is,1 egy6-0.09674is, /electr 1) exc-corrct o 10511111111111290604232is,2 egy6=ui64530is,1/o 1) K.S. kinetict o 10511110>08244839307is,) egy6 0.20612is,)/electr 1) K.S. V_lct o 10511111111111549397297is,2 egy6=ui38735is,1/electr 1) K.S. V_nlt o 10511111111111032440746is, egy6-0. 5811ieV1/electr 1) K.S. V_H alt o 10511nn:1/-1911134440is,) egy6 0.47778is,0/electr 1) K.S. V_xct o 10511111111114676795283is,1 egy6-0.11692is,)/electr 1) K.S. V_sot o 10511111110>00000000000is, egy6 0.00000is, /electr 1) ViS. V Coefficient 11111112227196577is,) 4E+>00(01 10510eV) occ=1.0>0 V) occ=1.0>0 wet to 0.000 k>0 illoui illoui4 it op: 5 56 wet to 0.00010>00 k 2 = 0. 0008 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>0 329653434E-010(0/-898 to 0.0c=1.0>0 illoui illoui4 it op: 5 56 wet to 0.00010>0 illoui 2 =e s-002 2.5002 2.5000 > . 0>03294316is, egy68.964003-8.02 992011E+0,b21781160is, egyl4.84: 402413137E+0->01454338is, egy-30057003-8.02 992014E+>00(01 10510eV) occ=1.0>0 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui4 it op: 5 56 wet to 0.0001->00 k 2 =e s 352 2.5002 2.5000 > . 0>00 64840is, egyl4.258 0026467581.-00-b27955421 eV) occ=2-165 00264675814E+>00(01 10510eV) occ=1.0>0 4 329653434E-010(06 12209eV) occ=1.0>0 illouin zone s4 it op: 5 56 wet to 0.0001->0615 k 2 =e s0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>0 5 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui it op: 5 56 wet to 0.0001->0022 k 2 =e s6522 2.5002 2.5000 > . 02673242is, egy67.274003-8.02 992011E+0,b25105025ieV) occ01.380 00264675811E+> 0.5434127 eV) occ=1.479003-8.02 992014E+>00(01 10510eV) occ=1.0>0 6) occ=1.0>0 wet to 0.000 k>0 illoui2 illoui4 it op: 5 56 wet to 0.00010>00 k = 0.-002 2.5002 2.5000 > . 0>03294326is, egy68.964003-8.02 992011E+0,b21781161is, egyl4.84: 402413137E+0->01454335is, egy-30057003-8.02 992014E+>00(01 10510eV) occ=1.0>0 7 329653434E-010(0/-898 to 0.0c=1.0>0 illoui2 illoui4 it op: 5 56 wet to 0.00010>00 k =e s 352 2.5002 2.5000 > . -b21851498is, egy-5i 38003-8.02 992014E+>00(01 10510eV) occ=1.0>0 8 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui it op: 5 56 wet to 0.0001->00 k =e s0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>0 9 329653434E-010(06 12209eV) occ=1.0>0 illoui2 zone s it op: 5 56 wet to 0.0001->00 k = 0.6522 2.5002 2.5000 > . 0>00931800is, egy65.25: 402413137E+01/-1293709is, egyl3 200046 2.500265-.-00-0.,b8(561 eV) occ=>0022003-8.02 992014E+>00(01 10510eV) occ=1.0>010 329653434E-010(06 12209eV) occ=1.->0 illoui2 zone s it op: 5 56 wet to 0.0001->0768ll k = 0.7612 2.5002 2.5000 > . 0>00931589is, egy65.256 0026467581.-00 0.1294979is, egyl3 24003-8.02 992011E+0-0.,b99691 eV) occ=>0025 00264675814E+>00(01 10510eV) occ=1.0>01V) occ=1.0>0 wet to 0.000 k>0 illoui0 illoui4 it op: 5 56 wet to 0.00010>0615 k 0 zone s 352 2.5002 2.5000 > . 0>00 64856is, egyl4.258 0026467581.-00-b27955331 eV) occ=2-165 00264675814E+>00(01 10510eV) occ=1.0>01 329653434E-010(0/-898 to 0.0c=1.0>0 illoui0 illoui4 it op: 5 56 wet to 0.00010>00 k illoui 000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>01 329653434E-010(06 12209eV) occ=1.0>0 illoui0 illoui4 it op: 5 56 wet to 0.00010>0 illoui0 illoui6522 2.5002 2.5000 > . 1/-4049630is, egy11.020 380499470E+>1/-8028787ieV) occ02.185 0026467581.-00-b21337499is, egy-30640003-8.02 992014E+>00(01 10510eV) occ=1.0>014 329653434E-010(06 12209eV) occ=1.0>0 illoui0 illoui4 it op: 5 56 wet to 0.0001->00 k illoui7612 2.5002 2.5000 > . 05103954i-V) occ01.380 00264675811E+> 0.5410510 eV) occ=1.472003-8.02 992014E+>00(01 10510eV) occ=1.0>015 329653434E-010(06 12209eV) occ=1.k>0 illoui0 ill-ui4 it op: 5 56 wet to 0.00010>0615 k 0 zon-0.0092 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>016) occ=1.0>0 wet to 0.000 k>0 ill-ui2 illoui4 it op: 5 56 wet to 0.00010>0768ll-uin6 =oui0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>017 329653434E-010(0/-898 to 0.0c=1.0>0 ill-ui2 illoui4 it op: 5 56 wet to 0.00010>046 -k = 0.6522 2.5002 2.5000 > . 0>00931789is, egy65.25: 402413137E+01/-1293701is, egyl3 200046 2.500265-.-00-0.,b8(442 eV) occ=>0022003-8.02 992014E+>00(01 10510eV) occ=1.0>018 329653434E-010(06 12209eV) occ=1.0>0 ill-ui2 illoui4 it op: 5 56 wet to 0.00010>00 -k = 0.7612 2.5002 2.5000 > . 05103898i-V) occ01.380 00264675811E+> 0.5410465 eV) occ=1.472003-8.02 992014E+>00(01 10510eV) occ=1.0>019 329653434E-010(06 12209eV) occ=1.0>0 illoui2 ill-ui4 it op: 5 56 wet to 0.00010>00 k =-0.0092 2.5002 2.5000 > . 0>05107431 eV) occ01.3900046 2.500265-.-00-0.5417185 eV) occ=1.474003-8.02 992014E+>00(01 10510eV) occ=1.0>020 329653434E-010(06 12209eV) occ=1.k>0 illoui2 ill-ui4 it op: 5 56 wet to 0.00010>00 k =->00782 2.5002 2.5000 > . 0>00931583is, egy65.256 0026467581.-00 0.1294975is, egyl3 24003-8.02 992011E+0-0.,b99685 eV) occ=>0025 00264675814E+>00(01 10510eV) occ=1.0>02V) occ=1.0>0 wet to 0.000 k>0 ill0>0 illoui it op: 5 56 wet to 0.00010>0022 -k 2 =e s6522 2.5002 2.5000 > . 02673256is, egy67.274003-8.02 992011E+0,b25105058i-V) occ01.380 00264675811E+> 0.5434128 eV) occ=1.479003-8.02 992014E+>00(01 10510eV) occ=1.0>02 329653434E-010(0/-898 to 0.0c=1.0>0 ill0>0 illoui it op: 5 56 wet to 0.00010>0615 -k 2 =e s7612 2.5002 2.5000 > . 0>00931601is, egyl5.256 0026467581.-00 0.1294978is, egyl3 24003-8.02 992011E+0-0.,b99724 eV) occ=>0025 00264675814E+>00(01 10510eV) occ=1.0>02 329653434E-010(06 12209eV) occ=1.0>0 illoui ill-ui4 it op: 5 56 wet to 0.0001->00 k 2 =-0.0092 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>024 329653434E-010(06 12209eV) occ=1.oui2 zone s ill-ui4 it op: 5 56 wet to 0.00010>0 illoui 2 =->00782 2.5002 2.5000 > . 0>00931588is, egyl5.256 0026467581.-00 0.1294973is, egyl3 24003-8.02 992011E+0-0.,b99746 eV) occ=>0025 00264675814E+>00(01 10510eV) occ=1.0>025 329653434E-010(06 12209eV) occ=1.k>0 illoui ill-ui4 it op: 5 56 wet to 0.00010>00 k = 1.08008 2.5002 2.5000 > . 02673232is, egy67.274003-8.02 992011E+0,b25104991i-V) occ01.380 00264675811E+> 0.5434111 eV) occ=1.479003-8.02 992014E+>00(01 10510eV) occ=1.0>026) occ=1.0>0 wet to 0.000 k>0 illoui illoui2 it op: 5 56 wet to 0.00010>00 k = 0.0000 2.5002 2.5000 > . 0>03294306is, egy68.964003-8.02 992011E+0,b21781163is, egyl4.84: 402413137E+0->01454342is, egy-30057003-8.02 992014E+>00(01 10510eV) occ=1.0>027 329653434E-010(0/-898 to 0.0c=1.0>0 illoui illoui2 it op: 5 56 wet to 0.00010>0 illoui 2 = ui i> .5002 2.5000 > . 00(01 10510eV) occ=1.0>028 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui2 it op: 5 56 wet to 0.0001->00 k 2 =e s0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>029 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui2 it op: 5 56 wet to 0.0001->0615 k 2 =e s 0008 2.5002 2.5000 > . 0>00931788is, egyl5.25: 402413137E+01/-1293694is, egyl3 200046 2.500265-.-00-0.,b8(486 eV) occ=>0022003-8.02 992014E+>00(01 10510eV) occ=1.0>030 329653434E-010(06 12209eV) occ=1.->0 illoui illoui2 it op: 5 56 wet to 0.0001->0022 k 2 =e s-002 2.5002 2.5000 > . 0>00931597is, egy65.256 0026467581.-00 0.1294975is, egyl3 24003-8.02 992011E+0-0.,b99800 eV) occ=>0025 00264675814E+>00(01 10510eV) occ=1.0>03V) occ=1.0>0 wet to 0.000 k>0 illoui2 illoui2 it op: 5 56 wet to 0.00010>00 k = 0.0 it .5002 2.5000 > . -b21851500is, egy-5i 38003-8.02 992014E+>00(01 10510eV) occ=1.0>03 329653434E-010(0/-898 to 0.0c=1.0>0 illoui2 illoui2 it op: 5 56 wet to 0.00010>00 k =e s0000 .5002 2.5000 > . 1/-45b8(45is, egy122350 380499470E+>1/-3227188is, egyl8.782 380499470E+>-b22527632is, egy-6.878003-8.02 992014E+>00(01 10510eV) occ=1.0>03 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui2 it op: 5 56 wet to 0.0001->00 k =e s 0008 2.5002 2.5000 > . 1/-3827781is, egy1ui416 0026467581.-00 0.3826323is, egy1ui412 380499470E+>-b22380979is, egy-6.504003-8.02 992014E+>00(01 10510eV) occ=1.0>034 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui2 it op: 5 56 wet to 0.0001->00 k = 0.-002 2.5002 2.5000 > . 1/-1781415is, egy64.848 0026467581.-00-b2145b374is, egy-30055 00264675814E+>00(01 10510eV) occ=1.0>035 329653434E-010(06 12209eV) occ=1.k>0 ill0>0 ill-ui2 it op: 5 56 wet to 0.00010>0768ll-uin6 =- s 352 2.5002 2.5000 > . 0>05107466 eV) occ01.3900046 2.500265-.-00-0.5417195 eV) occ=1.474003-8.02 992014E+>00(01 10510eV) occ=1.0>036) occ=1.0>0 wet to 0.000 k>0 illoui0 illoui2 it op: 5 56 wet to 0.00010>0615 k 0 zone s0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>037 329653434E-010(0/-898 to 0.0c=1.0>0 illoui0 illoui2 it op: 5 56 wet to 0.00010>00 k 0 illoui 0008 2.5002 2.5000 > . 1/-3827769is, egy1ui416 0026467581.-00 0.3826320is, egy1ui412 380499470E+>-b22380977is, egy-6.504003-8.02 992014E+>00(01 10510eV) occ=1.0>038 329653434E-010(06 12209eV) occ=1.0>0 illoui0 illoui2 it op: 5 56 wet to 0.00010>0 illoui0 illoui-002 2.5002 2.5000 > . -b22527325is, egy-6.877003-8.02 992014E+>00(01 10510eV) occ=1.0>039 329653434E-010(06 12209eV) occ=1.0>0 illoui0 ill-ui2 it op: 5 56 wet to 0.00010>00 k 0 ill-ui 352 .5002 2.5000 > . 0>02460899is, egy66.696 0026467581.-00-b21850880is, egy-5i 37003-8.02 992014E+>00(01 10510eV) occ=1.0>040 329653434E-010(06 12209eV) occ=1.k>0 illoui0 ill-ui2 it op: 5 56 wet to 0.00010>0615 k 0 zon-0.0000 2.5002 2.5000 > . 05103955ieV) occ01.380 00264675811E+> 0.5410504 eV) occ=1.472003-8.02 992014E+>00(01 10510eV) occ=1.0>04V) occ=1.0>0 wet to 0.000 k>0 ill0>02 illoui2 it op: 5 56 wet to 0.00010>0768ll-uin6 =oui 0008 2.5002 2.5000 > . 0>00931783is, egy65.25: 402413137E+01/-1293697is, egyl3 200046 2.500265-.-00-0.,b8(425 eV) occ=>0022003-8.02 992014E+>00(01 10510eV) occ=1.0>04 329653434E-010(0/-898 to 0.0c=1.0>0 ill0>02 illoui2 it op: 5 56 wet to 0.00010>00 -k = 0.-002 2.5002 2.5000 > . 1/-1781417is, egy64.848 0026467581.-00-b2145b367is, egy-30055 00264675814E+>00(01 10510eV) occ=1.0>04 329653434E-010(06 12209eV) occ=1.0>0 illoui2 ill-ui2 it op: 5 56 wet to 0.0001->00 k =-ui 352 .5002 2.5000 > . 0>02460893is, egy66.696 0026467581.-00-b21850876is, egy-5i 37003-8.02 992014E+>00(01 10510eV) occ=1.0>044 329653434E-010(06 12209eV) occ=1.oui2 zone s ill-ui2 it op: 5 56 wet to 0.00010>00 k =-0.0000 2.5002 2.5000 > . 1/-1781418is, egy64.848 0026467581.-00-b2145b378is, egy-30055 00264675814E+>00(01 10510eV) occ=1.0>045 329653434E-010(06 12209eV) occ=1.k>0 illoui ill-ui2 it op: 5 56 wet to 0.00010>00 k =->06522 2.5002 2.5000 > . 0>00931803is, egy65.25: 402413137E+01/-1293707is, egyl3 200046 2.500265-.-00-0.,b8(608 eV) occ=>0022003-8.02 992014E+>00(01 10510eV) occ=1.0>046) occ=1.0>0 wet to 0.000 k>0 ill-ui illoui2 it op: 5 56 wet to 0.00010>0022 -k 2 =e s-002 2.5002 2.5000 > . 0>00931605is, egy65.256 0026467581.-00 0.1294976is, egyl3 24003-8.02 992011E+0-0.,b99772 eV) occ=>0025 00264675814E+>00(01 10510eV) occ=1.0>047 329653434E-010(0/-898 to 0.0c=1.0>0 illoui ill-ui2 it op: 5 56 wet to 0.0001->0615 k 2 =-ui 352 2.5002 2.5000 > . 0>05107505 eV) occ01.3900046 2.500265-.-00-0.5417141 eV) occ=1.474003-8.02 992014E+>00(01 10510eV) occ=1.0>048 329653434E-010(06 12209eV) occ=1.0>0 illoui ill-ui2 it op: 5 56 wet to 0.0001->00 k 2 =-0.0000 2.5002 2.5000 > . 05103905ieV) occ01.380 00264675811E+> 0.5410403 eV) occ=1.472003-8.02 992014E+>00(01 10510eV) occ=1.0>049 329653434E-010(06 12209eV) occ=1.0>0 illoui ill-ui2 it op: 5 56 wet to 0.00010>0 illoui 2 =->06522 2.5002 2.5000 > . 0>00931797is, egy65.25: 402413137E+01/-1293697is, egyl3 200046 2.500265-.-00-0.,b8(550 eV) occ=>0022003-8.02 992014E+>00(01 10510eV) occ=1.0>050 329653434E-010(06 12209eV) occ=1.k>0 illoui ill-ui2 it op: 5 56 wet to 0.00010>00 k 2 =-0.7612 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>05V) occ=1.0>0 wet to 0.000 k>0 illoui illoui0 it op: 5 56 wet to 0.00010>00 k 2 =-0. 352 2.5002 2.5000 > . 0>00 64828is, egy64.258 0026467581.-00-b27955491 eV) occ=2-165 00264675814E+>00(01 10510eV) occ=1.0>05 329653434E-010(0/-898 to 0.0c=1.0>0 illoui illoui0 it op: 5 56 wet to 0.00010>0 illoui 2 =->0-002 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>05 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui0 it op: 5 56 wet to 0.0001->00 k 2 =-0. 0008 2.5002 2.5000 > . 1/-4049606is, egy11.020 380499470E+>1/-8028830ieV) occ02.185 0026467581.-00-b21337494is, egy-3i640003-8.02 992014E+>00(01 10510eV) occ=1.0>054 329653434E-010(06 12209eV) occ=1.0>0 illouin zone s0 it op: 5 56 wet to 0.0001->0615 k 2 =-ui0000 2.5002 2.5000 > . 05103869ieV) occ01.380 00264675811E+> 0.5410383ieV) occ=1.472003-8.02 992014E+>00(01 10510eV) occ=1.0>055 329653434E-010(06 12209eV) occ=1.k>0 ill0>0 illoui0 it op: 5 56 wet to 0.00010>0022 -k 2 =e s0 it 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>056) occ=1.0>0 wet to 0.000 k>0 illoui2 illoui0 it op: 5 56 wet to 0.00010>00 k =->0-002 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>057 329653434E-010(0/-898 to 0.0c=1.0>0 illoui2 illoui0 it op: 5 56 wet to 0.00010>00 k =-0. 0008 2.5002 2.5000 > . 1/-3827788is, egy1ui416 0026467581.-00 0.3826329is, egy1ui412 380499470E+>-b22380981is, egy-6.504003-8.02 992014E+>00(01 10510eV) occ=1.0>058 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui0 it op: 5 56 wet to 0.0001->00 k =-ui0000 2.5002 2.5000 > . -b22527323is, egy-6.877003-8.02 992014E+>00(01 10510eV) occ=1.0>059 329653434E-010(06 12209eV) occ=1.0>0 ill-ui2 illoui0 it op: 5 56 wet to 0.00010>00 -k = 0.0 it 2.5002 2.5000 > . 0>02460889is, egy66.696 0026467581.-00-b21850874is, egy-5i 37003-8.02 992014E+>00(01 10510eV) occ=1.0>060 329653434E-010(06 12209eV) occ=1.k>0 ill-ui2 illoui0 it op: 5 56 wet to 0.00010>0768ll-uin6 =-ui0000 2.5002 2.5000 > . 05103863ieV) occ01.380 00264675811E+> 0.5410438ieV) occ=1.472003-8.02 992014E+>00(01 10510eV) occ=1.0>06V) occ=1.0>0 wet to 0.000 k>0 illoui0 illoui0 it op: 5 56 wet to 0.00010>0615 k 0 zon-0. 0008 2.5002 2.5000 > . 1/-4049621is, egy11.020 380499470E+>1/-8028792ieV) occ02.185 0026467581.-00-b21337499is, egy-30640003-8.02 992014E+>00(01 10510eV) occ=1.0>06 329653434E-010(0/-898 to 0.0c=1.0>0 illoui0 illoui0 it op: 5 56 wet to 0.00010>00 k 0 zon-0.0000 2.5002 2.5000 > . -b22527324is, egy-6.877003-8.02 992014E+>00(01 10510eV) occ=1.0>06 329653434E-010806 12209eV) occ=1.0>0 illoui0 illoui0 it op: 5 56 wet to 0.00010>0 illoui0 illoui0 it 2.5002 2.5000 > . = weui0 iiiiiiiiiiiiiis, 0= to 0.0 weui0 iiiiiiiiiiiiiis, 0= = = Writing Crysofslographic Inform11o 1 File:./perm5/diamondfcc555.opt.cif-.-0- cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm5/diamondfcc.movecs== == Timing 33 cput16((== seconds-.-prologu ct1nn:1/-187925is,1 tma== loopct1nn:1/-115189is,1 tepilogu ct1nn:1/-346832is, s ofselectt1nn:1/-337797is,1 tcput16(/0000nn:1/-443035ieV) ( 26 eval1015o 1s, 11 linesearches) ==T16((0pent doing s ofselectt11110000 tFFTs nn:1/-712825 eV) ,b2285702 eV dot products nn:1/-191340is, 1/-7,5921 eV geodesic nn:1/-182706is, 1/-702716 eV ffm_dgemm nn:1/-iiiiiiis, :1/-iiiiiiis, fmf_dgemm nn:1/-iiiiiiis, :1/-iiiiiiis, m_diag 1fsize nn:1/-iiiiiiis, :1/-iiiiiiis, -0- m_tredq nn:1/-iiiiiiis, :1/-iiiiiiis, -0- m_getdiags nn:1/-iiiiiiis, :1/-iiiiiiis, -0- m_tqliq nn:1/-iiiiiiis, :1/-iiiiiiis, -0- m_965srt nn:1/-iiiiiiis, :1/-iiiiiiis, exchange corre015o 10 nn:1/-809007 eV) ,b2345772 eV lo5500pseudopotentials nn:1/-123024 eV3:1/-473169ieV5 wnon-lo5500pseudopotentials nn:1/-695932ieV) ,b2267666 eV al potentials nn:1/-226855ieV2:1/-872520ieV4 exc-corrocceracto 10 nn:1/-280523ieV2:1/-107894ieV3 1100ructure factors nn:1/-401163ieV2:1/-154294ieV3 11phase factors nn:1/-iiiiiiis, :1/-iiiiiiis, masking and packing nn:1/-737443 eV) ,b2283632 eV queu fft nn:1/-569705is, :1/-219117 eV) queu fft (seS. V) nn:1/-329352is, 1/-126674ieV) queu fft (message passing)nn:1/-213287is, 1/-820336 eV HFX potential nn:1/-iiiiiiis, :1/-iiiiiiis, qmmm LJ nn:1/-iiiiiiis, :1/-iiiiiiis, qmmm residual Q nn:1/-iiiiiiis, :1/-iiiiiiis, -.-0034E807JOB COMPLET= ddddd* tolerance ok. i44gaion ert Line search: -.-0030000= 4675 grad==1.3DeV5 hess= 461DeV4t o 1053 gy6-11.11=655 mode=bracket = new30000= /-i6 predicted o 1053 gy6-11.11=75814EEEEEEEEEEeeeeeeee wet tttttS000>010 3EEEEEEeeeeeeee wet to 0................Geometry "geometry" -> "geometry" wet to 0................eeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeee Output coord1111es(== ang00roms (s550e byc01.889725989 s convert s a.u.) wNo Tag C age X..............Y..............Z .eeee.eeeeeeeeeeeeeeee eeeeeeeeee eeeeeeeeeeeeee eeeeeeeeeeeeee eeeeeeeeeeeeee wet1 Cto 0................6-iiii.....ui0 iiiiii.....ui0 iiiiii.....ui0 iiiiii wet2 Cto 0................6-iiii.....ui7226826i.....122517 009.....ui51101459 wet tLattice P ff to s wet teeeeeeeeeeeeeeeeee wet tlattice vectors == ang00roms (s550e byc01.889725989 s convert s a.u.) wwwwwa1000102-167...12252 =e s0 1 0 wet ta200010>0 10102-502 =e s0 1 0 wet ta300010>0723...12252 =e2.042 0 wet ta= wet t02-502 b=wet t02-502 c= wet t02-502 wet talpha=>059.946 beta=>059.946 gamma=>059.946 wet tomega= wet11.1 wwwwwrecipro5500lattice vectors == a.u. wwwwwb1000101.535 =-0.768...ui0 i 0 wet tb20001->0 10101-32901->0 100 wet tb30001->054301->05430101-62800 wet tAtomic Mass wet teeeeeeeeeee wet tCto 0.............122iiiiii wet to 0.********************************************************** wet to 0.*to 0....................................................* wet to 0.*to 0...............NWPWeBANDtC5111015o 10...............* wet to 0.*to 0....................................................* wet to 0.*to[(10 in eg 100 ou/Stiefel manifold implement15o 1)]..* wet to 0.*to 0....................................................* wet to 0.*toooooooo[wNorthWest C emistry implement15o 1 ].........* wet to 0.*toooooooo...............................................* wet to 0.*toooooooooooooooverso 1 #1.1illou1/31/V3:1..............* wet to 0.*tooooooooooooooo........................................* wet to 0.*toA0pseudopotential plane-task band 00ructure program...* wet to 0.*towithE+>00(01 10510eVsampling for optimizing crysofss, * wet to 0.*toslabs, and polymers.11Develop egbycEric J. Bylaska....* wet to 0.*to, Edoardo Apra, and Patrick Nichols JIT.......* wet to 0.*tooooooooooooooo........................................* wet to 0.********************************************************** wet 4E807JOB ==== = ddddddd* tolerance ok. i44gaion ert 3333333333333333 ==put data 333333333333333333333333 +>00(ioun Z10eVVectors do not match! pseudopotential is not correctly form11ted: C.cppooooo........................................ pseudopotential is not correctly form11tedeeebaegb>00(ioun 510e: C.cppooooo........................................ G o 111ed form11ted_filename: ./perm5/C.cpp cError reading psi - baegunitcell -0- Ignored if th fo0(0wing p ff to is set -0- set nwpw:psi_nolattice .0rue. cError reading psi - baegunitcell -0- Ignored if th fo0(0wing p ff to is set -0- set nwpw:psi_nolattice .0rue. cError reading psi - baegunitcell -0- Ignored if th fo0(0wing p ff to is set -0- set nwpw:psi_nolattice .0rue. ==put psi filename:./perm5/diamondfcc.movecs= Fixed i 1 posi5o 1s=1.0>) 2 = numbo of pro5essors used:...............4 pro5essor grid...........:.0>) x.0>) x.0>4 p fllel mapping :.........hilbo t op5o 1s= wet tboundary condi5o 1s0.0 periodic (verso 13)t wet telectr 1 ==== = restrictedt wet texchange-corre015o 10= PBE96 (White and Bird) p ff to iz15o 1 elements ==volved in th clu000r= wet t1:tCto 0.cor c age:64.n tlmax=2t 0.comment 1 :.P ff to ized (J.Phys.C em., volt1 , p ge 6966) Hamma1 pspt 0.pseudpotential type nn:1/t 0.highest ang101r.comp10ent nn:12t 0.lo5500potential used nn:12t 0.numbo of non-lo5500projec5o 1s=1.04t 0.cutoff.0 weui8 illoui85illoui85i s ofsec age:6..ui0 i atomic comp1si5o 1= wet C nn:2 = numbo of electr 1s: ==== up3 gy64.ni ==== down3 gy64.ni (fourio space)= numbo of .5002 s=1.==== up3 gy6gy64 ==== down3 gy6gy64 (fourio space)= supercell= wet tlattice:....a1000104.n9 2.3 = 0.0 2 0 wet ttttttttttttta200010>0 20104.729 = 0.0 2 0 wet ttttttttttttta3000101.3 = 2.3 = 3.86i 0 wet trecipro550:wb1000101.535 =-0. 101->054300 wet tttttttttttttb20001->0768...1-32901->054300 wet tttttttttttttb300010>0 ill->0 10101-62800 wet tlattice:....a=0104.729 = b=wet4.729 = c= we4.729 wet tttttttttalpha=>059.946 beta=>059.946 gamma=>059.946 wet tvolume :.......74.7t wet tewald summa5o 1=.cut radius3 gy63.ni and 8 333333333333333333333madelung= 4679174686 b>00(01 10510e= wet tnumbo of 510eV) occs=1.0>6 3 329653434EE-010( ks00 k>0 illoui illoui il>, k00010>00 k k 0008 3 329653434EE-010( ks00 k>0 illouin zone s4 il>, k00010>00 illoui k -002 3 329653434EE-010( ks00 k>00 illouin zone s4 il>, k0001->00 k k 4342 3 329653434EE-010( ks00 0>0 illouin zone s4 il>, k0001->0614 k 2 =e s0000 3 329653434EE-010( ks00 0>0 illoui illoui il>, k0001=>0021 k 2 =e s6512 3 329653434EE-010( ks00 k>0 illoui2 zone s il>, k00010>046illoui265 k -002 3 329653434EE-010( ks00 k>0 illoui2 zone s il>, k00010>0153lloui26 =e s 342 3 329653434EE-010( ks00 k>00 illoui2 zone s il>, k0001->00 k =e s0000 3 329653434EE-010( ks00 0>0 illoui2 zone s il>, k0001->00 k = 0.6512 3 329653434EE-010( ks00 ->0 illoui2 zone s il>, k0001->0768ll k = 0.7602 3 329653434EE-010( ks00 k>0 illoui0 zone s il>, k00010>0614 k 0 zone s 342 3 329653434EE-010( ks00 k>0 illoui0 illoui4 il>, k00010>00 k 0 illoui 000 3 329653434EE-010( ks00 k 0 illoui0 illoui4 il>, k00010>00 illoui0 illoui6512 3 329653434EE-010( ks00 ->0 illoui0 illoui4 il>, k0001->00 k 0 illoui7602 3 329653434EE-010( ks00 k>0 illoui0 zon- s il>, k00010>0614 k 0 zon-0.0092 3 329653434EE-010( ks00 k>0 ill-ui2 zone s il>, k00010>0768ll-uin6 =oui0000 3 329653434EE-010( ks00 k>0 ill-ui2 zone s il>, k00010>046 -k = 0.6512 3 329653434EE-010( ks00 k>00 ill-ui2 zone s il>, k00010>0153ll-k = 0.7602 3 329653434EE-010( ks00 k>0 illoui2 ill-ui4 il>, k00010>015 k =-0.0092 3 329653434EE-010( ks00 k>0 illoui2 ill-ui4 il>, k00010>00 k =->007008 3 329653434EE-010( ks00 k>0 ill0>0 illoui il>, k00010>0021 -k 2 =e s6512 3 329653434EE-010( ks00 k>0 ill0>0 illoui il>, k00010>0614 -k 2 =e s7602 3 329653434EE-010( ks00 k>00 illouin zon-ui4 il>, k0001->00 k 2 =-0.0092 3 329653434EE-010( ks00 k>0 illouin zon-ui4 il>, k00010>00 illoui 2 =->007008 3 329653434EE-010( ks00 k>0 illouin zon-ui4 il>, k00010>00 k = 1.0802 3 329653434EE-010( ks00 k>0 illoui illoui2 il>, k00010>00 k -0.0000 3 329653434EE-010( ks00 k>0 illouin zonoui2 il>, k00010>00 illoui k 0002 3 329653434EE-010( ks00 k>00 illouin zonoui2 il>, k0001->00 k 2 =0>01082 3 329653434EE-010( ks00 0>0 illouin zone s2 il>, k0001->0614 k 2 =e s 0008 3 329653434EE-010( ks00 0>0 illoui illoui2 il>, k0001->0021 k 2 =e s-002 3 329653434EE-010( ks00 k>0 illoui2 illoui2 il>, k00010>046illoui26 = 0.0 it 3 329653434EE-010( ks00 k>0 illoui2 illoui2 il>, k00010>0153lloui26 =e s1082 3 329653434EE-010( ks00 k>00 illoui2 illoui2 il>, k0001->00 k =e s 0008 3 329653434EE-010( ks00 0>0 illoui2 illoui2 il>, k0001->00 k = 0.-002 3 329653434EE-010( ks00 k>0 ill-00 ill-ui2 zo>, k00010>0768ll-uin6 =- s 342 3 329653434EE-010( ks00 k>0 illoui0 illoui2 il>, k00010>0614 k 0 zone s1082 3 329653434EE-010( ks00 k>0 illoui0 illoui2 il>, k00010>00 k 0 illoui 0008 3 329653434EE-010( ks00 k>00 illoui0 illoui2 il>, k00010>00 illoui0 illoui-002 3 329653434EE-010( ks00 k>0 illoui0 ill-ui2 zo>, k00010>00 k 0 ill-ui 342 3 329653434EE-010( ks00 k>0 illoui0 ill-ui2 zo>, k00010>0614 k 0 zon-0.0000 3 329653434EE-010( ks00 k>0 ill0>02 illoui2 il>, k00010>0768ll-uin6 =oui 0008 3 329653434EE-010( ks00 k>0 ill0>02 illoui2 il>, k00010>00 -k = 0.-002 3 329653434EE-010( ks00 k>00 illoui2 ill-ui2 il>, k0001->00 k =-ui 342 3 329653434EE-010( ks00 k>02 zone s ill-ui2 il>, k00010>0153lloui26 =-0.0000 3 329653434EE-010( ks00 k>0 ille s ill-ui2 il>, k00010>00 k =->06522 3 329653434EE-010( ks00 k>0 ill0>0n zonoui2 il>, k00010>0021 -k 2 =e s-002 3 329653434EE-010( ks00 0>0 illoui ill-ui2 il>, k0001->0614 k 2 =-ui 342 3 329653434EE-010( ks00 k>00 illouin zon-ui2 il>, k0001->00 k 2 =-0.0000 3 329653434EE-010( ks00 k>0 illoui ill-ui2 il>, k00010>00 illoui 2 =->06522 3 329653434EE-010( ks00 k>0 illoui ill-ui2 il>, k00010>00 k 2 =-0.7602 3 329653434EE-010( ks00 k>0 illoui illoui0 il>, k00010>00 k -0. 342 3 329653434EE-010( ks00 k>02 zone s illoui0 il>, k00010>00 illoui 2 =->0-002 3 329653434EE-010( ks00 k>00 illouin zone s0 il>, k0001->00 k 2 =-0. 0008 3 329653434EE-010( ks00 0>0 illouin zone s0 il>, k0001->0614 k 2 =-ui0000 3 329653434EE-010( ks00 k>0 ill0>0 illoui0 il>, k00010>0021 -k 2 =e s0 it 3 329653434EE-010( ks00 k>0 illoui2 illoui0 il>, k00010>046illoui26 =->0-002 3 329653434EE-010( ks00 k>0 illoui2 illoui0 il>, k00010>0153lloui26 =-0. 0008 3 329653434EE-010( ks00 k>00 illoui2 illoui0 il>, k0001->00 k =-ui0000 3 329653434EE-010( ks00 k>0 ill-ui2 illoui0 il>, k00010>046 -k = 0.0 it 3 329653434EE-010( ks00 k>0 ill0>02 illoui0 il>, k00010>0768ll-uin6 =-ui0000 3 329653434EE-010( ks00 k>0 illoui0 illoui0 il>, k00010>0614 k 0 zon-0. 0008 3 329653434EE-010( ks00 k>0 illoui0 illoui0 il>, k00010>00 k 0 zon-0.0000 3 329653434EE-0108 ks00 k>00 illoui0 illoui0 il>, k00010>00 illoui0 illoui0 i0 comput15o 1al grids= wet tdensitywet tcutoff= 7ui0 illff434E16x4E16x4E16( 1875 tasks 1875 per task)t wet ttaskfnc 1tcutoff= 35i0 illff434E16x4E16x4E16( 745 tasks 745 per task)t wet ttaskfnc 2tcutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task)t wet ttaskfnc 3tcutoff= 35i0 illff434E16x4E16x4E16( 749 tasks 749 per task)t wet ttaskfnc 4tcutoff= 35i0 illff434E16x4E16x4E16( 736 tasks 736 per task)t wet ttaskfnc 5tcutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task)t wet ttaskfnc 6tcutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task)t wet ttaskfnc 7tcutoff= 35i0 illff434E16x4E16x4E16( 734 tasks 734 per task)t wet ttaskfnc 8tcutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task)t wet ttaskfnc 9tcutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task)t wet ttaskfnc 10tcutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task)t wet ttaskfnc 11tcutoff= 35i0 illff434E16x4E16x4E16( 749 tasks 749 per task)t wet ttaskfnc 12tcutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task)t wet ttaskfnc 13tcutoff= 35i0 illff434E16x4E16x4E16( 745 tasks 745 per task)t wet ttaskfnc 14tcutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task)t wet ttaskfnc 15tcutoff= 35i0 illff434E16x4E16x4E16( 736 tasks 736 per task)t wet ttaskfnc 16tcutoff= 35i0 illff434E16x4E16x4E16( 736 tasks 736 per task)t wet ttaskfnc 17tcutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task)t wet ttaskfnc 18tcutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task)t wet ttaskfnc 19tcutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task)t wet ttaskfnc 20tcutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task)t wet ttaskfnc 21tcutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task)t wet ttaskfnc 22tcutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task)t wet ttaskfnc 23tcutoff= 35i0 illff434E16x4E16x4E16( 736 tasks 736 per task)t wet ttaskfnc 24tcutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task)t wet ttaskfnc 25tcutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task)t wet ttaskfnc 26tcutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task)t wet ttaskfnc 27tcutoff= 35i0 illff434E16x4E16x4E16( 734 tasks 734 per task)t wet ttaskfnc 28tcutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task)t wet ttaskfnc 29tcutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task)t wet ttaskfnc 30tcutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task)t wet ttaskfnc 31tcutoff= 35i0 illff434E16x4E16x4E16( 734 tasks 734 per task)t wet ttaskfnc 32tcutoff= 35i0 illff434E16x4E16x4E16( 733 tasks 733 per task)t wet ttaskfnc 33tcutoff= 35i0 illff434E16x4E16x4E16( 745 tasks 745 per task)t wet ttaskfnc 34tcutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task)t wet ttaskfnc 35tcutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task)t wet ttaskfnc 36tcutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task)t wet ttaskfnc 37tcutoff= 35i0 illff434E16x4E16x4E16( 745 tasks 745 per task)t wet ttaskfnc 38tcutoff= 35i0 illff434E16x4E16x4E16( 733 tasks 733 per task)t wet ttaskfnc 39tcutoff= 35i0 illff434E16x4E16x4E16( 734 tasks 734 per task)t wet ttaskfnc 40tcutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task)t wet ttaskfnc 41tcutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task)t wet ttaskfnc 42tcutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task)t wet ttaskfnc 43tcutoff= 35i0 illff434E16x4E16x4E16( 734 tasks 734 per task)t wet ttaskfnc 44tcutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task)t wet ttaskfnc 45tcutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task)t wet ttaskfnc 46tcutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task)t wet ttaskfnc 47tcutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task)t wet ttaskfnc 48tcutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task)t wet ttaskfnc 49tcutoff= 35i0 illff434E16x4E16x4E16( 737 tasks 737 per task)t wet ttaskfnc 50tcutoff= 35i0 illff434E16x4E16x4E16( 736 tasks 736 per task)t wet ttaskfnc 51tcutoff= 35i0 illff434E16x4E16x4E16( 749 tasks 749 per task)t wet ttaskfnc 52tcutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task)t wet ttaskfnc 53tcutoff= 35i0 illff434E16x4E16x4E16( 745 tasks 745 per task)t wet ttaskfnc 54tcutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task)t wet ttaskfnc 55tcutoff= 35i0 illff434E16x4E16x4E16( 736 tasks 736 per task)t wet ttaskfnc 56tcutoff= 35i0 illff434E16x4E16x4E16( 750 tasks 750 per task)t wet ttaskfnc 57tcutoff= 35i0 illff434E16x4E16x4E16( 745 tasks 745 per task)t wet ttaskfnc 58tcutoff= 35i0 illff434E16x4E16x4E16( 733 tasks 733 per task)t wet ttaskfnc 59tcutoff= 35i0 illff434E16x4E16x4E16( 734 tasks 734 per task)t wet ttaskfnc 60tcutoff= 35i0 illff434E16x4E16x4E16( 747 tasks 747 per task)t wet ttaskfnc 61tcutoff= 35i0 illff434E16x4E16x4E16( 745 tasks 745 per task)t wet ttaskfnc 62tcutoff= 35i0 illff434E16x4E16x4E16( 733 tasks 733 per task)t wet ttaskfnc 63tcutoff= 35i0 illff434E16x4E16x4E16( 725 tasks 725 per task)t techni5500p ff to s= wet tt16((0000= 5.80 ficticious mass3 g400000./t tolerance=.100 eV6 ( o 105) 0.100 eV6 (density)t wet tmaximum icera5o 1s0= 10 ilocc010 ino 1 10 out 1 ) == =t o 1051c5111015o 10= 14EEEEEEEEEE33333333 10 in eg 100 oun lmbfgs icera5o 1 33333333 4E807ITERATION ==== = d* tolerance ok. i46gaion ert icer JITEo 105111111111DeltaE1111111DeltaRho weteeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeee4EEEEEE1illo1111111=75017is,2llo11159aio eV k>0 2235ieV54EEEEEE2illo1111111=75020is,2llo11135493 eV k>0797io e10 *** tolerance ok. icera5o 1 cer11111ed. 4E807ITERATION END= ddd* tolerance ok. i47gaion ert14EEEEEEEEEE3333333333333 summary of results 33333333333333333 = numbo of electr 1s: ==== up3 gy64.ni0 illdown3 gy64.ni0 ilore500space)= s ofselect o 10511111111111111=75020is,2l(llo11157024is,1/o 1) s ofse.5002 2.5000ynn:1/-1356374561is,) occ0 0.,b909is, /electr 1) al ct o 1051111111 000571331648is, egylk>0 3928is, /electr 1) exc-corrct o 10511111111113584482129is,1l(llo11189612is, /electr 1) exc-corrct o 10511111111111289300542is,2l(llo11164465is,1/o 1) K.S. kinetict o 1051nn:1/-8235225737is,) occ0 0.20588is,1/electr 1) K.S. V_lct o 10511111111111552724697is,2l(llo11138818is,1/electr 1) K.S. V_nlt o 10511111111111021302859is, egy6-b225533i-,1/electr 1) K.S. V_H alt o 10511nn:1/-1914266330is,) occ0 0.47857is, /electr 1) K.S. V_xct o 10511111111114673496009is,1l(llo11111684is,1/electr 1) K.S. V_sot o 1051111111 000000000000is, egylk>000000is, /electr 1) ViS. V Coefficient 11111122329ai811is,114E+>00(01 10510eV) occ=1.0>0 V) occ=1.0>0 wet to 0.000 k>0 illoui illoui4 it op: 5 56 wet to 0.00010>00 k k 0008 2.5002 2.5000 > . 01356143is, egy-3.674003-8.02 992014E+>00(01 10510eV) occ=1.0>0 329653434E-010(0/-898 to 0.0c=1.0>0 illoui illoui4 it op: 5 56 wet to 0.00010>00 illoui k -002 2.5002 2.5000 > . 01765764is, egy64.805 0026467581.-00-b21464035is, egy-30084003-8.02 992014E+>00(01 10510eV) occ=1.0>0 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui4 it op: 5 56 wet to 0.0001->00 k k 4342 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>0 4 329653434E-010(06 12209eV) occ=1.0>0 illouin zone s4 it op: 5 56 wet to 0.0001->0614 k 2 =e s0000 2.5002 2.5000 > . 1/-3362149ieV) occ0ui915 380499474E+>00(01 10510eV) occ=1.0>0 5 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui it op: 5 56 wet to 0.0001->0021 k 2 =e s6512 2.5002 2.5000 > . 0>02659762is, egyl7.238003-8.02 99201.-003265007557ieV) occ01.363 00264675811E+01115586343ieV) occ=1. 200046 2.500265-4E+>00(01 10510eV) occ=1.0>0 6) occ=1.0>0 wet to 0.000 k>0 illoui2 illoui4 it op: 5 56 wet to 0.00010>046illoui265 k -002 2.5002 2.5000 > . 01765767is, egy64.805 0026467581.-00-b21464044is, egy-30084003-8.02 992014E+>00(01 10510eV) occ=1.0>0 7 329653434E-010(0/-898 to 0.0c=1.0>0 illoui2 illoui4 it op: 5 56 wet to 0.00010>0153lloui26 =e s 342 2.5002 2.5000 > . 0>02446103is, egy66.656 0026467581.-00-b21859735is, egy-5i 61003-8.02 992014E+>00(01 10510eV) occ=1.0>0 8 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui it op: 5 56 wet to 0.0001->00 k =e s0000 2.5002 2.5000 > . -b21461930is, egy-30078003-8.02 992014E+>00(01 10510eV) occ=1.0>0 9 329653434E-010(06 12209eV) occ=1.0>0 illoui2 zone s it op: 5 56 wet to 0.0001->00 k = 0.6512 2.5002 2.5000 > . 1/-19ai566is, egy65-226 402413137E+01/-1277477is, egy63.476 0026467581.-00-b23484889ieV) occ=>0048 00264675814E+>00(01 10510eV) occ=1.0>010 329653434E-010(06 12209eV) occ=1.->0 illoui2 zone s it op: 5 56 wet to 0.0001->0768ll k = 0.7602 2.5002 2.5000 > . 1/-1910981is, egy65-225 380499470E+>1/-1281624is, egy63.488 0026467581.-001113527137ieV) occ=>00600046 2.500265-4E+>00(01 10510eV) occ=1.0>01V) occ=1.0>0 wet to 0.000 k>0 illoui0 illoui4 it op: 5 56 wet to 0.00010>0614 k 0 zone s 342 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>01 329653434E-010(0/-898 to 0.0c=1.0>0 illoui0 illoui4 it op: 5 56 wet to 0.00010>00 k 0 illoui 000 2.5002 2.5000 > . 0.1461942is, egy-30078003-8.02 992014E+>00(01 10510eV) occ=1.0>01 329653434E-010(06 12209eV) occ=1.0>0 illoui0 illoui4 it op: 5 56 wet to 0.00010>0 illoui0 illoui6512 2.5002 2.5000 > . 00720046 2.500265-.-003264030916is, egy1>0060 00264675811E+>0>07926182ieV) occ02.15: 402413137E+0->01345700is, egy-30662003-8.02 992014E+>00(01 10510eV) occ=1.0>014 329653434E-010(06 12209eV) occ=1.0>0 illoui0 illoui4 it op: 5 56 wet to 0.0001->00 k 0 illoui7602 2.5002 2.5000 > . 05510771 eV) occ=1.500003-8.02 992014E+>00(01 10510eV) occ=1.0>015 329653434E-010(06 12209eV) occ=1.k>0 illoui0 ill-ui4 it op: 5 56 wet to 0.00010>0614 k 0 zon-0.0092 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>016) occ=1.0>0 wet to 0.000 k>0 ill-ui2 illoui4 it op: 5 56 wet to 0.00010>0768ll-uin6 =oui0000 2.5002 2.5000 > . 1/-3361924ieV) occ0ui915 380499474E+>00(01 10510eV) occ=1.0>017 329653434E-010(0/-898 to 0.0c=1.0>0 ill-ui2 illoui4 it op: 5 56 wet to 0.00010>046 -k = 0.6512 2.5002 2.5000 > . 1/-19ai590is, egy65-226 402413137E+01/-1277489is, egy63.476 0026467581.-00-b23485105ieV) occ=>0048 00264675814E+>00(01 10510eV) occ=1.0>018 329653434E-010(06 12209eV) occ=1.0>0 ill-ui2 illoui4 it op: 5 56 wet to 0.00010>0153ll-k = 0.7602 2.5002 2.5000 > . 05510847 eV) occ=1.500003-8.02 992014E+>00(01 10510eV) occ=1.0>019 329653434E-010(06 12209eV) occ=1.0>0 illoui2 ill-ui4 it op: 5 56 wet to 0.00010>015 k =-0.0092 2.5002 2.5000 > . 1/-5013649ieV) occ01.364003-8.02 992011E+0-0.55320(0 eV) occ=1.505 380499474E+>00(01 10510eV) occ=1.0>020 329653434E-010(06 12209eV) occ=1.k>0 illoui2 ill-ui4 it op: 5 56 wet to 0.00010>00 k =->007008 2.5002 2.5000 > . 1/-1910990is, egy65-225 380499470E+>1/-1281630is, egy63.488 0026467581.-001113527146ieV) occ=>00600046 2.500265-4E+>00(01 10510eV) occ=1.0>02V) occ=1.0>0 wet to 0.000 k>0 ill0>0 illoui it op: 5 56 wet to 0.00010>0021 -k 2 =e s6512 2.5002 2.5000 > . 0>02659734is, egyl7.238003-8.02 99201.-003265007474ieV) occ01.363 00264675811E+01115586319ieV) occ=1. 200046 2.500265-4E+>00(01 10510eV) occ=1.0>02 329653434E-010(0/-898 to 0.0c=1.0>0 ill0>0 illoui it op: 5 56 wet to 0.00010>0614 -k 2 =e s7602 2.5002 2.5000 > . 1/-1910955is, egy65-225 380499470E+>1/-1281622is, egy63.48: 402413137E+0->03527024ieV) occ=>00600046 2.500265-4E+>00(01 10510eV) occ=1.0>02 329653434E-010(06 12209eV) occ=1.0>0 illoui ill-ui4 it op: 5 56 wet to 0.0001->00 k 2 =-0.0092 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>024 329653434E-010(06 12209eV) occ=1.oui2 zone s ill-ui4 it op: 5 56 wet to 0.00010>00 illoui 2 =->007008 2.5002 2.5000 > . 1/-1910980is, egy65-225 380499470E+>1/-1281635is, egy63.488 0026467581.-001113527014ieV) occ=>00600046 2.500265-4E+>00(01 10510eV) occ=1.0>025 329653434E-010(06 12209eV) occ=1.k>0 illoui ill-ui4 it op: 5 56 wet to 0.00010>00 k = 1.0802 2.5002 2.5000 > . 0>02659779is, egyl7.238003-8.02 99201.-003265007612ieV) occ01.363 00264675811E+01115586368ieV) occ=1. 200046 2.500265-4E+>00(01 10510eV) occ=1.0>026) occ=1.0>0 wet to 0.000 k>0 illoui illoui2 it op: 5 56 wet to 0.00010>00 k -0.0000 2.5002 2.5000 > . 01765760is, egy64.805 0026467581.-00-b21464030is, egy-30084003-8.02 992014E+>00(01 10510eV) occ=1.0>027 329653434E-010(0/-898 to 0.0c=1.0>0 illoui illoui2 it op: 5 56 wet to 0.00010>00 illoui k 0002 2.5002 2.5000 > . 0>02446089is, egy66.656 0026467581.-00-b21859730is, egy-5i 61003-8.02 992014E+>00(01 10510eV) occ=1.0>028 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui2 it op: 5 56 wet to 0.0001->00 k 2 = s1082 2.5002 2.5000 > . -b21461935is, egy-30078003-8.02 992014E+>00(01 10510eV) occ=1.0>029 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui2 it op: 5 56 wet to 0.0001->0614 k 2 =e s 0008 2.5002 2.5000 > . 1/-1920589is, egy65-226 402413137E+01/-1277502is, egy63.476 0026467581.-00-b23485002ieV) occ=>0048 00264675814E+>00(01 10510eV) occ=1.0>030 329653434E-010(06 12209eV) occ=1.->0 illoui illoui2 it op: 5 56 wet to 0.0001->0021 k 2 =e s-002 2.5002 2.5000 > . 1/-1910965is, egy65-225 380499470E+>1/-1281632is, egy63.488 0026467581.-001113526926ieV) occ=>00600046 2.500265-4E+>00(01 10510eV) occ=1.0>03V) occ=1.0>0 wet to 0.000 k>0 illoui2 illoui2 it op: 5 56 wet to 0.00010>046illoui26 = 0.0 it 2.5002 2.5000 > . 0>02446097is, egy66.656 0026467581.-00-b21859732is, egy-5i 61003-8.02 992014E+>00(01 10510eV) occ=1.0>03 329653434E-010(0/-898 to 0.0c=1.0>0 illoui2 illoui2 it op: 5 56 wet to 0.00010>0153lloui26 =e s1082 2.5002 2.5000 > . 0.2534218is, egy-6.896 00264675814E+>00(01 10510eV) occ=1.0>03 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui2 it op: 5 56 wet to 0.0001->00 k =e s 0008 2.5002 2.5000 > . 0>03812102is, egy1ui373 00264675811E+0,b23807643is, egy1ui361003-8.02 992017E+0->02396445is, egy-6.5210046 2.500265-4E+>00(01 10510eV) occ=1.0>034 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui2 it op: 5 56 wet to 0.0001->00 k = 0.-002 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>035 329653434E-010(06 12209eV) occ=1.k>0 ill0>0 ill-ui2 it op: 5 56 wet to 0.00010>0768ll-uin6 =- s 342 2.5002 2.5000 > . 1/-5013592ieV) occ01.364003-8.02 992011E+0-0.5532049 eV) occ=1.505 380499474E+>00(01 10510eV) occ=1.0>036) occ=1.0>0 wet to 0.000 k>0 illoui0 illoui2 it op: 5 56 wet to 0.00010>0614 k 0 zone s1082 2.5002 2.5000 > . 0.1461942is, egy-30078003-8.02 992014E+>00(01 10510eV) occ=1.0>037 329653434E-010(0/-898 to 0.0c=1.0>0 illoui0 illoui2 it op: 5 56 wet to 0.00010>00 k 0 illoui 0008 2.5002 2.5000 > . 0>03812125is, egy1ui373 00264675811E+0,b23807655is, egy1ui361003-8.02 992017E+0->02396450is, egy-6.5210046 2.500265-4E+>00(01 10510eV) occ=1.0>038 329653434E-010(06 12209eV) occ=1.0>0 illoui0 illoui2 it op: 5 56 wet to 0.00010>0 illoui0 illoui-002 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>039 329653434E-010(06 12209eV) occ=1.0>0 illoui0 ill-ui2 it op: 5 56 wet to 0.00010>00 k 0 ill-ui 342 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>040 329653434E-010(06 12209eV) occ=1.k>0 illoui0 ill-ui2 it op: 5 56 wet to 0.00010>0614 k 0 zon-0.0000 2.5002 2.5000 > . 05510785 eV) occ=1.500003-8.02 992014E+>00(01 10510eV) occ=1.0>04V) occ=1.0>0 wet to 0.000 k>0 ill0>02 illoui2 it op: 5 56 wet to 0.00010>0768ll-uin6 =oui 0008 2.5002 2.5000 > . 1/-1920599is, egy65-226 402413137E+01/-1277497is, egy63.476 0026467581.-00-b2348513 ieV) occ=>0048 00264675814E+>00(01 10510eV) occ=1.0>04 329653434E-010(0/-898 to 0.0c=1.0>0 ill0>02 illoui2 it op: 5 56 wet to 0.00010>046 -k = 0.-002 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>04 329653434E-010(06 12209eV) occ=1.0>0 illoui2 ill-ui2 it op: 5 56 wet to 0.0001->00 k =-ui 342 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>044 329653434E-010(06 12209eV) occ=1.oui2 zone s ill-ui2 it op: 5 56 wet to 0.00010>0153lloui26 =-0.0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>045 329653434E-010(06 12209eV) occ=1.k>0 illoui ill-ui2 it op: 5 56 wet to 0.00010>00 k =->06522 2.5002 2.5000 > . 1/-19ai560is, egy65-226 402413137E+01/-1277480is, egy63.476 0026467581.-00-b23484810ieV) occ=>0048 00264675814E+>00(01 10510eV) occ=1.0>046) occ=1.0>0 wet to 0.000 k>0 ill-ui illoui2 it op: 5 56 wet to 0.00010>0021 -k 2 =e s-002 2.5002 2.5000 > . 1/-1919949is, egy65-224003-8.02 992011E+0,b21281625is, egy63.488 0026467581.-001113526945ieV) occ=>00600046 2.500265-4E+>00(01 10510eV) occ=1.0>047 329653434E-010(0/-898 to 0.0c=1.0>0 illoui ill-ui2 it op: 5 56 wet to 0.0001->0614 k 2 =-ui 342 2.5002 2.5000 > . 1/-5013502ieV) occ01.364003-8.02 992011E+0-0.5532090 eV) occ=1.505 380499474E+>00(01 10510eV) occ=1.0>048 329653434E-010(06 12209eV) occ=1.0>0 illoui ill-ui2 it op: 5 56 wet to 0.0001->00 k 2 =-0.0000 2.5002 2.5000 > . 05510927 eV) occ=1.500003-8.02 992014E+>00(01 10510eV) occ=1.0>049 329653434E-010(06 12209eV) occ=1.0>0 illoui ill-ui2 it op: 5 56 wet to 0.00010>0 illoui 2 =->06522 2.5002 2.5000 > . 1/-1920574is, egyl5-226 402413137E+01/-1277497is, egy63.476 0026467581.-00-b23484893ieV) occ=>0048 00264675814E+>00(01 10510eV) occ=1.0>050 329653434E-010(06 12209eV) occ=1.k>0 illoui ill-ui2 it op: 5 56 wet to 0.00010>00 k 2 =-0.7602 2.5002 2.5000 > . 1/-3362258ieV) occ0ui915 380499474E+>00(01 10510eV) occ=1.0>05V) occ=1.0>0 wet to 0.000 k>0 illoui illoui0 it op: 5 56 wet to 0.00010>00 k -0.4342 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>05 329653434E-010(0/-898 to 0.0c=1.0>0 illoui illoui0 it op: 5 56 wet to 0.00010>0 illoui 2 =->0-002 2.5002 2.5000 > . -b21461929is, egy-30078003-8.02 992014E+>00(01 10510eV) occ=1.0>05 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui0 it op: 5 56 wet to 0.0001->00 k 2 =-0. 0008 2.5002 2.5000 > . 00720046 2.500265-.-003264030960is, egy1ui960 00264675811E+>0>07926128ieV) occ02.15: 402413137E+0->01345707is, egy-30662003-8.02 992014E+>00(01 10510eV) occ=1.0>054 329653434E-010(06 12209eV) occ=1.0>0 illouin zone s0 it op: 5 56 wet to 0.0001->0614 k 2 =-ui0000 2.5002 2.5000 > . 05510963 eV) occ=1.500003-8.02 992014E+>00(01 10510eV) occ=1.0>055 329653434E-010(06 12209eV) occ=1.k>0 ill0>0 illoui0 it op: 5 56 wet to 0.00010>0021 -k 2 =e s0 it 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>056) occ=1.0>0 wet to 0.000 k>0 illoui2 illoui0 it op: 5 56 wet to 0.00010>046illoui26 =->0-002 2.5002 2.5000 > . -b21461925is, egy-30078003-8.02 992014E+>00(01 10510eV) occ=1.0>057 329653434E-010(0/-898 to 0.0c=1.0>0 illoui2 illoui0 it op: 5 56 wet to 0.00010>0153lloui26 =-0. 0008 2.5002 2.5000 > . 0>03812090is, egy1ui373 00264675811E+0,b23807633is, egy1ui361003-8.02 992017E+0->02396441is, egy-6.5210046 2.500265-4E+>00(01 10510eV) occ=1.0>058 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui0 it op: 5 56 wet to 0.0001->00 k =-ui0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>059 329653434E-010(06 12209eV) occ=1.0>0 ill-ui2 illoui0 it op: 5 56 wet to 0.00010>046 -k = 0.0 it 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>060 329653434E-010(06 12209eV) occ=1.k>0 ill-ui2 illoui0 it op: 5 56 wet to 0.00010>0768ll-uin6 =-ui0000 2.5002 2.5000 > . 05510896 eV) occ=1.500003-8.02 992014E+>00(01 10510eV) occ=1.0>06V) occ=1.0>0 wet to 0.000 k>0 illoui0 illoui0 it op: 5 56 wet to 0.00010>0614 k 0 zon-0. 0008 2.5002 2.5000 > . 00720046 2.500265-.-003264030930is, egy1ui960 00264675811E+>0>07926173ieV) occ02.15: 402413137E+0->01345701is, egy-30662003-8.02 992014E+>00(01 10510eV) occ=1.0>06 329653434E-010(0/-898 to 0.0c=1.0>0 illoui0 illoui0 it op: 5 56 wet to 0.00010>00 k 0 zon-0.0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>06 329653434E-010806 12209eV) occ=1.0>0 illoui0 illoui0 it op: 5 56 wet to 0.00010>0 illoui0 illoui0 it 2.5002 2.5000 > . 0= ui0 iiiiiiiiiiiiiis, 0= 0to 0.0 ui0 iiiiiiiiiiiiiis, 0= == ======================== =g 1dient c5111015o 10= ======================== Trans015o 10force removed: egyl ui0 iiigyl ui0 iiigyl ui0 iii)t14EEEEEEEEEE3333333333333 I 10 1dients 33333333333333333 I 10Posi5o 1s:4EEEEEEEE1 CEEEEegyl ui0 iiigyl ui0 iiigyl ui0 iii ) - fixed4EEEEEEEE2 CEEEEegyl 1.3656 k2.36541gyl ui96568 ) - fixed4EI 10Forces:4EEEEEEEE1 CEEEEegyl ui0 iiigyl ui0 iiigyl ui0 iii )4EEEEEEEE2 CEEEEegyl ui0 iiigyl ui0 iiigyl ui0 iii )4EEEEEEEEC.O.M.Eegyl ui0 iiigyl ui0 iiigyl ui0 iii )4EEEEEEEE 333333333333333333333333333333333333333333333334EEEEEEEE |F|EEEEE 3 ui0 iiiiis, 4EEEEEEEE |F|/ncorrc3 ui0 iiiiis, 4EEEEEEEE max|Fatom|3 ui0 iiiiis, occ0ui00000/Angstrom)t14Epseudopotent. V is not correctly0formatted: EC.cpp2 = pseudopotent. V is not correctly0formatted-bad b>00(iou10510e: EC.cpp2 = G o 111ed0formatted_stress_filename: ./perm5/C.cpp2== ====================== =gStress c5111015o 10= ======================t14EEEEEEEEEE3333333333333 ke 333333333333334EEEEEESc3 occ0=1.3415 = 0>067141gyl ui00043 )4EEEEEEEE Eegyl ui0 i73cc0=1.16146gyl ui0 i73c)4EEEEEEEE Eegyl ui47477gyl ui47476cc0=1.42309 )4EEEEEEEE 3333333333333333333333333333333333333333333333333334EEEEEEEE |S|EEEEE =,b224649is,14EEEEEEEE pressure 3 -0131is,) au4EEEEEEEE EEEEEEE 3 -0385is,3 Mbar4EEEEEEEE EEEEEEE 3 -0385is,5 GPa4EEEEEEEE EEEEEEE 3 -038iis,9 atm == ====================== =gStress c5111015o 10= ======================t14EEEEEEEEEE3333333333333 coulomb 333333333333334EEEEEESc3 occ0=ui078V k>003924gyl ui0 i14 )4EEEEEEEE Eegyl ui0 i24gyl=ui06749 yl ui0 i24g)4EEEEEEEE Eegyl ui02775gyl ui02775gyl=ui08286 )4EEEEEEEE 3333333333333333333333333333333333333333333333333334EEEEEEEE |S|EEEEE =,b214352is, 4EEEEEEEE pressure 3 -0761 eV) au4EEEEEEEE EEEEEEE 3 -0224is,2 Mbar4EEEEEEEE EEEEEEE 3 -0224is,4 GPa4EEEEEEEE EEEEEEE 3 -0221is,8 atm == ====================== =gStress c5111015o 10= ======================t14EEEEEEEEEE3333333333333 lo5500333333333333334EEEEEESc3 occ0 ui05045gyl=ui02609gyl=ui00057g)4EEEEEEEE Eegyl=ui001iigyl ui04319gyl=ui001iig)4EEEEEEEE Eegyl=ui01845gyl=ui01845gyl ui05372 )4EEEEEEEE 3333333333333333333333333333333333333333333333333334EEEEEEEE |S|EEEEE =,b293058ieV)4EEEEEEEE pressure 3 ui491 eV) au4EEEEEEEE EEEEEEE 3 b2145is,2 Mbar4EEEEEEEE EEEEEEE 3 b2145is,4 GPa4EEEEEEEE EEEEEEE 3 b2143is,8 atm == ====================== =gStress c5111015o 10= ======================t14EEEEEEEEEE3333333333333 nonlo5500333333333333334EEEEEESc3 occ0 ui04848gyl=ui02429gyl=ui00004g)4EEEEEEEE Eegyl=ui00006gyl ui04196gyl=ui00006g)4EEEEEEEE Eegyl=ui01718gyl=ui01718gyl ui05144 )4EEEEEEEE 3333333333333333333333333333333333333333333333333334EEEEEEEE |S|EEEEE =,b289088ieV)4EEEEEEEE pressure 3 ui473ieV) au4EEEEEEEE EEEEEEE 3 b2139is,2 Mbar4EEEEEEEE EEEEEEE 3 b2139is,4 GPa4EEEEEEEE EEEEEEE 3 b2137is,8 atm == ====================== =gStress c5111015o 10= ======================t14EEEEEEEEEE3333333333333 xc10333333333333334EEEEEESc3 occ0 ui27175gyl=ui13596gyl=ui00006g)4EEEEEEEE Eegyl=ui00009 yl ui23530gyl=ui0001ig)4EEEEEEEE Eegyl=ui09614 =ui09614 ,b228826 )4EEEEEEEE 3333333333333333333333333333333333333333333333333334EEEEEEEE |S|EEEEE =,b249927 s, 4EEEEEEEE pressure 3 b2265is, au4EEEEEEEE EEEEEEE 3 b2780is,2 Mbar4EEEEEEEE EEEEEEE 3 b2780is,4 GPa4EEEEEEEE EEEEEEE 3 b2770is,8 atm == ====================== =gStress c5111015o 10= ======================t14EEEEEEEEEE3333333333333 xc0333333333333334EEEEEESc3 occ0 ui27175gyl=ui13596gyl=ui00006g)4EEEEEEEE Eegyl=ui00009 yl ui23530gyl=ui0001ig)4EEEEEEEE Eegyl=ui09614 =ui09614 ,b228826 )4EEEEEEEE 3333333333333333333333333333333333333333333333333334EEEEEEEE |S|EEEEE =,b249927 s, 4EEEEEEEE pressure 3 b2265is, au4EEEEEEEE EEEEEEE 3 b2780is,2 Mbar4EEEEEEEE EEEEEEE 3 b2780is,4 GPa4EEEEEEEE EEEEEEE 3 b2770is,8 atm == ====================== =gStress c5111015o 10= ======================t14EEEEEEEEEE3333333333333 ewald0333333333333334EEEEEESc3 occ0 1i04956gyl=ui5243 k>00 i26g)4EEEEEEEE Eegyl ui0004 k>090919 yl ui0 i46g)4EEEEEEEE Eegyl=ui37080gyl=ui37079cc0 1i11314 )4EEEEEEEE 3333333333333333333333333333333333333333333333333334EEEEEEEE |S|EEEEE =,b219280is,)4EEEEEEEE pressure 3 ui102is,) au4EEEEEEEE EEEEEEE 3 b2301is,3 Mbar4EEEEEEEE EEEEEEE 3 b2301is,5 GPa4EEEEEEEE EEEEEEE 3 b2297is,9 atm == ====================== =gStress c5111015o 10= ======================t14EEEEEEEEEE3333333333333 s ofseg 1dient 333333333333334EEEEEESc3 occ0 ui0 i62llo1110000 k>00 i16g)4EEEEEEEE Eegyl ui00028cc0 ui0 i67gyl ui00028c)4EEEEEEEE Eegyl=ui00004gyl=ui00005cc0 ui0 i6i )4EEEEEEEE 3333333333333333333333333333333333333333333333333334EEEEEEEE |S|EEEEE =,b211748ieV24EEEEEEEE pressure 3 ui629 eV3 au4EEEEEEEE EEEEEEE 3 b2185is, Mbar4EEEEEEEE EEEEEEE 3 b2185is,2 GPa4EEEEEEEE EEEEEEE 3 b2183is,6 atm = wet todE/daEEE 3 cc0 ui0 i67 wet todE/dbEEE 3 cc0 ui0 i67 wet todE/dcEEE 3 cc0 ui0 i67 wet todE/dalpha 3 cc0 ui0 139 3 todE/dbeta 3 cc0 ui0 i22 3 todE/dgamma 3 cc0=ui00064= == ====================== =gStress c5111015o 10= ======================t14EEEEEEEEEE3333333333333 InternfseStress Tensor 333333333333334EEEEEESc3 occ0=ui00004gyl=ui00002llo11100001c)4EEEEEEEE Eegyl=ui00002llo11100006llo11100001c)4EEEEEEEE Eegyl=ui00001gyl=ui00001gyl=ui00003 )4EEEEEEEE 3333333333333333333333333333333333333333333333333334EEEEEEEE |S|EEEEE =,b285649ieV44EEEEEEEE pressure 3 -0426ieV4 au4EEEEEEEE EEEEEEE 3 -0125ieV) Mbar4EEEEEEEE EEEEEEE 3 -0125is,1 GPa4EEEEEEEE EEEEEEE 3 -0124is,5 atm = Writing Crysofslog 1phic Informato 10File:./perm5/diamondfcc555.opt.cif4EEE- cell not shif1ed0(nwpw:cif_shif1_cell .false.) output psi filename:./perm5/diamondfcc.movecs== == Timing ==t1cput16((in seconds prologu ct1nn:1/-175181is,)4EEmain loopct1nn:1/-363021is,)4EEepilogu ct1nn:1/-364319 s, 4EEs ofselectt1nn:1/-57463 is,)4EEcput16(/0000nn:1/-134452is, EEE Eegyl 27teval1015o 1s,gyl 11 linesearches)t14T16((0pent doing s ofselectt111100004EEFFTs nn:1/-790111ieV) b229263 ieV2 dot products nn:1/-450054is, E/-166687ieV)4EEgeodesic nn:1/-193669is, E/-717291 eV2 ffm_dgemm nn:1/-0 iiiiis, ui0 iiiiis, 4EEfmf_dgemm nn:1/-0 iiiiis, ui0 iiiiis, 4EEm_diagonfsize nn:1/-0 iiiiis, ui0 iiiiis, 4EEEE- m_tredq nn:1/-0 iiiiis, ui0 iiiiis, 4EEEE- m_getdiags nn:1/-0 iiiiis, ui0 iiiiis, 4EEEE- m_tqliq nn:1/-0 iiiiis, ui0 iiiiis, 4EEEE- m_eigsrt nn:1/-0 iiiiis, ui0 iiiiis, 4EEexchange corre015o 10 nn:1/-969064ieV) b2358913 eV2 lo5500pseudopotent. Vs nn:1/-132465i-02llb2490612ieV44EEnon-lo5500pseudopotent. Vs nn:1/-101139is, E/-374590 eV2 al potent. Vs nn:1/-243330i-02llb2901222ieV44EEexc-corrinterac5o 10 nn:1/-485432ieV) b2179790 eV2 structure fac5ors nn:1/-470658ieV2 b2174318ieV3 phase fac5ors nn:1/-0 iiiiis, ui0 iiiiis, 4EEmasking and packing nn:1/-960023ieV) b235556 ieV2 queu fft nn:1/-595403is, 1/-220520ieV) queu fft (seS. V) nn:1/-344415is, E/-127561 eV) queu fft (message passing)nn:1/-222675is, ,b2824721 eV2 HFX potent. V nn:1/-0 iiiiis, ui0 iiiiis, 4EEqmmm LJ nn:1/-0 iiiiis, ui0 iiiiis, 4EEqmmm residu V Q nn:1/-0 iiiiis, ui0 iiiiis, 4E4EEEEE4E807JOB COMPLET= ddddd* tolerance ok. i50gaion ert1EES000 Eo 105111111Delta E111Gmax11111Grms Xrms Xmax111Wfslt16(1EEeeeeteeeeeeeeeeeeeeee eeeeeeee eeeeeeee eeeeeeee eeeeeeee eeeeeeee eeeeeeee @ EE1illoc0=11.11=75020 -7.9DeV ui0 i67gyui0 i3 ui0 i19 yui0 i41gyl 114.24EEEEEEEE ok ok 14EEEEEEEEEE**********************************************************4EEEEEEEEEE*EEEEEEEE *4EEEEEEEEEE*EEEEEEEE NWPWeBANDtC5111015o 10 *4EEEEEEEEEE*EEEEEEEE *4EEEEEEEEEE*EE[(10 in eg 100 ou/StiefelEmanifold implement15o 1)] *4EEEEEEEEEE*EEEEEEEE *4EEEEEEEEEE*EEEEEEEEE[ NorthWest Chemistry implement15o 1 ] *4EEEEEEEEEE*EEEEEEEEE *4EEEEEEEEEE*EEEEEEEEEEEEEEEEverso 1 #1.1illo01/31/03 *4EEEEEEEEEE*EEEEEEEEEEEEEEEE *4EEEEEEEEEE*EEA pseudopotent. V plane-task band structure prog 1m *4EEEEEEEEEE*EEwithE+>00(01 10510eVsampling for optimizing crysofss,g*4EEEEEEEEEE*EEslabs,gand polymers.11Develop egby Eric J. Bylaska *4EEEEEEEEEE*EE, Edoardo Apra,gand Patrick Nichols JIT *4EEEEEEEEEE*EEEEEEEEEEEEEEEE *4EEEEEEEEEE**********************************************************4EEEEE4E807JOB ==== = ddddddd* tolerance ok. i50gaion ertEEEEEEEEEE3333333333333333rinput data 3333333333333333333333334EB>00(iou10Z10eVVec5ors do not match! = pseudopotent. V is not correctly0formatted: EC.cppEEEEE = pseudopotent. V is not correctly0formatted---bad b>00(iou10510e: EC.cppEEEEE = G o 111ed0formatted_filename: ./perm5/C.cpp Error reading psi - bad unitcell1EEe Ignored if th fo0(0wing p ff to is set1EEe set nwpw:psi_no015tice .true. Error reading psi - bad unitcell1EEe Ignored if th fo0(0wing p ff to is set1EEe set nwpw:psi_no015tice .true. Error reading psi - bad unitcell1EEe Ignored if th fo0(0wing p ff to is set1EEe set nwpw:psi_no015tice .true. rinput psi filename:./perm5/diamondfcc.movecs=Warning - Orthogonfsiz15o 1 performed, ====,510e: 1gyl5tEEEEEEEE- error(before)=:1/-592051 eV5Eegy/-399999is,))tEEEEEEEE- error(afto )3 ui177636E-14Eegy/-4 iiiiis,))tWarning - Orthogonfsiz15o 1 performed, ====,510e: 1gy14tEEEEEEEE- error(before)=:1/-594178 eV5Eegy/-399999is,))tEEEEEEEE- error(afto )3 ui0 iiiiis, egy/-4 iiiiis,))tWarning - Orthogonfsiz15o 1 performed, ====,510e: 1gy18tEEEEEEEE- error(before)=:1/-594179 eV5Eegy/-399999is,))tEEEEEEEE- error(afto )3 ui444089i-15 egy/-4 iiiiis,))tWarning - Orthogonfsiz15o 1 performed, ====,510e: 1gy19tEEEEEEEE- error(before)=:1/-594142 eV5Eegy/-399999is,))tEEEEEEEE- error(afto )3 ui888178 e15 egy/-4 iiiiis,))tWarning - Orthogonfsiz15o 1 performed, ====,510e: 1gy21tEEEEEEEE- error(before)=:1/-592050 eV5Eegy/-399999is,))tEEEEEEEE- error(afto )3 ui888178 e15 egy/-4 iiiiis,))tWarning - Orthogonfsiz15o 1 performed, ====,510e: 1gy25tEEEEEEEE- error(before)=:1/-592052 eV5Eegy/-399999is,))tEEEEEEEE- error(afto )3 ui177636E-14Eegy/-4 iiiiis,))tWarning - Orthogonfsiz15o 1 performed, ====,510e: 1gy3 3EEEE- error(before)=:1/-715735ieV5Eegy/-399999is,))tEEEEEEEE- error(afto )3 ui222045ie14Eegy/-4 iiiiis,))tWarning - Orthogonfsiz15o 1 performed, ====,510e: 1gy35tEEEEEEEE- error(before)=:1/-594141 eV5Eegy/-399999is,))tEEEEEEEE- error(afto )3 ui177636E-14Eegy/-4 iiiiis,))tWarning - Orthogonfsiz15o 1 performed, ====,510e: 1gy37 3EEEE- error(before)=:1/-715734 eV5Eegy/-399999is,))tEEEEEEEE- error(afto )3 ui888178 e15 egy/-4 iiiiis,))tWarning - Orthogonfsiz15o 1 performed, ====,510e: 1gy40tEEEEEEEE- error(before)=:1/-594177 eV5Eegy/-399999is,))tEEEEEEEE- error(afto )3 ui888178 e15 egy/-4 iiiiis,))tWarning - Orthogonfsiz15o 1 performed, ====,510e: 1gy47 3EEEE- error(before)=:1/-594137 eV5Eegy/-399999is,))tEEEEEEEE- error(afto )3 ui177636E-14Eegy/-4 iiiiis,))tWarning - Orthogonfsiz15o 1 performed, ====,510e: 1gy48tEEEEEEEE- error(before)=:1/-594177 eV5Eegy/-399999is,))tEEEEEEEE- error(afto )3 ui888178 e15 egy/-4 iiiiis,))tWarning - Orthogonfsiz15o 1 performed, ====,510e: 1gy54tEEEEEEEE- error(before)=:1/-594178 eV5Eegy/-399999is,))tEEEEEEEE- error(afto )3 ui177636E-14Eegy/-4 iiiiis,))tWarning - Orthogonfsiz15o 1 performed, ====,510e: 1gy57 3EEEE- error(before)=:1/-715735ieV5Eegy/-399999is,))tEEEEEEEE- error(afto )3 ui177636E-14Eegy/-4 iiiiis,))tWarning - Orthogonfsiz15o 1 performed, ====,510e: 1gy60tEEEEEEEE- error(before)=:1/-594180 eV5Eegy/-399999is,))tEEEEEEEE- error(afto )3 ui355271E-14Eegy/-4 iiiiis,))t = Fixed o 1 posi5o 1s:EEEE1gyl 2= == numbo of processors used: 4tEprocessor grid :EEE1gxEEE1gxEEE4tEp fllelEmapping : hilbo t op5o 1s:4EEEEEEbou1dary condi5o 1s 3 periodic (verso 13)tEEEEEEelectr 1 ==== = restricted4EEEEEEexchange-corre015o 10= PBE96 (Whitegand Bird) p ff to iz15o 1 elementsrinvolved on th clusto :4EEEEEE1: CEEEE cor charge: 4.n lmax=24EEEEEEEE comment : P ff to ized0(J.Phys.Chem., vol 100, p ge 6966) Hamma1 psp4EEEEEEEE pseudpotent. V type nn:1/4EEEEEEEE highest angular comp10ent nn:124EEEEEEEE lo5500potent. V used nn:124EEEEEEEE numbo of non-lo5500projec5o 1s:EEE44EEEEEEEE cutoffc3 ui8 illoui85illoui85i s ofsecharge: ui0 i atomic comp1si5o 1:4EEEEEC nn:2== numbo of electr 1s:E==== up3 cc04.nill==== down3 cc04.nil(fourio space)= numbo of .5002 s:EE==== up3 cc0cc04ll==== down3 cc0cc04l(fourio space)= supercell:4EEEEEE015tice: a1000104.n9illo2.362 =e s0 i >4EEEEEEEE a200010>0 illo4.723 =e s0 i >4EEEEEEEE a3000101.364llo2.362 =e32856 >4EEEEEEreciprocal: b1000101.536010>0 ill-0.000 >4EEEEEEEE b20001->0768ll 1.3 -0.000 >4EEEEEEEE b300010>0 illoui0 illo1.63i >44EEEEEE015tice: a=llo4.723 =e b=llo4.723 =e c=llo4.7234EEEEEEEE alpha=>059.989 beta=>059.989 gamma=>059.9894EEEEEEvolume : 74.5tEEEEEEewald0summato 1: cut 1dius3 cc03.nilland 84EEEEEEEE madelung=o1.79174722== b>00(01 10510e:4EEEEEEnumbo of 510eV) occs:EEEE634EEEEEE29653434Eoui01601ks00 k>0 illoui illoui il>, k00010>00 k 2 = 0. 0008EEEEEE29653434Eoui01601ks00 k>0 illouin zone s il>, k00010>0 illoui 2 =e s-002 EEEEEE29653434Eoui01601ks00 k>00 illouin zone s il>, k0001->00 k 2 =e s 352 EEEEEE29653434Eoui01601ks00 0>0 illouin zone s il>, k0001->0615 k 2 =e s0000 EEEEEE29653434Eoui01601ks00 0>0 illoui illoui il>, k0001=>0022 k 2 =e s6522 EEEEEE29653434Eoui01601ks00 k>0 illoui2 zone s il>, k00010>00 k = 0.-002 EEEEEE29653434Eoui01601ks00 k>0 illoui2 zone s il>, k00010>00 k =e s 352 EEEEEE29653434Eoui01601ks00 k>00 illoui2 zone s il>, k0001->00 k =e s0000 EEEEEE29653434Eoui01601ks00 0>0 illoui2 zone s il>, k0001->00 k = 0.6522 EEEEEE29653434Eoui01601ks00 ->0 illoui2 zone s il>, k0001->0768ll k = 0.7612 EEEEEE29653434Eoui01601ks00 k>0 illoui0 zone s il>, k00010>0615 k 0 zone s 352 EEEEEE29653434Eoui01601ks00 k>0 illoui0 illoui4 il>, k00010>00 k illoui 000 EEEEEE29653434Eoui01601ks00 0>0 illoui0 illo s il>, k00010>0 illoui illoui6522 EEEEEE29653434Eoui01601ks00 ->0 illoui0 illoui4 il>, k0001->00 k illoui7612 EEEEEE29653434Eoui01601ks00 k>0 illoui0 zon- s il>, k00010>0615 k 0 zon-0.0092 EEEEEE29653434Eoui01601ks00 k>0 ill-ui2 zone s il>, k00010>0768ll-uin6 =oui0000 EEEEEE29653434Eoui01601ks00 k>0 ill-ui2 zone s il>, k00010>046 -k = 0.6522 EEEEEE29653434Eoui01601ks00 k>00 ill-ui2 zone s il>, k00010>00 -k = 0.7612 EEEEEE29653434Eoui01601ks00 k>0 illoui2 ill-ui4 il>, k00010>00 k =-0.0092 EEEEEE29653434Eoui01601ks00 k>0 illoui2 ill-ui4 il>, k00010>00 k =->00782 EEEEEE29653434Eoui01601ks00 k>0 ill-uin zone s il>, k00010>0022 -k 2 =e s6522 EEEEEE29653434Eoui01601ks00 k>0 ill0>0 illoui il>, k00010>0615 -k 2 =e s7612 EEEEEE29653434Eoui01601ks00 k>00 illouin zon-ui4 il>, k0001->00 k 2 =-0.0092 EEEEEE29653434Eoui01601ks00 k>0 illouin zon-ui4 il>, k00010>0 illoui 2 =->00782 EEEEEE29653434Eoui01601ks00 k>0 illouin zon-ui4 il>, k00010>00 k = 1.08008EEEEEE29653434Eoui01601ks00 k>0 illoui illoui2 il>, k00010>00 k = 0.0000 EEEEEE29653434Eoui01601ks00 k>0 illouin zonoui2 il>, k00010>0 illoui 2 =e s0 it EEEEEE29653434Eoui01601ks00 k>00 illouin zonoui2 il>, k0001->00 k 2 =e s0000 EEEEEE29653434Eoui01601ks00 0>0 illouin zone s2 il>, k0001->0615 k 2 =e s 0008EEEEEE29653434Eoui01601ks00 0>0 illoui illoui2 il>, k0001->0022 k 2 =e s-002 EEEEEE29653434Eoui01601ks00 k>0 illoui2 illoui2 il>, k00010>00 k = 0.0 it EEEEEE29653434Eoui01601ks00 k>0 illoui2 illoui2 il>, k00010>00 k =e s0000 EEEEEE29653434Eoui01601ks00 k>00 illoui2 zone s2 il>, k0001->00 k =e s 0008EEEEEE29653434Eoui01601ks00 0>0 illoui2 zone s2 il>, k0001->00 k = 0.-002 EEEEEE29653434Eoui01601ks00 k>0 ill0>0 ill-ui2 il>, k00010>0768ll-uin6 =- s 352 EEEEEE29653434Eoui01601ks00 k>0 illoui0 illoui2 il>, k00010>0615 k 0 zone s0000 EEEEEE29653434Eoui01601ks00 k>0 illoui0 illoui2 il>, k00010>00 k 0 illoui 0008EEEEEE29653434Eoui01601ks00 k>00 illoui0 illoui2 il>, k00010>00 illoui0 illoui-002 EEEEEE29653434Eoui01601ks00 k>0 illoui0 ill-ui2 il>, k00010>00 k 0 ill-ui 352 EEEEEE29653434Eoui01601ks00 k>0 illoui0 ill-ui2 il>, k00010>0615 k 0 zon-0.0000 EEEEEE29653434Eoui01601ks00 k>0 ill0>02 illoui2 il>, k00010>0768ll-uin6 =oui 0008EEEEEE29653434Eoui01601ks00 k>0 ill0>02 illoui2 il>, k00010>046 -k = 0.-002 EEEEEE29653434Eoui01601ks00 k>00 illoui2 zon- s2 il>, k0001->00 k =-ui 352 EEEEEE29653434Eoui01601ks00 k>02 zone s ill-ui2 il>, k00010>00 k =-0.0000 EEEEEE29653434Eoui01601ks00 k>0 ille s ill-ui2 il>, k00010>00 k =->06522 EEEEEE29653434Eoui01601ks00 k>0 ill0>0n zonoui2 il>, k00010>0022 -k 2 =e s-002 EEEEEE29653434Eoui01601ks00 0>0 illouin zon- s2 il>, k0001->0615 k 2 =-ui 352 EEEEEE29653434Eoui01601ks00 k>00 illouin zon-ui2 il>, k0001->00 k 2 =-0.0000 EEEEEE29653434Eoui01601ks00 k>0 illouin zon- s2 il>, k00010>0 illoui 2 =->06522 EEEEEE29653434Eoui01601ks00 k>0 illouin zon- s2 il>, k00010>00 k 2 =-0.7612 EEEEEE29653434Eoui01601ks00 k>0 illoui illoui0 il>, k00010>00 k 2 =-0. 352 EEEEEE29653434Eoui01601ks00 k>02 zone s illoui0 il>, k00010>0 illoui 2 =->0-002 EEEEEE29653434Eoui01601ks00 k>00 illouin zone s0 il>, k0001->00 k 2 =-0. 0008EEEEEE29653434Eoui01601ks00 0>0 illouin zone s0 il>, k0001->0615 k 2 =-ui0000 EEEEEE29653434Eoui01601ks00 k>0 ill0>0 illoui0 il>, k00010>0022 -k 2 =e s0 it EEEEEE29653434Eoui01601ks00 k>0 illoui2 illoui0 il>, k00010>00 k =->0-002 EEEEEE29653434Eoui01601ks00 k>0 illoui2 zone s0 il>, k00010>00 k =-0. 0008EEEEEE29653434Eoui01601ks00 k>00 illoui2 zone s0 il>, k0001->00 k =-ui0000 EEEEEE29653434Eoui01601ks00 k>0 ill-ui2 illoui0 il>, k00010>00 -k = 0.0 it EEEEEE29653434Eoui01601ks00 k>0 ill-ui2 illoui0 il>, k00010>0768ll-uin6 =-ui0000 EEEEEE29653434Eoui01601ks00 k>0 illoui0 illoui0 il>, k00010>0615 k 0 zon-0. 0008EEEEEE29653434Eoui01601ks00 k>0 illoui0 illoui0 il>, k00010>00 k 0 zon-0.0000 EEEEEE29653434Eoui00801ks00 k>00 illoui0 illoui0 il>, k00010>0 illoui illoui i>44Ecomput15o 1fseg ids:4EEEEEEdensit511111cutoff= 7ui illff434E16x4E16x4E16egyl 1875 tasksgyl 1875 per task)tEEEEEEtaskfnc 11cutoff= 35i illff434E16x4E16x4E16egyl 745 tasksgyl 745 per task)tEEEEEEtaskfnc 21cutoff= 35i illff434E16x4E16x4E16egyl 750 tasksgyl 750 per task)tEEEEEEtaskfnc 31cutoff= 35i illff434E16x4E16x4E16egyl 749 tasksgyl 749 per task)tEEEEEEtaskfnc 41cutoff= 35i illff434E16x4E16x4E16egyl 736 tasksgyl 736 per task)tEEEEEEtaskfnc 51cutoff= 35i illff434E16x4E16x4E16egyl 729 tasksgyl 729 per task)tEEEEEEtaskfnc 61cutoff= 35i illff434E16x4E16x4E16egyl 750 tasksgyl 750 per task)tEEEEEEtaskfnc 71cutoff= 35i illff434E16x4E16x4E16egyl 734 tasksgyl 734 per task)tEEEEEEtaskfnc 81cutoff= 35i illff434E16x4E16x4E16egyl 750 tasksgyl 750 per task)tEEEEEEtaskfnc 91cutoff= 35i illff434E16x4E16x4E16egyl 737 tasksgyl 737 per task)tEEEEEEtaskfnc 101cutoff= 35i illff434E16x4E16x4E16egyl 737 tasksgyl 737 per task)tEEEEEEtaskfnc 111cutoff= 35i illff434E16x4E16x4E16egyl 749 tasksgyl 749 per task)tEEEEEEtaskfnc 121cutoff= 35i illff434E16x4E16x4E16egyl 750 tasksgyl 750 per task)tEEEEEEtaskfnc 131cutoff= 35i illff434E16x4E16x4E16egyl 745 tasksgyl 745 per task)tEEEEEEtaskfnc 141cutoff= 35i illff434E16x4E16x4E16egyl 729 tasksgyl 729 per task)tEEEEEEtaskfnc 151cutoff= 35i illff434E16x4E16x4E16egyl 736 tasksgyl 736 per task)tEEEEEEtaskfnc 161cutoff= 35i illff434E16x4E16x4E16egyl 736 tasksgyl 736 per task)tEEEEEEtaskfnc 171cutoff= 35i illff434E16x4E16x4E16egyl 737 tasksgyl 737 per task)tEEEEEEtaskfnc 181cutoff= 35i illff434E16x4E16x4E16egyl 729 tasksgyl 729 per task)tEEEEEEtaskfnc 191cutoff= 35i illff434E16x4E16x4E16egyl 729 tasksgyl 729 per task)tEEEEEEtaskfnc 201cutoff= 35i illff434E16x4E16x4E16egyl 737 tasksgyl 737 per task)tEEEEEEtaskfnc 211cutoff= 35i illff434E16x4E16x4E16egyl 729 tasksgyl 729 per task)tEEEEEEtaskfnc 221cutoff= 35i illff434E16x4E16x4E16egyl 737 tasksgyl 737 per task)tEEEEEEtaskfnc 231cutoff= 35i illff434E16x4E16x4E16egyl 736 tasksgyl 736 per task)tEEEEEEtaskfnc 241cutoff= 35i illff434E16x4E16x4E16egyl 737 tasksgyl 737 per task)tEEEEEEtaskfnc 251cutoff= 35i illff434E16x4E16x4E16egyl 729 tasksgyl 729 per task)tEEEEEEtaskfnc 261cutoff= 35i illff434E16x4E16x4E16egyl 750 tasksgyl 750 per task)tEEEEEEtaskfnc 271cutoff= 35i illff434E16x4E16x4E16egyl 734 tasksgyl 734 per task)tEEEEEEtaskfnc 281cutoff= 35i illff434E16x4E16x4E16egyl 750 tasksgyl 750 per task)tEEEEEEtaskfnc 291cutoff= 35i illff434E16x4E16x4E16egyl 737 tasksgyl 737 per task)tEEEEEEtaskfnc 301cutoff= 35i illff434E16x4E16x4E16egyl 737 tasksgyl 737 per task)tEEEEEEtaskfnc 311cutoff= 35i illff434E16x4E16x4E16egyl 734 tasksgyl 734 per task)tEEEEEEtaskfnc 321cutoff= 35i illff434E16x4E16x4E16egyl 733 tasksgyl 733 per task)tEEEEEEtaskfnc 331cutoff= 35i illff434E16x4E16x4E16egyl 725 tasksgyl 725 per task)tEEEEEEtaskfnc 341cutoff= 35i illff434E16x4E16x4E16egyl 750 tasksgyl 750 per task)tEEEEEEtaskfnc 351cutoff= 35i illff434E16x4E16x4E16egyl 729 tasksgyl 729 per task)tEEEEEEtaskfnc 361cutoff= 35i illff434E16x4E16x4E16egyl 750 tasksgyl 750 per task)tEEEEEEtaskfnc 371cutoff= 35i illff434E16x4E16x4E16egyl 725 tasksgyl 725 per task)tEEEEEEtaskfnc 381cutoff= 35i illff434E16x4E16x4E16egyl 733 tasksgyl 733 per task)tEEEEEEtaskfnc 391cutoff= 35i illff434E16x4E16x4E16egyl 734 tasksgyl 734 per task)tEEEEEEtaskfnc 401cutoff= 35i illff434E16x4E16x4E16egyl 729 tasksgyl 729 per task)tEEEEEEtaskfnc 411cutoff= 35i illff434E16x4E16x4E16egyl 737 tasksgyl 737 per task)tEEEEEEtaskfnc 421cutoff= 35i illff434E16x4E16x4E16egyl 750 tasksgyl 750 per task)tEEEEEEtaskfnc 431cutoff= 35i illff434E16x4E16x4E16egyl 734 tasksgyl 734 per task)tEEEEEEtaskfnc 441cutoff= 35i illff434E16x4E16x4E16egyl 750 tasksgyl 750 per task)tEEEEEEtaskfnc 451cutoff= 35i illff434E16x4E16x4E16egyl 737 tasksgyl 737 per task)tEEEEEEtaskfnc 461cutoff= 35i illff434E16x4E16x4E16egyl 737 tasksgyl 737 per task)tEEEEEEtaskfnc 471cutoff= 35i illff434E16x4E16x4E16egyl 729 tasksgyl 729 per task)tEEEEEEtaskfnc 481cutoff= 35i illff434E16x4E16x4E16egyl 729 tasksgyl 729 per task)tEEEEEEtaskfnc 491cutoff= 35i illff434E16x4E16x4E16egyl 737 tasksgyl 737 per task)tEEEEEEtaskfnc 501cutoff= 35i illff434E16x4E16x4E16egyl 736 tasksgyl 736 per task)tEEEEEEtaskfnc 511cutoff= 35i illff434E16x4E16x4E16egyl 749 tasksgyl 749 per task)tEEEEEEtaskfnc 521cutoff= 35i illff434E16x4E16x4E16egyl 750 tasksgyl 750 per task)tEEEEEEtaskfnc 531cutoff= 35i illff434E16x4E16x4E16egyl 745 tasksgyl 745 per task)tEEEEEEtaskfnc 541cutoff= 35i illff434E16x4E16x4E16egyl 729 tasksgyl 729 per task)tEEEEEEtaskfnc 551cutoff= 35i illff434E16x4E16x4E16egyl 736 tasksgyl 736 per task)tEEEEEEtaskfnc 561cutoff= 35i illff434E16x4E16x4E16egyl 750 tasksgyl 750 per task)tEEEEEEtaskfnc 571cutoff= 35i illff434E16x4E16x4E16egyl 725 tasksgyl 725 per task)tEEEEEEtaskfnc 581cutoff= 35i illff434E16x4E16x4E16egyl 733 tasksgyl 733 per task)tEEEEEEtaskfnc 591cutoff= 35i illff434E16x4E16x4E16egyl 734 tasksgyl 734 per task)tEEEEEEtaskfnc 601cutoff= 35i illff434E16x4E16x4E16egyl 729 tasksgyl 729 per task)tEEEEEEtaskfnc 611cutoff= 35i illff434E16x4E16x4E16egyl 745 tasksgyl 745 per task)tEEEEEEtaskfnc 621cutoff= 35i illff434E16x4E16x4E16egyl 733 tasksgyl 733 per task)tEEEEEEtaskfnc 631cutoff= 35i illff434E16x4E16x4E16egyl 725 tasksgyl 725 per task)t techni5500p ff to s:4EEEEEEt16((0000=EEEEEE5.80gylllficticiousEmass3 c4 iiii./4EEEEEEtolerance=.100 eV6 ( o 105) 0.100 eV6 (densit5)tEEEEEEmaximum itera5o 1s =EEEE1 il(EEE1 ino 1EE1 out 1E) == =t o 1051c5111015o 10= 14EEEEEEEEEE33333333 10 in eg 100 oun lmbfgs itera5o 1 333333334EEEEE4E807ITERATION ==== = d* tolerance ok. i52gaion ertEEEEiter JITEo 105111111 11DeltaE1111 11DeltaRhoE4EEEEeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeee4EEEEEE1illo-111111=65487is,2llo11151088 eV7gyl ui23077 eV54EEEEEE2illo-111111=65491is,2llo11132595 eV7gyl ui77748ie1/4EE***Etolerance ok.EEEEitera5o 1 ter11111ed.4EEEEE4E807ITERATION END= ddd* tolerance ok. i53gaion ert14EEEEEEEEEE3333333333333 0summary of results 333333333333333334E= numbo of electr 1s:E==== up3 cc04.ni illdown3 cc04.ni il(re500space)= s ofselect o 10511111111111111=65491is,2legyl=ui57023i+01/o 1) s ofse.5002 2.5000ynn:1/-1367099618is,1 egyl ui34177 +00/electr 1) al ct o 10511111110>00555733112is, egy6 ui23889is, /electr 1) exc-corrct o 10511111111113586963536is,1legyl=ui89674is, /electr 1) exc-corrct o 10511111111111290600395is,2legyl=ui64530is,1/o 1) K.S. kinetict o 10511110>08244821313is,1 egyl ui20612is,1/electr 1) K.S. V_lct o 10511111111111549410718is,2legyl=ui38735is,1/electr 1) K.S. V_nlt o 10511111111111032475545is, egy6-0. 5812ieV1/electr 1) K.S. V_H alt o 10511nn:1/-1911116622is,1 egyl ui47779is, /electr 1) K.S. V_xct o 10511111111114676786276is,1legyl=ui11692is,1/electr 1) K.S. V_sot o 10511111110>00000000000is, egy6 ui00000is, /electr 1) ViS. V Coefficient 11111112227215569is,)44E+>00(01 10510eV) occ=1.0>0 V) occ=1.0>0 wet to 0.000 k>0 illoui illoui4 it op: 5 56 wet to 0.00010>00 k 2 = 0. 0008 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>0 329653434E-010(0/-898 to 0.0c=1.0>0 illoui illoui4 it op: 5 56 wet to 0.00010>0 illoui 2 =e s-002 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>0 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui4 it op: 5 56 wet to 0.0001->00 k 2 =e s 352 2.5002 2.5000 > . 00 64797is, egy64. 58003-8.02 99201.-00-b27955695 eV) occ=2-165 380499474E+>00(01 10510eV) occ=1.0>0 4 329653434E-010(06 12209eV) occ=1.0>0 illouin zone s4 it op: 5 56 wet to 0.0001->0615 k 2 =e s0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>0 5 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui it op: 5 56 wet to 0.0001->0022 k 2 =e s6522 2.5002 2.5000 > . 0>02672868is, egyl7.273 00264675811E+0,b25104620ieV) occ01s380 00264675811E+>-0.0028563 eV) occ=1.477003-8.02 992014E+>00(01 10510eV) occ=1.0>0 6) occ=1.0>0 wet to 0.000 k>0 illoui2 illoui4 it op: 5 56 wet to 0.00010>00 k = 0.-002 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>0 7 329653434E-010(0/-898 to 0.0c=1.0>0 illoui2 illoui4 it op: 5 56 wet to 0.00010>00 k =e s 352 2.5002 2.5000 > . 01851115is, egy-5i 38003-8.02 992014E+>00(01 10510eV) occ=1.0>0 8 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui it op: 5 56 wet to 0.0001->00 k =e s0000 2.5002 2.5000 > . -b21453731is, egy-30056003-8.02 992014E+>00(01 10510eV) occ=1.0>0 9 329653434E-010(06 12209eV) occ=1.0>0 illoui2 zone s it op: 5 56 wet to 0.0001->00 k = 0.6522 2.5002 2.5000 > . 0>01931731is, egy 5. 57003-8.02 992011E+0,b21293808is, egyl3.5210046 2.500265-0E+>-b2,b89235 eV) occ=>0022003-8.02 992014E+>00(01 10510eV) occ=1.0>010 329653434E-010(06 12209eV) occ=1.->0 illoui2 zone s it op: 5 56 wet to 0.0001->0768ll k = 0.7612 2.5002 2.5000 > . 0>01931592is, egy 5. 56003-8.02 992011E+0,b21294697is, egy63.523 00264675811E+01113397604 eV) occ=>0025 380499474E+>00(01 10510eV) occ=1.0>01V) occ=1.0>0 wet to 0.000 k>0 illoui0 illoui4 it op: 5 56 wet to 0.00010>0615 k 0 zone s 352 2.5002 2.5000 > . 00 64807is, egy64. 58003-8.02 99201.-00-b27955634 eV) occ=2-165 380499474E+>00(01 10510eV) occ=1.0>01 329653434E-010(0/-898 to 0.0c=1.0>0 illoui0 illoui4 it op: 5 56 wet to 0.00010>00 k illoui 000 2.5002 2.5000 > . -b21453729is, egy-30056003-8.02 992014E+>00(01 10510eV) occ=1.0>01 329653434E-010(06 12209eV) occ=1.0>0 illoui0 illoui4 it op: 5 56 wet to 0.00010>0 illoui0 illoui6522 2.5002 2.5000 > . 04049796is, egy11.020 380499470E+>0>08027448ieV) occ02.184003-8.02 992011E+0=ui1337648is, egy-30610003-8.02 992014E+>00(01 10510eV) occ=1.0>014 329653434E-010(06 12209eV) occ=1.0>0 illoui0 illoui4 it op: 5 56 wet to 0.0001->00 k illoui7612 2.5002 2.5000 > . 05104132ieV) occ01s380 00264675811E+>-0.0013536ieV) occ=1.473 00264675814E+>00(01 10510eV) occ=1.0>015 329653434E-010(06 12209eV) occ=1.k>0 illoui0 ill-ui4 it op: 5 56 wet to 0.00010>0615 k 0 zon-0.0092 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>016) occ=1.0>0 wet to 0.000 k>0 ill-ui2 illoui4 it op: 5 56 wet to 0.00010>0768ll-uin6 =oui0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>017 329653434E-010(0/-898 to 0.0c=1.0>0 ill-ui2 illoui4 it op: 5 56 wet to 0.00010>046 -k = 0.6522 2.5002 2.5000 > . 0>01931723is, egy 5. 57003-8.02 992011E+0,b21293807is, egyl3.5210046 2.500265-0E+>-b2,b89199 eV) occ=>0022003-8.02 992014E+>00(01 10510eV) occ=1.0>018 329653434E-010(06 12209eV) occ=1.0>0 ill-ui2 illoui4 it op: 5 56 wet to 0.00010>00 -k = 0.7612 2.5002 2.5000 > . 05104106ieV) occ01s380 00264675811E+>-0.0013528ieV) occ=1.473 00264675814E+>00(01 10510eV) occ=1.0>019 329653434E-010(06 12209eV) occ=1.0>0 illoui2 ill-ui4 it op: 5 56 wet to 0.00010>00 k =-0.0092 2.5002 2.5000 > . 05106353ieV) occ01s390 380499470E+>-0.0017791ieV) occ=1.474 00264675814E+>00(01 10510eV) occ=1.0>020 329653434E-010(06 12209eV) occ=1.k>0 illoui2 ill-ui4 it op: 5 56 wet to 0.00010>00 k =->00782 2.5002 2.5000 > . 0>01931590is, egy 5. 56003-8.02 992011E+0,b21294694is, egy63.523 00264675811E+01113397584 eV) occ=>0025 380499474E+>00(01 10510eV) occ=1.0>02V) occ=1.0>0 wet to 0.000 k>0 ill0>0 illoui it op: 5 56 wet to 0.00010>0022 -k 2 =e s6522 2.5002 2.5000 > . 0>02672876is, egyl7.273 00264675811E+0,b25104654ieV) occ01s380 00264675811E+>-0.0028586 eV) occ=1.477003-8.02 992014E+>00(01 10510eV) occ=1.0>02 329653434E-010(0/-898 to 0.0c=1.0>0 ill0>0 illoui it op: 5 56 wet to 0.00010>0615 -k 2 =e s7612 2.5002 2.5000 > . 0>01931600is, egy 5. 56003-8.02 992011E+0,b21294701is, egy63.523 00264675811E+01113397671 eV) occ=>0025 380499474E+>00(01 10510eV) occ=1.0>02 329653434E-010(06 12209eV) occ=1.0>0 illoui ill-ui4 it op: 5 56 wet to 0.0001->00 k 2 =-0.0092 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>024 329653434E-010(06 12209eV) occ=1.oui2 zone s ill-ui4 it op: 5 56 wet to 0.00010>0 illoui 2 =->00782 2.5002 2.5000 > . 0>01931593is, egy 5. 56003-8.02 992011E+0,b21294692is, egy63.523 00264675811E+01113397625 eV) occ=>0025 380499474E+>00(01 10510eV) occ=1.0>025 329653434E-010(06 12209eV) occ=1.k>0 illoui ill-ui4 it op: 5 56 wet to 0.00010>00 k = 1.08008 2.5002 2.5000 > . 0>02672863is, egyl7.273 00264675811E+0,b25104598ieV) occ01s380 00264675811E+>-0.0028546 eV) occ=1.477003-8.02 992014E+>00(01 10510eV) occ=1.0>026) occ=1.0>0 wet to 0.000 k>0 illoui illoui2 it op: 5 56 wet to 0.00010>00 k = 0.0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>027 329653434E-010(0/-898 to 0.0c=1.0>0 illoui illoui2 it op: 5 56 wet to 0.00010>0 illoui 2 = ui i>44E.5002 2.5000 > . 01851119is, egy-5i 38003-8.02 992014E+>00(01 10510eV) occ=1.0>028 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui2 it op: 5 56 wet to 0.0001->00 k 2 =e s0000 2.5002 2.5000 > . -b21453734is, egy-30056003-8.02 992014E+>00(01 10510eV) occ=1.0>029 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui2 it op: 5 56 wet to 0.0001->0615 k 2 =e s 0008 2.5002 2.5000 > . 0>01931723is, egy 5. 57003-8.02 992011E+0,b21293805is, egy63.5210046 2.500265-0E+>-b2,b89248ieV) occ=>0022003-8.02 992014E+>00(01 10510eV) occ=1.0>030 329653434E-010(06 12209eV) occ=1.->0 illoui illoui2 it op: 5 56 wet to 0.0001->0022 k 2 =e s-002 2.5002 2.5000 > . 0>01931597is, egy 5. 56003-8.02 992011E+0,b21294695is, egy63.523 00264675811E+01113397670 eV) occ=>0025 380499474E+>00(01 10510eV) occ=1.0>03V) occ=1.0>0 wet to 0.000 k>0 illoui2 illoui2 it op: 5 56 wet to 0.00010>00 k = 0.0 it 2.5002 2.5000 > . 01851117is, egy-5i 38003-8.02 992014E+>00(01 10510eV) occ=1.0>03 329653434E-010(0/-898 to 0.0c=1.0>0 illoui2 illoui2 it op: 5 56 wet to 0.00010>00 k =e s0000 2.5002 2.5000 > . 0>01538314is, egy122,40 00264675811E+>e s-027681is, egy68.783 00264675811E+01112527565is, egy-6.878003-8.02 992014E+>00(01 10510eV) occ=1.0>03 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui2 it op: 5 56 wet to 0.0001->00 k =e s 0008 2.5002 2.5000 > . e s-827481is, egy1ui415 00264675811E+>e s-826 2is, egy1ui413 00264675811E+01112b89996is, egy-6.504 00264675814E+>00(01 10510eV) occ=1.0>034 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui2 it op: 5 56 wet to 0.0001->00 k = 0.-002 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>035 329653434E-010(06 12209eV) occ=1.k>0 ill0>0 ill-ui2 it op: 5 56 wet to 0.00010>0768ll-uin6 =- s 352 2.5002 2.5000 > . 05106373ieV) occ01s390 380499470E+>-0.0017826ieV) occ=1.474 00264675814E+>00(01 10510eV) occ=1.0>036) occ=1.0>0 wet to 0.000 k>0 illoui0 illoui2 it op: 5 56 wet to 0.00010>0615 k 0 zone s0000 2.5002 2.5000 > . -b21453730is, egy-30056003-8.02 992014E+>00(01 10510eV) occ=1.0>037 329653434E-010(0/-898 to 0.0c=1.0>0 illoui0 illoui2 it op: 5 56 wet to 0.00010>00 k 0 illoui 0008 2.5002 2.5000 > . e s-827477is, egy1ui415 00264675811E+>e s-826 25is, egy1ui413 00264675811E+01112b89995is, egy-6.504 00264675814E+>00(01 10510eV) occ=1.0>038 329653434E-010(06 12209eV) occ=1.0>0 illoui0 illoui2 it op: 5 56 wet to 0.00010>0 illoui0 illoui-002 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>039 329653434E-010(06 12209eV) occ=1.0>0 illoui0 ill-ui2 it op: 5 56 wet to 0.00010>00 k 0 ill-ui 352 2.5002 2.5000 > . 01851011is, egy-5i 3: 402413134E+>00(01 10510eV) occ=1.0>040 329653434E-010(06 12209eV) occ=1.k>0 illoui0 ill-ui2 it op: 5 56 wet to 0.00010>0615 k 0 zon-0.0000 2.5002 2.5000 > . 05104130ieV) occ01s380 00264675811E+>-0.0013554ieV) occ=1.473 00264675814E+>00(01 10510eV) occ=1.0>04V) occ=1.0>0 wet to 0.000 k>0 ill0>02 illoui2 it op: 5 56 wet to 0.00010>0768ll-uin6 =oui 0008 2.5002 2.5000 > . 0>01931720is, egy 5. 57003-8.02 992011E+0,b21293807is, egyl3.5210046 2.500265-0E+>-b2,b89207ieV) occ=>0022003-8.02 992014E+>00(01 10510eV) occ=1.0>04 329653434E-010(0/-898 to 0.0c=1.0>0 ill0>02 illoui2 it op: 5 56 wet to 0.00010>00 -k = 0.-002 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>04 329653434E-010(06 12209eV) occ=1.0>0 illoui2 ill-ui2 it op: 5 56 wet to 0.0001->00 k =-ui 352 2.5002 2.5000 > . 01851010is, egy-5i 3: 402413134E+>00(01 10510eV) occ=1.0>044 329653434E-010(06 12209eV) occ=1.oui2 zone s ill-ui2 it op: 5 56 wet to 0.00010>00 k =-0.0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>045 329653434E-010(06 12209eV) occ=1.k>0 illoui ill-ui2 it op: 5 56 wet to 0.00010>00 k =->06522 2.5002 2.5000 > . 0>01931733is, egy 5. 57003-8.02 992011E+0,b21293807is, egyl3.5210046 2.500265-0E+>-b2,b89259ieV) occ=>0022003-8.02 992014E+>00(01 10510eV) occ=1.0>046) occ=1.0>0 wet to 0.000 k>0 ill-ui illoui2 it op: 5 56 wet to 0.00010>0022 -k 2 =e s-002 2.5002 2.5000 > . 0>01931602is, egy 5. 56003-8.02 992011E+0,b21294700is, egy 3.523 00264675811E+01113397695 eV) occ=>0025 380499474E+>00(01 10510eV) occ=1.0>047 329653434E-010(0/-898 to 0.0c=1.0>0 illoui ill-ui2 it op: 5 56 wet to 0.0001->0615 k 2 =-ui 352 2.5002 2.5000 > . 05106406ieV) occ01s390 380499470E+>-0.0017869ieV) occ=1.474 00264675814E+>00(01 10510eV) occ=1.0>048 329653434E-010(06 12209eV) occ=1.0>0 illoui ill-ui2 it op: 5 56 wet to 0.0001->00 k 2 =-0.0000 2.5002 2.5000 > . 05104102ieV) occ01s380 00264675811E+>-0.0013565ieV) occ=1.473 00264675814E+>00(01 10510eV) occ=1.0>049 329653434E-010(06 12209eV) occ=1.0>0 illoui ill-ui2 it op: 5 56 wet to 0.00010>0 illoui 2 =->06522 2.5002 2.5000 > . 0>01931728is, egy 5. 57003-8.02 992011E+0,b21293805is, egy63.5210046 2.500265-0E+>-b2,b89265 eV) occ=>0022003-8.02 992014E+>00(01 10510eV) occ=1.0>050 329653434E-010(06 12209eV) occ=1.k>0 illoui ill-ui2 it op: 5 56 wet to 0.00010>00 k 2 =-0.7612 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>05V) occ=1.0>0 wet to 0.000 k>0 illoui illoui0 it op: 5 56 wet to 0.00010>00 k 2 =-0. 352 2.5002 2.5000 > . 00 64790is, egy64. 58003-8.02 99201.-00-b27955731ieV) occ=2-165 380499474E+>00(01 10510eV) occ=1.0>05 329653434E-010(0/-898 to 0.0c=1.0>0 illoui illoui0 it op: 5 56 wet to 0.00010>0 illoui 2 =->0-002 2.5002 2.5000 > . -b21453735is, egy-30056003-8.02 992014E+>00(01 10510eV) occ=1.0>05 329653434E-010(06 12209eV) occ=1.0>0 illoui illoui0 it op: 5 56 wet to 0.0001->00 k 2 =-0. 0008 2.5002 2.5000 > . 04049788is, egy11.020 380499470E+>0>08027423ieV) occ02.184003-8.02 992011E+0=ui1337651is, egy-30610003-8.02 992014E+>00(01 10510eV) occ=1.0>054 329653434E-010(06 12209eV) occ=1.0>0 illouin zone s0 it op: 5 56 wet to 0.0001->0615 k 2 =-ui0000 2.5002 2.5000 > . 05104087ieV) occ01s380 00264675811E+>-0.0013563ieV) occ=1.473 00264675814E+>00(01 10510eV) occ=1.0>055 329653434E-010(06 12209eV) occ=1.k>0 ill0>0 illoui0 it op: 5 56 wet to 0.00010>0022 -k 2 =e s0 it 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>056) occ=1.0>0 wet to 0.000 k>0 illoui2 illoui0 it op: 5 56 wet to 0.00010>00 k =->0-002 2.5002 2.5000 > . -b21453734is, egy-30056003-8.02 992014E+>00(01 10510eV) occ=1.0>057 329653434E-010(0/-898 to 0.0c=1.0>0 illoui2 illoui0 it op: 5 56 wet to 0.00010>00 k =-0. 0008 2.5002 2.5000 > . e s-827482is, egy1ui415 00264675811E+>e s-826 7is, egy1ui413 00264675811E+01112b89997is, egy-6.504 00264675814E+>00(01 10510eV) occ=1.0>058 329653434E-010(06 12209eV) occ=1.0>0 illoui2 illoui0 it op: 5 56 wet to 0.0001->00 k =-ui0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>059 329653434E-010(06 12209eV) occ=1.0>0 ill-ui2 illoui0 it op: 5 56 wet to 0.00010>00 -k = 0.0 it 2.5002 2.5000 > . 01851010is, egy-5i 3: 402413134E+>00(01 10510eV) occ=1.0>060 329653434E-010(06 12209eV) occ=1.k>0 ill-ui2 illoui0 it op: 5 56 wet to 0.00010>0768ll-uin6 =-ui0000 2.5002 2.5000 > . 05104089ieV) occ01s380 00264675811E+>-0.0013543ieV) occ=1.473 00264675814E+>00(01 10510eV) occ=1.0>06V) occ=1.0>0 wet to 0.000 k>0 illoui0 illoui0 it op: 5 56 wet to 0.00010>0615 k 0 zon-0. 0008 2.5002 2.5000 > . 04049793is, egy11.020 380499470E+>0>08027436ieV) occ02.184003-8.02 992011E+0=ui1337649is, egy-30610003-8.02 992014E+>00(01 10510eV) occ=1.0>06 329653434E-010(0/-898 to 0.0c=1.0>0 illoui0 illoui0 it op: 5 56 wet to 0.00010>00 k 0 zon-0.0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>06 329653434E-010806 12209eV) occ=1.0>0 illoui0 illoui0 it op: 5 56 wet to 0.00010>0 illoui0 illoui0 it 2.5002 2.5000 > . -b22941168is, egy-80263 00264675814ET ofseBANDt o 1051111111111111=65491is,2== === S=== Conta11111o 1 3334E= =EEEui0 iiiiiiiiiiiiiis, 0= to 0.0EEEui0 iiiiiiiiiiiiiis, 0= = = Writing Crysofslographic Inform11o 1 File:./perm5/diamondfcc555.opt.cif-0E+- cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm5/diamondfcc.movecs== == Timing 334 cput16((== seconds-0Eprologu ct1nn:1/-187:38is,1 EEma== loopct1nn:1/-1 i 2is,1 EEepilogu ct1nn:1/-364945is, s ofselectt1nn:1/-340265is,1 EEcput16(/0000nn:1/-0 663ieV) ( 26 eval1015o 1s, 11 linesearches) ==T16((0pent doing s ofselectt11110000 EEFFTs nn:1/-752181ieV) ,b2289300 eV dot products nn:1/-309807is, 1/-119156i-,1 EEgeodesic nn:1/-188327is, 1/-724333 eV ffm_dgemm nn:1/-iiiiiiis, :1/-iiiiiiis, fmf_dgemm nn:1/-iiiiiiis, :1/-iiiiiiis, m_diag 1fsize nn:1/-iiiiiiis, :1/-iiiiiiis, E+- m_tredq nn:1/-iiiiiiis, :1/-iiiiiiis, E+- m_getdiags nn:1/-iiiiiiis, :1/-iiiiiiis, E+- m_tqliq nn:1/-iiiiiiis, :1/-iiiiiiis, E+- m_965srt nn:1/-iiiiiiis, :1/-iiiiiiis, exchange corre015o 10 nn:1/-909622ieV) ,b2349855 eV lo5500pseudopotentials nn:1/-140905 eV30326541944 eV54EEnon-lo5500pseudopotentials nn:1/-705249ieV) ,b2271250 eV al potentials nn:1/-235462ieV2:1/-905624 eV4 exc-corrocceracto 10 nn:1/-286508ieV2:1/-110195 eV3 1100ructure factors nn:1/-011 iieV2:1/-158154ieV3 11phase factors nn:1/-iiiiiiis, :1/-iiiiiiis, masking and packing nn:1/-748872ieV) ,b2288028 eV queu fft nn:1/-578193is, ,b2222b82i-,1 EEqueu fft (seS. V) nn:1/-334029is, 1/-128626i-,1 EEqueu fft (message passing)nn:1/-216244is, 1/-831706ieV HFX potential nn:1/-iiiiiiis, :1/-iiiiiiis, qmmm LJ nn:1/-iiiiiiis, :1/-iiiiiiis, qmmm residual Q nn:1/-iiiiiiis, :1/-iiiiiiis, -.-0034E807JOB COMPLET= ddddd* tolerance ok. i53gaion ert Line search: -.-0030000=E4675 grad==1.2DeV5 hessl0>0askfnc 611cutoff= 35i illff437s8150 eV)e wet to 0.0001iiiiiis, :1/-iiiiiiis, masking aHbctoketil(rewlff437s i6idual Q petdicrm5/:1/-iiiiiiis, m75 0..........077 eV54EEEEEE22222Sf434 it op: ......077 eV54EE "geometry"0 ia274is, eg1is,3450 002641 010>0 ia328is, e23555wet5 02.042 010>0 ia100 eV6,3450 b=0 eV6,3450 c100 eV6,3450 10>0 ialmas=0 it.948 bets=0 it.948 gamms=0 it.94910>0 iomega100 e, 1 0 ib256is, eg1is,1.850is, eg1i010>0 ib356is, 543is, 543is,1.628i01010>0 iAtomemmM 0 illousampl hif oEEmz cif-0E+ *0askfnc lldown3 cc04.ni a/-put1data illdown3 cc04.ni c04.ni icc=1.ioun ZllouV87nd pado ame:match! 0 ibound== ui 2ii nforEpriodemm (veos1 33E) == =t1 10510elect oooooooo=34E8tremrm5) == =t1o5500ps-udopotential= PBE96 (White t Bird) c4 iiii./izentia 33elem pa/-volvtd in thpocluff4rl10>0 i1:5C50315udopocexcg :is,225lmax=2 315udmmc=1.0 :5P4 iiii./izm5/dJ.Phys.Ceem., vol10 i, c4g 6100) Hamms3 psp 315tentils typ d* to 315highest 00pa5or5udmpllont d* t2 315 pots usm5 d* t2 315re500space al potrojec loui4 315uer taform11o80046 2.85046 2.850 electr 1cexcg :i551o 1 elatomemmudmplsi l10>0 C d* 2 l(re500space)= s ofselect o 1051111111 lect o11=65491is,2l (fouri0sp23i+01/(re500space.-00326 louect o 10511191is lect o11=65491i91is (fouri0sp23i+01/ suEprs== l10>0 ilattice:5555a174is,s,29y1222.3 002642 010>0 iiiiiiiiiiiiia274is, eg2is,s,6x4E 002642 010>0 iiiiiiiiiiiiia374is,1.3 02.3 03.859 010>0 ireciesi p:1b174is,1.5353-8.0eg1is, 543i010>0 iiiiiiiiiiiiib256is, 2 85551.850is, 543i010>0 iiiiiiiiiiiiib374is, egy13, eg1is,1.628i0110>0 ilattice:5555a=is,s,6x4E 0 b=0 es,6x4E 0 c100 s,6x410>0 iiiiiiiiialmas=0 it.948 bets=0 it.948 gamms=0 it.94910>0 ivolume :55555557s,6) == =t1wald :E=== l5uer rad us5491i3111 lt it op: madelung1iii79174689110bc=1.0>0 illol10>0 ire500spaceilloui0 il loui0it op: : 5 56 wet ks k 2 =-0. 352 2. 352>, k61is, egyl7.6540yl9- 04 992op: : 5 56 wet ks k 2 =e s0000 2.5002>, k61is, 0gyl9- 040yl9- 02 992op: : 5 56 wet ks k 0 2 =e s0000 2.5002>, k61is, egy69- 04003-8.043492op: : 5 56 wet ks k 2 =-ui0000 2.5002>, k61is, 61469- 04003-8.02 992op: : 5 56 wet ks k 2 =-0. 352 2. 352>, k61is434E-169- 04003-8.065192op: : 5 56 wet ks k = 0.7612 2.5002>, k61is, 46 = 0.765l9- 02 992op: : 5 56 wet ks k = 0.6522 2.5002>, k61is, 153 = 0.7603-8.02 492op: : 5 56 wet ks k 0 2 =e s6522 2.5002>, k61is, egy1ui645 0022 992op: : 5 56 wet ks k = 0.6522 2.5002>, k61is, egyl9- 06 00265192op: : 5 56 wet ks -k = 0.7612 2.5002>, k61is- egyl7.210 380092op: : 5 56 wet ks k = 0.0522 2.5002>, k61is, 61469- 00522 2.5 492op: : 5 56 wet ks k illoui7612 2.5002>, k61is, egyl7.650gyl9- 04 992op: : 5 56 wet ks .650gyl9- 07612 2.5002>, k61is, 0gyl9- 07612 2.65192op: : 5 56 wet ks -k illoui7612 2.5002>, k61is- egyl7.650gyl9- 080092op: : 5 56 wet ks k = 0.0522 -2.5002>, k61is, 61469- 00522 -0264675op: : 5 56 wet ks k =-0.6522 2.5002>, k61is, egyl7.906003-8.02 992op: : 5 56 wet ks k ill-0.6522 2.5002>, k61is, egy67.210 380192op: : 5 56 wet ks k 0 ill-0.6522 2.5002>, k61is, 153 =-210 380092op: : 5 56 wet ks k =-0.0092 2.5002>, k61is, 15y69-788003-8.02 992op: : 5 56 wet ks k = 0.0092 2.5002>, k61is, egyl7.210 380992op: : 5 56 wet ks k 2 =e s6522 2.5002>, k61is, E-169- 04003-8.065192op: : 5 56 wet ks k 2 =e s7612 2.5002>, k61is, 61469- 04003-8.080092op: : 5 56 wet ks k 0 2 =e s0000 -2.5002>, k61is- egyl7.653 00264675op: : 5 56 wet ks k =-0.0000 -2.5002>, k61is, 0gyl9- 0402 380992op: : 5 56 wet ks k 2 =-0.0000 -2.5002>, k61is, egy69-790 380992op: : 5 56 wet ks k 2 =e s-002 2.5002>, k61is, egyl7.6540yl98.02 992op: : 5 56 wet ks k =-0.0000 2.5002>, k61is, 0gyl9- 0402 2.50026op: : 5 56 wet ks k 0 2 =e s0000 2.5002>, k61is, egy69- 04003-8.010892op: : 5 56 wet ks k 2 =-ui0000 2.5002>, k61is, 61469- 04003-8.04 992op: : 5 56 wet ks k 2 =-0. 352 2.5002>, k61is, E-169- 04003-8.02 992op: : 5 56 wet ks k = 0.0 it 2.5002>, k61is, 46 = 0.76 00264675op: : 5 56 wet ks k =-0.0092 2.5002>, k61is, 153 = 0.7603-8.010892op: : 5 56 wet ks k 0 2 =e s0092 2.5002>, k61is, egy1ui645 0024 992op: : 5 56 wet ks k =-0.0092 2.5002>, k61is, egyl9- 06 0022 992op: : 5 56 wet ks k =-0 ill-0.6522>, k61is, egyl7.906003--2.5 492op: : 5 56 wet ks k 0 zone s0000 2.5002>, k61is, 61469- 00522 2.10892op: : 5 56 wet ks k 0 illoui 0008 2.5002>, k61is, egyl7.650gyl9- 04 992op: : 5 56 wet ks k 0gyl9- 07612 2.5002>, k61is, 0gyl9- 00gyl9- 02 992op: : 5 56 wet ks k = 0.0 ill-0.6522>, k61is, egy11.673 00264492op: : 5 56 wet ks k 0 zone s0000 -0.6522>, k61is, 61469- 00522 -022 992op: : 5 56 wet ks k n6 =oui 0008 2.5002>, k61is, egyl7.906003-8.04 992op: : 5 56 wet ks k 2 =oui 0008 2.5002>, k61is, egyl9- 06 00264675op: : 5 56 wet ks k 0 2 =e s0092 -2.5002>, k61is, egy1ui645 00264492op: : 5 56 wet ks k =-0.0000 2.5002>, k61is, 153 = 0.7603--022 992op: : 5 56 wet ks k n6 =-0.0000 2.5002>, k61is, egyl7.210 380499op: : 5 56 wet ks k n6 =oui0000 2.5002>, k61is, E-169- 04003-8.064675op: : 5 56 wet ks k 2 =-ui 352 2.5002>, k61is, 61469- 04003-00264492op: : 5 56 wet ks k 0 2 =e s0000 -2.5002>, k61is, egy69- 04003--022 992op: : 5 56 wet ks k 2 =-ui 352 2.5002>, k61is, 0gyl9- 0402 380499op: : 5 56 wet ks k n6 =-ui 352 2.5002>, k61is, egyl7.906003-8.02 092op: : 5 56 wet ks k = 0.0 zone s0000>, k61is, egyl7.906003-8.064492op: : 5 56 wet ks k =-0.0 zone s0000>, k61is, 0gyl9- 0402 32 992op: : 5 56 wet ks k 0 2 =e s0000 2.0002>, k61is, egy69- 04003--024 992op: : 5 56 wet ks k =-0.0000 2.0002>, k61is, 61469- 04003-0022 992op: : 5 56 wet ks k 2 =e s0 it 2.5002>, k61is, E-169- 04003-8.064675op: : 5 56 wet ks k =->0-002 2.5002>, k61is, 46 = 0.76 32 992op: : 5 56 wet ks k =-0. 0008 2.5002>, k61is, 153 = 0.7603--024 992op: : 5 56 wet ks k 0gyl9- 0 0008 2.5002>, k61is, egy122,48003-8.02 992op: : 5 56 wet ks k =->0-002 2.5002>, k61is, 46y11.673 00264675op: : 5 56 wet ks k 2 =e s-002 2.5002>, k61is, egy69-787003-8.02 992op: : 5 56 wet ks k =->00002 2.5002>, k61is, 61469- 00522 -024 992op: : 5 56 wet ks k 2 =e s0002 2.5002>, k61is, egy122,48003-8.02 992op: : 5 56 w08 ks k 0gyl9- 07612 2.0000>, k61is, 0gyl9- 00gyl9- 00gy0110udmpu o 1 3al eVid l10>0 idensity>0 iuer ta= 7 00gyl9ff6 16x 16x 16oing 1875 0000sing 1875 per taskE) == =t0000fnmm 1iuer ta= 3500gyl9ff6 16x 16x 16oing 745 0000sing 745 per taskE) == =t0000fnmm 2iuer ta= 3500gyl9ff6 16x 16x 16oing 750 0000sing 750 per taskE) == =t0000fnmm 3iuer ta= 3500gyl9ff6 16x 16x 16oing 749 0000sing 749 per taskE) == =t0000fnmm 4iuer ta= 3500gyl9ff6 16x 16x 16oing 736 0000sing 736 per taskE) == =t0000fnmm 5iuer ta= 3500gyl9ff6 16x 16x 16oing 747 0000sing 747 per taskE) == =t0000fnmm 6iuer ta= 3500gyl9ff6 16x 16x 16oing 750 0000sing 750 per taskE) == =t0000fnmm 7iuer ta= 3500gyl9ff6 16x 16x 16oing 734 0000sing 734 per taskE) == =t0000fnmm 8iuer ta= 3500gyl9ff6 16x 16x 16oing 750 0000sing 750 per taskE) == =t0000fnmm 9iuer ta= 3500gyl9ff6 16x 16x 16oing 737 0000sing 737 per taskE) == =t0000fnmm 10iuer ta= 3500gyl9ff6 16x 16x 16oing 737 0000sing 737 per taskE) == =t0000fnmm 11iuer ta= 3500gyl9ff6 16x 16x 16oing 749 0000sing 749 per taskE) == =t0000fnmm 12iuer ta= 3500gyl9ff6 16x 16x 16oing 750 0000sing 750 per taskE) == =t0000fnmm 13iuer ta= 3500gyl9ff6 16x 16x 16oing 745 0000sing 745 per taskE) == =t0000fnmm 14iuer ta= 3500gyl9ff6 16x 16x 16oing 747 0000sing 747 per taskE) == =t0000fnmm 15iuer ta= 3500gyl9ff6 16x 16x 16oing 736 0000sing 736 per taskE) == =t0000fnmm 16iuer ta= 3500gyl9ff6 16x 16x 16oing 736 0000sing 736 per taskE) == =t0000fnmm 17iuer ta= 3500gyl9ff6 16x 16x 16oing 737 0000sing 737 per taskE) == =t0000fnmm 18iuer ta= 3500gyl9ff6 16x 16x 16oing 747 0000sing 747 per taskE) == =t0000fnmm 19iuer ta= 3500gyl9ff6 16x 16x 16oing 747 0000sing 747 per taskE) == =t0000fnmm 20iuer ta= 3500gyl9ff6 16x 16x 16oing 737 0000sing 737 per taskE) == =t0000fnmm 21iuer ta= 3500gyl9ff6 16x 16x 16oing 747 0000sing 747 per taskE) == =t0000fnmm 22iuer ta= 3500gyl9ff6 16x 16x 16oing 737 0000sing 737 per taskE) == =t0000fnmm 23iuer ta= 3500gyl9ff6 16x 16x 16oing 736 0000sing 736 per taskE) == =t0000fnmm 24iuer ta= 3500gyl9ff6 16x 16x 16oing 737 0000sing 737 per taskE) == =t0000fnmm 25iuer ta= 3500gyl9ff6 16x 16x 16oing 747 0000sing 747 per taskE) == =t0000fnmm 26iuer ta= 3500gyl9ff6 16x 16x 16oing 750 0000sing 750 per taskE) == =t0000fnmm 27iuer ta= 3500gyl9ff6 16x 16x 16oing 734 0000sing 734 per taskE) == =t0000fnmm 28iuer ta= 3500gyl9ff6 16x 16x 16oing 750 0000sing 750 per taskE) == =t0000fnmm 29iuer ta= 3500gyl9ff6 16x 16x 16oing 737 0000sing 737 per taskE) == =t0000fnmm 30iuer ta= 3500gyl9ff6 16x 16x 16oing 737 0000sing 737 per taskE) == =t0000fnmm 31iuer ta= 3500gyl9ff6 16x 16x 16oing 734 0000sing 734 per taskE) == =t0000fnmm 32iuer ta= 3500gyl9ff6 16x 16x 16oing 733 0000sing 733 per taskE) == =t0000fnmm 33iuer ta= 3500gyl9ff6 16x 16x 16oing 745 0000sing 745 per taskE) == =t0000fnmm 34iuer ta= 3500gyl9ff6 16x 16x 16oing 750 0000sing 750 per taskE) == =t0000fnmm 35iuer ta= 3500gyl9ff6 16x 16x 16oing 747 0000sing 747 per taskE) == =t0000fnmm 36iuer ta= 3500gyl9ff6 16x 16x 16oing 750 0000sing 750 per taskE) == =t0000fnmm 37iuer ta= 3500gyl9ff6 16x 16x 16oing 745 0000sing 745 per taskE) == =t0000fnmm 38iuer ta= 3500gyl9ff6 16x 16x 16oing 733 0000sing 733 per taskE) == =t0000fnmm 39iuer ta= 3500gyl9ff6 16x 16x 16oing 734 0000sing 734 per taskE) == =t0000fnmm 40iuer ta= 3500gyl9ff6 16x 16x 16oing 747 0000sing 747 per taskE) == =t0000fnmm 41iuer ta= 3500gyl9ff6 16x 16x 16oing 737 0000sing 737 per taskE) == =t0000fnmm 42iuer ta= 3500gyl9ff6 16x 16x 16oing 750 0000sing 750 per taskE) == =t0000fnmm 43iuer ta= 3500gyl9ff6 16x 16x 16oing 734 0000sing 734 per taskE) == =t0000fnmm 44iuer ta= 3500gyl9ff6 16x 16x 16oing 750 0000sing 750 per taskE) == =t0000fnmm 45iuer ta= 3500gyl9ff6 16x 16x 16oing 737 0000sing 737 per taskE) == =t0000fnmm 46iuer ta= 3500gyl9ff6 16x 16x 16oing 737 0000sing 737 per taskE) == =t0000fnmm 47iuer ta= 3500gyl9ff6 16x 16x 16oing 747 0000sing 747 per taskE) == =t0000fnmm 48iuer ta= 3500gyl9ff6 16x 16x 16oing 747 0000sing 747 per taskE) == =t0000fnmm 49iuer ta= 3500gyl9ff6 16x 16x 16oing 737 0000sing 737 per taskE) == =t0000fnmm 50iuer ta= 3500gyl9ff6 16x 16x 16oing 736 0000sing 736 per taskE) == =t0000fnmm 51iuer ta= 3500gyl9ff6 16x 16x 16oing 749 0000sing 749 per taskE) == =t0000fnmm 52iuer ta= 3500gyl9ff6 16x 16x 16oing 750 0000sing 750 per taskE) == =t0000fnmm 53iuer ta= 3500gyl9ff6 16x 16x 16oing 745 0000sing 745 per taskE) == =t0000fnmm 54iuer ta= 3500gyl9ff6 16x 16x 16oing 747 0000sing 747 per taskE) == =t0000fnmm 55iuer ta= 3500gyl9ff6 16x 16x 16oing 736 0000sing 736 per taskE) == =t0000fnmm 56iuer ta= 3500gyl9ff6 16x 16x 16oing 750 0000sing 750 per taskE) == =t0000fnmm 57iuer ta= 3500gyl9ff6 16x 16x 16oing 745 0000sing 745 per taskE) == =t0000fnmm 58iuer ta= 3500gyl9ff6 16x 16x 16oing 733 0000sing 733 per taskE) == =t0000fnmm 59iuer ta= 3500gyl9ff6 16x 16x 16oing 734 0000sing 734 per taskE) == =t0000fnmm 60iuer ta= 3500gyl9ff6 16x 16x 16oing 747 0000sing 747 per taskE) == =t0000fnmm 61iuer ta= 3500gyl9ff6 16x 16x 16oing 745 0000sing 745 per taskE) == =t0000fnmm 62iuer ta= 3500gyl9ff6 16x 16x 16oing 733 0000sing 733 per taskE) == =t0000fnmm 63iuer ta= 3500gyl9ff6 16x 16x 16oing 725 0000sing 725 per taskE) techni pot4 iiii./4l10>0 i1nn:1ff437ssssss5.80sssssficticious ques549400000.o tolerance=.1iiis,6 (:1/-iie pa0.1iiis,6 (densityE) == =tmaximum ifact n7ssss10gyl675810 in1/-ss10g34 c/-s000 =E= 0askfnc ifaceeeeeeeeeeeeE 0askfnc 0..........cc04.ni 4.ni a :E===rypaceresul 3 cc04.ni c04.ni il(re500space)= s ofselect o 10511111110gyl911=65491is,2l0gyl6re po23i+01/ 1ieV) ,b22= =EEEui0750 600224(46 =E570 41/1 3) 1ieV) .-00326503156ynn:1/-7356003-3-8.02 9920 1.0>0 40/)= s of) exc-corr22= , E570466046 2.5002658.04>0 6 40/)= s of) exc-udop22= =E358462423-8.014(46 =E89676 40/)= s of) 00ructur22= =EE1191743 324(46 =E644 31/1 3) K.S. kinetic2= , 823578385-8.02 9920 1.2058 31/)= s of) K.S. V_l22= =EE5525406 424(46 =E38814 31/)= s of) K.S. V_nl2= =EE02204559-8.02 9920=1.0>557is, /)= s of) K.S. V_Hxc-2= =E466 43 414(46 =E11114 31/)= s of) K.S. V_so2= , 0000000000 2.5002658.000000 2.5/)= s of) Vissag Coefficiont ^2> =E223 59885 31) occ=1.0>0 illoui0 illoui0 t op: 5 56 wet to 0.00010>00 k 2 =-0. 352 2.5002 2.5000 > . 04049793is, egy11.023761 002646758149+00>05104089ieV) occ01s02375 002646758119+00>05104089ieV) occ01s78965 0.02 992014E+01112527565is, egy=1.0>4943-8.02 992434E003263519634ieV) occ=1.0>0 illoui0 illoui0 t op: 5 56 wet to 0.00010>0 illoui 2 =->0-002 2.5002 2.5000 > . 00(01 10510eV) occ1/-776603-8.02 992014E0>00(01 10510eV) occ=1.046303-8.02 992434E803263519634ieV) occ=1.0>0 illoui0 illoui0 t op: 5 56 wet to 0.0001->00 k 2 =-0. 0008 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>0 illoui0 illoui0 t op: 5 56 wet to 0.0001->0615 k 2 =-ui0000 2.5002 2.5000 > . 0 illoui0 illoui0 t op: 5 56 wet to 0.00010>0022 k 2 =-0. 352 2. 352 2.5000 > . -b22941168is, egy-80266046-8.02 992011E-010(0/-898 to occ0ui901301 329653,1.300-b21453540is, egy-ui957745 occ=1.0>0 5+0->01851010is, occ=1.0>0 illoui0 illoui0 t op: 5 56 wet to 0.00010>00 k =->0-002 2.5002 2.5000 > . 00(01 10510eV) occ1/-77660398.02 992014E0>00(01 10510eV) occ=1.04630818.02 992434E803263519634ieV) occ=1.0>0 illoui0 illoui0 t op: 5 56 wet to 0.00010>00 k =-0. 0008 2.5002 2.5000 > . 0 illoui0 illoui0 t op: 5 56 wet to 0.0001->00 k =-ui0000 2. 352 2.5000 > . -0.0013543ieV) occ=1.817 00264675470E101112527565is, egy1/-777141 00264675814E+0=ui1337649is, egy=1.04604638.02 992434E-010806 12209eV) occ=1.0>0 illoui0 illoui0 t op: 5 56 wet to 0.00010>00 k = 0.6522 2.5002 2.5000 > . 0 40241315E22010(06 12209eV) egy-6.127841 0026467583.4701112527565is, egy=1.303943 occ=1.0>0 e+01112527368is, occ=1.0>0 illoui0 illoui0 1t op: 5 56 wet to 0.00010>0768ll-k = 0.7612 2.5002 2.5000 > . 002823 32965383.4+>00(01 10510eV) occ=1.0>05766occ=1.0>0 e wet to 0.000 k>0 illoui illoui0 1t op: 5 56 wet to 0.00010>0615 k 0 zon-0. 0008 2.5002 2.5000 > . 00(01 10510eV) occ=1.0>0 illoui0 illoui0 1t op: 5 56 wet to 0.00010>00 k 0 zon-0.0000 2.5002 2.5000 > . -0.0013543ieV) occ=1.817 5 380499470E+0->01851010is, egy-5i77714 402413114E+0=ui1337649is, egy=1.04604738.02 992434E-010806 12209eV) occ=1.0>0 illoui0 illoui0 1t op: 5 56 wet to 0.0001->00 k 2 =-0.0000 2.5002 2.5000 > . -b22941168is, egy-807931250 eV2 992014E+>00(01 10510eV) occ=1.0>4524100264675434E wet to 0.000 k>0 illoui2 illoui0 1t op: 5 56 wet to 0.0001->0615 k 2 =-ui0000 2.5002 2.5000 > . 00(01 10510eV) occ=1.550523-8cc=1.0>0 9 wet to 0.000 k>0 illoui illoui0 1t op: 5 56 wet to 0.00010>00 k =->00gyl9-2.5002 2.5000 > . 00(01 10510eV) occ0ui954525 329653,1.5001112527565is, egy1/-34 467 329653,1193 wet to 0.000 k>0 illoui2 illoui0 1t op: 5 56 wet to 0.00010>0022 -k 2 =e s 0008 2.5002 2.5000 > . 0 illoui0 illoui0 1t op: 5 56 wet to 0.00010>00 k =e s 0008 2.5002 2.5000 > . 0 e+01112527368is, occ=1.0>0 illoui0 illoui0 1t op: 5 56 wet to 0.0001->00 k =e s 0008 2.5002 2.5000 > . 00(01 10510eV) occ=1.55053708cc=1.0>0 9 wet to 0.000 k>0 illoui illoui0 1t op: 5 56 wet to 0.00010>0 illoui 2 =->02gyl9-2.5002 2.5000 > . 0 E-010(06 12209eV) occ=1.0>0 illoui2 illoui0 2t op: 5 56 wet to 0.00010>0768ll-uin6 =->02gyl9-2.5002 2.5000 > . 00282375 32965383.4+>00(01 10510eV) occ=1.0>05773occ=1.0>0 e wet to 0.000 k>0 illoui illoui0 2t op: 5 56 wet to 0.00010>0615 k 0 zon k 2 =-0. 352 2.5000 > . -b22941168is, egy-80266044 002646758112301112527565is, egy1/-50i2802 329653,1.300-b21453540is, egy-ui9577435occ=1.0>0 5+0->01851010is, occ=1.0>0 illoui0 illoui0 2t op: 5 56 wet to 0.00010>00 k 0 zon k 2 =-0. 352 2.5000 > . 002823 8 32965383.4+>00(01 10510eV) occ=1.0>05663occ=1.0>0 e wet to 0.000 k>0 illoui illoui0 2t op: 5 56 wet to 0.0001->00 k 2 =-0. 0008-2.5002 2.5000 > . 00(01 10510eV) occ0ui9545533 329653,1.5001112527565is, egy1/-34 553 329653,1193 wet to 0.000 k>0 illoui2 illoui0 2t op: 5 56 wet to 0.0001->0615 0.7612 2.500l9-2.5002 2.5000 > . 0028237 32965383.4+>00(01 10510eV) occ=1.0>05650occ=1.0>0 e wet to 0.000 k>0 illoui illoui0 2t op: 5 56 wet to 0.00010>00 k =->0500l9-2.5002 2.5000 > . -b22941168is, egy-80266048-8.02 992011E-010(0/-898 to occ0ui901306 329653,1.300-b21453540is, egy-ui957747 3296534 5+0->01851010is, occ=1.0>0 illoui0 illoui0 2t op: 5 56 wet to 0.00010>00 k =->0n6 =->02gy2 2.5000 > . 00(01 10510eV) occ1/-77660328.02 992074E0>00(01 10510eV) occ=1.046306-8.02 992434E803263519634ieV) occ=1.0>0 illoui0 illoui0 2t op: 5 56 wet to 0.00010>00 k =-0.n6 =->02gy2 2.5000 > . 0 illoui0 illoui0 2t op: 5 56 wet to 0.0001->00 k =-uin6 =->02gy2 2.5000 > . -0.0013543ieV) occ=1.817 380499470E101112527565is, egy1/-77714098.02 992014E+0=ui1337649is, egy=1.046046-8.02 992434E-010806 12209eV) occ=1.0>0 illoui0 illoui0 2t op: 5 56 wet to 0.00010>00 k = 0.n6 =->02gy2 2.5000 > . 0 e+01112527368is, occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>0768ll-k = 0.n6 =->02gy2 2.5000 > . 00282377 32965383.4+>00(01 10510eV) occ=1.0>05570occ=1.0>0 e wet to 0.000 k>0 illoui illoui0 3t op: 5 56 wet to 0.00010>0615 k 0 zon-0.26 =->02gy2 2.5000 > . 0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>00 k 0 zon-0.26 =->02gy2 2.5000 > . 00(01 10510eV) occ122,4226798.02 992011E0>00(01 10510eV) occ1223208 3-8.02 99208.73>-b22941168is, egy=1.0>3383 329653434E951112527565is, occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.0001->00 k 2 =-0.26 =->02gy2 2.5000 > . e s-827482is, egy1ui489278 0026467581459>00(01 10510eV) occ1/-38i2829002646758143703265682911ieV) occ01s388097 00264675811300-b21453540is, egy-ui23060 00264675434E+0=ui1337649is, occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.0001->0615 k 2 =-ui26 =->02gy2 2.5000 > . 0 illoui2 illoui0 3t op: 5 56 wet to 0.00010>00 k = k 2 =->02gy2 2.5000 > . 0 E-010(06 12209eV) occ=1.0>0 illoui2 illoui0 3t op: 5 56 wet to 0.00010>00 k =->006 =->02gy2 2.5000 > . -0.0013543ieV) occ=1.817 5 380499470E+0->01851010is, egy-5i77714 402413114E+0=ui1337649is, egy=1.04604748.02 992434E-010806 12209eV) occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>00 k =-0.06 =->02gy2 2.5000 > . e s-827482is, egy1ui489273-8.02 99281459>00(01 10510eV) occ1/-38i28 002646758113703265682911ieV) occ01s38809 380499811300-b21453540is, egy-ui23060 700264675434E+0=ui1337649is, occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.0001->00 k =-ui06 =->02gy2 2.5000 > . 02 992011E+0,b23293782is, egy68.4>05546 38049901129 wet to egy68.4>05527 38049901129 wet to egy68.32149798.02 99208-578-b22941168is, egy=1.0>32905 402413434E903263519634ieV) occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>0 illoui 2 =->00 2 =->02gy2 2.5000 > . 0 illoui2 illoui0 4t op: 5 56 wet to 0.00010>0768ll-uin6 =->00 2 =->02gy2 2.5000 > . 00(01 10510eV) occ=1.55053128cc=1.0>0 9 wet to 0.000 k>0 illoui illoui0 4t op: 5 56 wet to 0.00010>0615 k 0 zon k 26 =->02gy2 2.5000 > . 0 e+01112527368is, occ=1.0>0 illoui0 illoui0 4t op: 5 56 wet to 0.00010>00 k 0 zon k 26 =->02gy2 2.5000 > . 0 illoui2 illoui0 4t op: 5 56 wet to 0.0001->00 k 2 =-0.26 =->02gy2 2.5000 > . 0 illoui2 illoui0 4t op: 5 56 wet to 0.0001->0615 0.7612 2. 2 =->02gy2 2.5000 > . 0 illoui2 illoui0 4t op: 5 56 wet to 0.00010>00 k =->0 2 =->02gy2 2.5000 > . 0 e+01112527368is, occ=1.0>0 illoui0 illoui0 4t op: 5 56 wet to 0.00010>0022 -k 2 =e sn6 =->02gy2 2.5000 > . 0028237 0026467583.4+>00(01 10510eV) occ=1.0>05590occ=1.0>0 e wet to 0.000 k>0 illoui illoui0 4t op: 5 56 wet to 0.00010>00 k = 0.n6 =->02gy2 2.5000 > . 0 E-010(06 12209eV) occ=1.0>0 illoui2 illoui0 4t op: 5 56 wet to 0.0001->00 k =-uin6 =->02gy2 2.5000 > . 00(01 10510eV) occ=1.5505407 3296530 9 wet to 0.000 k>0 illoui illoui0 4t op: 5 56 wet to 0.00010>0 illoui 2 =->0n6 =->02gy2 2.5000 > . 0 e+01112527368is, occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.00010>0768ll-uin6 =->0n6 =->02gy2 2.5000 > . 0 illoui0 illoui0 5t op: 5 56 wet to 0.00010>00 k 2 =-0. 352 2.0gy2 2.5000 > . 014E+>00(01 10510eV) occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.00010>0 illoui 2 =->0-002 2.0gy2 2.5000 > . -0.0013543ieV) occ=1.817 9 00264675070E101112527565is, egy1/-777140 402413114E+0=ui1337649is, egy=1.046046100264675434E-01112527368is, occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.0001->00 k 2 =-0. 0008 2.0gy2 2.5000 > . 04049793is, egy11.023312-8.02 99281197010(0/-898 to egyl7.02320280026467581197>-b22941168is, egy-80793189-8 329653,14E+>00(01 10510eV) occ=1.0>4524-8.02 992434E wet to 0.000 k>0 illoui2 illoui0 5t op: 5 56 wet to 0.0001->0615 k 2 =-ui0000 2.0gy2 2.5000 > . 00(01 10510eV) occ=1.5505481 3296530 9 wet to 0.000 k>0 illoui illoui0 5t op: 5 56 wet to 0.00010>00 k = k -002 2.0gy2 2.5000 > . 00(01 10510eV) occ0ui9545685 329653,1.5001112527565is, egy1/-34 629 329653,1193 wet to 0.000 k>0 illoui2 illoui0 5t op: 5 56 wet to 0.00010>00 k =->0-002 2.0gy2 2.5000 > . -0.0013543ieV) occ=1.817 9 00264675070E101112527565is, egy1/-7771404 402413114E+0=ui1337649is, egy=1.0460458 329653434E-01112527368is, occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.00010>00 k =-0. 0008 2.0gy2 2.5000 > . e s-827482is, egy1ui489280 40241381459>00(01 10510eV) occ1/-38i2818002646758113703265682911ieV) occ01s388096 402413814300-b21453540is, egy-ui23060798.02 992434E+0=ui1337649is, occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.0001->00 k =-ui0000 2.0gy2 2.5000 > . 05566 38049901129 wet to egy68.4>05517 38049901129 wet to egy68.321497000264675070578-b22941168is, egy=1.0>329068.02 992434E903263519634ieV) occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.00010>0 illoui 2 =->0-002 2.0gy2 2.5000 > . 0 illoui2 illoui0 6t op: 5 56 wet to 0.00010>0768ll-uin6 =->0-002 2.0gy2 2.5000 > . ,1.30>00(01 10510eV) occ=1.5505417 3296530 9 wet to 0.000 k>0 illoui illoui0 6t op: 5 56 wet to 0.00010>0615 k 0 zon-0. 0008 2.0gy2 2.5000 > . 04049793is, egy11.02331398.02 99281197010(0/-898 to egyl7.02320010026467581197>-b22941168is, egy-807931930 eV2 992014E+>00(01 10510eV) occ=1.0>452428.02 992434E wet to 0.000 k>0 illoui2 illoui0 6t op: 5 56 wet to 0.00010>00 k 0 zon-0.0000 2.0gy2 2.5000 > . 0555-8.02 99201129 wet to egy68.4>05521 38049901129 wet to egy68.321497800264675070578-b22941168is, egy=1.0>32905 402413434E903263519634ieV) occ=1.0>0 illoui0 illoui0 6t op: 5 56 w08 to 0.0001->00 k =-ui0000 2.0gy2 2.5000 > . =EEEui0750 600220 === Sct oConta to 0 c0 il(n7sss2.0gyyyyyyyyyyyyy8.020l(n,59762sss2.0gyyyyyyyyyyyyy8.020l(0 ======================== == = diont ctera5o 1 33= ======================== Trans5o 1 33force removed:46750s2.0gyyy750s2.0gyyy750s2.0gyyy) 0..........cc04.ni 4.ni a I 33 = dionts 3 cc04.ni c04.ni iI 33Posi :0........1 C....6750s2.0gyyy750s2.0gyyy750s2.0gyyy ) - fixed0........2 C....6750s1.305gy12201430519750s2.905g9 ) - fixed0.I 33Force :0........1 C....6750s2.0gyyy750s2.0gyyy750s2.0gyyy )0........2 C....6750s2.0gyyy750s2.0gyyy750s2.0gyyy )0........C.O.M..6750s2.0gyyy750s2.0gyyy750s2.0gyyy )0........ 3 cc04.ni c04.ni 0........ |F|..... 3sss2.0gyyyy8.020........ |F|/nctur23sss2.0gyyyy8.020........ max|Fatom|3sss2.0gyyyy8.029653,11yyyeV/Angstrom) 0.pseudopotontsag is not correctly3formatted: .C.cpp2 il(pseudopotontsag is not correctly3formatted-bad bc=1.iou illo: .C.cpp2 il(G= 18.01 au0........ ....... 3 -.38 0023 Mbar0........ ....... 3 -.38 0025 GPa0........ ....... 3 -.38y8.09 atm 0 ====================== ==Stress ctera5o 1 33= ====================== 0..........cc04.ni 4.ni acoulomb 3 cc04.ni c04.0......S23ss653,02.078,y1228.003923750s2.0gy13 )0........ .6750s2.0gy2375002.06749 50s2.0gy237)0........ .6750s2.017 750s2.017 75002.08285 )0........ 3 cc04.ni c04.ni 0........ |S|..... =l7.1435y8.020........ pressure 3 -.761 329au0........ ....... 3 -.224 32 Mbar0........ ....... 3 -.224 34 GPa0........ ....... 3 -.2210028 atm 0 ====================== ==Stress ctera5o 1 33= ====================== 0..........cc04.ni 4.ni alo po3 cc04.ni c04.0......S23ss653,s2.0503775002.0260175002.000557)0........ .675002.00096 53,11y431475002.000957)0........ .675002.0183975002.01839750s2.05362 )0........ 3 cc04.ni c04.ni 0........ |S|..... =l7.92E90 320........ pressure 3 0.4+> 329au0........ ....... 3 7.144 32 Mbar0........ ....... 3 7.144 34 GPa0........ ....... 3 7.1420028 atm 0 ====================== ==Stress ctera5o 1 33= ====================== 0..........cc04.ni 4.ni anonlo po3 cc04.ni c04.0......S23ss653,s2.0485075002.0243075002.000037)0........ .675002.00006 53,11y419875002.00006 )0........ .675002.0171975002.01719750s2.05146 )0........ 3 cc04.ni c04.ni 0........ |S|..... =l7.8912 320........ pressure 3 0.473occ=1au0........ ....... 3 7.1398.02 Mbar0........ ....... 3 7.1398.04 GPa0........ ....... 3 7.1370028 atm 0 ====================== ==Stress ctera5o 1 33= ====================== 0..........cc04.ni 4.ni axc1o3 cc04.ni c04.0......S23ss653,s2.2717775002.1359775002.000057)0........ .675002.00009750s2.234003-802.000097)0........ .675002.0961475002.09614750l7.65828 )0........ 3 cc04.ni c04.ni 0........ |S|..... =l7.499>18.020........ pressure 3 ui7658.029au0........ ....... 3 7.7808.02 Mbar0........ ....... 3 7.7808.04 GPa0........ ....... 3 7.7700028 atm 0 ====================== ==Stress ctera5o 1 33= ====================== 0..........cc04.ni 4.ni axco3 cc04.ni c04.0......S23ss653,s2.2717775002.1359775002.000057)0........ .675002.00009750s2.234003-802.000097)0........ .675002.0961475002.09614750l7.65828 )0........ 3 cc04.ni c04.ni 0........ |S|..... =l7.499>18.020........ pressure 3 ui7658.029au0........ ....... 3 7.7808.02 Mbar0........ ....... 3 7.7808.04 GPa0........ ....... 3 7.7700028 atm 0 ====================== ==Stress ctera5o 1 33= ====================== 0..........cc04.ni 4.ni aewaldo3 cc04.ni c04.0......S23ss653,s11y497075002.5244 750l7.0gy257)0........ .6750,11yyy45750,1190929 50s2.0gy447)0........ .675002.3708675002.3708553,s1111328 )0........ 3 cc04.ni c04.ni 0........ |S|..... =l7.192E38.010........ pressure 3 =EE028.01 au0........ ....... 3 k eg10023 Mbar0........ ....... 3 k eg10025 GPa0........ ....... 3 1.0978.09 atm 0 ====================== ==Stress ctera5o 1 33= ====================== 0..........cc04.ni 4.ni a1ieV) g= diont 3 cc04.ni c04.0......S23ss653,s2.0005775002.0000 750l7.0gy16 )0........ .6750l7.0gy27750l7.0gy63750l7.0gy277)0........ .675002.0000475002.00004750 2.000557)0........ 3 cc04.ni c04.ni 0........ |S|..... =l7.10995 320........ pressure 3 =E58600231au0........ ....... 3 7.17 00264Mbar0........ ....... 3 7.17 00224GPa0........ ....... 3 7.1700026 atm 0 , E53050 eV2 1/-35297 320..queurrfft ^2>, 59789-8.02 l7.2270-0 320..queurrfft (sessag) ^2>, 3454378.02 l7.127940occ=0..queurrfft (message passing)nn:1/-22407800264l7.82991 320..HFXrpotontsag nn:1/-0gyyyy8.029s2.0gyyyy8.020..qmmm LJ nn:1/-0gyyyy8.029s2.0gyyyy8.020..qmmm residuag Q nn:1/-0gyyyy8.029s2.0gyyyy8.020.0.....e seaJOB COMPLET0511111675 grad==1.2DeV5 hes9l0>0askfnc ..Sf43 E 0 illousampling for optimizing cryseV)s,7*0..........*..slabs,7and polymers.ttDevelop===by Eric J. Bylaska....*0..........*.., Edoardo Apra,7and Patrick Nicholseeeeeeeeeeee.......*0..........*................ ..........*0..........**********************************************************0.....e seaJOB TEo 1051111111675 grad==1.2DeV5 hes9l0>0askfnc .......... rinput data 0.Bc=1.iou ZllouVec ors do not match! il(pseudopotontsag is not correctly3formatted: .C.cpp..... .......... il(pseudopotontsag is not correctly3formatted---bad bc=1.iou illo: .C.cpp..... .......... il(G= , 591838occ5.675 3999990021) ........- error(afi./)3sss2.8881780-15.675 4gyyyy8.01) Warning - OrthogonV)izo 1 3 performed,lect ,illo: 1 14 ........- error(before)=>, 5938860025.675 3999990021) ........- error(afi./)3sss2.1776360-14.675 4gyyyy8.01) Warning - OrthogonV)izo 1 3 performed,lect ,illo: 1 18 ........- error(before)=>, 593887occ5.675 3999990021) ........- error(afi./)3sss2.8881780-15.675 4gyyyy8.01) Warning - OrthogonV)izo 1 3 performed,lect ,illo: 1 19 ........- error(before)=>, 593855occ5.675 3999990021) ........- error(afi./)3sss2.0gyyyy8.029675 4gyyyy8.01) Warning - OrthogonV)izo 1 3 performed,lect ,illo: 1 21 ........- error(before)=>, 5918360025.675 3999990021) ........- error(afi./)3sss2.1776360-14.675 4gyyyy8.01) Warning - OrthogonV)izo 1 3 performed,lect ,illo: 1 25 ........- error(before)=>, 5918390025.675 3999990021) ........- error(afi./)3sss2.444089oc14.675 4gyyyy8.01) Warning - OrthogonV)izo 1 3 performed,lect ,illo: 1 33 ........- error(before)=>, 715440occ5.675 3999990021) ........- error(afi./)3sss2.1776360-14.675 4gyyyy8.01) Warning - OrthogonV)izo 1 3 performed,lect ,illo: 1 35 ........- error(before)=>, 593854occ5.675 3999990021) ........- error(afi./)3sss2.8881780-15.675 4gyyyy8.01) Warning - OrthogonV)izo 1 3 performed,lect ,illo: 1 3t op: ....- error(before)=>, 7154390025.675 3999990021) ........- error(afi./)3sss2.1776360-14.675 4gyyyy8.01) Warning - OrthogonV)izo 1 3 performed,lect ,illo: 1 40 ........- error(before)=>, 5938860025.675 3999990021) ........- error(afi./)3sss2.8881780-15.675 4gyyyy8.01) Warning - OrthogonV)izo 1 3 performed,lect ,illo: 1 4t op: ....- error(before)=>, 5938510025.675 3999990021) ........- error(afi./)3sss2.1332270-14.675 4gyyyy8.01) Warning - OrthogonV)izo 1 3 performed,lect ,illo: 1 48 ........- error(before)=>, 593885occ5.675 3999990021) ........- error(afi./)3sss2.266 5 -14.675 4gyyyy8.01) Warning - OrthogonV)izo 1 3 performed,lect ,illo: 1 54 ........- error(before)=>, 5938860025.675 3999990021) ........- error(afi./)3sss2.1332270-14.675 4gyyyy8.01) Warning - OrthogonV)izo 1 3 performed,lect ,illo: 1 5t op: ....- error(before)=>, 715440occ5.675 3999990021) ........- error(afi./)3sss2.0gyyyy8.029675 4gyyyy8.01) Warning - OrthogonV)izo 1 3 performed,lect ,illo: 1 60 ........- error(before)=>, 593888occ5.675 3999990021) ........- error(afi./)3sss2.1776360-14.675 4gyyyy8.01) il(Fixed 1 3 posi :....1 2l(0 numb./ of processors used:4444444444444444 .processor grid44444444444:...1 x...1 x...4 .p4 illel.mapping :444444444hilb./t op :0......bou dary condi 3 periodic (vers1 33) ......electr 3 ect 44444444= restricted0......exchange-corre5o 1 33= PBE96 (White7and Bird) t4 iiii./izo 1 3 elemontsrinvolved 1n thrrclusi./:0......1: C.... corrrchargo: 4.asklmax=20........ .. commont :4P4 iiii./ized3(J.Phys.Chem., vol 100, t4ge 6966) Hamma3 psp0........ .. pseudpotontsag type nn:1/0........ .. highest angular compllont nn:120........ .. lo popotontsag used nn:120........ .. numb./ of non-lo poprojec :...40........ cutoff23sss2.8000 2.8507502.850 1ieV) chargo: ss2.0gy atomic complsi :0.....C nn:20 numb./ of electr 3 :.ect 4up3 7504.a075ect 4down3 7504.a07(fouri./ space) numb./ of 1E+0,b2 :..ect 4up3 750750475ect 4down3 75075047(fouri./ space) supercell:0......5o tice:4444a125is 4.a9075014301 ss2.0gy >0........ a225is k =-4.723 ss2.0gy >0........ a325is 1.30>75014301 ss3.856 >0......reciprocal: b125is 1.536is k =-022 9 >0........ b269is, egyl7.1.3 yl98.02 9 >0........ b325is k =-ui0000 1.63y >00......5o tice:4444a= =-4.722 b= =-4.72373, c= =-4.7220........ alpha=0 5t.993 beta=0 5t.993 gamma=0 5t.9930......volume :444444474.5 ......ewaldosummat1 3: cut = dius3 7503.a075and 80........ madelung= 1.791747220 bc=1.0>0 illo:0......numb./ of illoui0 il :....63, k25is k egyl7.906003- 024 992b1,b2, 5 56 -ui016isks k 2 =-ui0000 2. 352>, k25is k =-ui4003-8.064675b1,b2, 5 56 -ui016isks k 0 2 =-ui0000 2. 352>, k25is, egy69- 04003- 2. 3575b1,b2, 5 56 -ui016isks k 2 =-ui0000 2. 352>, k25is, 61569- 04003- 2.2 992b1,b2, 5 56 -ui016isks k 2 =-0. 352 2. 352>, k25is0 e2269- 04003- 2.80499b1,b2, 5 56 -ui016isks k 2 =-0.2000 2. 352>, k25is k egyl9- 06 0022 992b1,b2, 5 56 -ui016isks k 2 =-ui2000 2. 352>, k25is k egy1ui645 002 3575b1,b2, 5 56 -ui016isks k 0 2 =-ui2000 2. 352>, k25is, egy122,48003- 2.2 992b1,b2, 5 56 -ui016isks k 2 =-ui2000 2. 352>, k25is-k egyl9- 06 00280499b1,b2, 5 56 -ui016isks -k 2 =-0.2000 2. 352>, k25is, egyl7. 06 00276199b1,b2, 5 56 -ui016isks k 2 =-0.0000 2. 352>, k25is k 61569- 00000 2. 3575b1,b2, 5 56 -ui016isks k 2 =-ui0000 2.5002>, k25is k egyl7.90 =-ui4 992b1,b2, 5 56 -ui016isks k =-ui0000 2. 352>, k25is k =-ui =-ui80499b1,b2, 5 56 -ui016isks -k 2 =-ui0000 2.5002>, k25is-k egyl7.90 =-ui76199b1,b2, 5 56 -ui016isks k 2 =-0.0000 -2. 352>, k25is k 61569- 00000 -0264675b1,b2, 5 56 -ui016isks k 2 =-ui2000 2. 352>, k25is k egyl7.906003-8.02 992b1,b2, 5 56 -ui016isks k 2 =-ui2000 2. 352>, k25is k egy67.210 380499b1,b2, 5 56 -ui016isks k 0 2 =-ui2000 2. 352>, k25is k egy12- 06 00276199b1,b2, 5 56 -ui016isks k 2 =->02gyl9-2.5002>, k25is k egy1ui645 -0264675b1,b2, 5 56 -ui016isks k 2 =->02gyl9-2.5002>, k25is k egyl7.210 380875b1,b2, 5 56 -ui016isks k 2 =-ui0000 2. 352>, k25is k e2269- 04003- 2.80499b1,b2, 5 56 -ui016isks k 0 zon k 2 =-0. 352>, k25is k 61569- 04003- 2.76199b1,b2, 5 56 -ui016isks k 0 2 =-ui0000 -2.5002>, k25is-k egyl7.904003--0264675b1,b2, 5 56 -ui016isks k 2 =->00000 -2.5002>, k25is k =-ui4003- 380875b1,b2, 5 56 -ui016isks k 2 =->00000 -2.5002>, k25is k egy69-790 380992b1,b2, 5 56 -ui016isks k 2 =->00000 k 2 >, k25is k egy69-790 022 992b1,b2, 5 56 -ui016isks k 2 =->00000 k 2 >, k25is k =-ui4003-8.00gy22b1,b2, 5 56 -ui016isks k 0 2 =-ui0000 k 2 >, k25is, egy69- 04003- 2.2 992b1,b2, 5 56 -ui016isks k 2 =-ui0000 2. 2 >, k25is, 61569- 04003- 2.4 992b1,b2, 5 56 -ui016isks k 2 =-0. 352 2. 2 >, k25is, e2269- 04003- 2.2 992b1,b2, 5 56 -ui016isks k 0 zon-0.26 =->02gy2>, k25is k egyl9- 06 0020gy22b1,b2, 5 56 -ui016isks k 2 =-ui26 =->02gy2>, k25is k egy1ui645 0022 992b1,b2, 5 56 -ui016isks k 0 2 =-ui2000 2. 2 >, k25is, egy1ui645 00264675b1,b2, 5 56 -ui016isks k 2 =-ui2000 2. 2 >, k25is, egyl9- 06 0022 992b1,b2, 5 56 -ui016isks k = k 2 =->02gy2>, k25is k egyl7.906003--2. 3575b1,b2, 5 56 -ui016isks k =->006 =->02gy2>, k25is k 61569- 00000 2.2 992b1,b2, 5 56 -ui016isks k 2 =->006 =->02gy2>, k25is k egyl7.650gyl9- 04 992b1,b2, 5 56 -ui016isks k 0 2 =-ui06 =->02gy2>, k25is k 0 2 =-ui06 =->02 992b1,b2, 5 56 -ui016isks k 2 =-ui0 2 =->02gy2>, k25is k egy11.673 00264575b1,b2, 5 56 -ui016isks k =->006 =->02gy2>, k25is k 61569- 00000 -022 992b1,b2, 5 56 -ui016isks k 0 zon k 26 =->02gy2>, k25is k egyl7.906003-8.04 992b1,b2, 5 56 -ui016isks k 2 = k 26 =->02gy2>, k25is k 46yl9- 06 00264675b1,b2, 5 56 -ui016isks k 0 2 =-ui2000 -2. 2 >, k25is, egy1ui645 00264575b1,b2, 5 56 -ui016isks k 7612 2. 2 =->02gy2>, k25is k egy1ui645 -022 992b1,b2, 5 56 -ui016isks k 0 zon 2. 2 =->02gy2>, k25is k egyl7.210 380499b1,b2, 5 56 -ui016isks k 0 zon k 0000 k 2 >, k25is k e2269- 04003- 2.64675b1,b2, 5 56 -ui016isks k 2 =-ui0000 -2. 2 >, k25is, 61569- 04003-00264575b1,b2, 5 56 -ui016isks k 0 2 =-ui0000 -2. 2 >, k25is, egy69- 04003--022 992b1,b2, 5 56 -ui016isks k 2 =-ui0000 -2. 2 >, k25is k =-ui4003- 380499b1,b2, 5 56 -ui016isks k 0 zon-ui0000 -2. 2 >, k25is k egyl7.906003-8.02 199b1,b2, 5 56 -ui016isks k 2 =-0. =->006 >, k25is k egyl7.906003-8.064575b1,b2, 5 56 -ui016isks k 7612 2. =->006 >, k25is k =-ui4003- 364675b1,b2, 5 56 -ui016isks k 0 2 =-ui0000 2.0 2 >, k25is, egy69- 04003--0264675b1,b2, 5 56 -ui016isks k 2 =-ui0000 2.0 2 >, k25is, 61569- 04003-0022 992b1,b2, 5 56 -ui016isks k = k -002 2.0gy >, k25is k e2269- 04003- 2.0gy22b1,b2, 5 56 -ui016isks k =->0-002 2.0gy2>, k25is k egyl7.210 32 992b1,b2, 5 56 -ui016isks k 2 =-ui2000 2.0gy2>, k25is k egy1ui645 -024 992b1,b2, 5 56 -ui016isks k 0 2 =-ui2000 2.0gy2>, k25is, egy1ui645 0022 992b1,b2, 5 56 -ui016isks k 2 =->0-002 2.0gy2>, k25is k egyl7- 06 0020gy22b1,b2, 5 56 -ui016isks k =->0-002 2.0gy2>, k25is k egy69-787003-8.02 992b1,b2, 5 56 -ui016isks k =->00002 2.0gy2>, k25is k 61569- 00000 -024 992b1,b2, 5 56 -ui016isks k 2 =-ui0002 2.0gy2>, k25is k egyl7.900522 -022 992b1,b2, 5 56 -ui008isks k 0 2 =-ui06 =->006 >, k25is k =-ui =-ui >00.computo 1 3V) g=id :0......densitxactttcutoff= 7ui =ff6 16x 16x 166750 m1875 0000s750 m1875 per task) ......0000fnc 1tcutoff= 35i =ff6 16x 16x 166750 m 745 0000s750 m 745 per task) ......0000fnc 2tcutoff= 35i =ff6 16x 16x 166750 m 750 0000s750 m 750 per task) ......0000fnc 3tcutoff= 35i =ff6 16x 16x 166750 m 749 0000s750 m 749 per task) ......0000fnc 4tcutoff= 35i =ff6 16x 16x 166750 m 736 0000s750 m 736 per task) ......0000fnc 5tcutoff= 35i =ff6 16x 16x 166750 m 729 0000s750 m 729 per task) ......0000fnc 6tcutoff= 35i =ff6 16x 16x 166750 m 750 0000s750 m 750 per task) ......0000fnc 7tcutoff= 35i =ff6 16x 16x 166750 m 734 0000s750 m 734 per task) ......0000fnc 8tcutoff= 35i =ff6 16x 16x 166750 m 750 0000s750 m 750 per task) ......0000fnc 9tcutoff= 35i =ff6 16x 16x 166750 m 737 0000s750 m 737 per task) ......0000fnc 10tcutoff= 35i =ff6 16x 16x 166750 m 737 0000s750 m 737 per task) ......0000fnc 11tcutoff= 35i =ff6 16x 16x 166750 m 749 0000s750 m 749 per task) ......0000fnc 12tcutoff= 35i =ff6 16x 16x 166750 m 750 0000s750 m 750 per task) ......0000fnc 13tcutoff= 35i =ff6 16x 16x 166750 m 745 0000s750 m 745 per task) ......0000fnc 14tcutoff= 35i =ff6 16x 16x 166750 m 729 0000s750 m 729 per task) ......0000fnc 15tcutoff= 35i =ff6 16x 16x 166750 m 736 0000s750 m 736 per task) ......0000fnc 16tcutoff= 35i =ff6 16x 16x 166750 m 736 0000s750 m 736 per task) ......0000fnc 17tcutoff= 35i =ff6 16x 16x 166750 m 737 0000s750 m 737 per task) ......0000fnc 18tcutoff= 35i =ff6 16x 16x 166750 m 729 0000s750 m 729 per task) ......0000fnc 19tcutoff= 35i =ff6 16x 16x 166750 m 729 0000s750 m 729 per task) ......0000fnc 20tcutoff= 35i =ff6 16x 16x 166750 m 737 0000s750 m 737 per task) ......0000fnc 21tcutoff= 35i =ff6 16x 16x 166750 m 729 0000s750 m 729 per task) ......0000fnc 22tcutoff= 35i =ff6 16x 16x 166750 m 737 0000s750 m 737 per task) ......0000fnc 23tcutoff= 35i =ff6 16x 16x 166750 m 736 0000s750 m 736 per task) ......0000fnc 24tcutoff= 35i =ff6 16x 16x 166750 m 737 0000s750 m 737 per task) ......0000fnc 25tcutoff= 35i =ff6 16x 16x 166750 m 729 0000s750 m 729 per task) ......0000fnc 26tcutoff= 35i =ff6 16x 16x 166750 m 750 0000s750 m 750 per task) ......0000fnc 27tcutoff= 35i =ff6 16x 16x 166750 m 734 0000s750 m 734 per task) ......0000fnc 28tcutoff= 35i =ff6 16x 16x 166750 m 750 0000s750 m 750 per task) ......0000fnc 29tcutoff= 35i =ff6 16x 16x 166750 m 737 0000s750 m 737 per task) ......0000fnc 30tcutoff= 35i =ff6 16x 16x 166750 m 737 0000s750 m 737 per task) ......0000fnc 31tcutoff= 35i =ff6 16x 16x 166750 m 734 0000s750 m 734 per task) ......0000fnc 32tcutoff= 35i =ff6 16x 16x 166750 m 733 0000s750 m 733 per task) ......0000fnc 33tcutoff= 35i =ff6 16x 16x 166750 m 725 0000s750 m 725 per task) ......0000fnc 34tcutoff= 35i =ff6 16x 16x 166750 m 750 0000s750 m 750 per task) ......0000fnc 35tcutoff= 35i =ff6 16x 16x 166750 m 729 0000s750 m 729 per task) ......0000fnc 36tcutoff= 35i =ff6 16x 16x 166750 m 750 0000s750 m 750 per task) ......0000fnc 37tcutoff= 35i =ff6 16x 16x 166750 m 725 0000s750 m 725 per task) ......0000fnc 38tcutoff= 35i =ff6 16x 16x 166750 m 733 0000s750 m 733 per task) ......0000fnc 39tcutoff= 35i =ff6 16x 16x 166750 m 734 0000s750 m 734 per task) ......0000fnc 40tcutoff= 35i =ff6 16x 16x 166750 m 729 0000s750 m 729 per task) ......0000fnc 41tcutoff= 35i =ff6 16x 16x 166750 m 737 0000s750 m 737 per task) ......0000fnc 42tcutoff= 35i =ff6 16x 16x 166750 m 750 0000s750 m 750 per task) ......0000fnc 43tcutoff= 35i =ff6 16x 16x 166750 m 734 0000s750 m 734 per task) ......0000fnc 44tcutoff= 35i =ff6 16x 16x 166750 m 750 0000s750 m 750 per task) ......0000fnc 45tcutoff= 35i =ff6 16x 16x 166750 m 737 0000s750 m 737 per task) ......0000fnc 46tcutoff= 35i =ff6 16x 16x 166750 m 737 0000s750 m 737 per task) ......0000fnc 47tcutoff= 35i =ff6 16x 16x 166750 m 729 0000s750 m 729 per task) ......0000fnc 48tcutoff= 35i =ff6 16x 16x 166750 m 729 0000s750 m 729 per task) ......0000fnc 49tcutoff= 35i =ff6 16x 16x 166750 m 737 0000s750 m 737 per task) ......0000fnc 50tcutoff= 35i =ff6 16x 16x 166750 m 736 0000s750 m 736 per task) ......0000fnc 51tcutoff= 35i =ff6 16x 16x 166750 m 749 0000s750 m 749 per task) ......0000fnc 52tcutoff= 35i =ff6 16x 16x 166750 m 750 0000s750 m 750 per task) ......0000fnc 53tcutoff= 35i =ff6 16x 16x 166750 m 745 0000s750 m 745 per task) ......0000fnc 54tcutoff= 35i =ff6 16x 16x 166750 m 729 0000s750 m 729 per task) ......0000fnc 55tcutoff= 35i =ff6 16x 16x 166750 m 736 0000s750 m 736 per task) ......0000fnc 56tcutoff= 35i =ff6 16x 16x 166750 m 750 0000s750 m 750 per task) ......0000fnc 57tcutoff= 35i =ff6 16x 16x 166750 m 725 0000s750 m 725 per task) ......0000fnc 58tcutoff= 35i =ff6 16x 16x 166750 m 733 0000s750 m 733 per task) ......0000fnc 59tcutoff= 35i =ff6 16x 16x 166750 m 734 0000s750 m 734 per task) ......0000fnc 60tcutoff= 35i =ff6 16x 16x 166750 m 729 0000s750 m 729 per task) ......0000fnc 61tcutoff= 35i =ff6 16x 16x 166750 m 745 0000s750 m 745 per task) ......0000fnc 62tcutoff= 35i =ff6 16x 16x 166750 m 733 0000s750 m 733 per task) ......0000fnc 63tcutoff= 35i =ff6 16x 16x 166750 m 725 0000s750 m 725 per task) techni pop4 iiii./ :0......tnn:1ff43=......5.80750s ficticious.mass3 74gyyyy./0......tolerance=.1iiis,6 (= 0askfnc ....itereeeeeeeeeeeeE 0askfnc 0..........cc04.ni 4.ni osummary of results 0. numb./ of electr 3 :.ect 4up3 7504.a0 =down3 7504.a0 (re pospace) 1ieV) ,b22= =EEEui06549600224675002.5702-8.01/1 3) 1ieV) 1E+0,b2329378ynn:1/-73669415290021.6750l7.3417-8.02/electr 3) exc-corr22= k e5559741518.02 9920l7.238908.02/electr 3) exc-corr22= =E3586926659o021.6750-026967-8.02/electr 3) 00ructur22= =EE29058097900224675002.645290021/1 3) K.S. kinetic2= k 8244 808808.01.6750l7.g06128.01/electr 3) K.S. V_l22= =EE549462258 324675002.387378.01/electr 3) K.S. V_nl2= =EE0323208 1 4024131-024580-8cc=/electr 3) K.S. V_Hxc-2= =E46767-7-77o021.6750-02116928.01/electr 3) K.S. V_so2= k 00000000008.02 9920l7.000008.02/electr 3) Vissag Coefficiont t^2> =E2227302-6400210 occ=1.0>0 illoui0 illoui0 t op: 5 56 wet to 0.00010>00 k 2 =-0. 352 2.4gy2 2.5000 > . 04049793is, egy11.02503980026467581.02>-b22941168is, egy-8002503900026467581.02>-b22941168is, egy-80800>058occ=1.0>014E8>-b22941168is, egy-2.1338408 3296534346403263519634ieV) occ=1.0>0 illoui0 illoui0 t op: 5 56 wet to 0.00010>0 illoui 2 =->0-002 2.4gy2 2.5000 > . 00(01 10510eV) occ1/-1781434 402413114E78-b22941168is, egy=1.14541368.02 992434E501112527368is, occ=1.0>0 illoui0 illoui0 t op: 5 56 wet to 0.0001->00 k 2 =-0. 0008 2.4gy2 2.5000 > . 00(01 10510eV) occ1/-65116400026467513765 wet to egy-5i7564572 4024131142501112527368is, egy=1.7E50147 329653014E651112527368is, occ=1.0>0 illoui0 illoui0 t op: 5 56 wet to 0.0001->0615 k 2 =-ui0000 2.4gy2 2.5000 > . -b22941168is, egy-80567984-8 329653,1.2 03265682911ieV) occ01s3519763 329653,k e5 wet to 0.000 k>0 illoui illoui0 t op: 5 56 wet to 0.00010>00 k 2 =-0. 352 2. 352 2.5000 > . -b22941168is, egy-805E03090 321.0>,1.3801112527565is, egy=1.54262270-3296530 -01112527368is, occ=1.0>0 illoui0 illoui0 t op: 5 56 wet to 0.00010>00 k =->0-002 2.4gy2 2.5000 > . 00(01 10510eV) occ1/-178142800264675114E78-b22941168is, egy=1.14541338.02 992434E501112527368is, occ=1.0>0 illoui0 illoui0 t op: 5 56 wet to 0.00010>00 k =-0. 0008 2.4gy2 2.5000 > . 00(01 10510eV) occ1/-679887-8.02 9920116103265682911ieV) occ01s246086 4024138606903265682911ieV) occ-1.08514398.02 992434E3 wet to 0.000 k>0 illoui illoui0 t op: 5 56 wet to 0.0001->00 k =-ui0000 2. 352 2.5000 > . -b22941168is, egy-80178208700264675114E701112527565is, egy=1.1456878 329653434E56 wet to 0.000 k>0 illoui illoui0 t op: 5 56 wet to 0.00010>0 ill k 2 =-ui2000 2. 352 2.5000 > . 0 illoui illoui0 1t op: 5 56 wet to 0.00010>0768ll-k 2 =-0.2000 2. 352 2.5000 > . -b22941168is, egy-2.e397632 329653, e251112527368is, occ=1.0>0 illoui0 illoui0 1t op: 5 56 wet to 0.00010>0615 k 0 zon-0. 0008 2.4gy2 2.5000 > . 00(01 10510eV) occ1/-65116290026467513765 wet to egy-5i7564577 4024131142501112527368is, egy=1.7E50118 329653014E651112527368is, occ=1.0>0 illoui0 illoui0 1t op: 5 56 wet to 0.00010>00 k 0 zon-0.0000 2.4gy2 2.5000 > . -b22941168is, egy-80178209100264675114E701112527565is, egy=1.1456877 329653434E56 wet to 0.000 k>0 illoui illoui0 1t op: 5 56 wet to 0.0001->00 k 2 =-0.0000 2.4gy2 2.5000 > . -b22941168is, egy-8002496870026467581.00>-b22941168is, egy-8080051et0s,=1.0>014E80-b21453540is, egy-2.13378668.02 99243464 wet to 0.000 k>0 illoui2 illoui0 1t op: 5 56 wet to 0.0001->0615 k 2 =-ui0000 2.4gy2 2.5000 > . ,1.3801112527565is, egy=1.54171200-3296530 -4 wet to 0.000 k>0 illoui2 illoui0 1t op: 5 56 wet to 0.00010>00 k 0 zon-0. 0008-2.4gy2 2.5000 > . 00(01 10510eV) occ1/-1754022 40241311477>00(01 10510eV) occ1/-56762898 329653,1.2 500(01 10510eV) occ1/-35260>18 329653,k e60 wet to 0.000 k>0 illoui2 illoui0 1t op: 5 56 wet to 0.00010>00 k =-0. 0008 2.4gy2 2.5000 > . -b22941168is, egy-8056799148 329653,1.2 03265682911ieV) occ01s35197270-329653,k e5 wet to 0.000 k>0 illoui illoui0 1t op: 5 56 wet to 0.00010>00 k =-0. 0008 2.4gy2 2.5000 > . , e23 wet to 0.000 k>0 illoui illoui0 1t op: 5 56 wet to 0.0001->00 k =-0. 0008 2.4gy2 2.5000 > . ,1.3801112527565is, egy=1.54171360-3296530 -4 wet to 0.000 k>0 illoui2 illoui0 1t op: 5 56 wet to 0.00010>0 ill k =-0. 0008-2.4gy2 2.5000 > . -b22941168is, egy-805E04362occ21.0>,1.3801112527565is, egy=1.54197140-3296530 -51112527368is, occ=1.0>0 illoui0 illoui0 2t op: 5 56 wet to 0.00010>0768ll k =->0-002 -2.4gy2 2.5000 > . -b22941168is, egy-2.e397608 329653, e251112527368is, occ=1.0>0 illoui0 illoui0 2t op: 5 56 wet to 0.00010>0615 k 0 zon k 2 =-0. 352 2.5000 > . -b22941168is, egy-805E03119 321.0>,1.3801112527565is, egy=1.54262590-3296530 -01112527368is, occ=1.0>0 illoui0 illoui0 2t op: 5 56 wet to 0.00010>00 k 0 zon k 2 =-0. 352 2.5000 > . -b22941168is, egy-2.e397703 329653, e251112527368is, occ=1.0>0 illoui0 illoui0 2t op: 5 56 wet to 0.0001->00 k 2 =-0. 0008-2.4gy2 2.5000 > . 00(01 10510eV) occ1/-1754021 40241311477>00(01 10510eV) occ1/-56762858 329653,1.2 500(01 10510eV) occ1/-35260470-329653,k e591112527368is, occ=1.0>0 illoui0 illoui0 2t op: 5 56 wet to 0.0001->0615 -0.2000 2. 352 -2.4gy2 2.5000 > . -b22941168is, egy-2.e397628 329653, e251112527368is, occ=1.0>0 illoui0 illoui0 2t op: 5 56 wet to 0.00010>00 k 0 zon-0. 352 -2.4gy2 2.5000 > . -b22941168is, egy-805E03080 321.0>,1.3801112527565is, egy=1.54262140-3296530 -01112527368is, occ=1.0>0 illoui0 illoui0 2t op: 5 56 wet to 0.00010>00 k =->0 =->0-002 2.5000 > . 00(01 10510eV) occ1/-178143700264675114E78-b22941168is, egy=1.1454137 329653434E501112527368is, occ=1.0>0 illoui0 illoui0 2t op: 5 56 wet to 0.00010>00 k =-0. =->0-002 2.5000 > . 00.1E+0,b22799522is, egyl7.61897980026467581.-7>00(01 10510eV) occ1/-6798872 40241317.6103265682911ieV) occ01s246086 4024131606903265682911ieV) occ-1.0851444 402413434E3 wet to 0.000 k>0 illoui illoui0 2t op: 5 56 wet to 0.0001->00 k =-ui =->0-002 2.5000 > . -b22941168is, egy-80178208600264675114E701112527565is, egy=1.14568838.02 992434E56 wet to 0.000 k>0 illoui illoui0 2t op: 5 56 wet to 0.00010>0 ill k 2 =-ui =->0-002 2.5000 > . , e23 wet to 0.000 k>0 illoui illoui0 3t op: 5 56 wet to 0.00010>0768ll-k 2 =-0. =->0-002 2.5000 > . -b22941168is, egy-2.e3976590-3296530 e251112527368is, occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>0615 k 0 zon-0.2 =->0-002 2.5000 > . 00(01 10510eV) occ1/-6798872 40241317.6103265682911ieV) occ01s2460863 4024131606903265682911ieV) occ-1.0851441 402413434E3 wet to 0.000 k>0 illoui illoui0 3t op: 5 56 wet to 0.00010>00 k 0 zon-0.2 =->0-002 2.5000 > . 00(01 10510eV) occ-024527597o 40241346.87 wet to 0.000 k>0 illoui illoui0 3t op: 5 56 wet to 0.0001->00 k 2 =-0.2 =->0-002 2.5000 > . -b22941168is, egy-2.239009000264675434E04 wet to 0.000 k>0 illoui2 illoui0 3t op: 5 56 wet to 0.0001->0615 k 2 =-ui2 =->0-002 2.5000 > . 00(01 10510eV) occ1/-178156600264675114E78-b22941168is, egy=1.145376 402413434E56 wet to 0.000 k>0 illoui illoui0 3t op: 5 56 wet to 0.00010>00 k 0 zon k 2 =->0-002 2.5000 > . -b22941168is, egy-805E04371occ21.0>,1.3801112527565is, egy=1.54197560-3296530 -51112527368is, occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>00 k =->00 =->0-002 2.5000 > . -b22941168is, egy-80178209100264675114E701112527565is, egy=1.1456879 402413434E56 wet to 0.000 k>0 illoui illoui0 3t op: 5 56 wet to 0.00010>00 k =-0.0 =->0-002 2.5000 > . -b22941168is, egy-2.239009000264675434E04 wet to 0.000 k>0 illoui2 illoui0 3t op: 5 56 wet to 0.0001->00 k =-ui0 =->0-002 2.5000 > . 02 992011E+0,b23293782is, egy68.45374508.02 99282.3701112527368is, egy68.45373498.02 99282.3701112527368is, egy68.32286460026467518.7803265682911ieV) occ-1.4527477o 40241346.87 wet to 0.000 k>0 illoui illoui0 3t op: 5 56 wet to 0.00010>0 ill k =-0.0 2 =->0-002 2.5000 > . 00(01 10510eV) occ1/-67994 9 40241317.6101112527368is, egy68.24607458.02 9920606903265682911ieV) occ-1.08511998.02 992434E301112527368is, occ=1.0>0 illoui0 illoui0 4t op: 5 56 wet to 0.00010>0768ll k =->00 2 =->0-002 2.5000 > . ,1.3801112527565is, egy=1.54171480-3296530 -4 wet to 0.000 k>0 illoui2 illoui0 4t op: 5 56 wet to 0.00010>0615 k 0 zon k 2 =->0-002 2.5000 > . , e23 wet to 0.000 k>0 illoui illoui0 4t op: 5 56 wet to 0.00010>00 k 0 zon k 2 =->0-002 2.5000 > . 00(01 10510eV) occ1/-178155900264675114E78-b22941168is, egy=1.14537638.02 992434E56 wet to 0.000 k>0 illoui illoui0 4t op: 5 56 wet to 0.0001->00 k 2 =-0.2 =->0-002 2.5000 > . 00(01 10510eV) occ1/-67994 1 40241317.6101112527368is, egy68.24607458.02 9920606903265682911ieV) occ-1.085120000264675434E301112527368is, occ=1.0>0 illoui0 illoui0 4t op: 5 56 wet to 0.0001->0615 -0.2000 2. 2 =->0-002 2.5000 > . 00(01 10510eV) occ1/-178156900264675114E78-b22941168is, egy=1.145376 402413434E56 wet to 0.000 k>0 illoui illoui0 4t op: 5 56 wet to 0.00010>00 k 0 zon-0. 2 =->0-002 2.5000 > . , e23 wet to 0.000 k>0 illoui illoui0 4t op: 5 56 wet to 0.00010>00 k =-0. =->0-002 2.5000 > . -b22941168is, egy-2.e3977110-3296530 e251112527368is, occ=1.0>0 illoui0 illoui0 4t op: 5 56 wet to 0.00010>00 k 2 =-ui =->0-002 2.5000 > . -b22941168is, egy-805E04391occ21.0>,1.3801112527565is, egy=1.54198480-3296530 -51112527368is, occ=1.0>0 illoui0 illoui0 4t op: 5 56 wet to 0.0001->00 k =-ui =->0-002 2.5000 > . ,1.3801112527565is, egy=1.54172250-3296530 -4 wet to 0.000 k>0 illoui2 illoui0 4t op: 5 56 wet to 0.00010>0 ill k =-0. =->0-002 2.5000 > . 0 illoui illoui0 5t op: 5 56 wet to 0.00010>0768ll k =->0 =->0-002 2.5000 > . -b22941168is, egy-8056798098 329653,1.2 03265682911ieV) occ01s35197810-329653,k e5 wet to 0.000 k>0 illoui illoui0 5t op: 5 56 wet to 0.00010>00 k 2 =-0. 352 2.0002 2.5000 > . 00(01 10510eV) occ1/-6511644 40241317.65 wet to egy-5i75645708.02 9920142501112527368is, egy=1.7E50158 329653014E651112527368is, occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.00010>0 illoui 2 =->0-002 2.0002 2.5000 > . -b22941168is, egy-80178208500264675114E701112527565is, egy=1.14568838.02 992434E56 wet to 0.000 k>0 illoui illoui0 5t op: 5 56 wet to 0.0001->00 k 2 =-0. 0008 2.0002 2.5000 > . 04049793is, egy11.02497460026467581.00>-b22941168is, egy-8002496900026467581.02>-b22941168is, egy-80800505t0s,=1.0>014E80-b21453540is, egy-2.13378748.02 99243464 wet to 0.000 k>0 illoui2 illoui0 5t op: 5 56 wet to 0.0001->0615 k 2 =-ui0000 2.0002 2.5000 > . ,1.3801112527565is, egy=1.54172330-3296530 -4 wet to 0.000 k>0 illoui2 illoui0 5t op: 5 56 wet to 0.00010>00 k 0 zon k -002 2.0002 2.5000 > . 00(01 10510eV) occ1/-17540208.02 99201477>00(01 10510eV) occ1/-56762868 329653,1.2 500(01 10510eV) occ1/-35260100-329653,k e591112527368is, occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.00010>00 k =->0-002 2.0002 2.5000 > . -b22941168is, egy-80178208500264675114E701112527565is, egy=1.1456879 402413434E56 wet to 0.000 k>0 illoui illoui0 5t op: 5 56 wet to 0.00010>00 k =-0. 0008 2.0002 2.5000 > . -b22941168is, egy-2.2390091 402413434E04 wet to 0.000 k>0 illoui2 illoui0 5t op: 5 56 wet to 0.0001->00 k =-ui0000 2.0002 2.5000 > . 0 illoui illoui0 5t op: 5 56 wet to 0.00010>0 ill k =->0-002 2.0002 2.5000 > . 00(01 10510eV) occ1/-6799409002646751376101112527368is, egy68.24607458.02 9920606903265682911ieV) occ-1.0851201 402413434E301112527368is, occ=1.0>0 illoui0 illoui0 6t op: 5 56 wet to 0.00010>0768ll k =->0-002 2.0002 2.5000 > . ,1.3801112527565is, egy=1.54171720-3296530 -4 wet to 0.000 k>0 illoui2 illoui0 6t op: 5 56 wet to 0.00010>0615 k 0 zon-0. 0008 2.0002 2.5000 > . -b22941168is, egy-8002496880026467581.02>-b22941168is, egy-808005097occ=1.0>014E80-b21453540is, egy-2.13378698.02 99243464 wet to 0.000 k>0 illoui2 illoui0 6t op: 5 56 wet to 0.00010>00 k 0 zon-0.0000 2.0002 2.5000 > . 0 illoui illoui0 6t op: 5 56 w08 to 0.0001->00 k =-ui0000 2.0002 2.5000 > . 458.02 992-8 to4 wet to 0.TieV) BAND2= =EEEui06549600220 === Sct 4Conta to 0 0. =...2.0000000000000008.020 ,59762...2.0000000000000008.020 Writing CryseV)lographic Inform 0 File:./perm5/diamondfcc555.opt.cif eg- cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm5/diamondfcc.movecs0 == Timing 0 cputnn:1t 4seconds eprologurr22t^2> k 2087268.0t opmat 4loop22t^2> k 1267188.0t opepilogurr22t^2> k 3872658.02 1ieV) ,b222t^2> k 3741708.0t opcputnn:/ff43^2> k 487378 329999999(99999926 evala5o 1 3s,99999911 linesearches) 0 Tnn:1fpont doing 1ieV) ,b222ttttff43 opFFTs ^2> k 8261210-329 k 3177>98 3t opdot products ^2> k 2063578.02 k e966810-3t opgeodesic ^2> k 2249168.02 k e881380-3t opffm_dgemm ^2> k 0000008.02> k 0000008.02 opfmf_dgemm ^2> k 0000008.02> k 0000008.02 opm_diag 3V)ize ^2> k 0000008.02> k 0000008.02 opeg- m_tredq ^2> k 0000008.02> k 0000008.02 opeg- m_getdiags ^2> k 0000008.02> k 0000008.02 opeg- m_tqliq ^2> k 0000008.02> k 0000008.02 opeg- m_ 5 srt ^2> k 0000008.02> k 0000008.02 opexchange corre5o 1 33 ^2> k 1007448.02> k 3874798 3t oplo popseudopotontials ^2> k 115871occ3> k 4456590-3t opnon-lo popseudopotontials ^2> k 780452 -329 k 3024828 3t opexc-corrpotontials ^2> k 236535 323,k e097500-3t op00ructur ileract1 33 t^2> k 3182898 32> k 122419 3t opstructure factors ^2> k 434303 32> k 167040 3t opphase factors ^2> k 0000008.02> k 0000008.02 opmasking and packing ^2> k 8334510-329 k 320558occt opqueurrfft ^2> k 0459078.02 k 2484268 32 opqueurrfft (sessag) ^2> k 3739848.02> k 1438408 32 opqueurrfft (message passing)^2> k 241>608.02> k 9679228 3t opHFXrpotontial ^2> k 0000008.02> k 0000008.02 opqmmm LJ ^2> k 0000008.02> k 0000008.02 opqmmm residual Q ^2> k 0000008.02> k 0000008.02 o egy-e seaJOB COMPLET0511111675 grad==1.2DeV5 6:03l0>0askfnc .Line search:o egy-ff43=.t to grad=0 1D-3t hess=.t 1D-342= "geometry",1.889725989 1i convert 1i a.u.) ,1.889725989 1i convert 1i a.u.) 66666666666666*0 illousampling for optimizing cryseV)s,9*Eric J. Bylaska6666*0askfnc .......... t put data 0.000 ioun ZllouVectors do not match! Error reading psi - ba==unitcell eg- Ignored if thrrfo kwing p4 iiii./ is set eg- set nwpw:psi_nolattice .true. >Error reading psi - ba==unitcell eg- Ignored if thrrfo kwing p4 iiii./ is set eg- set nwpw:psi_nolattice .true. >Error reading psi - ba==unitcell eg- Ignored if thrrfo kwing p4 iiii./ is set eg- set nwpw:psi_nolattice .true. t put psi filename:./perm5/diamondfcc.movecs0 k op: oooooo976highest anga5or6compllont ^2> t op: oooooo976lo popotontial used ^2> t op: oooooo976numb./ of non-lo poprojec 1 3sloui4 op: oooooo976cutoff62...2.8000 2.8500 2.850 1ieV) cexcge:0662.000 atomic complsi 1 3l2b1,b2C ^2>2 numb./ of electr 3 :.ect 4up3 7504.a0 .ect 4down3 7504.a0 (fouri./ space) numb./ of 1E+0,b2slouect 4up3 7507504 .ect 4down3 7507504 (fouri./ space) supercelll2b1,b2,lattice:6666a125is 4.a9y1ui2.3 0020g1 92b1,b2,,,,,,,,,,,,,a225is k 2is 4.728 0020g1 92b1,b2,,,,,,,,,,,,,a325is 1.3 02.3 03.859 92b1,b2,recipro p:,b125is 1.5353-.900000 -02543i92b1,b2,,,,,,,,,,,,,b225is8.02 86661s32966-02543i92b1,b2,,,,,,,,,,,,,b325is k =-ui0000 1s6296> 2b1,b2,lattice:6666a=is 4.728 03b=...4.728 033c=...4.7282b1,b2,,,,,,,,,alpha=0 5t.951 beta=0 5t.95o gamma=0 5t.9512b1,b2,volume :666666674.7 ......ewald summa 1 3l6cut radius3 7503.a0 .and 82b1,b2,,,,,,,,,,,,,,,,,,,madelung=.t 79174692 b00 k>0 illol2b1,b2,numb./ of illoui ilsloui06t op: : 5 56 wet ks k 2 =-0. 352 2. 352>, k25is k egyl7.9060yl7.210 992op: : 5 56 wet ks k 2 =-ui0000 2.4gy2>, k25is k =-ui60yl7.212 992op: : 5 56 wet ks k 0 2 =-ui0000 2.4gy2>, k25is, egy69- 04003- 2.43492op: : 5 56 wet ks k 2 =-ui0000 2.4gy2>, k25is, 61469- 04003- 2.2 992op: : 5 56 wet ks k 2 =-0. 352 2. 352>, k25is, e2169- 04003- 2.65192op: : 5 56 wet ks k 2 =-0.2000 2. 352>, k25is k 462 =-0.265l7.212 992op: : 5 56 wet ks k 2 =-ui2000 2. 352>, k25is k 153 =-0.26 002 3492op: : 5 56 wet ks k 0 2 =-ui2000 2. 352>, k25is, egy122,48003- 2.2 992op: : 5 56 wet ks k 2 =-ui2000 2. 352>, k25is, egyl9- 06 00265192op: : 5 56 wet ks -k 2 =-0.2000 2. 352>, k25is- egyl7. 06 00276092op: : 5 56 wet ks k 2 =-0.0000 2. 352>, k25is k 61469- 00000 2. 3492op: : 5 56 wet ks k 2 =-ui0000 2.4gy2>, k25is k egyl7.90 =-ui6 992op: : 5 56 wet ks k =-ui0000 2.4gy2>, k25is k =-ui =-ui65192op: : 5 56 wet ks -k 2 =-ui0000 2.4gy2>, k25is-k egyl7.90 =-ui76092op: : 5 56 wet ks k 2 =-0.0000 -2. 352>, k25is k 61469- 00000 -0264675op: : 5 56 wet ks k 2 =-ui2000 2. 352>, k25is k egyl7.906003-8.02 992op: : 5 56 wet ks k 2 =-ui2000 2. 352>, k25is k egy67.210 380192op: : 5 56 wet ks k 0 2 =-ui2000 2. 352>, k25is k 153 =- 06 00276092op: : 5 56 wet ks k =-0. 0008-2.4gy2>, k25is k 15y1ui645 -0264675op: : 5 56 wet ks k 2 =-0. 0008-2.4gy2>, k25is k egyl7.210 380992op: : 5 56 wet ks k 0 zon k 2 =-0. 352>, k25is k e2169- 04003- 2.65192op: : 5 56 wet ks k 0 zon k 2 =-0. 352>, k25is k 61469- 04003- 2.76092op: : 5 56 wet ks k 0 2 =-ui0000 -2.4gy2>, k25is-k egyl7.904003--0264675op: : 5 56 wet ks k =-0.0000 -2.4gy2>, k25is k =-ui602 380992op: : 5 56 wet ks k 0 zon-0.0000 -2.4gy2>, k25is k egy69-790 380992op: : 5 56 wet ks k 0 zon-0.0000 k >, k25is k egyl7.9060yl7-022 992op: : 5 56 wet ks k =-0.0000 k >, k25is k =-ui602 2.00022op: : 5 56 wet ks k 0 2 =-ui0000 k >, k25is, egy69- 04003- 2.10892op: : 5 56 wet ks k 2 =-ui0000 2. >, k25is, 61469- 04003- 2.0 992op: : 5 56 wet ks k 2 =-0. 352 2. >, k25is, e2169- 04003- 2.2 992op: : 5 56 wet ks k 0 zon-0.2 =->0-002>, k25is k 462 =-0.26 0020gy22op: : 5 56 wet ks k =-0. 0008->0-002>, k25is k 153 =-0.26 00210892op: : 5 56 wet ks k 0 2 =-ui 0008->0-002>, k25is, egy122,48003- 2.0 992op: : 5 56 wet ks k =-0. 0008->0-002>, k25is, egyl9- 06 0022 992op: : 5 56 wet ks k 0 zon-0 2 =-ui2000>, k25is k egyl7.906003--2. 3492op: : 5 56 wet ks k =->00 =->0-002>, k25is k 61469- 00000 2.10892op: : 5 56 wet ks k =-0.0 =->0-002>, k25is k egyl7.90 =-ui0 992op: : 5 56 wet ks k =-ui =-ui >, k25is k =-ui =-ui2 992op: : 5 56 wet ks k 2 =-ui0 2 =-ui2000>, k25is k egy11.673 00264492op: : 5 56 wet ks k =->00 =-ui2000>, k25is k 61469- 00000 -022 992op: : 5 56 wet ks k 0 zon k 2 =->0-002>, k25is k egyl7.906003-8.00 992op: : 5 56 wet ks k 2 = k 2 =->0-002>, k25is k egyl9- 06 0022 992op: : 5 56 wet ks k 0 2 =-ui 0008->0-002>, k25is, egy122,48003-00264492op: : 5 56 wet ks k 2000 2. 2 =->0-002>, k25is k 15y1ui645 -022 992op: : 5 56 wet ks k 0 zon 2. 2 =->0-002>, k25is k egyl7.210 380499op: : 5 56 wet ks k 0 zon k 0000 k >, k25is k e2169- 04003- 2.2 992op: : 5 56 wet ks k 2 =-ui =->0-00 >, k25is, 61469- 04003-00264492op: : 5 56 wet ks k 0 2 =-ui0000 -2. >, k25is, egy69- 04003--022 992op: : 5 56 wet ks k 2 =-ui =->0-00 >, k25is k =-ui602 380499op: : 5 56 wet ks k 0 zon-ui =->0-00 >, k25is k egyl7.906003-8.02 092op: : 5 56 wet ks k 2 =-0. =->00 >, k25is k egyl7.906003-8.064492op: : 5 56 wet ks k 2000 2. =->00 >, k25is k =-ui602 32 992op: : 5 56 wet ks k 0 2 =-ui0000 2.0 >, k25is, egy69- 04003--020 992op: : 5 56 wet ks k =-0.0000 2.0 >, k25is, 61469- 04003-0022 992op: : 5 56 wet ks k 0 zon k -002 2.000 >, k25is k e2169- 04003- 2.0gy22op: : 5 56 wet ks k =->0-002 2.0002>, k25is k egyl7.210 32 992op: : 5 56 wet ks k 2 =-ui2000 2.0002>, k25is k 153 =-0.26 -020 992op: : 5 56 wet ks k 0 2 =-ui 0008 2.0 >, k25is, egy1ui645 0022 992op: : 5 56 wet ks k 2 =->0-002 2.0002>, k25is k egyl7- 06 0020gy22op: : 5 56 wet ks k 0 zon k -002 2.0002>, k25is k egy69-787003-8.02 992op: : 5 56 wet ks k =->00002 2.0002>, k25is k 61469- 00000 -020 992op: : 5 56 wet ks k 2 =-ui0002 2.0002>, k25is k egyl7.900000 -022 992op: : 5 56 w08 ks k =-ui =-ui0 >, k25is k =-ui =-ui > 2bcomputo 1 3al gridsl2b1,b2,density1,b2,cutoff= 7ui =ff6 16x 16x 16(999991875 0000s999991875 per task) ......0000fnc 1,cutoff= 35i =ff6 16x 16x 16(99999 745 0000s99999 745 per task) ......0000fnc 2,cutoff= 35i =ff6 16x 16x 16(99999 750 0000s99999 750 per task) ......0000fnc 3,cutoff= 35i =ff6 16x 16x 16(99999 749 0000s99999 749 per task) ......0000fnc 4,cutoff= 35i =ff6 16x 16x 16(99999 736 0000s99999 736 per task) ......0000fnc 5,cutoff= 35i =ff6 16x 16x 16(99999 747 0000s99999 747 per task) ......0000fnc 6,cutoff= 35i =ff6 16x 16x 16(99999 750 0000s99999 750 per task) ......0000fnc 7,cutoff= 35i =ff6 16x 16x 16(99999 734 0000s99999 734 per task) ......0000fnc 8,cutoff= 35i =ff6 16x 16x 16(99999 750 0000s99999 750 per task) ......0000fnc 9,cutoff= 35i =ff6 16x 16x 16(99999 737 0000s99999 737 per task) ......0000fnc 10,cutoff= 35i =ff6 16x 16x 16(99999 737 0000s99999 737 per task) ......0000fnc 11,cutoff= 35i =ff6 16x 16x 16(99999 749 0000s99999 749 per task) ......0000fnc 12,cutoff= 35i =ff6 16x 16x 16(99999 750 0000s99999 750 per task) ......0000fnc 13,cutoff= 35i =ff6 16x 16x 16(99999 745 0000s99999 745 per task) ......0000fnc 14,cutoff= 35i =ff6 16x 16x 16(99999 747 0000s99999 747 per task) ......0000fnc 15,cutoff= 35i =ff6 16x 16x 16(99999 736 0000s99999 736 per task) ......0000fnc 16,cutoff= 35i =ff6 16x 16x 16(99999 736 0000s99999 736 per task) ......0000fnc 17,cutoff= 35i =ff6 16x 16x 16(99999 737 0000s99999 737 per task) ......0000fnc 18,cutoff= 35i =ff6 16x 16x 16(99999 747 0000s99999 747 per task) ......0000fnc 19,cutoff= 35i =ff6 16x 16x 16(99999 747 0000s99999 747 per task) ......0000fnc 20,cutoff= 35i =ff6 16x 16x 16(99999 737 0000s99999 737 per task) ......0000fnc 21,cutoff= 35i =ff6 16x 16x 16(99999 747 0000s99999 747 per task) ......0000fnc 22,cutoff= 35i =ff6 16x 16x 16(99999 737 0000s99999 737 per task) ......0000fnc 23,cutoff= 35i =ff6 16x 16x 16(99999 736 0000s99999 736 per task) ......0000fnc 24,cutoff= 35i =ff6 16x 16x 16(99999 737 0000s99999 737 per task) ......0000fnc 25,cutoff= 35i =ff6 16x 16x 16(99999 747 0000s99999 747 per task) ......0000fnc 26,cutoff= 35i =ff6 16x 16x 16(99999 750 0000s99999 750 per task) ......0000fnc 27,cutoff= 35i =ff6 16x 16x 16(99999 734 0000s99999 734 per task) ......0000fnc 28,cutoff= 35i =ff6 16x 16x 16(99999 750 0000s99999 750 per task) ......0000fnc 29,cutoff= 35i =ff6 16x 16x 16(99999 737 0000s99999 737 per task) ......0000fnc 30,cutoff= 35i =ff6 16x 16x 16(99999 737 0000s99999 737 per task) ......0000fnc 31,cutoff= 35i =ff6 16x 16x 16(99999 734 0000s99999 734 per task) ......0000fnc 32,cutoff= 35i =ff6 16x 16x 16(99999 733 0000s99999 733 per task) ......0000fnc 33,cutoff= 35i =ff6 16x 16x 16(99999 745 0000s99999 745 per task) ......0000fnc 34,cutoff= 35i =ff6 16x 16x 16(99999 750 0000s99999 750 per task) ......0000fnc 35,cutoff= 35i =ff6 16x 16x 16(99999 747 0000s99999 747 per task) ......0000fnc 36,cutoff= 35i =ff6 16x 16x 16(99999 750 0000s99999 750 per task) ......0000fnc 37,cutoff= 35i =ff6 16x 16x 16(99999 745 0000s99999 745 per task) ......0000fnc 38,cutoff= 35i =ff6 16x 16x 16(99999 733 0000s99999 733 per task) ......0000fnc 39,cutoff= 35i =ff6 16x 16x 16(99999 734 0000s99999 734 per task) ......0000fnc 40,cutoff= 35i =ff6 16x 16x 16(99999 747 0000s99999 747 per task) ......0000fnc 41,cutoff= 35i =ff6 16x 16x 16(99999 737 0000s99999 737 per task) ......0000fnc 42,cutoff= 35i =ff6 16x 16x 16(99999 750 0000s99999 750 per task) ......0000fnc 43,cutoff= 35i =ff6 16x 16x 16(99999 734 0000s99999 734 per task) ......0000fnc 44,cutoff= 35i =ff6 16x 16x 16(99999 750 0000s99999 750 per task) ......0000fnc 45,cutoff= 35i =ff6 16x 16x 16(99999 737 0000s99999 737 per task) ......0000fnc 46,cutoff= 35i =ff6 16x 16x 16(99999 737 0000s99999 737 per task) ......0000fnc 47,cutoff= 35i =ff6 16x 16x 16(99999 747 0000s99999 747 per task) ......0000fnc 48,cutoff= 35i =ff6 16x 16x 16(99999 747 0000s99999 747 per task) ......0000fnc 49,cutoff= 35i =ff6 16x 16x 16(99999 737 0000s99999 737 per task) ......0000fnc 50,cutoff= 35i =ff6 16x 16x 16(99999 736 0000s99999 736 per task) ......0000fnc 51,cutoff= 35i =ff6 16x 16x 16(99999 749 0000s99999 749 per task) ......0000fnc 52,cutoff= 35i =ff6 16x 16x 16(99999 750 0000s99999 750 per task) ......0000fnc 53,cutoff= 35i =ff6 16x 16x 16(99999 745 0000s99999 745 per task) ......0000fnc 54,cutoff= 35i =ff6 16x 16x 16(99999 747 0000s99999 747 per task) ......0000fnc 55,cutoff= 35i =ff6 16x 16x 16(99999 736 0000s99999 736 per task) ......0000fnc 56,cutoff= 35i =ff6 16x 16x 16(99999 750 0000s99999 750 per task) ......0000fnc 57,cutoff= 35i =ff6 16x 16x 16(99999 745 0000s99999 745 per task) ......0000fnc 58,cutoff= 35i =ff6 16x 16x 16(99999 733 0000s99999 733 per task) ......0000fnc 59,cutoff= 35i =ff6 16x 16x 16(99999 734 0000s99999 734 per task) ......0000fnc 60,cutoff= 35i =ff6 16x 16x 16(99999 747 0000s99999 747 per task) ......0000fnc 61,cutoff= 35i =ff6 16x 16x 16(99999 745 0000s99999 745 per task) ......0000fnc 62,cutoff= 35i =ff6 16x 16x 16(99999 733 0000s99999 733 per task) ......0000fnc 63,cutoff= 35i =ff6 16x 16x 16(99999 725 0000s99999 725 per task) techni pop4 iiii./ l2b1,b2,tnn:1ff43=......5.80.....ficticiouspmass3 7400000.k op: ootolerance= 100E-06 (= ,10 in 0askfnc ....ilereeeeeeeeeeeeE 0askfnc 0 oooooooooo summary of results 0. numb./ of electr 3 :.ect 4up3 7504.a0 =down3 7504.a0 .re pospace) 1ieV) ,b22= =EEEui07513900220(0 =E57024 41/1 3) 1ieV) 1E+0,b2329378y^2> k 13574860378.0=1.0>0 e39378.02/electr 3) exc-corr22= k e569738404 4024131 k 3924 40/electr 3) exc-corr22= =E35847435538.0=1.0>0-02696190026/electr 3) 00ructur22= =EE28943623000220(0 =E64472 41/1 3) K.S. kinetic2= k 82362517268.0t24131 k 059 31/electr 3) K.S. V_l22= =EE55238604900220(0 =E388100021/electr 3) K.S. V_nl2= =EE022661803002646751-1.45567occ=/electr 3) K.S. V_Hxc-2= k 19139476810.0t24131 k 478498.02/electr 3) K.S. V_xc2= =E46738422628.0=1.0>0-0211685002=/electr 3) K.S. V_so2= k 0000000000 4024131 k 00000 40/electr 3) Vissag Coefficiont ^2> =E22323287178.01 0.000 k>0 illoui illoui0 t op: 5 56 wet to 0.00010>00 k 2 =-0. 352 2.4gy2 2.5000 > . 014E5 wet to egy-2.13489138.02 99243467 wet to 0.000 k>0 illoui illoui0 t op: 5 56 wet to 0.00010>0 illoui 2 =->0-002 2.4gy2 2.5000 > . 0 illoui illoui0 t op: 5 56 wet to 0.0001->00 k 2 =-0. 0008 2.4gy2 2.5000 > . -b22941168is, egy-8015512408.02 99201422 wet to egy, 80433000-329653014E801112527565is, 0.000 k>0 illoui illoui0 t op: 5 56 wet to 0.0001->0615 k 2 =-ui0000 2.4gy2 2.5000 > . ,1.5101112527565is, egyl7.337875t0s,=1.0>0k e101112527565is, 0.000 k>0 illoui illoui0 t op: 5 56 wet to 0.00010>00 k 2 =-0. 352 2. 352 2.5000 > . ,1.3651112527368is, egy, 55697580-3296530 5103265682911ieV)0.000 k>0 illoui illoui0 t op: 5 56 wet to 0.00010>00 k =->0-002 2.4gy2 2.5000 > . 0 illoui illoui0 t op: 5 56 wet to 0.00010>00 k =-0. 0008 2.4gy2 2.5000 > . 0 illoui illoui0 t op: 5 56 wet to 0.0001->00 k =-ui0000 2. 352 2.5000 > . 00(01 10510eV) occ1/-32783118.02 99208.92 wet to egy68.1771960 402413114E2>-b22941168is, egy-2.146107 402413434E703265682911ieV)0.000 k>0 illoui illoui0 t op: 5 56 wet to 0.00010>0 ill k 2 =-ui2000 2. 352 2.5000 > . 0 illoui illoui0 1t op: 5 56 wet to 0.00010>0768ll-k 2 =-0.2000 2. 352 2.5000 > . 0 illoui illoui0 1t op: 5 56 wet to 0.00010>0615 k 0 zon-0. 0008 2.4gy2 2.5000 > . -b22941168is, egy-8015512108.02 99201422 wet to egy, 80434700-329653014E801112527565is, 0.000 k>0 illoui illoui0 1t op: 5 56 wet to 0.00010>00 k 0 zon-0.0000 2.4gy2 2.5000 > . 00(01 10510eV) occ1/-32782858.02 99208.92 wet to egy68.177197 402413114E2>-b22941168is, egy-2.146108 402413434E703265682911ieV)0.000 k>0 illoui illoui0 1t op: 5 56 wet to 0.0001->00 k 2 =-0.0000 2.4gy2 2.5000 > . 014E601112527368is, egy-2.13448608.02 9924346601112527368is, 0.000 k>0 illoui illoui0 1t op: 5 56 wet to 0.0001->0615 k 2 =-ui0000 2.4gy2 2.5000 > . -b22941168is, egy-802657818 40241317.23>-b22941168is, egy-805016762occ21.0>,1.360-b21453540is, egy-2.55008170-3296530 4901112527368is, occ=1.0>0 illoui0 illoui0 1t op: 5 56 wet to 0.00010>00 k 0 zon-0. =-2.4gy2 2.5000 > . ,1.51 wet to egy-5i3617818 s,=1.0>0k e33 wet to 0.000 k>0 illoui illoui0 1t op: 5 56 wet to 0.00010>00 k =-0. 0008 2.4gy2 2.5000 > . ,1.5101112527565is, egyl7.33785550s,=1.0>0k e101112527565is, 0.000 k>0 illoui illoui0 1t op: 5 56 wet to 0.00010>00 k =-0. 0008 2.4gy2 2.5000 > . , e 03265682911ieV)0.000 k>0 illoui illoui0 1t op: 5 56 wet to 0.0001->00 k =-0. 0008 2.4gy2 2.5000 > . -b22941168is, egy-802657841 40241317.23>-b22941168is, egy-805016859occ21.0>,1.360-b21453540is, egy-2.55008868 3296530 4901112527368is, occ=1.0>0 illoui0 illoui0 1t op: 5 56 wet to 0.00010>0 ill k =-0.2 =-2.4gy2 2.5000 > . -b22941168is, egy-805023161occ21.0>,1.3601112527368is, egy=1.55203250-3296530 5021112527368is, occ=1.0>0 illoui0 illoui0 2t op: 5 56 wet to 0.00010>0768ll k =-0.2 =-2.4gy2 2.5000 > . 0 illoui illoui0 2t op: 5 56 wet to 0.00010>0615 k 0 zon k 2 =-0. 352 2.5000 > . ,1.3651112527368is, egy, 55697390-3296530 5103265682911ieV)0.000 k>0 illoui illoui0 2t op: 5 56 wet to 0.00010>00 k 0 zon k 2 =-0. 352 2.5000 > . 0 illoui illoui0 2t op: 5 56 wet to 0.0001->00 k 2 =-0. 0008-2.4gy2 2.5000 > . ,1.51 wet to egy-5i3617895 s,=1.0>0k e33 wet to 0.000 k>0 illoui illoui0 2t op: 5 56 wet to 0.0001->0615 -0.2000 2. 35 =-2.4gy2 2.5000 > . 0 illoui illoui0 2t op: 5 56 wet to 0.00010>00 k 0 zon-0. 35 =-2.4gy2 2.5000 > . ,1.3651112527368is, egy, 55697780-3296530 5103265682911ieV)0.000 k>0 illoui illoui0 2t op: 5 56 wet to 0.00010>00 k =->0 =-0.2 2 2.5000 > . 0 illoui illoui0 2t op: 5 56 wet to 0.00010>00 k =-0. =-0.2 2 2.5000 > . 2b1E+0,b22811614is, egyl7.6174439 40241381.-3 wet to occ1/-2785528 40241317.5E01112527368is, egy68.24476668.02 992 646601112527368is, egy-2.18588538.02 992434E5 wet to 0.000 k>0 illoui illoui0 2t op: 5 56 wet to 0.0001->00 k =-ui =-0.2 2 2.5000 > . 00(01 10510eV) occ1/-32783118.02 99208.92 wet to egy68.177195900264675114E2>-b22941168is, egy-2.14610768.02 992434E703265682911ieV)0.000 k>0 illoui illoui0 2t op: 5 56 wet to 0.00010>0 ill k 2 =-ui =-0.2 2 2.5000 > . , e 03265682911ieV)0.000 k>0 illoui illoui0 3t op: 5 56 wet to 0.00010>0768ll-k 2 =-0. =-0.2 2 2.5000 > . 0 illoui illoui0 3t op: 5 56 wet to 0.00010>0615 k 0 zon-0.2 =-0.2 2 2.5000 > . 0 illoui illoui0 3t op: 5 56 wet to 0.00010>00 k 0 zon-0.2 =-0.2 2 2.5000 > . 0 illoui2 illoui0 3t op: 5 56 wet to 0.0001->00 k 2 =-0.2 =-0.2 2 2.5000 > . 0 illoui2 illoui0 3t op: 5 56 wet to 0.0001->0615 k 2 =-ui2 =-0.2 2 2.5000 > . 00(01 10510eV)0.000 k>0 illoui2 illoui0 3t op: 5 56 wet to 0.00010>00 k 0 zon k 2 =-0.2 2 2.5000 > . -b22941168is, egy-805023111occ21.0>,1.3601112527368is, egy=1.55203190-3296530 5021112527368is, occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>00 k =->00 =-0.2 2 2.5000 > . 00(01 10510eV) occ1/-32782858.02 99208.92 wet to egy68.177197 402413114E2>-b22941168is, egy-2.146108 402413434E703265682911ieV)0.000 k>0 illoui illoui0 3t op: 5 56 wet to 0.00010>00 k =-0.0 =-0.2 2 2.5000 > . 0 illoui2 illoui0 3t op: 5 56 wet to 0.0001->00 k =-ui0 =-0.2 2 2.5000 > . 0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>0 ill k =-0.0 2 =-0.2 2 2.5000 > . 00(01 10510eV)0.000 k>0 illoui2 illoui0 4t op: 5 56 wet to 0.00010>0768ll k =-0.0 2 =-0.2 2 2.5000 > . -b22941168is, egy-8026578208.02 99207.23>-b22941168is, egy-805016760occ21.0>,1.360-b21453540is, egy-2.55008328 3296530 4901112527368is, occ=1.0>0 illoui0 illoui0 4t op: 5 56 wet to 0.00010>0615 k 0 zon k 2 =-0.2 2 2.5000 > . 0 illoui illoui0 4t op: 5 56 wet to 0.00010>00 k 0 zon k 2 =-0.2 2 2.5000 > . 00(01 10510eV)0.000 k>0 illoui2 illoui0 4t op: 5 56 wet to 0.0001->00 k 2 =-0.2 =-0.2 2 2.5000 > . 00(01 10510eV)0.000 k>0 illoui2 illoui0 4t op: 5 56 wet to 0.0001->0615 -0.2000 2. 2 =-0.2 2 2.5000 > . 00(01 10510eV)0.000 k>0 illoui2 illoui0 4t op: 5 56 wet to 0.00010>00 k 0 zon-0. 2 =-0.2 2 2.5000 > . 0 illoui illoui0 4t op: 5 56 wet to 0.00010>00 k =-0. =-0.2 2 2.5000 > . 0 illoui illoui0 4t op: 5 56 wet to 0.00010>00 k 2 =-ui =-0.2 2 2.5000 > . -b22941168is, egy-805023033occ21.0>,1.3601112527368is, egy=1.55203630-3296530 5021112527368is, occ=1.0>0 illoui0 illoui0 4t op: 5 56 wet to 0.0001->00 k =-ui =-0.2 2 2.5000 > . -b22941168is, egy-802657848 40241317.23>-b22941168is, egy-805016850occ21.0>,1.360-b21453540is, egy-2.55009648 3296530 4901112527368is, occ=1.0>0 illoui0 illoui0 4t op: 5 56 wet to 0.00010>0 ill k =-0. =-0.2 2 2.5000 > . 0 illoui illoui0 5t op: 5 56 wet to 0.00010>0768ll k =-0. =-0.2 2 2.5000 > . 01.5101112527565is, egyl7.33788540s,=1.0>0k e101112527565is, 0.000 k>0 illoui illoui0 5t op: 5 56 wet to 0.00010>00 k 2 =-0. 352 2.0 2 2.5000 > . -b22941168is, egy-8015512580026467511422 wet to egy, 80431980-329653014E801112527565is, 0.000 k>0 illoui illoui0 5t op: 5 56 wet to 0.00010>0 illoui 2 =->0-002 2.0 2 2.5000 > . 00(01 10510eV) occ1/-32783260026467518.92 wet to egy68.17719538.02 992014E2>-b22941168is, egy-2.1461071 402413434E703265682911ieV)0.000 k>0 illoui illoui0 5t op: 5 56 wet to 0.0001->00 k 2 =-0. 0008 2.0 2 2.5000 > . ,14E601112527368is, egy-2.13448678.02 9924346601112527368is, 0.000 k>0 illoui illoui0 5t op: 5 56 wet to 0.0001->0615 k 2 =-ui0000 2.0 2 2.5000 > . -b22941168is, egy-802657862 40241317.23>-b22941168is, egy-805016904occ21.0>,1.360-b21453540is, egy-2.55009968 3296530 4901112527368is, occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.00010>00 k 0 zon k -002 2.0 2 2.5000 > . ,1.51 wet to egy-5i3617965 s,=1.0>0k e33 wet to 0.000 k>0 illoui illoui0 5t op: 5 56 wet to 0.00010>00 k =->0-002 2.0 2 2.5000 > . 00(01 10510eV) occ1/-32783260026467518.92 wet to egy68.17719548.02 992014E2>-b22941168is, egy-2.1461067 402413434E703265682911ieV)0.000 k>0 illoui illoui0 5t op: 5 56 wet to 0.00010>00 k =-0. 0008 2.0 2 2.5000 > . 0 illoui2 illoui0 5t op: 5 56 wet to 0.0001->00 k =-ui0000 2.0 2 2.5000 > . 0 illoui0 illoui0 5t op: 5 56 wet to 0.00010>0 ill k =->0-002 2.0 2 2.5000 > . 0 illoui illoui0 6t op: 5 56 wet to 0.00010>0768ll k =->0-002 2.0 2 2.5000 > . -b22941168is, egy-802657856 40241317.23>-b22941168is, egy-805016911occ21.0>,1.360-b21453540is, egy-2.55009328 3296530 4901112527368is, occ=1.0>0 illoui0 illoui0 6t op: 5 56 wet to 0.00010>0615 k 0 zon-0. 0008 2.0 2 2.5000 > . ,14E601112527368is, egy-2.13448628.02 9924346601112527368is, 0.000 k>0 illoui illoui0 6t op: 5 56 wet to 0.00010>00 k 0 zon-0.0000 2.0 2 2.5000 > . 0 illoui0 illoui0 6t op: 5 56 w08 to 0.0001->00 k =-ui0000 2.0 2 2.5000 > . 00(01 10510eV) occ1/-50166548.02 99213464>00(01 10510eV) occ1/-50165148.02 99213464>00(01 10510eV) occ, 2945825 40241348 wet1112527368is, oTieV) BAND2= =EEEui07513900220 === Sct 4Conta to 01 3 0. 7=...2.0 400 7,59762...2.0 400 0 ======================== == = diont ctera5o 1 33= ======================== Trans5o 1 33force removed:46751.2.0 751.2.0 751.2.0 ) 0 oooooooooo I 33 = dionts 0.I 33Posi 1 3s: oooooooo1 Coooo6751.2.0 751.2.0 751.2.0 ) - fixed oooooooo2 Coooo6751.1.36543oooo2.36099751.2.96551 ) - fixed oI 33Forces: oooooooo1 Coooo6751.2.0 751.2.0 751.2.0 ) oooooooo2 Coooo6751.2.0 751.2.0 751.2.0 ) ooooooooC.O.M.o6751.2.0 751.2.0 751.2.0 ) oooooooo oooooooo |F|ooooo ...2.0 40 oooooooo |F|/nctur2 ...2.0 40 oooooooo max|Fatom| ...2.0 401.0>0k eV/Angstrom) 0 opseudopotontsag is not correctly3formatted: oC.cpp2 0. pseudopotontsag is not correctly3formatted-bad bc=1.iou illo: oC.cpp2 0. G= 00 34183oooo0467 49751.2.00039 ) oooooooo o6751.2.0 670>00 16172751.2.0 670) oooooooo o6751.2.47483751.2.474820>00 42967 ) oooooooo oooooooo |S|ooooo =68.246538.0= oooooooo pressure -.1310.0t2au oooooooo ooooooo -.3858.03 Mbar oooooooo ooooooo -.3858.05 GPa oooooooo ooooooo -.38 49 atm 0 ====================== ==Stress ctera5o 1 33= ====================== 0 oooooooooo coulomb ooooooS2 ...0>002.07806751.2.03922751.2.0 12 ) oooooooo o6751.2.0 220 =E 6749751.2.00022 ) oooooooo o6751.2.02773751.2.02773751 =E 8284 ) oooooooo oooooooo |S|ooooo =68.14348 40 oooooooo pressure -.761occ21au oooooooo ooooooo -.2248.02 Mbar oooooooo ooooooo -.2248.04 GPa oooooooo ooooooo -.2218.08 atm 0 ====================== ==Stress ctera5o 1 33= ====================== 0 oooooooooo lo po ooooooS2 ...0>0.2.05030751 =E 2594751 =E 0052 ) oooooooo o6751 =E 00910>0.2.043100 =E 00910) oooooooo o6751 =E 1834751 =E 1834751.2.05354 ) oooooooo oooooooo |S|ooooo =68.92745 s,= oooooooo pressure 2.490occ21au oooooooo ooooooo 8.1448.02 Mbar oooooooo ooooooo 8.1448.04 GPa oooooooo ooooooo 8.1428.08 atm 0 ====================== ==Stress ctera5o 1 33= ====================== 0 oooooooooo nonlo po ooooooS2 ...0>0.2.048520 =E 240yl7. =E 0003 ) oooooooo o6751 =E 0006751.2.04199751 =E 00067) oooooooo o6751 =E 1719751 =E 1719751.2.05148 ) oooooooo oooooooo |S|ooooo =68.89161occ2 oooooooo pressure 2.473occ21au oooooooo ooooooo 8.13900220Mbar oooooooo ooooooo 8.1390024 GPa oooooooo ooooooo 8.139 48 atm 0 ====================== ==Stress ctera5o 1 33= ====================== 0 oooooooooo xc1o ooooooS2 ...0>0.2.27179751 =E16597751 =E 0005 ) oooooooo o6751 =E 0009751.2.23534751 =E 00097) oooooooo o6751 =E 9615751 =E 9615751l7.6583 ) oooooooo oooooooo |S|ooooo =68.099358.02 oooooooo pressure 2.265 402au oooooooo ooooooo 8.78000220Mbar oooooooo ooooooo 8.7800024 GPa oooooooo ooooooo 8.770 48 atm 0 ====================== ==Stress ctera5o 1 33= ====================== 0 oooooooooo xco ooooooS2 ...0>0.2.27179751 =E16597751 =E 0005 ) oooooooo o6751 =E 0009751.2.23534751 =E 00097) oooooooo o6751 =E 9615751 =E 9615751l7.6583 ) oooooooo oooooooo |S|ooooo =68.099358.02 oooooooo pressure 2.265 402au oooooooo ooooooo 8.78000220Mbar oooooooo ooooooo 8.7800024 GPa oooooooo ooooooo 8.770 48 atm 0 ====================== ==Stress ctera5o 1 33= ====================== 0 oooooooooo ewaldo ooooooS2 ...0>0.1.0498yl7. =E52453751.2.00024 ) oooooooo o6751.2.0 43751.2.90938751.2.0 42 ) oooooooo o6751 =E67091751 =E670900>0.1.1134 ) oooooooo oooooooo |S|ooooo =68.192858.02 oooooooo pressure 2.1020.0t2au oooooooo ooooooo k eg18.03 Mbar oooooooo ooooooo k eg18.05 GPa oooooooo ooooooo 297 49 atm 0 ====================== ==Stress ctera5o 1 33= ====================== 0 oooooooooo 1ieV) g= diont ooooooS2 ...0>0.=E 0054751 =E 00050>0.=E 0015 ) oooooooo o6751.2.00026751.2.00060751.2.000267) oooooooo o6751 =E 0003751 =E 0003751 =E 0052 ) oooooooo oooooooo |S|ooooo =68.10367occ2 oooooooo pressure 2.5510-331au oooooooo ooooooo 8.1628.02 Mbar oooooooo ooooooo 8.1628.02 GPa oooooooo ooooooo 8.1608.06 atm 0 002.00003751 =E 0002751 =E 00010) oooooooo o6751 =E 0002751 =E 0005751 =E 00010) oooooooo o6751 =E 0001751 =E 0001751 =E 0003 ) oooooooo oooooooo |S|ooooo =68.767710-34 oooooooo pressure -.377occ41au oooooooo ooooooo -.111occ21Mbar oooooooo ooooooo -.1110.0t2GPa oooooooo ooooooo -.1108.05 atm 0 k 1741428.02 oomain loop22c^2> k 384941 42 ooepilogurr22c^2> k 3868458.02 oo1ieV) ,b222c^2> k 597767 42 oocputnn:/ff43^2> k 142571 402ooo o6751 27,evala5o 1 3s,751 11 linesearches) 0 Tnn:1fpont doing 1ieV) ,b222ccccff43 ooFFTs ^2> k 8940138cc21 k 331116occ2 oodot products ^2> k 274576 40268.101695 s,= oogeodesic ^2> k 2122980 40268.786289occ2 ooffm_dgemm ^2> k 0 401.2.0 40 oofmf_dgemm ^2> k 0 401.2.0 40 oom_diagonV)ize ^2> k 0 401.2.0 40 oooo- m_tredq ^2> k 0 401.2.0 40 oooo- m_getdiags ^2> k 0 401.2.0 40 oooo- m_tqliq ^2> k 0 401.2.0 40 oooo- m_eigsrt ^2> k 0 401.2.0 40 ooexchange corre5o 1 33 ^2> k 108945 401.2.4y3499occ2 oolo popseudopotontsags ^2> k 141907occ2> k 5255E10-34 oonon-lo popseudopotontsags ^2> k 112741 401.2.417560occ2 ooexc-corrpotontsags ^2> k 261044occ2> k 9668310-34 oo00ructurinterac 1 33 c^2> k 5158428cc21 k 191053occ2 oostructure fac ors ^2> k 548145 s,2 k 0 eg17occt opphase fac ors ^2> k 0 401.2.0 40 oomasking and packing ^2> k 104812 401.2.388192occ2 ooqueurrfft ^2> k 6684818.02 68.2475868 32 ooqueurrfft (sessag) ^2> k 3879378.02> k 1436800 32 ooqueurrfft (message passing)^2> k 2478018.02 68.917782occ2 ooHFXrpotontsag ^2> k 0 401.2.0 40 ooqmmm LJ ^2> k 0 401.2.0 40 ooqmmm residuag Q ^2> k 0 401.2.0 40 o oooooe seaJOB COMPLET0511111675 grad==1.2DeV5 6:09l0>0askfnc 0ooSf43 E 0.133.2 oooooooo ok ok ok 0 oooooooooo********************************************************** oooooooooo*oooooooo oooooooooo* oooooooooo*oooooooo NWPW BAND2Ctera5o 1 33 oooooooooo* oooooooooo*oooooooo oooooooooo* oooooooooo*oo[(ION ==== = d* to/Stiefelomanifold implemonto 1 3)]oo* oooooooooo*oooooooo oooooooooo* oooooooooo*ooooooooo[ NorthWest Chemistry implemonto 1 3 ]ooooooooo* oooooooooo*ooooooooo oooooooooo* oooooooooo*oooooooooooooooovers1 3 #1.100 01/31/03751 oooooooooo* oooooooooo*oooooooooooooooo oooooooooo* oooooooooo*ooA pseudopotontsag plane-0000 band structure prog= mooo* oooooooooo*oowithocc=1.0>0 illousampling for optimizing cryseV)s,7* oooooooooo*ooslabs,7and polymers.ttDevelop===by Eric J. Bylaskaoooo* oooooooooo*oo, Edoardo Apra,7and Patrick Nicholseeeeeeeeeeeeooooooo* oooooooooo*oooooooooooooooo oooooooooo* oooooooooo********************************************************** oooooe seaJOB TEo 1051111111675 grad==1.2DeV5 6:09l0>0askfnc oooooooooo rinput data oBc=1.iou ZllouVec ors do not match!0. pseudopotontsag is not correctly3formatted: oC.cppooooo oooooooooo0. pseudopotontsag is not correctly3formatted---bad bc=1.iou illo: oC.cppooooo oooooooooo0. G= 05 op: 2,5 - error(before)=> k 591667occ5o675k 399999 41) op: 2,5 - error(afi./) ...2.8881780-15o675k 4 41) Warning - OrthogonV)izo 1 3 performed,.ect ,illo: 10>14 op: 2,5 - error(before)=> k 593639occ5o675k 399999 41) op: 2,5 - error(afi./) ...2.8881780-15o675k 4 41) Warning - OrthogonV)izo 1 3 performed,.ect ,illo: 10>18 op: 2,5 - error(before)=> k 593640occ5o675k 399999 41) op: 2,5 - error(afi./) ...2.1332270-14o675k 4 41) Warning - OrthogonV)izo 1 3 performed,.ect ,illo: 10>19 op: 2,5 - error(before)=> k 593615occ5o675k 399999 41) op: 2,5 - error(afi./) ...2.5319070-14o675k 4 41) Warning - OrthogonV)izo 1 3 performed,.ect ,illo: 10>21 op: 2,5 - error(before)=> k 591665occ5o675k 399999 41) op: 2,5 - error(afi./) ...2.1332270-14o675k 4 41) Warning - OrthogonV)izo 1 3 performed,.ect ,illo: 10>25 op: 2,5 - error(before)=> k 591668occ5o675k 399999 41) op: 2,5 - error(afi./) ...2.1332270-14o675k 4 41) Warning - OrthogonV)izo 1 3 performed,.ect ,illo: 10>33 op: 2,5 - error(before)=> k 7151E10-35o675k 399999 41) op: 2,5 - error(afi./) ...2.8881780-15o675k 4 41) Warning - OrthogonV)izo 1 3 performed,.ect ,illo: 10>35 op: 2,5 - error(before)=> k 593614occ5o675k 399999 41) op: 2,5 - error(afi./) ...2.1332270-14o675k 4 41) Warning - OrthogonV)izo 1 3 performed,.ect ,illo: 10>37 op: 2,5 - error(before)=> k 7151E10-35o675k 399999 41) op: 2,5 - error(afi./) ...2.8881780-15o675k 4 41) Warning - OrthogonV)izo 1 3 performed,.ect ,illo: 10>40 op: 2,5 - error(before)=> k 593638occ5o675k 399999 41) op: 2,5 - error(afi./) ...2.177666oc14o675k 4 41) Warning - OrthogonV)izo 1 3 performed,.ect ,illo: 10>47 op: 2,5 - error(before)=> k 5936110-35o675k 399999 41) op: 2,5 - error(afi./) ...2.177666oc14o675k 4 41) Warning - OrthogonV)izo 1 3 performed,.ect ,illo: 10>48 op: 2,5 - error(before)=> k 593638occ5o675k 399999 41) op: 2,5 - error(afi./) ...2.2664548c14o675k 4 41) Warning - OrthogonV)izo 1 3 performed,.ect ,illo: 10>54 op: 2,5 - error(before)=> k 593638occ5o675k 399999 41) op: 2,5 - error(afi./) ...2.3552710-14o675k 4 41) Warning - OrthogonV)izo 1 3 performed,.ect ,illo: 10>57 op: 2,5 - error(before)=> k 7151E10-35o675k 399999 41) op: 2,5 - error(afi./) ...2.0 401675k 4 41) Warning - OrthogonV)izo 1 3 performed,.ect ,illo: 10>60 op: 2,5 - error(before)=> k 593640occ5o675k 399999 41) op: 2,5 - error(afi./) ...2.177666oc14o675k 4 41) . Fixed 1 3 posi 1 3s:2,5 10>0.2 0 numb./ of processors used:4444444444444444 oprocessor grid44444444444:,5 10x,5 10x,5 4 op4 illelomapping :444444444hilb./t op 1 3s: oooooobou dary condi 1 3s periodic (vers1 33) op: 2,electr 3 ect 44444444= restricted ooooooexchange-corre5o 1 33= PBE96 (White7and Bird) p4 iiii./izo 1 3 elemontsrinvolved 1n thrrclusi./: oooooo1: Coooo corrrchargo: 4.asklmax=2 oooooooo commont :4P4 iiii./ized3(J.Phys.Chem., vol 100, p4ge 6966) Hamma3 psp oooooooo pseudpotontsag type ^2> k oooooooo highest angular compllont ^2> 2 oooooooo lo popotontsag used ^2> 2 oooooooo numb./ of non-lo poprojec 1 3s:2,54 oooooooo cutoff2 ...2.8000 2.8500 2.850 1ieV) chargo: ..2.0 atomic complsi 1 3: oooooC ^2>20 numb./ of electr 3s:2ect 4up 7514.a00 ect 4down 7514.a00(fouri./ space) numb./ of 1E+0,b2s:2,ect 4up 75175140 ect 4down 75175140(fouri./ space) supercell: oooooo5o tice:4444a125is 4.a900>02.361 ..2.0 > oooooooo a225is k =-4.722 ..2.0 > oooooooo a325is 1.3630>02.361 ..3.856 > ooooooreciprocal: b125is 1.536is k =-022 9 > oooooooo b225is, egyl7.1 331 =-022 9 > oooooooo b325is k =-ui0000 1.-3 > oooooo5o tice:4444a= =-4.722 .. b= =-4.722 .. c= =-4.722 oooooooo alpha=0 5t.996 beta=0 5t.996 gamma=0 5t.996 oooooovolume :444444474.5 op: 2,ewaldosummat1 3: cut = dius 7513.a00 and 8 oooooooo madelung= 1.79174723 obc=1.0>0 illo: oooooonumb./ of illoui0 ils:2,5 63 op: 2, 5 56 -ui016isks k 2 =-0. 352 2. 352>, k25is k egyl7.906003- 020 992op: 2, 5 56 -ui016isks k 2 =-ui0000 2. 352>, k25is k =-ui4003- 2.2 992op: 2, 5 56 -ui016isks k 0 2 =-ui0000 2. 352>, k25is, egy69- 04003- 2. 3592op: 2, 5 56 -ui016isks k 2 =-ui0000 2. 352>, k25is, 615751 04003- 2.2 992op: 2, 5 56 -ui016isks k 2 =-0. 352 2. 352>, k25is0 e22 ..2.4003- 2.65292op: 2, 5 56 -ui016isks k 2 =-0.2000 2. 352>, k25is k egyl9- 06 0022 992op: 2, 5 56 -ui016isks k 2 =-ui2000 2. 352>, k25is k egy122,48003- 2. 3592op: 2, 5 56 -ui016isks k 0 2 =-ui2000 2. 352>, k25is, egy1ui645 2.2 992op: 2, 5 56 -ui016isks k 2 =-ui2000 2. 352>, k25is-k egyl9- 06 00265292op: 2, 5 56 -ui016isks -k 2 =-0.2000 2. 352>, k25is, egyl7. 06 0022 092op: 2, 5 56 -ui016isks k 2 =-0.0000 2. 352>, k25is k 615751 00000 2. 3592op: 2, 5 56 -ui016isks k 2 =-ui0000 2.4gy2>, k25is k egyl7.90 =-ui4 992op: 2, 5 56 -ui016isks k =-ui0000 2. 352>, k25is k =-ui =-ui65292op: 2, 5 56 -ui016isks -k 2 =-ui0000 2.4gy2>, k25is-k egyl7.90 =-ui2 092op: 2, 5 56 -ui016isks k 2 =-0.0000 -2. 352>, k25is k 615751 00000 -0264675op: 2, 5 56 -ui016isks k 2 =-ui2000 2. 352>, k25is k egyl7.906003-8.02 992op: 2, 5 56 -ui016isks k 2 =-ui2000 2. 352>, k25is k egy67.210 380292op: 2, 5 56 -ui016isks k 0 2 =-ui2000 2. 352>, k25is k egy1u- 06 0022 092op: 2, 5 56 -ui016isks k =-0.2 =-2.4gy2>, k25is k egy122,48003--0264675op: 2, 5 56 -ui016isks k 2 =-0.2 =-2.4gy2>, k25is k egyl7.210 380875op: 2, 5 56 -ui016isks k 2 =-ui0000 2. 352>, k25is k e22 .-2.4003- 2.65292op: 2, 5 56 -ui016isks k 0 zon k 2 =-0. 352>, k25is k 61575-2.4003- 2.2 092op: 2, 5 56 -ui016isks k 0 2 =-ui0000 -2.4gy2>, k25is-k egyl7.904003--0264675op: 2, 5 56 -ui016isks k =-0.0000 -2.4gy2>, k25is k =-ui4003- 380875op: 2, 5 56 -ui016isks k 2 =-0.0000 -2.4gy2>, k25is k egy69-790 380992op: 2, 5 56 -ui016isks k 2 =-0.0000 k >, k25is k egy69-790 022 992op: 2, 5 56 -ui016isks k =-0.0000 k >, k25is k =-ui4003- 2.00092op: 2, 5 56 -ui016isks k 0 2 =-ui0000 k >, k25is, egy69- 04003- 2.2 992op: 2, 5 56 -ui016isks k 2 =-ui0000 2. >, k25is, 615751 04003- 2.0 992op: 2, 5 56 -ui016isks k 2 =-0. 352 2. >, k25is, e22 ..2.4003- 2.2 992op: 2, 5 56 -ui016isks k 0 zon-0.2 =-0.2 2>, k25is k egyl9- 06 00200092op: 2, 5 56 -ui016isks k 2 =-ui2 =-0.2 2>, k25is k egy122,48003- 2.2 992op: 2, 5 56 -ui016isks k 0 2 =-ui2000 2. >, k25is, egy122,48003- 2.4 992op: 2, 5 56 -ui016isks k 2 =-ui2000 2. >, k25is, egyl9- 06 0022 992op: 2, 5 56 -ui016isks k 0 zon k 2 =-0.2 2>, k25is k egyl7.906003--2. 3592op: 2, 5 56 -ui016isks k =->00 =-0.2 2>, k25is k 615751 00000 2.2 992op: 2, 5 56 -ui016isks k =-0.0 =-0.2 2>, k25is k egyl7.90 =-ui0 992op: 2, 5 56 -ui016isks k 0 2 =-ui0 =-0.2 2>, k25is k 0 2 =-ui0 =-0.2 992op: 2, 5 56 -ui016isks k 2 =-ui0 2 =-0.2 2>, k25is k egy11.673 00264592op: 2, 5 56 -ui016isks k =->00 =-0.2 2>, k25is k 615751 00000 -022 992op: 2, 5 56 -ui016isks k 0 zon k 2 =-0.2 2>, k25is k egyl7.906003-8.00 992op: 2, 5 56 -ui016isks k 2 = k 2 =-0.2 2>, k25is k 46yl9- 06 0022 992op: 2, 5 56 -ui016isks k 0 2 =-ui2000 -2. >, k25is, egy122,48003-00264592op: 2, 5 56 -ui016isks k 2000 2. 2 =-0.2 2>, k25is k egy122,48003--022 992op: 2, 5 56 -ui016isks k 0 zon 2. 2 =-0.2 2>, k25is k egyl7.210 380499op: 2, 5 56 -ui016isks k 0 zon k 0000 k >, k25is k e22 .-2.4003- 2.2 992op: 2, 5 56 -ui016isks k 2 =-ui0000 -2. >, k25is, 615751 04003-00264592op: 2, 5 56 -ui016isks k 0 2 =-ui0000 -2. >, k25is, egy69- 04003--022 992op: 2, 5 56 -ui016isks k 2 =-ui0000 -2. >, k25is k =-ui4003- 380499op: 2, 5 56 -ui016isks k 0 zon-ui0000 -2. >, k25is k egyl7.906003-8.02 092op: 2, 5 56 -ui016isks k 0 zon-ui0000 k >, k25is k egyl7.906003-8.064592op: 2, 5 56 -ui016isks k 2000 2.0000 k >, k25is k =-ui4003- 32 992op: 2, 5 56 -ui016isks k 0 2 =-ui0000 2.0 >, k25is, egy69- 04003--024 992op: 2, 5 56 -ui016isks k 2 =-ui0000 2.0 >, k25is, 615751 04003-0022 992op: 2, 5 56 -ui016isks k 0 zon k -002 2.0 >, k25is k e22 .-2.4003- 2.00092op: 2, 5 56 -ui016isks k =->0-002 2.0 2>, k25is k egyl7.210 32 992op: 2, 5 56 -ui016isks k 2 =-ui2000 2.0 2>, k25is k egy122,48003--020 992op: 2, 5 56 -ui016isks k 0 2 =-ui2000 2.0 2>, k25is, egy122,48003-0022 992op: 2, 5 56 -ui016isks k =->0-002 2.0 2>, k25is k egyl7- 06 00200092op: 2, 5 56 -ui016isks k =->0-002 2.0 2>, k25is k egy69-787003-8.02 992op: 2, 5 56 -ui016isks k =->00002 2.0 2>, k25is k 615751 00000 -020 992op: 2, 5 56 -ui016isks k 2 =-ui0002 2.0 2>, k25is k egyl7.900000 -022 992op: 2, 5 56 -ui008isks k 0 2 =-ui0 =-0. >, k25is k =-ui =-ui > ocomputo 1 3V) g=ids: oooooodensitxactttcutoff= 7ui =ff6 16x 16x 166751 1875 0000s751 1875 per task) op: 2,0000fnc 1tcutoff= 35i =ff6 16x 16x 166751 745 0000s751 745 per task) op: 2,0000fnc 2tcutoff= 35i =ff6 16x 16x 166751 750 0000s751 750 per task) op: 2,0000fnc 3tcutoff= 35i =ff6 16x 16x 166751 749 0000s751 749 per task) op: 2,0000fnc 4tcutoff= 35i =ff6 16x 16x 166751 736 0000s751 736 per task) op: 2,0000fnc 5tcutoff= 35i =ff6 16x 16x 166751 729 0000s751 729 per task) op: 2,0000fnc 6tcutoff= 35i =ff6 16x 16x 166751 750 0000s751 750 per task) op: 2,0000fnc 7tcutoff= 35i =ff6 16x 16x 166751 734 0000s751 734 per task) op: 2,0000fnc 8tcutoff= 35i =ff6 16x 16x 166751 750 0000s751 750 per task) op: 2,0000fnc 9tcutoff= 35i =ff6 16x 16x 166751 737 0000s751 737 per task) op: 2,0000fnc 10tcutoff= 35i =ff6 16x 16x 166751 737 0000s751 737 per task) op: 2,0000fnc 11tcutoff= 35i =ff6 16x 16x 166751 749 0000s751 749 per task) op: 2,0000fnc 12tcutoff= 35i =ff6 16x 16x 166751 750 0000s751 750 per task) op: 2,0000fnc 13tcutoff= 35i =ff6 16x 16x 166751 745 0000s751 745 per task) op: 2,0000fnc 14tcutoff= 35i =ff6 16x 16x 166751 729 0000s751 729 per task) op: 2,0000fnc 15tcutoff= 35i =ff6 16x 16x 166751 736 0000s751 736 per task) op: 2,0000fnc 16tcutoff= 35i =ff6 16x 16x 166751 736 0000s751 736 per task) op: 2,0000fnc 17tcutoff= 35i =ff6 16x 16x 166751 737 0000s751 737 per task) op: 2,0000fnc 18tcutoff= 35i =ff6 16x 16x 166751 729 0000s751 729 per task) op: 2,0000fnc 19tcutoff= 35i =ff6 16x 16x 166751 729 0000s751 729 per task) op: 2,0000fnc 20tcutoff= 35i =ff6 16x 16x 166751 737 0000s751 737 per task) op: 2,0000fnc 21tcutoff= 35i =ff6 16x 16x 166751 729 0000s751 729 per task) op: 2,0000fnc 22tcutoff= 35i =ff6 16x 16x 166751 737 0000s751 737 per task) op: 2,0000fnc 23tcutoff= 35i =ff6 16x 16x 166751 736 0000s751 736 per task) op: 2,0000fnc 24tcutoff= 35i =ff6 16x 16x 166751 737 0000s751 737 per task) op: 2,0000fnc 25tcutoff= 35i =ff6 16x 16x 166751 729 0000s751 729 per task) op: 2,0000fnc 26tcutoff= 35i =ff6 16x 16x 166751 750 0000s751 750 per task) op: 2,0000fnc 27tcutoff= 35i =ff6 16x 16x 166751 734 0000s751 734 per task) op: 2,0000fnc 28tcutoff= 35i =ff6 16x 16x 166751 750 0000s751 750 per task) op: 2,0000fnc 29tcutoff= 35i =ff6 16x 16x 166751 737 0000s751 737 per task) op: 2,0000fnc 30tcutoff= 35i =ff6 16x 16x 166751 737 0000s751 737 per task) op: 2,0000fnc 31tcutoff= 35i =ff6 16x 16x 166751 734 0000s751 734 per task) op: 2,0000fnc 32tcutoff= 35i =ff6 16x 16x 166751 733 0000s751 733 per task) op: 2,0000fnc 33tcutoff= 35i =ff6 16x 16x 166751 725 0000s751 725 per task) op: 2,0000fnc 34tcutoff= 35i =ff6 16x 16x 166751 750 0000s751 750 per task) op: 2,0000fnc 35tcutoff= 35i =ff6 16x 16x 166751 729 0000s751 729 per task) op: 2,0000fnc 36tcutoff= 35i =ff6 16x 16x 166751 750 0000s751 750 per task) op: 2,0000fnc 37tcutoff= 35i =ff6 16x 16x 166751 725 0000s751 725 per task) op: 2,0000fnc 38tcutoff= 35i =ff6 16x 16x 166751 733 0000s751 733 per task) op: 2,0000fnc 39tcutoff= 35i =ff6 16x 16x 166751 734 0000s751 734 per task) op: 2,0000fnc 40tcutoff= 35i =ff6 16x 16x 166751 729 0000s751 729 per task) op: 2,0000fnc 41tcutoff= 35i =ff6 16x 16x 166751 737 0000s751 737 per task) op: 2,0000fnc 42tcutoff= 35i =ff6 16x 16x 166751 750 0000s751 750 per task) op: 2,0000fnc 43tcutoff= 35i =ff6 16x 16x 166751 734 0000s751 734 per task) op: 2,0000fnc 44tcutoff= 35i =ff6 16x 16x 166751 750 0000s751 750 per task) op: 2,0000fnc 45tcutoff= 35i =ff6 16x 16x 166751 737 0000s751 737 per task) op: 2,0000fnc 46tcutoff= 35i =ff6 16x 16x 166751 737 0000s751 737 per task) op: 2,0000fnc 47tcutoff= 35i =ff6 16x 16x 166751 729 0000s751 729 per task) op: 2,0000fnc 48tcutoff= 35i =ff6 16x 16x 166751 729 0000s751 729 per task) op: 2,0000fnc 49tcutoff= 35i =ff6 16x 16x 166751 737 0000s751 737 per task) op: 2,0000fnc 50tcutoff= 35i =ff6 16x 16x 166751 736 0000s751 736 per task) op: 2,0000fnc 51tcutoff= 35i =ff6 16x 16x 166751 749 0000s751 749 per task) op: 2,0000fnc 52tcutoff= 35i =ff6 16x 16x 166751 750 0000s751 750 per task) op: 2,0000fnc 53tcutoff= 35i =ff6 16x 16x 166751 745 0000s751 745 per task) op: 2,0000fnc 54tcutoff= 35i =ff6 16x 16x 166751 729 0000s751 729 per task) op: 2,0000fnc 55tcutoff= 35i =ff6 16x 16x 166751 736 0000s751 736 per task) op: 2,0000fnc 56tcutoff= 35i =ff6 16x 16x 166751 750 0000s751 750 per task) op: 2,0000fnc 57tcutoff= 35i =ff6 16x 16x 166751 725 0000s751 725 per task) op: 2,0000fnc 58tcutoff= 35i =ff6 16x 16x 166751 733 0000s751 733 per task) op: 2,0000fnc 59tcutoff= 35i =ff6 16x 16x 166751 734 0000s751 734 per task) op: 2,0000fnc 60tcutoff= 35i =ff6 16x 16x 166751 729 0000s751 729 per task) op: 2,0000fnc 61tcutoff= 35i =ff6 16x 16x 166751 745 0000s751 745 per task) op: 2,0000fnc 62tcutoff= 35i =ff6 16x 16x 166751 733 0000s751 733 per task) op: 2,0000fnc 63tcutoff= 35i =ff6 16x 16x 166751 725 0000s751 725 per task) techni pop4 iiii./s: ooooootnn:1ff43=oooooo5.80oooooficticiousomass 74 .k ooooootolerance=.100occ6 (= 0askfnc ooooitereeeeeeeeeeeeE 0askfnc 0 oooooooooo osummary of results o numb./ of electr 3s:2ect 4up 7514.a0 =down 7514.a0 (re pospace) 1ieV) ,b22= =EEEui0654988.02 6751 =E57023 41/1 3) 1ieV) 1E+0,b2329378y^2> k 13667411148.01o6751.2.341690026/electr 3) exc-corr22= k e55627Eui 401.0>0 k 3891 40/electr 3) exc-corr22= =E35868797618.01o6751-026967 40/electr 3) 00ructur22= =EE2905564428.02 6751 =E64528 41/1 3) K.S. kinetic2= k 82444987178.01o6751.2.206110.0t/electr 3) K.S. V_l22= =EE5495257078.02 6751 =E387380.0t/electr 3) K.S. V_nl2= =EE0320964028.02 992n k 258028cc2/electr 3) K.S. V_Hxc-2= k 19112542800021o6751.2.47781 40/electr 3) K.S. V_xc2= =E4676675220 41o6751-02116920.0t/electr 3) K.S. V_so2= k 0000000000 401.0>0 k 00000 40/electr 3) Vissag Coefficiont t^2> =E22274110628.02 occ=1.0>0 illoui0 illoui0 t op: 5 56 wet to 0.00010>00 k 2 =-0. 352 2.4 2 2.5000 > . -b22941168is, egy-804y49864 40241311.02>-b22941168is, egy-8080195428 329653,14E8>-b22941168is, egy-2.1338405 4024134346421112527368is, occ=1.0>0 illoui0 illoui0 t op: 5 56 wet to 0.00010>0 illoui 2 =->0-002 2.4 2 2.5000 > . -b22941168is, egy-801781315 40241314.8401112527368is, egy=1.0454201 402413434E501112527368is, occ=1.0>0 illoui0 illoui0 t op: 5 56 wet to 0.0001->00 k 2 =-0. 0008 2.4 2 2.5000 > . 014E603265682911ieV) occ=1.0>0 illoui0 illoui0 t op: 5 56 wet to 0.0001->0615 k 2 =-ui0000 2.4 2 2.5000 > . -b22941168is, egy-805676644 cc21.0>,1.5 500(01 10510eV) occ1/-3518590occ21( > k e501112527368is, occ=1.0>0 illoui0 illoui0 t op: 5 56 wet to 0.00010>00 k 2 =-0. 352 2. 352 2.5000 > . ,1.38 wet to egy-022 25063occ21.0>0 4703265682911ieV)0.000 k>0 illoui illoui0 t op: 5 56 wet to 0.00010>00 k =->0-002 2.4 2 2.5000 > . 09.21500(01 10510eV) occ1/-32935168.02 992n8.96>-b22941168is, egy-801781309 40241314.8401112527368is, egy=1.0454200 402413434E501112527368is, occ=1.0>0 illoui0 illoui0 t op: 5 56 wet to 0.00010>00 k =-0. 0008 2.4 2 2.5000 > . -b22941168is, egy-802798681 40241317.6et1112527368is, egy-802460536 40241316.6903265682911ieV) occ-1.1851531 40241345i 381112527368is, occ=1.0>0 illoui0 illoui0 t op: 5 56 wet to 0.0001->00 k =-ui0000 2. 352 2.5000 > . -b22941168is, egy-801781711 40241314.84 wet to egy-020454051 402413434E501112527368is, occ=1.0>0 illoui0 illoui0 t op: 5 56 wet to 0.00010>0 ill k 2 =-ui2000 2. 352 2.5000 > . -b22941168is, egy, e395733occ21.0>0 e241112527368is, occ=1.0>0 illoui0 illoui0 1t op: 5 56 wet to 0.00010>0768ll-k 2 =-0.2000 2. 352 2.5000 > . 0 e251112527368is, occ=1.0>0 illoui0 illoui0 1t op: 5 56 wet to 0.00010>0615 k 0 zon-0. 0008 2.4 2 2.5000 > . 014E603265682911ieV) occ=1.0>0 illoui0 illoui0 1t op: 5 56 wet to 0.00010>00 k 0 zon-0.0000 2.4 2 2.5000 > . -b22941168is, egy-801781716 40241314.84 wet to egy-020454052 402413434E501112527368is, occ=1.0>0 illoui0 illoui0 1t op: 5 56 wet to 0.0001->00 k 2 =-0.0000 2.4 2 2.5000 > . ,14E8>00(01 10510eV) occ, 13380928.02 9924346411112527368is, occ=1.0>0 illoui0 illoui0 1t op: 5 56 wet to 0.0001->0615 k 2 =-ui0000 2.4 2 2.5000 > . -b22941168is, egy-805101373occ21.0>,1.38 wet to egy-022 20537occ21.0>0 4751112527368is, occ=1.0>0 illoui0 illoui0 1t op: 5 56 wet to 0.00010>00 k 0 zon-0. 0008-2.4 2 2.5000 > . -b22941168is, egy-80175377 40241314.77>-b22941168is, egy-805674671 cc21.0>,1.5 4-b22941168is, egy-8035221780-c21( > k e581112527368is, occ=1.0>0 illoui0 illoui0 1t op: 5 56 wet to 0.00010>00 k =-0. 0008 2.4 2 2.5000 > . -b22941168is, egy-805676692 cc21.0>,1.5 500(01 10510eV) occ1/-3518531occ21( > k e501112527368is, occ=1.0>0 illoui0 illoui0 1t op: 5 56 wet to 0.00010>00 k =-0. 0008 2.4 2 2.5000 > . -b22941168is, egy, e3957780-c21( >0 e241112527368is, occ=1.0>0 illoui0 illoui0 1t op: 5 56 wet to 0.0001->00 k =-0. 0008 2.4 2 2.5000 > . -b22941168is, egy-805101383occ21.0>,1.38 wet to egy-022 20560occ21.0>0 4751112527368is, occ=1.0>0 illoui0 illoui0 1t op: 5 56 wet to 0.00010>0 ill k =-0. 0008-2.4 2 2.5000 > . -b22941168is, egy-805102177occ21.0>,1.38 wet to egy-022 22045 s,=1.0>0 4751112527368is, occ=1.0>0 illoui0 illoui0 2t op: 5 56 wet to 0.00010>0768ll k =->0-002 -2.4 2 2.5000 > . 0 e251112527368is, occ=1.0>0 illoui0 illoui0 2t op: 5 56 wet to 0.00010>0615 k 0 zon k 2 =-0. 352 2.5000 > . ,1.38 wet to egy-022 25091occ21.0>0 4703265682911ieV)0.000 k>0 illoui illoui0 2t op: 5 56 wet to 0.00010>00 k 0 zon k 2 =-0. 352 2.5000 > . 0 illoui0 illoui0 2t op: 5 56 wet to 0.0001->00 k 2 =-0. 0008-2.4 2 2.5000 > . -b22941168is, egy-801753770 40241314.77>-b22941168is, egy-805674699 cc21.0>,1.5 4-b22941168is, egy-8035221070-c21( > k e581112527368is, occ=1.0>0 illoui0 illoui0 2t op: 5 56 wet to 0.0001->0615 -0.2000 2. 352 -2.4 2 2.5000 > . 0 e251112527368is, occ=1.0>0 illoui0 illoui0 2t op: 5 56 wet to 0.00010>00 k 0 zon-0. 352 -2.4 2 2.5000 > . ,1.38 wet to egy-022 25054occ21.0>0 4703265682911ieV)0.000 k>0 illoui illoui0 2t op: 5 56 wet to 0.00010>00 k =->0 =->0-002 2.5000 > . -b22941168is, egy-801781317 40241314.8401112527368is, egy=1.0454202 402413434E501112527368is, occ=1.0>0 illoui0 illoui0 2t op: 5 56 wet to 0.00010>00 k =-0. =->0-002 2.5000 > . o1E+0,b22811614is, egyl7.6189434 40241311.67>-b22941168is, egy-802798677002646751738et1112527368is, egy-8024605390026467516.6903265682911ieV) occ-1.1851534 40241345i 381112527368is, occ=1.0>0 illoui0 illoui0 2t op: 5 56 wet to 0.0001->00 k =-ui =->0-002 2.5000 > . -b22941168is, egy-801781710 40241314.84 wet to egy-020454056 402413434E501112527368is, occ=1.0>0 illoui0 illoui0 2t op: 5 56 wet to 0.00010>0 ill k 2 =-ui =->0-002 2.5000 > . -b22941168is, egy, e3958028cc21( >0 e241112527368is, occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>0768ll-k 2 =-0. =->0-002 2.5000 > . 0 e251112527368is, occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>0615 k 0 zon-0.2 =->0-002 2.5000 > . -b22941168is, egy-802798680002646751738et1112527368is, egy-8024605370026467516.6903265682911ieV) occ-1.1851532 40241345i 381112527368is, occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>00 k 0 zon-0.2 =->0-002 2.5000 > . 00(01 10510eV) occ, 25276748.02 992-6.8781112527368is, occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.0001->00 k 2 =-0.2 =->0-002 2.5000 > . 00(01 10510eV) occl7.3826641 4024131=E41>00(01 10510eV) occl7.3826271 4024131=E41>-b22941168is, egy-2.2390>10 402413-6.504-b22941168is, occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.0001->0615 k 2 =-ui2 =->0-002 2.5000 > . -b22941168is, egy-8017814130026467514.84 wet to egy-020453985 402413434E501112527368is, occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>00 k 0 zon k 2 =->0-002 2.5000 > . -b22941168is, egy-805102178occ21.0>,1.38 wet to egy-022 22077occ21.0>0 4751112527368is, occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>00 k =->00 =->0-002 2.5000 > . -b22941168is, egy-801781716 40241314.84 wet to egy-020454053 402413434E501112527368is, occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>00 k =-0.0 =->0-002 2.5000 > . 00(01 10510eV) occl7.3826646 4024131=E41>00(01 10510eV) occl7.3826265 4024131=E41>-b22941168is, egy-2.2390>10 402413-6.504-b22941168is, occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.0001->00 k =-ui0 =->0-002 2.5000 > . 02 992011E+0,b23293782is, egy68.65371438.02 99282.34t1112527368is, egy-806537042 40241382.34t1112527368is, egy-803228261 40241318.7E500(01 10510eV) occ, 25276048.02 992-6.8781112527368is, occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>0 ill k =-0.0 2 =->0-002 2.5000 > . -b22941168is, egy-802798882002646751738et1112527368is, egy-8024604848.02 99206.69500(01 10510eV) occ, 1851391 40241345i 381112527368is, occ=1.0>0 illoui0 illoui0 4t op: 5 56 wet to 0.00010>0768ll k =->00 2 =->0-002 2.5000 > . -b22941168is, egy-805101370occ21.0>,1.38 wet to egy-022 20561occ21.0>0 4751112527368is, occ=1.0>0 illoui0 illoui0 4t op: 5 56 wet to 0.00010>0615 k 0 zon k 2 =->0-002 2.5000 > . -b22941168is, egy, e3957978cc21( >0 e241112527368is, occ=1.0>0 illoui0 illoui0 4t op: 5 56 wet to 0.00010>00 k 0 zon k 2 =->0-002 2.5000 > . -b22941168is, egy-801781406 40241314.8401112527368is, egy=1.0453987 402413434E501112527368is, occ=1.0>0 illoui0 illoui0 4t op: 5 56 wet to 0.0001->00 k 2 =-0.2 =->0-002 2.5000 > . -b22941168is, egy-802798878002646751738et1112527368is, egy-8024604868.02 99206.69500(01 10510eV) occ, 1851393 40241345i 381112527368is, occ=1.0>0 illoui0 illoui0 4t op: 5 56 wet to 0.0001->0615 -0.2000 2. 2 =->0-002 2.5000 > . -b22941168is, egy-801781415 40241314.84 wet to egy-020453984 402413434E501112527368is, occ=1.0>0 illoui0 illoui0 4t op: 5 56 wet to 0.00010>00 k 0 zon-0. 2 =->0-002 2.5000 > . -b22941168is, egy, e3957318cc21( >0 e241112527368is, occ=1.0>0 illoui0 illoui0 4t op: 5 56 wet to 0.00010>00 k =-0. =->0-002 2.5000 > . 0 e251112527368is, occ=1.0>0 illoui0 illoui0 4t op: 5 56 wet to 0.00010>00 k 2 =-ui =->0-002 2.5000 > . -b22941168is, egy-805102188occ21.0>,1.38 wet to egy-022 22171occ21.0>0 4751112527368is, occ=1.0>0 illoui0 illoui0 4t op: 5 56 wet to 0.0001->00 k =-ui =->0-002 2.5000 > . -b22941168is, egy-805101373occ21.0>,1.38 wet to egy-022 20650occ21.0>0 4751112527368is, occ=1.0>0 illoui0 illoui0 4t op: 5 56 wet to 0.00010>0 ill k =-0. =->0-002 2.5000 > . -b22941168is, egy, e3957818cc21( >0 e241112527368is, occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.00010>0768ll k =->0 =->0-002 2.5000 > . -b22941168is, egy-805676634 cc21.0>,1.5 500(01 10510eV) occ1/-35188etocc21( > k e501112527368is, occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.00010>00 k 2 =-0. 352 2.0002 2.5000 > . 014E603265682911ieV) occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.00010>0 illoui 2 =->0-002 2.0002 2.5000 > . -b22941168is, egy-801781708 40241314.84 wet to egy-020454056 402413434E501112527368is, occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.0001->00 k 2 =-0. 0008 2.0002 2.5000 > . ,14E8>00(01 10510eV) occ, 1338099 4024134346411112527368is, occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.0001->0615 k 2 =-ui0000 2.0002 2.5000 > . -b22941168is, egy-805101379occ21.0>,1.38 wet to egy-022 20661occ21.0>0 4751112527368is, occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.00010>00 k 0 zon k -002 2.0002 2.5000 > . -b22941168is, egy-801753768 40241314.77>-b22941168is, egy-8056747etocc21( > 1.5 4-b22941168is, egy-8035220860-c21( > k e581112527368is, occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.00010>00 k =->0-002 2.0002 2.5000 > . -b22941168is, egy-801781709 40241314.84 wet to egy-020454052 402413434E501112527368is, occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.00010>00 k =-0. 0008 2.0002 2.5000 > . 00(01 10510eV) occl7.3826639 4024131=E41>00(01 10510eV) occl7.3826272 4024131=E41>-b22941168is, egy-2.2390>10 402413-6.504-b22941168is, occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.0001->00 k =-ui0000 2.0002 2.5000 > . 0 illoui0 illoui0 5t op: 5 56 wet to 0.00010>0 ill k =->0-002 2.0002 2.5000 > . -b22941168is, egy-802798877002646751738et1112527368is, egy-8024604868.02 99206.69500(01 10510eV) occ, 1851394 40241345i 381112527368is, occ=1.0>0 illoui0 illoui0 6t op: 5 56 wet to 0.00010>0768ll k =->0-002 2.0002 2.5000 > . -b22941168is, egy-805101386occ21.0>,1.38 wet to egy-022 20595 s,=1.0>0 4751112527368is, occ=1.0>0 illoui0 illoui0 6t op: 5 56 wet to 0.00010>0615 k 0 zon-0. 0008 2.0002 2.5000 > . ,14E8>00(01 10510eV) occ, 1338094 4024134346411112527368is, occ=1.0>0 illoui0 illoui0 6t op: 5 56 wet to 0.00010>00 k 0 zon-0.0000 2.0002 2.5000 > . 0 illoui0 illoui0 6t op: 5 56 w08 to 0.0001->00 k =-ui0000 2.0002 2.5000 > . -b22941168is, egy-805030892 40241313469>-b22941168is, egy-805030758 402413134689-b22941168is, egy, 2941>438.02 992-88is4-b22941168is, oTieV) BAND2= =EEEui0654988.020 === Sct 4Conta to 01 3 o =ooo2.0000000000000008.020 ,59762ooo2.0000000000000008.020 Writing CryseV)lographic Inform 01 3 File:./perm5/diamondfcc555.opt.cif eg- cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm5/diamondfcc.movecs0 == Timing cputnn:1t 4seconds eprologurr22t^2> k 207409 4t opmat 4loop22t^2> k 112447 4t opepilogurr22t^2> k 2799820026 1ieV) ,b222t^2> k 275854 4t opcputnn:/ff43^2> k 432489occ21111111(11111126 evala5o 1 3s,11111111 linesearches) 0 Tnn:1fpont doing 1ieV) ,b222ttttff43 opFFTs ^2> k 72 954occ21-80281790occt opdot products ^2> k 186521 402 k 717387occt opgeodesic ^2> k 180488 402 k 694186occt opffm_dgemm ^2> k 0000008.02> k 0000008.02 opfmf_dgemm ^2> k 0000008.02> k 0000008.02 opm_diag 3V)ize ^2> k 0000008.02> k 0000008.02 opeg- m_tredq ^2> k 0000008.02> k 0000008.02 opeg- m_getdiags ^2> k 0000008.02> k 0000008.02 opeg- m_tqliq ^2> k 0000008.02> k 0000008.02 opeg- m_ 5 srt ^2> k 0000008.02> k 0000008.02 opexchange corre5o 1 33 ^2> k 886626occ21-80341010occt oplo popseudopotontials ^2> k 139236occ351 0405525occ5 oonon-lo popseudopotontials ^2> k 686274occ21-80263951occt opexc-corrpotontials ^2> k 221157occt> k 8506048-0t op00ructur ileract1 33 ^2> k 282407occt> k 108618 cct opstructure factors ^2> k 287120occt> k 148892 cct opphase factors ^2> k 0000008.02> k 0000008.02 opmasking and packing ^2> k 742330occ21-802855128cct opqueurrfft ^2> k 565391 402 020 9458 cc2 opqueurrfft (sessag) ^2> k 226805 402 k 125694 cc2 opqueurrfft (message passing)^2> k 211516 402 k 8135228cct opHFXrpotontial ^2> k 0000008.02> k 0000008.02 opqmmm LJ ^2> k 0000008.02> k 0000008.02 opqmmm residual Q ^2> k 0000008.02> k 0000008.02 o egy-e seaJOB COMPLET0511111675 grad==1.2DeV5 6:.2l0>0askfnc Line search:o egy-ff43=o68is grad=-9.9Dcc6 hess=o681Dcc42= "geometry",1.889725989 1i convert 1i a.u.) ,1.889725989 1i convert 1i a.u.) 0 illousampling for optimizing cryseV)s,1*Eric J. Bylaska6666*0askfnc t put data occ=1.ioun ZllouVectors do not match! Error reading psi - ba==unitcell eg- Ignored if thrrfo1.0wing p4 iiii./ is set eg- set nwpw:psi_nolattice .true. >Error reading psi - ba==unitcell eg- Ignored if thrrfo1.0wing p4 iiii./ is set eg- set nwpw:psi_nolattice .true. >Error reading psi - ba==unitcell eg- Ignored if thrrfo1.0wing p4 iiii./ is set eg- set nwpw:psi_nolattice .true. t put psi filename:./perm5/diamondfcc.movecs0 k 976highest anga5or6compllont ^2> 2 976lo popotontial used ^2> 2 976numb./ of non-lo poprojec 1 3sloui4 976cutoff62ooo2.8000 2.8500 2.850 1ieV) cexcge:1662.000 atomic complsi 1 3l2op: 2C ^2>2 numb./ of electr 3s:2ect 4up 7514.a0 2ect 4down 7514.a0 (fouri./ space) numb./ of 1E+0,b2slouect 4up 7517514 2ect 4down 7517514 (fouri./ space) supercelll2op: 2,lattice:6666a125is 4.a9y1222.3 002001 92op: 2,,,,,,,,,,,,,a225is k 2is 4.728 002001 92op: 2,,,,,,,,,,,,,a325is 103 02.3 03.859 92op: 2,recipro p:1b125is 104053-.900000 -02543i92op: 2,,,,,,,,,,,,,b225is8.02 86661032966-02543i92op: 2,,,,,,,,,,,,,b325is k =-ui0000 106296> 2op: 2,lattice:6666a=is 4.728 03b=ooo4.728 033c=ooo4.7282op: 2,,,,,,,,,alpha=0 5t.953 beta=0 5t.953 gamma=0 5t.9532op: 2,volume :666666674.7 op: 2,ewald summa 1 3l6cut radius 7513.a0 2and 82op: 2,,,,,,,,,,,,,,,,,,,madelung=o6879174695 2obc=1.0>0 illol2op: 2,numb./ of illoui0 ilsloui0632op: 2, 5 56 wet ks k 2 =-0. 352 2. 352>, k25is k egyl7.9060yl7.210 992op: 2, 5 56 wet ks k 2 =-ui0000 2.4 2>, k25is k =-ui60yl7.212 992op: 2, 5 56 wet ks k 0 2 =-ui0000 2.4 2>, k25is, egy69- 04003- 2.43492op: 2, 5 56 wet ks k 2 =-ui0000 2.4 2>, k25is, 61469- 04003- 2.2 992op: 2, 5 56 wet ks k 2 =-0. 352 2. 352>, k25is0 e2169- 04003- 2.65192op: 2, 5 56 wet ks k 2 =-0.2000 2. 352>, k25is k 462 =-0.2 0022 992op: 2, 5 56 wet ks k 2 =-ui2000 2. 352>, k25is k 153 =-0.2 00243492op: 2, 5 56 wet ks k 0 2 =-ui2000 2. 352>, k25is, egy1ui645 2.2 992op: 2, 5 56 wet ks k 2 =-ui2000 2. 352>, k25is, egyl9- 06 00265192op: 2, 5 56 wet ks -k 2 =-0.2000 2. 352>, k25is- egyl7. 06 0022 092op: 2, 5 56 wet ks k 2 =-0.0000 2. 352>, k25is k 61469- 00000 2. 3492op: 2, 5 56 wet ks k 2 =-ui0000 2.4 2>, k25is k egyl7.90 =-ui6 992op: 2, 5 56 wet ks k =-ui0000 2.4 2>, k25is k =-ui =-ui65192op: 2, 5 56 wet ks -k 2 =-ui0000 2.4 2>, k25is-k egyl7.90 =-ui2 092op: 2, 5 56 wet ks k 2 =-0.0000 -2. 352>, k25is k 61469- 00000 -0264675op: 2, 5 56 wet ks k 2 =-ui2000 2. 352>, k25is k egyl7.906003-8.02 992op: 2, 5 56 wet ks k 2 =-ui2000 2. 352>, k25is k egy67.210 380192op: 2, 5 56 wet ks k 0 2 =-ui2000 2. 352>, k25is k egy1u- 06 0022 092op: 2, 5 56 wet ks k 2 =-ui2000 -2. 352>, k25is k egy122,48003--0264675op: 2, 5 56 wet ks k 2 =-0.2000 -2. 352>, k25is k egyl7.210 380992op: 2, 5 56 wet ks k 0 zon k 2 =-0. 352>, k25is k e2169- 04003- 2.65192op: 2, 5 56 wet ks k 0 zon k 2 =-0. 352>, k25is k 61469- 04003- 2.2 092op: 2, 5 56 wet ks k 0 2 =-ui0000 -2.4 2>, k25is-k egyl7.904003--0264675op: 2, 5 56 wet ks k 2 =-ui0000 -2.4 2>, k25is k =-ui602 380992op: 2, 5 56 wet ks k 0 zon-ui0000 -2.4 2>, k25is k egy69-790 380992op: 2, 5 56 wet ks k 0 zon-ui0000 k 2 >, k25is k egyl7.9060yl7-022 992op: 2, 5 56 wet ks k 2 =-ui0000 k 2 >, k25is k =-ui602 2.00022op: 2, 5 56 wet ks k 0 2 =-ui0000 k 2 >, k25is, egy69- 04003- 2.10892op: 2, 5 56 wet ks k 2 =-ui0000 2. 2 >, k25is, 61469- 04003- 2.0 992op: 2, 5 56 wet ks k 2 =-0. 352 2. 2 >, k25is, e2169- 04003- 2.2 992op: 2, 5 56 wet ks k 0 zon-0.2 =->0-002>, k25is k 462 =-0.2 00200022op: 2, 5 56 wet ks k 2 =-ui2 =->0-002>, k25is k 153 =-0.2 00210892op: 2, 5 56 wet ks k 0 2 =-ui2 =->0-002>, k25is, egy1ui645 2.0 992op: 2, 5 56 wet ks k 2 =-ui2 =->0-002>, k25is, egyl9- 06 0022 992op: 2, 5 56 wet ks k 0 zon-0 2 =-ui2000>, k25is k egyl7.906003--2. 3492op: 2, 5 56 wet ks k =->00 =->0-002>, k25is k 61469- 00000 2.10892op: 2, 5 56 wet ks k =-0.0 =->0-002>, k25is k egyl7.90 =-ui0 992op: 2, 5 56 wet ks k =-ui =-ui 2 >, k25is k =-ui =-ui2 992op: 2, 5 56 wet ks k 2 =-ui0 2 =-ui2000>, k25is k egy11.673 00264492op: 2, 5 56 wet ks k =->00 =-ui2000>, k25is k 61469- 00000 -022 992op: 2, 5 56 wet ks k 0 zon k 2 =->0-002>, k25is k egyl7.906003-8.00 992op: 2, 5 56 wet ks k 2 = k 2 =->0-002>, k25is k egyl9- 06 0022 992op: 2, 5 56 wet ks k 0 2 =-ui2 =->0-002>, k25is, egy1ui645 00264492op: 2, 5 56 wet ks k 2000 2. 2 =->0-002>, k25is k egy122,48003--022 992op: 2, 5 56 wet ks k 0 zon 2. 2 =->0-002>, k25is k egyl7.210 380499op: 2, 5 56 wet ks k 0 zon k 0000 k 2 >, k25is k e2169- 04003- 2.2 992op: 2, 5 56 wet ks k 2 =-ui =->0-00 >, k25is, 61469- 04003-00264492op: 2, 5 56 wet ks k 0 2 =-ui0000 -2. 2 >, k25is, egy69- 04003--022 992op: 2, 5 56 wet ks k 2 =-ui =->0-00 >, k25is k =-ui602 380499op: 2, 5 56 wet ks k 0 zon-ui =->0-00 >, k25is k egyl7.906003-8.02 092op: 2, 5 56 wet ks k 0 zon-ui = k >, k25is k egyl7.906003-8.064492op: 2, 5 56 wet ks k 2000 2. = k >, k25is k =-ui602 32 992op: 2, 5 56 wet ks k 0 2 =-ui0000 2.0 2 >, k25is, egy69- 04003--020 992op: 2, 5 56 wet ks k 2 =-ui0000 2.0 2 >, k25is, 61469- 04003-0022 992op: 2, 5 56 wet ks k 0 zon k -002 2.000 >, k25is k e2169- 04003- 2.00022op: 2, 5 56 wet ks k =->0-002 2.0002>, k25is k egyl7.210 32 992op: 2, 5 56 wet ks k 2 =-ui2000 2.0002>, k25is k 153 =-0.2 -020 992op: 2, 5 56 wet ks k 0 2 =-ui2 = 2.0 2 >, k25is, egy122,48003-0022 992op: 2, 5 56 wet ks k 2 =->0-002 2.0002>, k25is k egyl7- 06 00200092op: 2, 5 56 wet ks k 0 zon k -002 2.0002>, k25is k egy69-787003-8.02 992op: 2, 5 56 wet ks k =->00002 2.0002>, k25is k 61469- 00000 -020 992op: 2, 5 56 wet ks k 2 =-ui0002 2.0002>, k25is k egyl7.900000 -022 992op: 2, 5 56 w08 ks k =-ui =-ui >, k25is k =-ui =-ui > 2ocomputo 1 3al gridsl2op: 2,densityp: 2,cutoff= 7ui =ff6 16x 16x 16(111111875 0000s111111875 per task) op: 2,0000fnc 1,cutoff= 35i =ff6 16x 16x 16(11111 745 0000s11111 745 per task) op: 2,0000fnc 2,cutoff= 35i =ff6 16x 16x 16(11111 750 0000s11111 750 per task) op: 2,0000fnc 3,cutoff= 35i =ff6 16x 16x 16(11111 749 0000s11111 749 per task) op: 2,0000fnc 4,cutoff= 35i =ff6 16x 16x 16(11111 736 0000s11111 736 per task) op: 2,0000fnc 5,cutoff= 35i =ff6 16x 16x 16(11111 743 0000s11111 743 per task) op: 2,0000fnc 6,cutoff= 35i =ff6 16x 16x 16(11111 750 0000s11111 750 per task) op: 2,0000fnc 7,cutoff= 35i =ff6 16x 16x 16(11111 734 0000s11111 734 per task) op: 2,0000fnc 8,cutoff= 35i =ff6 16x 16x 16(11111 750 0000s11111 750 per task) op: 2,0000fnc 9,cutoff= 35i =ff6 16x 16x 16(11111 737 0000s11111 737 per task) op: 2,0000fnc 10,cutoff= 35i =ff6 16x 16x 16(11111 737 0000s11111 737 per task) op: 2,0000fnc 11,cutoff= 35i =ff6 16x 16x 16(11111 749 0000s11111 749 per task) op: 2,0000fnc 12,cutoff= 35i =ff6 16x 16x 16(11111 750 0000s11111 750 per task) op: 2,0000fnc 13,cutoff= 35i =ff6 16x 16x 16(11111 745 0000s11111 745 per task) op: 2,0000fnc 14,cutoff= 35i =ff6 16x 16x 16(11111 747 0000s11111 747 per task) op: 2,0000fnc 15,cutoff= 35i =ff6 16x 16x 16(11111 736 0000s11111 736 per task) op: 2,0000fnc 16,cutoff= 35i =ff6 16x 16x 16(11111 736 0000s11111 736 per task) op: 2,0000fnc 17,cutoff= 35i =ff6 16x 16x 16(11111 737 0000s11111 737 per task) op: 2,0000fnc 18,cutoff= 35i =ff6 16x 16x 16(11111 747 0000s11111 747 per task) op: 2,0000fnc 19,cutoff= 35i =ff6 16x 16x 16(11111 745 0000s11111 745 per task) op: 2,0000fnc 20,cutoff= 35i =ff6 16x 16x 16(11111 737 0000s11111 737 per task) op: 2,0000fnc 21,cutoff= 35i =ff6 16x 16x 16(11111 743 0000s11111 743 per task) op: 2,0000fnc 22,cutoff= 35i =ff6 16x 16x 16(11111 737 0000s11111 737 per task) op: 2,0000fnc 23,cutoff= 35i =ff6 16x 16x 16(11111 736 0000s11111 736 per task) op: 2,0000fnc 24,cutoff= 35i =ff6 16x 16x 16(11111 737 0000s11111 737 per task) op: 2,0000fnc 25,cutoff= 35i =ff6 16x 16x 16(11111 743 0000s11111 743 per task) op: 2,0000fnc 26,cutoff= 35i =ff6 16x 16x 16(11111 750 0000s11111 750 per task) op: 2,0000fnc 27,cutoff= 35i =ff6 16x 16x 16(11111 734 0000s11111 734 per task) op: 2,0000fnc 28,cutoff= 35i =ff6 16x 16x 16(11111 750 0000s11111 750 per task) op: 2,0000fnc 29,cutoff= 35i =ff6 16x 16x 16(11111 737 0000s11111 737 per task) op: 2,0000fnc 30,cutoff= 35i =ff6 16x 16x 16(11111 737 0000s11111 737 per task) op: 2,0000fnc 31,cutoff= 35i =ff6 16x 16x 16(11111 734 0000s11111 734 per task) op: 2,0000fnc 32,cutoff= 35i =ff6 16x 16x 16(11111 733 0000s11111 733 per task) op: 2,0000fnc 33,cutoff= 35i =ff6 16x 16x 16(11111 741 0000s11111 741 per task) op: 2,0000fnc 34,cutoff= 35i =ff6 16x 16x 16(11111 750 0000s11111 750 per task) op: 2,0000fnc 35,cutoff= 35i =ff6 16x 16x 16(11111 745 0000s11111 745 per task) op: 2,0000fnc 36,cutoff= 35i =ff6 16x 16x 16(11111 750 0000s11111 750 per task) op: 2,0000fnc 37,cutoff= 35i =ff6 16x 16x 16(11111 741 0000s11111 741 per task) op: 2,0000fnc 38,cutoff= 35i =ff6 16x 16x 16(11111 733 0000s11111 733 per task) op: 2,0000fnc 39,cutoff= 35i =ff6 16x 16x 16(11111 734 0000s11111 734 per task) op: 2,0000fnc 40,cutoff= 35i =ff6 16x 16x 16(11111 746 0000s11111 746 per task) op: 2,0000fnc 41,cutoff= 35i =ff6 16x 16x 16(11111 737 0000s11111 737 per task) op: 2,0000fnc 42,cutoff= 35i =ff6 16x 16x 16(11111 750 0000s11111 750 per task) op: 2,0000fnc 43,cutoff= 35i =ff6 16x 16x 16(11111 734 0000s11111 734 per task) op: 2,0000fnc 44,cutoff= 35i =ff6 16x 16x 16(11111 750 0000s11111 750 per task) op: 2,0000fnc 45,cutoff= 35i =ff6 16x 16x 16(11111 737 0000s11111 737 per task) op: 2,0000fnc 46,cutoff= 35i =ff6 16x 16x 16(11111 737 0000s11111 737 per task) op: 2,0000fnc 47,cutoff= 35i =ff6 16x 16x 16(11111 745 0000s11111 745 per task) op: 2,0000fnc 48,cutoff= 35i =ff6 16x 16x 16(11111 747 0000s11111 747 per task) op: 2,0000fnc 49,cutoff= 35i =ff6 16x 16x 16(11111 737 0000s11111 737 per task) op: 2,0000fnc 50,cutoff= 35i =ff6 16x 16x 16(11111 736 0000s11111 736 per task) op: 2,0000fnc 51,cutoff= 35i =ff6 16x 16x 16(11111 749 0000s11111 749 per task) op: 2,0000fnc 52,cutoff= 35i =ff6 16x 16x 16(11111 750 0000s11111 750 per task) op: 2,0000fnc 53,cutoff= 35i =ff6 16x 16x 16(11111 745 0000s11111 745 per task) op: 2,0000fnc 54,cutoff= 35i =ff6 16x 16x 16(11111 746 0000s11111 746 per task) op: 2,0000fnc 55,cutoff= 35i =ff6 16x 16x 16(11111 736 0000s11111 736 per task) op: 2,0000fnc 56,cutoff= 35i =ff6 16x 16x 16(11111 750 0000s11111 750 per task) op: 2,0000fnc 57,cutoff= 35i =ff6 16x 16x 16(11111 741 0000s11111 741 per task) op: 2,0000fnc 58,cutoff= 35i =ff6 16x 16x 16(11111 733 0000s11111 733 per task) op: 2,0000fnc 59,cutoff= 35i =ff6 16x 16x 16(11111 734 0000s11111 734 per task) op: 2,0000fnc 60,cutoff= 35i =ff6 16x 16x 16(11111 746 0000s11111 746 per task) op: 2,0000fnc 61,cutoff= 35i =ff6 16x 16x 16(11111 745 0000s11111 745 per task) op: 2,0000fnc 62,cutoff= 35i =ff6 16x 16x 16(11111 733 0000s11111 733 per task) op: 2,0000fnc 63,cutoff= 35i =ff6 16x 16x 16(11111 725 0000s11111 725 per task) techni pop4 iiii./sl2op: 2,tnn:1ff43=oooooo5.80oooooficticiouspmass 7400000.k tolerance=.100occ6 (= ,10 in 0askfnc ilereeeeeeeeeeeeE 0askfnc 0 summary of results o numb./ of electr 3s:2ect 4up 7514.a0 =down 7514.a0 .re pospace) 1ieV) ,b22= =EEEui073612 42 ( 69- 0470240021/1 3) 1ieV) 1E+0,b2329378y^2> k 13579236838.021.0>, e3948 40/electr 3) exc-corr22= k e569084133 4024131 k 3923 40/electr 3) exc-corr22= =E3584840354 4t ( 69- 089621 40/electr 3) 00ructur22= =EE189488208 42 ( 69- 0644740021/1 3) K.S. kinetic2= k 8236601291 421.0>, 205920021/electr 3) K.S. V_l22= =EE552246984 42 ( 69- 038806 41/electr 3) K.S. V_nl2= =EE022881635 4024131, 255728cc2/electr 3) K.S. V_Hxc-2= k 1913816827 421.0>, 47845 40/electr 3) K.S. V_xc2= =E4673971042 4t ( 69- 011685 41/electr 3) K.S. V_so2= k 0000000000 4024131 k 00000 40/electr 3) Vissag Coefficiont ^2> =E2232099330o 4t occ=1.0>0 illoui0 illoui0 t op: 5 56 wet to 0.00010>00 k 2 =-0. 352 2.4 2 2.5000 > . -b22941168is, egy-804y38772 4024131=E99>-b22941168is, egy-807908308occ21.0>,2EE5>-b22941168is, egy-2.1348429 4024134346691112527368is, occ=1.0>0 illoui0 illoui0 t op: 5 56 wet to 0.00010>0 illoui 2 =->0-002 2.4 2 2.5000 > . 0 illoui0 illoui0 t op: 5 56 wet to 0.0001->00 k 2 =-0. 0008 2.4 2 2.5000 > . 014E881112527368is, occ=1.0>0 illoui0 illoui0 t op: 5 56 wet to 0.0001->0615 k 2 =-ui0000 2.4 2 2.5000 > . ,1.52>-b22941168is, egy68.96852>4occ21.0>,k e211112527368is, occ=1.0>0 illoui0 illoui0 t op: 5 56 wet to 0.00010>00 k 2 =-0. 352 2. 352 2.5000 > . 00(01 10510eV) occl7.50215etocc21( > 1.3603265682911ieV) egy, 556315tocc21( >-1.5e4-b22941168is, occ=1.0>0 illoui0 illoui0 t op: 5 56 wet to 0.00010>00 k =->0-002 2.4 2 2.5000 > . 0 illoui0 illoui0 t op: 5 56 wet to 0.00010>00 k =-0. 0008 2.4 2 2.5000 > . 00(01 10510eV) occl7.2788et6 40241317.58>-b22941168is, egy-802448272 40241306.66>-b22941168is, egy- 1858521 40241345i 501112527368is, occ=1.0>0 illoui0 illoui0 t op: 5 56 wet to 0.0001->00 k =-ui0000 2. 352 2.5000 > . 00(01 10510eV) occl7.1772409 40241314.823-b22941168is, egy, 1460750 4024134349751112527368is, occ=1.0>0 illoui0 illoui0 t op: 5 56 wet to 0.00010>0 ill k 2 =-ui2000 2. 352 2.5000 > . 00(01 10510eV) occ, 34713140cc21( >0 e 500(01 10510eV) occ=1.0>0 illoui0 illoui0 1t op: 5 56 wet to 0.00010>0768ll-k 2 =-0.2000 2. 352 2.5000 > . 00(01 10510eV) occ, 35081978cc21( >0 e5500(01 10510eV) occ=1.0>0 illoui0 illoui0 1t op: 5 56 wet to 0.00010>0615 k 0 zon-0. 0008 2.4 2 2.5000 > . 014E881112527368is, occ=1.0>0 illoui0 illoui0 1t op: 5 56 wet to 0.00010>00 k 0 zon-0.0000 2.4 2 2.5000 > . 00(01 10510eV) occl7.1772421 40241314.823-b22941168is, egy, 1460759 4024134349751112527368is, occ=1.0>0 illoui0 illoui0 1t op: 5 56 wet to 0.0001->00 k 2 =-0.0000 2.4 2 2.5000 > . ,2EE6E-b22941168is, egy, 1344550 4024134346591112527368is, occ=1.0>0 illoui0 illoui0 1t op: 5 56 wet to 0.0001->0615 k 2 =-ui0000 2.4 2 2.5000 > . ,1.36500(01 10510eV) occ, 549719tocc21( >-1.4903265682911ieV) occ=1.0>0 illoui0 illoui0 1t op: 5 56 wet to 0.00010>00 k 0 zon-0. =-2.4 2 2.5000 > . ,1.51>-b22941168is, egyl7.2432152occ21.0>,k e34-b22941168is, occ=1.0>0 illoui0 illoui0 1t op: 5 56 wet to 0.00010>00 k =-0. 0008 2.4 2 2.5000 > . ,1.52>-b22941168is, egy68.9685009occ21.0>,k e211112527368is, occ=1.0>0 illoui0 illoui0 1t op: 5 56 wet to 0.00010>00 k =-0. 0008 2.4 2 2.5000 > . 00(01 10510eV) occ, 34714990cc21( >0 e 500(01 10510eV) occ=1.0>0 illoui0 illoui0 1t op: 5 56 wet to 0.0001->00 k =-0. 0008 2.4 2 2.5000 > . ,1.36500(01 10510eV) occ, 5497262occ21( >-1.4903265682911ieV) occ=1.0>0 illoui0 illoui0 1t op: 5 56 wet to 0.00010>0 ill k =-0.2 =-2.4 2 2.5000 > . ,1.36 wet to egy-022515870occ21.0>0 5we3265682911ieV) occ=1.0>0 illoui0 illoui0 2t op: 5 56 wet to 0.00010>0768ll k =-0.2 =-2.4 2 2.5000 > . 00(01 10510eV) occ, 35082018cc21( >0 e5500(01 10510eV) occ=1.0>0 illoui0 illoui0 2t op: 5 56 wet to 0.00010>0615 k 0 zon k 2 =-0. 352 2.5000 > . 00(01 10510eV) occl7.5021450occ21( > 1.3603265682911ieV) egy, 5563140occ21( >-1.5e4-b22941168is, occ=1.0>0 illoui0 illoui0 2t op: 5 56 wet to 0.00010>00 k 0 zon k 2 =-0. 352 2.5000 > . 00(01 10510eV) occ, 35081108cc21( >0 e5500(01 10510eV) occ=1.0>0 illoui0 illoui0 2t op: 5 56 wet to 0.0001->00 k 2 =-0. 0008-2.4 2 2.5000 > . ,1.51>-b22941168is, egyl7.2432223occ21.0>,k e34-b22941168is, occ=1.0>0 illoui0 illoui0 2t op: 5 56 wet to 0.0001->0615 -0.2000 2. 35 =-2.4 2 2.5000 > . 00(01 10510eV) occ, 3508092 cc21.0>0 e5500(01 10510eV) occ=1.0>0 illoui0 illoui0 2t op: 5 56 wet to 0.00010>00 k 0 zon-0. 35 =-2.4 2 2.5000 > . 00(01 10510eV) occl7.5021561occ21( > 1.3603265682911ieV) egy, 556317tocc21( >-1.5e4-b22941168is, occ=1.0>0 illoui0 illoui0 2t op: 5 56 wet to 0.00010>00 k =->0 =-0.2 2 2.5000 > . 0 illoui0 illoui0 2t op: 5 56 wet to 0.00010>00 k =-0. =-0.2 2 2.5000 > . 2o1E+0,b22811614is, egyl7.6175129 40241311.63>00(01 10510eV) occl7.2788e34 40241317.58>-b22941168is, egy-802448261 40241306.66>-b22941168is, egy- 1858517 40241345i 501112527368is, occ=1.0>0 illoui0 illoui0 2t op: 5 56 wet to 0.0001->00 k =-ui =-0.2 2 2.5000 > . 00(01 10510eV) occl7.1772408 40241314.823-b22941168is, egy, 1460754 4024134349751112527368is, occ=1.0>0 illoui0 illoui0 2t op: 5 56 wet to 0.00010>0 ill k 2 =-ui =-0.2 2 2.5000 > . 00(01 10510eV) occ, 34714170cc21( >0 e 500(01 10510eV) occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>0768ll-k 2 =-0. =-0.2 2 2.5000 > . 00(01 10510eV) occ, 35080218cc21( >0 e5500(01 10510eV) occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>0615 k 0 zon-0.2 =-0.2 2 2.5000 > . 00(01 10510eV) occl7.2788e55 40241317.58>-b22941168is, egy-802448267 40241306.66>-b22941168is, egy- 1858519 40241345i 501112527368is, occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>00 k 0 zon-0.2 =-0.2 2 2.5000 > . 00(01 10510eV) occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.0001->00 k 2 =-0.2 =-0.2 2 2.5000 > . 0 illoui0 illoui0 3t op: 5 56 wet to 0.0001->0615 k 2 =-ui2 =-0.2 2 2.5000 > . 00(01 10510eV) occ.212 810048.02 99218.9281112527368is, egy68.1768631 40241314.813-b22941168is, egy, 1459912 40241343497>00(01 10510eV) occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>00 k 0 zon k 2 =-0.2 2 2.5000 > . ,1.36 wet to egy-022515866occ21.0>0 5we3265682911ieV) occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>00 k =->00 =-0.2 2 2.5000 > . 00(01 10510eV) occl7.1772421 40241314.823-b22941168is, egy, 1460760 4024134349751112527368is, occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>00 k =-0.0 =-0.2 2 2.5000 > . 0 illoui0 illoui0 3t op: 5 56 wet to 0.0001->00 k =-ui0 =-0.2 2 2.5000 > . 00(01 10510eV) occl7.65212140026467582.30>00(01 10510eV) occl7.3216262o 40241318.75>-b22941168is, egy-2.25323e5 40241346.89e3265682911ieV) occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>0 ill k =-0.0 2 =-0.2 2 2.5000 > . 00(01 10510eV) occ=1.0>0 illoui0 illoui0 4t op: 5 56 wet to 0.00010>0768ll k =-0.0 2 =-0.2 2 2.5000 > . ,1.36500(01 10510eV) occ, 5497198occ21( >-1.4903265682911ieV) occ=1.0>0 illoui0 illoui0 4t op: 5 56 wet to 0.00010>0615 k 0 zon k 2 =-0.2 2 2.5000 > . 00(01 10510eV) occ, 34715270cc21( >0 e 500(01 10510eV) occ=1.0>0 illoui0 illoui0 4t op: 5 56 wet to 0.00010>00 k 0 zon k 2 =-0.2 2 2.5000 > . 00(01 10510eV) occ.212 809848.02 99218.9281112527368is, egy68.1768632 40241314.813-b22941168is, egy, 1459923 40241343497>00(01 10510eV) occ=1.0>0 illoui0 illoui0 4t op: 5 56 wet to 0.0001->00 k 2 =-0.2 =-0.2 2 2.5000 > . 00(01 10510eV) occ=1.0>0 illoui0 illoui0 4t op: 5 56 wet to 0.0001->0615 -0.2000 2. 2 =-0.2 2 2.5000 > . 00(01 10510eV) occ.212 810178.02 99218.9281112527368is, egy68.1768628 40241314.813-b22941168is, egy, 1459906 40241343497>00(01 10510eV) occ=1.0>0 illoui0 illoui0 4t op: 5 56 wet to 0.00010>00 k 0 zon-0. 2 =-0.2 2 2.5000 > . 00(01 10510eV) occ, 34712470cc21( >0 e 500(01 10510eV) occ=1.0>0 illoui0 illoui0 4t op: 5 56 wet to 0.00010>00 k =-0. =-0.2 2 2.5000 > . 00(01 10510eV) occ, 35080438cc21( >0 e5500(01 10510eV) occ=1.0>0 illoui0 illoui0 4t op: 5 56 wet to 0.00010>00 k 2 =-ui =-0.2 2 2.5000 > . ,1.36 wet to egy-022515912 cc21.0>0 5we3265682911ieV) occ=1.0>0 illoui0 illoui0 4t op: 5 56 wet to 0.0001->00 k =-ui =-0.2 2 2.5000 > . ,1.36500(01 10510eV) occ, 5497340occ21( >-1.4903265682911ieV) occ=1.0>0 illoui0 illoui0 4t op: 5 56 wet to 0.00010>0 ill k =-0. =-0.2 2 2.5000 > . 00(01 10510eV) occ, 34713230cc21( >0 e 500(01 10510eV) occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.00010>0768ll k =-0. =-0.2 2 2.5000 > . ,1.52>-b22941168is, egy68.9685299occ21.0>,k e211112527368is, occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.00010>00 k 2 =-0. 352 2.0 2 2.5000 > . 014E881112527368is, occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.00010>0 illoui 2 =->0-002 2.0 2 2.5000 > . 00(01 10510eV) occl7.1772403 40241314E823-b22941168is, egy, 1460749 4024134349751112527368is, occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.0001->00 k 2 =-0. 0008 2.0 2 2.5000 > . ,2EE6E-b22941168is, egy, 1344556 4024134346591112527368is, occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.0001->0615 k 2 =-ui0000 2.0 2 2.5000 > . ,1.36500(01 10510eV) occ, 5497354 cc21( >-1.4903265682911ieV) occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.00010>00 k 0 zon k -002 2.0 2 2.5000 > . ,1.51>-b22941168is, egyl7.2432289occ21.0>,k e34-b22941168is, occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.00010>00 k =->0-002 2.0 2 2.5000 > . 00(01 10510eV) occl7.1772403 40241314E823-b22941168is, egy, 1460745 4024134349751112527368is, occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.00010>00 k =-0. 0008 2.0 2 2.5000 > . 0 illoui0 illoui0 5t op: 5 56 wet to 0.0001->00 k =-ui0000 2.0 2 2.5000 > . 00(01 10510eV) occl7.6521202 40241382.30>00(01 10510eV) occl7.3216253 40241318.75>-b22941168is, egy-2.25323e6 40241346.89e3265682911ieV) occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.00010>0 ill k =->0-002 2.0 2 2.5000 > . 00(01 10510eV) occ=1.0>0 illoui0 illoui0 6t op: 5 56 wet to 0.00010>0768ll k =->0-002 2.0 2 2.5000 > . ,1.36500(01 10510eV) occ, 5497291 cc21( >-1.4903265682911ieV) occ=1.0>0 illoui0 illoui0 6t op: 5 56 wet to 0.00010>0615 k 0 zon-0. 0008 2.0 2 2.5000 > . ,2EE6E-b22941168is, egy, 1344551 4024134346591112527368is, occ=1.0>0 illoui0 illoui0 6t op: 5 56 wet to 0.00010>00 k 0 zon-0.0000 2.0 2 2.5000 > . 00(01 10510eV) occl7.6521207 40241382.30>00(01 10510eV) occl7.3216260 40241318.75>-b22941168is, egy-2.25323e5 40241346.89e3265682911ieV) occ=1.0>0 illoui0 illoui0 6t op: 5 56 w08 to 0.0001->00 k =-ui0000 2.0 2 2.5000 > . =EEEui073612 420 === Sct 4Conta to 01 3 o 7=ooo2.0 400 7,59762ooo2.0 400 0 ======================== == = diont ctera5o 1 33= ======================== Trans5o 1 33force removed:24131o2.0 131o2.0 131o2.0 ) 0 I 33 = dionts oI 33Posi 1 3s: 1 C 4131o2.0 131o2.0 131o2.0 ) - fixed 2 C 4131o1.36533 2.36482131o2.96544 ) - fixed I 33Forces: 1 C 4131o2.0 131o2.0 131o2.0 ) 2 C 4131o2.0 131o2.0 131o2.0 ) C.O.M. 4131o2.0 131o2.0 131o2.0 ) |F| ooo2.0 40 |F|/nctur2 ooo2.0 40 max|Fatom| ooo2.0 401.0>,k eV/Angstrom) 0 pseudopotontsag is not correctly3formatted: C.cpp2 o pseudopotontsag is not correctly3formatted-bad bc=1.iou illo: C.cpp2 o G= ,-1.34192131o2.67151 0>,k 38 ) 4131o2.0 640>,-1.E6E82131o2.0 640) 4131o2.47484131o2.474830>,-1.42346 ) |S| =l7.646550021 pressure - 131 421au - 385 43 Mbar - 385 45 GPa - 38 49 atm 0 ====================== ==Stress ctera5o 1 33= ====================== 0 coulomb S2 oo.0>,-2.07845 31o2.03e2169-o2.0 12 ) 4131o2.0 2169--2.06749 31o2.0 216) 4131o2.02772131o2.02772131-2.082830) |S| =l7.e4346 40 pressure - 761occ21au - 224 42 Mbar - 224 44 GPa - 221 48 atm 0 ====================== ==Stress ctera5o 1 33= ====================== 0 lo po S2 oo.0>,o2.05024131-2.02588131-2.000506) 4131-2.0008yl7. k 04egyl7.-2.0008yl) 4131-2.01830131-2.01830131o2.053470) |S| =l7.92624 cc1 pressure 2.489occ21au 7.e44 42 Mbar 7.e44 44 GPa 7.e42 48 atm 0 ====================== ==Stress ctera5o 1 33= ====================== 0 nonlo po S2 oo.0>,o2.04854131-2.02432131-2.0 36) 4131-2.000060>,o2.04201131-2.000060) 4131-2.01720131-2.01719 31o2.05149 ) |S| =l7.89e87 cc1 pressure 2.473occ21au 7.e39 42 Mbar 7.e39 44 GPa 7.e37 48 atm 0 ====================== ==Stress ctera5o 1 33= ====================== 0 xc1o S2 oo.0>,o2.27181131-2.13598131-2.00045 ) 4131-2.000080>,o2.23535131-2.000080) 4131-2.09615131-2.09615131l7.65832 ) |S| =l7.49938o 40 pressure 80265 401au 7.78 42 Mbar 7.78 44 GPa 7.770 48 atm 0 ====================== ==Stress ctera5o 1 33= ====================== 0 xco S2 oo.0>,o2.27181131-2.13598131-2.00045 ) 4131-2.000080>,o2.23535131-2.000080) 4131-2.09615131-2.09615131l7.65832 ) |S| =l7.49938o 40 pressure 80265 401au 7.78 42 Mbar 7.78 44 GPa 7.770 48 atm 0 ====================== ==Stress ctera5o 1 33= ====================== 0 ewaldo S2 oo.0>,o1.04990131-2.52462 =-o2.0 236) 4131o2.0 4169-o2.90945131o2.0 406) 4131-2.37095131-2.37095131o1.113510) |S| =l7.e9287 41 pressure 2.102 421au k eg1 43 Mbar k eg1 45 GPa 2.297 49 atm 0 ====================== ==Stress ctera5o 1 33= ====================== 0 1ieV) g= diont S2 oo.0>,o2.00052131-2.0 5131o2.0 140) 4131o2.0 240>,o2.00057131o2.0 240) 4131-2.00003131-2.000040>,o2.0005 ) |S| =l7.99693 cc3 pressure 2.531occ31au 7.e56 402Mbar 7.e56 42 GPa 7.e54 46 atm 0 ,o2.00057,o2.00057,o2.00057,o2.0011t op: 2,5dE/dbeta 0>,o2.00017,-2.00060 0 ====================== ==Stress ctera5o 1 33= ====================== 0 InternV) Stress Tensor S2 oo.0>,-2.00003131-2.00002131-2.0 16) 4131-2.00002131-2.0 5131-2.0 16) 4131-2.00001131-2.00001131-2.000030) |S| =l7.73382 cc4 pressure - 363 cc41au - 1070cc21Mbar - 107 421GPa - 105 45 atm 0 k 1590140021 main loop22c^2> k 3344630021 epilogurr22c^2> k 359489 40 1ieV) ,b222c^2> k 529427 41 cputnn:/ff43^2> k 123875 402 4131 27,evala5o 1 3s,131 11 linesearches) 0 Tnn:1fpont doing 1ieV) ,b222ccccff43 FFTs ^2> k 794905 s,=1 2.294409occt opdot products ^2> k 64650to 402l7.912986occt opgeodesic ^2> k 1881108 402l7.696705 s,t opffm_dgemm ^2> k 0 401o2.0 40 fmf_dgemm ^2> k 0 401o2.0 40 m_diagonV)ize ^2> k 0 401o2.0 40 - m_tredq ^2> k 0 401o2.0 40 - m_getdiags ^2> k 0 401o2.0 40 - m_tqliq ^2> k 0 401o2.0 40 - m_eigsrt ^2> k 0 401o2.0 40 exchange corre5o 1 33 ^2> k 971839 s,=1 2.359941 s,t oplo popseudopotontsags ^2> k 129485 s,t1o2.479575 cc4 non-lo popseudopotontsags ^2> k 1 385 401o2.3717978cct opexc-corrpotontsags ^2> k 238728 s,t1o2.884179 cc4 00ructurinterac 1 33 ^2> k 454755 s,=1 2.168428 cct opstructure fac ors ^2> k 4616230cct1o2.170971occ3 phase fac ors ^2> k 0 401o2.0 40 masking and packing ^2> k e52336 s,=1 2.3527178cct opqueurrfft ^2> k 599877 401o2.222177 cc1 queurrfft (sessag) ^2> k 34633to 402l7.128273occ2 queurrfft (message passing)^2> k 224432 402o2.8312310cct opHFXrpotontsag ^2> k 0 401o2.0 40 qmmm LJ ^2> k 0 401o2.0 40 qmmm residuag Q ^2> k 0 401o2.0 40 e seaJOB COMPLET0511111675 grad==1.2DeV5 6:.8l0>0askfnc 0 Sf43 E ,1.5D- 5132.00057132.0 26,o2.00013132.0 27131o142.0 ok ok ok 0 Restricting overV)lcff43 durrto uphi)lcmo 1 3. alpha=y68.5w ********************************************************** * * * NWPW BAND2Ctera5o 1 33 * * * * [(ION ==== = d* to/Stiefelcmanifold implemonto 1 3)] * * * * [ NorthWest Chemistry implemonto 1 3 ] * * * * vers1 3 #1.100 01/31/03 * * * * A pseudopotontsag plane-0000 band structure prog= m * * withocc=1.0>0 illousampling for optimizing cryseV)s,1* * slabs,1and polymers.ttDevelop===by Eric J. Bylaska * * , Edoardo Apra,1and Patrick Nicholseeeeeeeeeeee * * * ********************************************************** e seaJOB TEo 1051111111675 grad==1.2DeV5 6:.8l0>0askfnc 40 - m_tre1o24.81E-b25 ==Stress ctera5o 1 33= ==== ********e1o24.81E-b25 ==Stress ctera5o 1 33= ==== ********e1o24.81E-b25 ==Stress ctera5o 1 33= ==== ****e1o24.81E-b25 ==Stre 788520 40241317 58 wet to egyl7.6447167 * o1317 58 w9 * 334ch!================ 0 ke S2 oo.ra5o 1 33= ==== ********e1o24.81E-b25 ==Stres================ 0 ke - S2 oo.ra5o 1 33= ==== ********e1o24.81E-b25 ==Stres====31o2.0 640>,-1.E6E80 640) 4131 r read 2 - unitn:/fRest Igno40 if th o wpoton ION setRest set 427 2 _no * tice . e. r read 2 - unitn:/fRest Igno40 if th o wpoton ION setRest set 427 2 _no * tice . e. r read 2 - unitn:/fRest Igno40 if th o wpoton ION setRest set 427 2 _no * tice . e. 2 4131 27,evala5o 1 3s,131 11 Warnpoto- O o 40 7,e0>,-ed,4131 , 5egyl7.644- e r (be0>,e)= 7368is5 opg13445@ 13131)egyl7.644- e r (afION) 2664051014 opg13445@ 13131)eWarnpoto- O o 40 7,e0>,-ed,4131 , 14egyl7.644- e r (be0>,e)= 8 18is5 opg13445@ 13131)egyl7.644- e r (afION) VVVVVVV VVVopg13445@ 13131)eWarnpoto- O o 40 7,e0>,-ed,4131 , 18egyl7.644- e r (be0>,e)= 8 38is5 opg13445@ 13131)egyl7.644- e r (afION) 2664051014 opg13445@ 13131)eWarnpoto- O o 40 7,e0>,-ed,4131 , 19egyl7.644- e r (be0>,e)= 7 08is5 opg13445@ 13131)egyl7.644- e r (afION) 8881614i15 opg13445@ 13131)eWarnpoto- O o 40 7,e0>,-ed,4131 , 21egyl7.644- e r (be0>,e)= 7318is5 opg13445@ 13131)egyl7.644- e r (afION) VVVVVVV VVVopg13445@ 13131)eWarnpoto- O o 40 7,e0>,-ed,4131 , 25egyl7.644- e r (be0>,e)= 7318is5 opg13445@ 13131)egyl7.644- e r (afION) VVVVVVV VVVopg13445@ 13131)eWarnpoto- O o 40 7,e0>,-ed,4131 , 33egyl7.644- e r (be0>,e)= 060ame:.5 opg13445@ 13131)egyl7.644- e r (afION) 4440 14 opg13445@ 13131)eWarnpoto- O o 40 7,e0>,-ed,4131 , 35egyl7.644- e r (be0>,e)= 7 08is5 opg13445@ 13131)egyl7.644- e r (afION) VVVVVVV VVVopg13445@ 13131)eWarnpoto- O o 40 7,e0>,-ed,4131 , 37egyl7.644- e r (be0>,e)= 060a88is5 opg13445@ 13131)egyl7.644- e r (afION) 8881614i15 opg13445@ 13131)eWarnpoto- O o 40 7,e0>,-ed,4131 , 40egyl7.644- e r (be0>,e)= 567718is5 opg13445@ 13131)egyl7.644- e r (afION) 8881614i15 opg13445@ 13131)eWarnpoto- O o 40 7,e0>,-ed,4131 , 47egyl7.644- e r (be0>,e)= 5175me:.5 opg13445@ 13131)egyl7.644- e r (afION) VVVVVVV VVVopg13445@ 13131)eWarnpoto- O o 40 7,e0>,-ed,4131 , 48egyl7.644- e r (be0>,e)= 8 218is5 opg13445@ 13131)egyl7.644- e r (afION) 1776 ^214 opg13445@ 13131)eWarnpoto- O o 40 7,e0>,-ed,4131 , 54egyl7.644- e r (be0>,e)= 536368is5 opg13445@ 13131)egyl7.644- e r (afION) 35 ^214 opg13445@ 13131)eWarnpoto- O o 40 7,e0>,-ed,4131 , 57egyl7.644- e r (be0>,e)= 060a58is5 opg13445@ 13131)egyl7.644- e r (afION) 8881614i15 opg13445@ 13131)eWarnpoto- O o 40 7,e0>,-ed,4131 , 60egyl7.644- e r (be0>,e)= 536398is5 opg13445@ 13131)egyl7.644- e r (afION) 2664051014 opg13445@ 13131)e===F 70 131o.6441 432 16 numbON of * cess us fixxxxxxxxxxxxxxx4eg * cess gridxxxxxxxxxxx:6441 x6441 x6444eg ara5o pppffm_dgemm ixxxxxxxxxhilbONt1238p 131o2.0 b dary ing 131 p7,eiod 40 (timizin3)egyl7.6el r 131 xxxxxxxx= VVVWPW B ) 84179 cc- 00ructuri= PBE96 (White8l0>0Bird)n ION 123e * s volv n th clusIONo2.0 1: charg 4. tolmax=2 com mm ixP ION 529J.Phys. ., vol 100,n ge 6966) H31-2 7sp =========== 0 typ - m_eigsrt VVVV high 9 cular comp ntigsrt VVVV2 1occ3 ===== 0 us f- m_eigsrt VVVV2 numbON of 70971occ3 rojec 131o.644 cutoff=1.iou 8EEui07385Eui07385E123 ^2> kcharg VVV123 40comp 13o2.0 Crt VVV216 numbON of el r 1o.131 xup0 54. Eui131 xdown0 54. Eu(fouriON space)6 numbON of 0 === 1o.6131 xup0 5 54ui131 xdown0 5 54u(fouriON space)6 su7,en:/fo2.0 * ticeixxxxa12= a22= a32= reci * cal: b12= b2illoui0 illou 3V979-b223 > b32= =EEEui01.629 > 2.0 * ticeixxxxa= 0 8 madelung=01.79197625 2.b o2.0 numbON of 0510eV) eg1o.64463egyl7.6402413134> =E16 ksgy, 50393270cc21( >01421( >, killoui0 illoui0 5t o : 5 5gyl7.6402413134> =E16 ksgy, 5097354 cc21( >-1.21( >, killoui0act^2> = 4t op: 5 5gyl7.6402413134> =E16 ksgy, 5007354 cc21( >-1.21( >, killoui0 illoui0 5t o : 5 5gyl7.6402413134> =E16 ksgy, 5497354 cc21( >-1.21( >, killoui0 i0 5t o : 5 5gyl7.6402413134> =E16 ksgy, 54393270cc21( >01421( >, killoy68.22 i0 5t o : 5 5gyl7.6402413134> =E16 ksgy, 50393270cc21( >-1.21( >, killoui0 illoui0 3t op: 5 5gyl7.6402413134> =E16 ksgy, 5097354 cc21( >-1.21( >, killoui0 illoui0 3t op: 5 5gyl7.6402413134> =E16 ksgy, 5007354 cc21( >-1.21( >, killoui0 illoui0 5t o : 5 5gyl7.6402413134> =E16 ksgy, 5497354 cc21( >-1.21( >, killo-i0 illoui0 3t op: 5 5gyl7.6402413134> =E16 ksgy, -50393270cc21( >-1.21( >, killoui0 illoui0 3t op: 5 5gyl7.6402413134> =E16 ksgy, 50393270cc01( >-1.21( >, killoui0 illoui0 1t op: 5 5gyl7.6402413134> =E16 ksgy, 5097354 cc01( >-1.21( >, killoui0 illoui0 1t op: 5 5gyl7.6402413134> =E16 ksgy, 5007354 cc01( >-1.21( >, killoui007354 cc01( >-1. 5 5gyl7.6402413134> =E16 ksgy, -5097354 cc01( >-1.21( >, killo-i0 illoui0 1t op: 5 5gyl7.6402413134> =E16 ksgy, 50393270cc01( >-1.21( >, killoui0 illoui0 1t o-: 5 5gyl7.6402413134> =E16 ksgy, 5039327-cc21( >-1.21( >, killoui0 illoui0 1t op: 5 5gyl7.6402413134> =E16 ksgy, 5097354-cc21( >-1.21( >, killoui0 illoui0 1t op: 5 5gyl7.6402413134> =E16 ksgy, 5007354-cc21( >-1.21( >, killoui0 illoui0 1t op: 5 5gyl7.6402413134> =E16 ksgy, 5097354 cc21( >-1.21( >, killoui0 illoui0 2t op: 5 5gyl7.6402413134> =E16 ksgy, 50393270cc21( >-1.21( >, killoui0 illoui0 2t op: 8 5gyl7.6402413134> =E16 ksgy, 5039327-cc21( >-1.21( >, killoui0.22 -i0 5t o : 5 5gyl7.6402413134> =E16 ksgy, 50081108cc21( >0 e55 >, killoui0 illo-i0 5t o : 5 5gyl7.6402413134> =E16 ksgy, 5007354 cc21( >-1.21( >, killo-i0 illoui0 2t op: 5 5gyl7.6402413134> =E16 ksgy, 5097354 cc21( >-1.21( >, killoui0act^2> = 4t op: 8 5gyl7.6402413134> =E16 ksgy, 5039327 cc21( >-1.21( >, killoui0 illoui0 2t op: 5 5gyl7.6402413134> =E16 ksgy, 5039327 cc21( > 509735>, killoui0 illoui0 2t op: 5 5gyl7.6402413134> =E16 ksgy, 5097354 cc21( > 509735>, killoui0act^2> = 4t op: 005 5gyl7.6402413134> =E16 ksgy, 5007354 cc21( > 509735>, killoui0 illoui0 5t o : 5 5gyl7.6402413134> =E16 ksgy, 5497354 cc21( >-1.9735>, killoui0 illoui0 3t op: 5 5gyl7.6402413134> =E16 ksgy, 5439327 cc21( > 509735>, killoy68.22 i0 5t o : 5 5gyl7.6402413134> =E16 ksgy, 5058519 40241345i 50 >, killoui0 illoui0 3t op: 005 5gyl7.6402413134> =E16 ksgy, 5059912 40241343497> >, killoui0 illoui0 2t o : 5 5gyl7.6402413134> =E16 ksgy, 5007354 cc0241343497> >, killoui0 illoui0 5t o : 5 5gyl7.6402413134> =E16 ksgy, 5459912 40241343497> >, killo-i0 illoui0 3t op: 5 5gyl7.6402413134> =E16 ksgy, 5058519-0097354-cc21( >, killoui0 illoui0 1t op: 5 5gyl7.6402413134> =E16 ksgy, 5058519 40241343497> >, killoui0 illoui0 3t op: 5 5gyl7.6402413134> =E16 ksgy, 5097354 cc0241343497> >, killoui0 illoui0 3t op: 5 5gyl7.6402413134> =E16 ksgy, 5007354 cc0241343497> >, killoui007354 cc02413434 5 5gyl7.6402413134> =E16 ksgy, 5097354 cc07354-cc21( >, killoui0 illoui0 4t op: 5 5gyl7.6402413134> =E16 ksgy, 5058519 402413-cc21( >, killoui0 illoui0 4t op: 5 5gyl7.6402413134> =E16 ksgy, 5058519-009735443497> >, killoui0 illoui0 4t op: 5 5gyl7.6402413134> =E16 ksgy, 5097354-009735443497> >, killoui0 illoui0 4t op: 5 5gyl7.6402413134> =E16 ksgy, 5007354 cc02413-3497> >, killoui0 illoui0 5t op: 5 5gyl7.6402413134> =E16 ksgy, 5059906 40241343497> >, killoui0 illoui0 2t op: 5 5gyl7.6402413134> =E16 ksgy, 5058519 40241343497> >, killoui0 illoui0 4t op: 5 5gyl7.6402413134> =E16 ksgy, 5058519-0021( > 509735>, killoui0.22 -i0 5t o : 5 5gyl7.6402413134> =E16 ksgy, 5497354 cc21( >-3497> >, killoui0 illoui0 4t op: 5 5gyl7.6402413134> =E16 ksgy, 5007354 cc21( >-3497> >, killoui0 illoui0 4t op: 5 5gyl7.6402413134> =E16 ksgy, 5059906 421( >-3497> >, killoui0act^2> = 4t op: 5 5gyl7.6402413134> =E16 ksgy, 5058519 421( >-3497> >, killoui0 illoui0 5t op: 5 5gyl7.6402413134> =E16 ksgy, 5058519 421( >ui0act^>, killoui0 illoui0 5t op: 435 5gyl7.6402413134> =E16 ksgy, 5097354 cc21( > 5007> >, killoui0act^2> = 4t op: 5 5gyl7.6402413134> =E16 ksgy, 5007354 cc21( >-1.07> >, killoui0 illoui0 4t op: 5 5gyl7.6402413134> =E16 ksgy, 5459912 421( >-1.07> >, killoui0 illoui0 5t op: 5 5gyl7.6402413134> =E16 ksgy, 5058519-0021( > 500735>, killoui0.22 -i0 5t o : 005 5gyl7.6402413134> =E16 ksgy, 5060745 402413434975 >, killoui0 illoui0 4t op: 5 5gyl7.6402413134> =E16 ksgy, 5097354 cc21( >-1.975 >, killoui0 illoui0 2t op: 5 5gyl7.6402413134> =E16 ksgy, 5007354 cc21( >-1.975 >, killoui0 illoui0 5t op: 5 5gyl7.6402413134> =E16 ksgy, 5097354- 402413434975 >, killoui0 illoui0 4t op: 005 5gyl7.6402413134> =E16 ksgy, 5060745- 402413434975 >, killoui0 illoui0 6t op: 5 5gyl7.6402413134> =E16 ksgy, 5060745 402413434975 >, killoui0 illoui0 6t op: 5 5gyl7.6402413134> =E16 ksgy, 5097354 cc02413434975 >, killoui0 illoui0 6t op: 5 5gyl7.6402413134> =E8 ksgy, 5007354 cc0241343407> >, killoui0act^2> =act^2> =act> 2.compu id1o2.0 densit cutoff= 7 =act^2ff313416x3416x3416opgeod1875 ee spgeod1875 per task)egyl7.6ee fn40 1 cutoff= 35=act^2ff313416x3416x3416opgeod 745 ee spgeod 745 per task)egyl7.6ee fn40 2 cutoff= 35=act^2ff313416x3416x3416opgeod 750 ee spgeod 750 per task)egyl7.6ee fn40 3 cutoff= 35=act^2ff313416x3416x3416opgeod 749 ee spgeod 749 per task)egyl7.6ee fn40 4 cutoff= 35=act^2ff313416x3416x3416opgeod 736 ee spgeod 736 per task)egyl7.6ee fn40 5 cutoff= 35=act^2ff313416x3416x3416opgeod 731 ee spgeod 731 per task)egyl7.6ee fn40 6 cutoff= 35=act^2ff313416x3416x3416opgeod 750 ee spgeod 750 per task)egyl7.6ee fn40 7 cutoff= 35=act^2ff313416x3416x3416opgeod 734 ee spgeod 734 per task)egyl7.6ee fn40 8 cutoff= 35=act^2ff313416x3416x3416opgeod 750 ee spgeod 750 per task)egyl7.6ee fn40 9 cutoff= 35=act^2ff313416x3416x3416opgeod 737 ee spgeod 737 per task)egyl7.6ee fn40 10 cutoff= 35=act^2ff313416x3416x3416opgeod 737 ee spgeod 737 per task)egyl7.6ee fn40 11 cutoff= 35=act^2ff313416x3416x3416opgeod 749 ee spgeod 749 per task)egyl7.6ee fn40 12 cutoff= 35=act^2ff313416x3416x3416opgeod 750 ee spgeod 750 per task)egyl7.6ee fn40 13 cutoff= 35=act^2ff313416x3416x3416opgeod 745 ee spgeod 745 per task)egyl7.6ee fn40 14 cutoff= 35=act^2ff313416x3416x3416opgeod 735 ee spgeod 735 per task)egyl7.6ee fn40 15 cutoff= 35=act^2ff313416x3416x3416opgeod 736 ee spgeod 736 per task)egyl7.6ee fn40 16 cutoff= 35=act^2ff313416x3416x3416opgeod 736 ee spgeod 736 per task)egyl7.6ee fn40 17 cutoff= 35=act^2ff313416x3416x3416opgeod 737 ee spgeod 737 per task)egyl7.6ee fn40 18 cutoff= 35=act^2ff313416x3416x3416opgeod 735 ee spgeod 735 per task)egyl7.6ee fn40 19 cutoff= 35=act^2ff313416x3416x3416opgeod 733 ee spgeod 733 per task)egyl7.6ee fn40 20 cutoff= 35=act^2ff313416x3416x3416opgeod 737 ee spgeod 737 per task)egyl7.6ee fn40 21 cutoff= 35=act^2ff313416x3416x3416opgeod 731 ee spgeod 731 per task)egyl7.6ee fn40 22 cutoff= 35=act^2ff313416x3416x3416opgeod 737 ee spgeod 737 per task)egyl7.6ee fn40 23 cutoff= 35=act^2ff313416x3416x3416opgeod 736 ee spgeod 736 per task)egyl7.6ee fn40 24 cutoff= 35=act^2ff313416x3416x3416opgeod 737 ee spgeod 737 per task)egyl7.6ee fn40 25 cutoff= 35=act^2ff313416x3416x3416opgeod 731 ee spgeod 731 per task)egyl7.6ee fn40 26 cutoff= 35=act^2ff313416x3416x3416opgeod 750 ee spgeod 750 per task)egyl7.6ee fn40 27 cutoff= 35=act^2ff313416x3416x3416opgeod 734 ee spgeod 734 per task)egyl7.6ee fn40 28 cutoff= 35=act^2ff313416x3416x3416opgeod 750 ee spgeod 750 per task)egyl7.6ee fn40 29 cutoff= 35=act^2ff313416x3416x3416opgeod 737 ee spgeod 737 per task)egyl7.6ee fn40 30 cutoff= 35=act^2ff313416x3416x3416opgeod 737 ee spgeod 737 per task)egyl7.6ee fn40 31 cutoff= 35=act^2ff313416x3416x3416opgeod 734 ee spgeod 734 per task)egyl7.6ee fn40 32 cutoff= 35=act^2ff313416x3416x3416opgeod 733 ee spgeod 733 per task)egyl7.6ee fn40 33 cutoff= 35=act^2ff313416x3416x3416opgeod 732 ee spgeod 732 per task)egyl7.6ee fn40 34 cutoff= 35=act^2ff313416x3416x3416opgeod 750 ee spgeod 750 per task)egyl7.6ee fn40 35 cutoff= 35=act^2ff313416x3416x3416opgeod 733 ee spgeod 733 per task)egyl7.6ee fn40 36 cutoff= 35=act^2ff313416x3416x3416opgeod 750 ee spgeod 750 per task)egyl7.6ee fn40 37 cutoff= 35=act^2ff313416x3416x3416opgeod 732 ee spgeod 732 per task)egyl7.6ee fn40 38 cutoff= 35=act^2ff313416x3416x3416opgeod 733 ee spgeod 733 per task)egyl7.6ee fn40 39 cutoff= 35=act^2ff313416x3416x3416opgeod 734 ee spgeod 734 per task)egyl7.6ee fn40 40 cutoff= 35=act^2ff313416x3416x3416opgeod 735 ee spgeod 735 per task)egyl7.6ee fn40 41 cutoff= 35=act^2ff313416x3416x3416opgeod 737 ee spgeod 737 per task)egyl7.6ee fn40 42 cutoff= 35=act^2ff313416x3416x3416opgeod 750 ee spgeod 750 per task)egyl7.6ee fn40 43 cutoff= 35=act^2ff313416x3416x3416opgeod 734 ee spgeod 734 per task)egyl7.6ee fn40 44 cutoff= 35=act^2ff313416x3416x3416opgeod 750 ee spgeod 750 per task)egyl7.6ee fn40 45 cutoff= 35=act^2ff313416x3416x3416opgeod 737 ee spgeod 737 per task)egyl7.6ee fn40 46 cutoff= 35=act^2ff313416x3416x3416opgeod 737 ee spgeod 737 per task)egyl7.6ee fn40 47 cutoff= 35=act^2ff313416x3416x3416opgeod 734 ee spgeod 734 per task)egyl7.6ee fn40 48 cutoff= 35=act^2ff313416x3416x3416opgeod 735 ee spgeod 735 per task)egyl7.6ee fn40 49 cutoff= 35=act^2ff313416x3416x3416opgeod 737 ee spgeod 737 per task)egyl7.6ee fn40 50 cutoff= 35=act^2ff313416x3416x3416opgeod 736 ee spgeod 736 per task)egyl7.6ee fn40 51 cutoff= 35=act^2ff313416x3416x3416opgeod 749 ee spgeod 749 per task)egyl7.6ee fn40 52 cutoff= 35=act^2ff313416x3416x3416opgeod 750 ee spgeod 750 per task)egyl7.6ee fn40 53 cutoff= 35=act^2ff313416x3416x3416opgeod 745 ee spgeod 745 per task)egyl7.6ee fn40 54 cutoff= 35=act^2ff313416x3416x3416opgeod 735 ee spgeod 735 per task)egyl7.6ee fn40 55 cutoff= 35=act^2ff313416x3416x3416opgeod 736 ee spgeod 736 per task)egyl7.6ee fn40 56 cutoff= 35=act^2ff313416x3416x3416opgeod 750 ee spgeod 750 per task)egyl7.6ee fn40 57 cutoff= 35=act^2ff313416x3416x3416opgeod 732 ee spgeod 732 per task)egyl7.6ee fn40 58 cutoff= 35=act^2ff313416x3416x3416opgeod 733 ee spgeod 733 per task)egyl7.6ee fn40 59 cutoff= 35=act^2ff313416x3416x3416opgeod 734 ee spgeod 734 per task)egyl7.6ee fn40 60 cutoff= 35=act^2ff313416x3416x3416opgeod 735 ee spgeod 735 per task)egyl7.6ee fn40 61 cutoff= 35=act^2ff313416x3416x3416opgeod 745 ee spgeod 745 per task)egyl7.6ee fn40 62 cutoff= 35=act^2ff313416x3416x3416opgeod 733 ee spgeod 733 per task)egyl7.6ee fn40 63 cutoff= 35=act^2ff313416x3416x3416opgeod 725 ee spgeod 725 per task)e technicc3 ION1o2.0 :1fpo1 33=.0 5.800 fW BAcious8312s0 445@ 1 tolerance= E-06 (1 33foresi0 E-06 (densit )egyl7.6maximum iopqu 131 =.0 1act^(0 1a in 33 1ac387533 ) 1 33for001131-2.00003 n lmbfgs iopqu 13 * 1o24.ITERATION-b25 ==St520 40241317 58 20 wet to egyl7iopq 40 - E Rho -11ing overV)lcff4333333333333333333333333333333333333333 yseV)-oved:24681830060 op: 99518is8 esi0 490 06) 2seV)-oved:24681830060 op: 554768is8 esi0 133148i1 *** tolerance ok.gyl7iopqu 13 opq2.0 ed.* 1o24.ITERATION-END=Stre520 40241317 58 2132.0 27131o sum33ry of resul m_ * 6 numbON of el r 1o.131 xup0 54. Eact^2down0 54. Eact^(rec3 space)6 ^2> k 0 1 33forcee removed:24681830060 421GP5702 / ^2> k0 === Sct 4Cy 36k 11 340625is /el r 4 1 33forcee reui0.a5o 546 =-0. = 50939ogurr /el r exc- 0 1 33forcee remov35859 pr7 p: 96425is /el r 527178cc 1 33forcee remove2900709290060 421GP64504 / K.S. kineBAc 1 33for reui082408360625is 206 /el r K.S. V_l 1 33forcee remove5507539760060 421GP387625is /el r K.S. V_nl 1 33forcee remove0275976925is k p: 5681401o/el r K.S. V_H 1 33forc 9 0 478 ^2> /el r K.S. V_xc 1 33forcee remov4675442753 p: 116825is /el r K.S. V_so 1 33forcee reui00000000000=-0. = 5000000=-0./el r Vimmm CoeffW e remov22295424 11346 500(01 10510eV) egy68.5w 1858 40241314.223-b22941168is, egy, 50393270cc21( >0144881112527368is, occ=1.0>0 illoui0 illoui0 5t o 0 5 56 wet to 0.00010>00 k450125is, egy====06003-8.0 3492011E+0,b k44 egy====06003-8.0 3492011E+0,b79678 62is, egy68.6521253 40241382.30>0013430868is, egy-865814565 4024131 0380-b22941168is, egy-8038 2403 40241314E823-b22941168is, egy, 1460749 4024134344881112527368is, occ=1.0>0 illoui0act^2> = 4t o : 5 56 wet to 0.00010>00 k822925is k 946000000 -020 992011E+0,b32876625is k egy8.9400000 -022 992011E+0,b177516on-0. 00084ad==94624 4024131 04981112k 8is, egy-896521253 4024138 0380-b22941168is, egy-8038 0638occ21.0>,2EE6E-b22941168is, egy, 1344556 4024134344881112527368is, occ=1.0>0 illoui0 illoui0 5t o : 5 56 wet to 0.00010>0 illoui81325is k =-406003-8.02 092011E+0,boui52315is k =-3.2 -020 992011E+0,b2558600=-0. =4.2406003-8.02 092011E+p: 9957362is, egy.21900000 -022 9920 0380-b22941168is, egy-8038 t931occ21.0>,1.36500(01 10510eV) occ, 5497354 cc21( >-1.4881112527368is, occ=1.0>0 illoui0 i0 5t o : 5 56 wet to 0.00010>0 illo90010510eV) eg 2.96716450026467519.1751117493625is k egS4.76 2 2.5000 > . ,1.51>-b22941168is, egyl7 54393270cc21( >01421(1112527368is, occ=1.0>0 illoui0.22 i0 5t o : 5 56 wet to 0.00010>0615 k9182 =-0. 0008 277 2 2.5000 > . 0054 96782is, egy-804 79020 40241318.92>00(01 10510eV) occl7.17 2403 40241314E823-b22941168is, egy, 1460745 4024134344881112527368is, occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>00 k823165is k 946000000 -020 992011E+0,b32876675is k egy8.9400000 -022 992011E+0,b1775167n-0. 00084ad==94624 4024131 04981112k 925is k y-896521253 4024138 0380-b22941168is, egy-8038 027to 4024131=E36 wet to egy-0223e5501 40241346.4881112527368is, occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>0768ll k82 84 egy==65 2 2.5000 > . . -b22941168is, egy-2.25323e6 40241346.21(1112527368is, occ=1.0>0 illoui0 illoui0 5t o : 5 56 wet to 0.00010>00 k 93775is k 9414y33t73 402413111E+0,b32867755is k egy8.94 2 2.5000 > . -1.21(1112527368is, occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>0 illo6111125is k 6146914y33t73 402413111E+0,b1927==Stre k 6145b22633t73 402413111E+0,b12 25is k egS30 0894624 4024131 04981134292482is, egui0.3.2 -020 9920 0380-b22941168is, egy-80381t938occ21.0>,1.36500(01 10510eV) occ, -50393270cc21( >-1.21(1112527368is, occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>0 illo6111835is k 6146914y33t73 402413111E+0,b1926 tre k 6145b22.2 -020 992011E+0,b22.96525is k egS30 0521253 40241382.30>00344 5382is, egui0.3521207 40241382.30>00(01 10510eV) occl7.3210682 cc21.0>,2EE6E-b22941168is, egy, 1344551 4024134344881112527368is, occ=1.0>0 illoui0 illoui0 1t op: 5 56 wet to 0.00010>0 illoui81635is k =-406003-8.02 092011E+0,boui52375is k =-3.2 -020 992011E+0,b2558577=-0. =4.2406003-8.02 092011E+p: 9958702is, egy.21900000 -022 9920 0380-b22941168is, egy-803816260 40241318.75>-b22941168is, egy-2.25323e5 40241346.4881112527368is, occ=1.0>0 illoui0 illoui0act^2> = 5 56 wet to 0.00010>00 k 93865is k 9414y33t73 402413111E+0,b32867525is k egS8.94 2 2.5000 > . ,2EE6E-b22941168is, egy, 1344556 40241346.4881112527368is, occ=1.0>0 illoui044556 40241346. 5 56 wet to 0.00010>0 ill k427=0 egy==0006003-8.02 092011E+0,b k4212 =-0. 000yl7.9780919 46467519.7 i079859 72is, egy68.7894624 4024131 04981113209568is, egy-864521207 40241382.30>00(01 10510eV) occl7.321t931occ21.0>,1.36500(01 10510eV) occ, 5497354 cc0241346.4881112527368is, occ=1.0>0 illo-i0 illoui0 1t op: 5 56 wet to 0.00010>0615 k 9261=-0. 0008 27606003-8.0 3492011E+0,b 3t57125is k =2200000 -020 992011E+0,b22630312is, egyl7.7521253 40241382.30>0054536172is, egy-808 79020 40241318.92>00(01 10510eV) occl7.1718025 s,=1.0>,1.51>-b22941168is, egyl7 1344551 402413-344881112527368is, occ=1.0>0 illoui0 illoui0 1t op: 5 56 wet to 0.00010>0 illou977625is k =882.0 4001750461n-0. 00084a76.2 -020 992011E+0,ba5o 4672is, egy 52780919 46467519.7 i034822362is, egyi0.4521253 4024138 0380-b22941168is, egy-803812403 40241314E823-b22941168is, egy, 1460745- 40241346.4881112527368is, occ=1.0>0 illoui0 illoui0 1t op: 5 56 wet to 0.00010>0 illo9004625is k =89.2 -020 992011E+0,b2749363n-0. 00084a76 2 2.5000 > . 0 illoui0 illoui0 1t op: 5 56 wet to 0.00010>0 illo6111085is k 6146914y33t73 402413111E+0,b1927=o -b22941168is, egy-2.25323e6- 40241346.4881112527368is, occ=1.0>0 illoui0 illoui0 1t op: 5 56 wet to 0.00010>0615 k 9246=-0. 0008 27606003-8.0 3492011E+0,b 3t57295is k =2200000 -020 992011E+0,b22631182is, egyl7.7521253 40241382.30>0054536922is, egy-808 79020 40241318.92>00(01 10510eV) occl7.1717173 40241316.6591112527368is, egy, 223e5501 402413-344881112527368is, occ=1.0>0 illoui0 illoui0 2t op: 5 56 wet to 0.00010>0615 k90555=-0. 0008 277 2 2.5000 > . k egyl7.7780919 46467519.7 >0054643762is, egy-808721253 4024138 0380-b22941168is, egy-80382t938occ21.0>,1.36500(01 10510eV) occ, 1460745 402413-344881112527368is, occ=1.0>0 illoui0 illoui0 2t op: 8 56 wet to 0.00010>0 illo6111635is k 6146914y33t73 402413111E+0,b1926918tre k 6145b22.2 -020 992011E+0,b22.96375is k 30 0521253 40241382.30>00344 00(2is, egui0.3521207 40241382.30>00(01 10510eV) occl7.3220682 cc21.0>,2EE6E-b22941168is, egy, 1344551 54393270cc21(1112527368is, occ=1.0>0 illoui0.22 -i0 5t o : 5 56 wet to 0.00010>0615 k91850=-0. 0008 277 2 2.5000 > . 0054 96782is, egy-804 79020 40241318.92>00(01 10510eV) occl7.1726260 40241318.75>-b22941168is, egy-2.25323e5 54393270cc21(1112527368is, occ=1.0>0 illoui0 illo-i0 5t o : 5 56 wet to 0.00010>0 illo61110510eV) eg 214y33t73 402413111E+0,b1926 53tre k 6145b22.2 -020 992011E+0,b22.96555is k egS30 0521253 40241382.30>00344 5072is, egui0.3521207 40241382.30>00(01 10510eV) occl7.3220638occ21.0>,2EE6E-b22941168is, egy, 1344556 402413-344881112527368is, occ=1.0>0 illoui0 illoui0 4t op: 5 56 wet to 0.00010>0 illou977545is k =882.0 4001750451n-0. 00084a76.2 -020 992011E+0,ba5o 7062is, egy 52780919 46467519.7 i034822422is, egyi0.4521253 4024138 0380-b22941168is, egy-80382t931occ21.0>,1.36500(01 10510eV) occ, 0cc21( >-1.21(13-344881112527368is, occ=1.0>0 illoui0act^2> = 4t op: 8 56 wet to 0.00010>0 illo6111725is k 6146914y33t73 402413111E+0,b1926911tre k 6145b22.2 -020 992011E+0,b22.96415is k egS30 0521253 40241382.30>00344 0692is, egui0.3521207 40241382.30>00(01 10510eV) occl7.3228025 s,=1.0>,1.51>-b22941168is, egyl7 1344551 421(13-344881112527368is, occ=1.0>0 illoui0 illoui0 2t op: 5 56 wet to 0.00010>0615 k9173 =-0. 0008 277 2 2.5000 > . 0054 95712is, egy-804 79020 40241318.92>00(01 10510eV) occl7.1722403 40241314E823-b22941168is, egy, 1460745 460745 40241112527368is, occ=1.0>0 illoui0 illoui0 2t op: 5 56 wet to 0.00010>00 k821975is k 9420894624 4024131 0490,b32877275is k egy8.9400000 -022 992011E+0,b17751925is k 4ad==94624 4024131 04981112k 738is, egy-896521253 4024138 0380-b22941168is, egy-80382027to 4024131=E36 wet to egy-0223e5501 460745 40241112527368is, occ=1.0>0 illoui0act^2> = 4t o =act> 2. wet to 0.00010>0768ll k829795is k y==652.0 40027928815is k =-0 2 2.5000 > . -b22941168is, egy-2.25323e6 460745 40241112527368is, occ=1.0>0 illoui0 illoui0 5t o : 5 56 wet to 0.00010>00 k7.400=-0. 0008 214y33t73 402413111E+0,b328676on-0. 00088.94 2 2.5000 > . 0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>0 illo6112965is k 6146914y33t73 402413111E+0,b19271975is k 5b22633t73 402413111E+0,b12 3765is k egS30 0894624 4024131 04981134299002is, egui0.3.2 -020 9920 0380-b22941168is, egy-80383t938occ21.0>,1.36500(01 10510eV) occ, -50393270cc60745 40241112527368is, occ=1.0>0 illoui0.22 i0 5t o : 5 56 wet to 0.00010>0 illo6114165is k 6146914y33t73 402413111E+0,b1926838tre k 6145b22.2 -020 992011E+0,b22.96685is k egS30 0521253 40241382.30>00344 0992is, egui0.3521207 40241382.30>00(01 10510eV) occl7.3230682 cc21.0>,2EE6E-b22941168is, egy, 1344551 420745 40241112527368is, occ=1.0>0 illoui0 illoui0 3t op: 005 52. wet to 0.00010>0768ll k82961n-0. 000y==652.0 40027929015is k =-0 2 2.5000 > . -b22941168is, egy-2.25323e5 420745 40241112527368is, occ=1.0>0 illoui0 illoui0 2t o : 5 52. wet to 0.00010>0768ll 531471n-0. 000y2 k06003-8.02 092011E+0,b 5314035is k y2 k06003-8.02 092011E+0,b32198375is k egy8.766716450026467519.17p: 530240=-0. 000-6=882.0 0380-b22941168is, egy-803830638occ21.0>,2EE6E-b22941168is, egy, 1344556 420745 40241112527368is, occ=1.0>0 illoui0 illoui0 5t o : 5 56 wet to 0.00010>0 ill390362 =-0. 000yl7626716450026467519.17511k821319=-0. 000yl739521253 40241382.30511k8188738is, egyl7396716450026467519.17p: 392617=-0. 000-6=5106003-8.02 0920 0380-b22941168is, egy-80383t931occ21.0>,1.36500(01 10510eV) occ, 5497354 cc20745 40241112527368is, occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>00 k810805is k 9420 2 2.5000 > . 00(01 10510eV) occl7.1738025 s,=1.0>,1.51>-b22941168is, egyl7 1344551 5497354- 40241112527368is, occ=1.0>0 illoui0 illoui0 1t op: 5 56 wet to 0.00010>0615 k90675=-0. 0008 27706003-8.02 092011E+0,bo3t51625is k =226716450026467519.175112268448^2> k egyl7.7780919 46467519.7 >0054650762is, egy-808721253 4024138 0380-b22941168is, egy-803832403 40241314E823-b22941168is, egy, 1460745 400745 40241112527368is, occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>00 k7.405=-0. 0008 214y33t73 402413111E+0,b3286747n-0. 00088.94 2 2.5000 > . 0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>0 ill39036zon-0.0000yl7626716450026467519.17511k821339=-0. 000yl739521253 40241382.30511k8188778is, egyl7396716450026467519.17p: 392621=-0. 000-6=5106003-8.02 0920 0380-b22941168is, egy-803836253 40241318.75>-b22941168is, egy-2.25323e6 400745 40241112527368is, occ=1.0>0 illoui0323e6 400745 4 5 56 wet to 0.00010>00 45298255is k y2 2y33t73 402413111E+0,b45298=0 egy2 2y33t73 402413111E+0,b32229085is k 8277 2 2.5000 > . 00(01 10510eV) occl7.1737173 40241316.6591112527368is, egy, 223e5501 407354- 40241112527368is, occ=1.0>0 illoui0 illoui0 4t op: 5 52. wet to 0.00010>0768ll k823 25is k egy==65.2 -020 992011E+0,b27942025is k =-0.2 -020 992011E+0,b245 1835is k 6146.67780919 46467519.7 >002293800=-0. y5=a4 79020 40241318.92>00(01 10510eV) occl7.174t938occ21.0>,1.36500(01 10510eV) occ, 1460745 407354- 40241112527368is, occ=1.0>0 illoui0 illoui0 4t op: 5 56 wet to 0.00010>0615 k 9291=-0. 0008 27606003-8.0 3492011E+0,b 3t57625is k =2200000 -020 992011E+0,b22629712is, egyl7.7521253 40241382.30>0054542172is, egy-808 79020 40241318.92>00(01 10510eV) occl7.1740682 cc21.0>,2EE6E-b22941168is, egy, 1344551 5420745 40241112527368is, occ=1.0>0 illoui0 illoui0 4t op: 5 56 wet to 0.00010>0 illo6112925is k 6146914y33t73 402413111E+0,b1927203tre k 6145b22633t73 402413111E+0,b12 3725is k egS30 0894624 4024131 0498113429 pr5is, egui0.3.2 -020 9920 0380-b22941168is, egy-803846260 40241318.75>-b22941168is, egy-2.25323e5 5420745 40241112527368is, occ=1.0>0 illoui0 illo-i0 3t op: 5 56 wet to 0.00010>00 k811075is k 942006003-8.02 092011E+0,b32878095is k 8.9406003-8.0 3492011E+0,b17755125is k 4ad==94624 4024131 04981112k6662tre k 61y-896 79020 40241318.92>00(01 10510eV) occl7.1740638occ21.0>,2EE6E-b22941168is, egy, 1344556 420745- 40241112527368is, occ=1.0>0 illoui0 illoui0 5t op: 5 52. wet to 0.00010>0768ll k82367n-0. 000y==65.2 -020 992011E+0,b27942115is k =-0.2 -020 992011E+0,b245 1935is k 6146.67780919 46467519.7 >002293807=-0. y5=a4814565 4024131 0380-b22941168is, egy-80384t931occ21.0>,1.36500(01 10510eV) occ, 0cc21( >-1.97354- 40241112527368is, occ=1.0>0 illoui0 illoui0 2t op: 5 56 wet to 0.00010>00 k80955=-0. 0008 220 2 2.5000 > . 00(01 10510eV) occl7.1748025 s,=1.0>,1.51>-b22941168is, egyl7 1344551 497354- 40241112527368is, occ=1.0>0 illoui0 illoui0 4t op: 5 56 wet to 0.00010>0 illo6111475is k 6146914y33t73 402413111E+0,b192712 =-0. 00045b22633t73 402413111E+0,b12 0510eV) eg 30 0894624 4024131 04981134288992is, egui0.3.2 -020 9920 0380-b22941168is, egy-803842403 40241314E823-b22941168is, egy, 1460745- 460745 40241112527368is, occ=1.0>0 illoui0.22 -i0 5t o : 5 56 wet to 0.00010>0 illo6114215is k 6146914y33t73 402413111E+0,b19268275is k 5b22.2 -020 992011E+0,b22.96685is k egS30 0521253 40241382.30>00344 1582is, egui0.3521207 40241382.30>00(01 10510eV) occl7.324027to 4024131=E36 wet to egy-0 5497354 cc60745- 40241112527368is, occ=1.0>0 illoui0 illoui0 4t op: 5 56 wet to 0.00010>0615 k907025is k 27706003-8.02 092011E+0,bo3t51125is k 61469226716450026467519.175112268263^2> k egyl7.7780919 46467519.7 >0054653712is, egy-808721253 4024138 0380-b22941168is, egy-803846253 40241318.75>-b22941168is, egy-2.25323e6 460745- 40241112527368is, occ=1.0>0 illoui0 illoui0 4t op: 5 56 wet to 0.00010>0615 k 9282=-0. 0008 27606003-8.0 3492011E+0,b 3t57885is k =2200000 -020 992011E+0,b22630502is, egyl7.7521253 40241382.30>0054543972is, egy-808 79020 40241318.92>00(01 10510eV) occl7.1747173 40241316.6591112527368is, egy, 223e5501 460745- 40241112527368is, occ=1.0>0 illo.25323e6 4 4t op: 5 56 wet to 0.00010>0 illo6111425is k 6146914y33t73 402413111E+0,b19271375is k 5b22633t73 402413111E+0,b12 3115is k egS30 0894624 4024131 04981134290082is, egui0.3.2 -020 9920 0380-b22941168is, egy-80385t938occ21.0>,1.36500(01 10510eV) occ, 1460745 460745- 40241112527368is, occ=1.0>0 illo.25 illoui0 5t op: 5 56 wet to 0.00010>0 illo900 3t5is k =896716450026467519.175111749365n-0. 00084a76 2 2.5000 > . 0140241112527368is, occ=1.0>0 illo.25 illoui0 5t op: 435 56 wet to 0.00010>0 illoui80035is k =-406003-8.02 092011E+0,boui52325is k 61469-3.2 -020 992011E+0,b2558690=-0. =4.2406003-8.02 092011E+p: 9952212is, egy.21900000 -022 9920 0380-b22941168is, egy-803852403 40241314E823-b22941168is, egy, 1460749 4024134340241112527368is, occ=1.0>0 illo.25323e6 4 4t op: 5 56 wet to 0.00010>00 k 93875is k 9414y33t73 402413111E+0,b3286867n-0. 00088.94 2 2.5000 > . ,2EE6E-b22941168is, egy, 1344556 4024134340241112527368is, occ=1.0>0 illoui0 illoui0 4t op: 5 56 wet to 0.00010>00 k427095is k y==0006003-8.02 092011E+0,b k422645is k y==00 2 2.5000 > . 00(01 10510eV) occl7.325t931occ21.0>,1.36500(01 10510eV) occ, 5497354 cc21( >-1.0241112527368is, occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.00010>0615 k 9233=-0. 0008 27606003-8.0 3492011E+0,b 3t58495is k =2200000 -020 992011E+0,b22634282is, egyl7.7521253 40241382.30>0054547642is, egy-808 79020 40241318.92>00(01 10510eV) occl7.1758025 s,=1.0>,1.51>-b22941168is, egyl7 1344551 54024134340241112527368is, occ=1.0>0 illo.25.22 -i0 5t o : 005 56 wet to 0.00010>0 illou977435is k =882.0 4001750463n-0. 00084a76.2 -020 992011E+0,ba5o.784 is, egy 53 2 2.5000 > . 0 illo.25 illoui0 4t op: 5 56 wet to 0.00010>00 k 93825is k 9414y33t73 402413111E+0,b3286868n-0. 00088.94 2 2.5000 > . 0 illo.25 illoui0 2t op: 5 56 wet to 0.00010>0 ill39037115is k egyl762894624 4024131 0490,b38212625is k yl739521253 40241382.30511k8188755is k yl7396716450026467519.17p: 392663n-0. 000-6=5106003-8.02 0920 0380-b22941168is, egy-803856253 40241318.75>-b22941168is, egy-2.25323e6 40241346.0241112527368is, occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.00010>00 45299255is k y2 206003-8.0 3492011E+0,b 5297925is k y2 2y33t73 402413111E+0,b322282 =-0. 00088277 2 2.5000 > . 00(01 10510eV) occl7.1757173 40241316.6591112527368is, egy, 223e5501- 4024134340241112527368is, occ=1.0>0 illo.25 illo-i0 3t op: 005 56 wet to 0.00010>0 ill k82314 egy==65.2 -020 992011E+0,b27942375is k =-000000 -020 992011E+0,b245 4355is k 6146.67780919 46467519.7 >002293842tre k 61y5=a4814565 4024131 0380-b22941168is, egy-80386t938occ21.0>,1.36500(01 10510eV) occ, 1460745- 4024134340241112527368is, occ=1.0>0 illo.25 illoui0 6t op: 5 56 wet to 0.00010>0615 k 922 =-0. 0008 27606003-8.0 3492011E+0,b 3t58405is k =2200000 -020 992011E+0,b22634382is, egyl7.7521253 40241382.30>00545460(2is, egu-808 79020 40241318.92>00(01 10510eV) occl7.1760682 cc21.0>,2EE6E-b22941168is, egy, 1344551 4024134340241112527368is, occ=1.0>0 illo.25 illoui0 6t op: 5 56 wet to 0.00010>0 ill k427=65is k y==0006003-8.02 092011E+0,b k422375is k y==00 2 2.5000 > . 00(01 10510eV) occl7.3266260 40241318.75>-b22941168is, egy-2.25323e5 40241346.0241112527368is, occ=1.0>0 illo.25 illoui0 6t op: 5 56 wet to 0.00010>00 45299125is k y2 206003-8.0 3492011E+0,b 5297955is k y2 2y33t73 402413111E+0,b32228405is k 8277 2 2.5000 > . 00(01 10510eV) occl7.1760638occ21.0>,2EE6Ei800941168is, egy-2.25323e6 400745 40241112527368is, occ=1.0>0 illo.25323e6 400745 4024156 wet to 0.00010>00 5023455=-0. 0001-867 2 2.5000 > . kBAND 1 33force removed:24681830060 == S31 xConta2.0 13 * 6 =.0 4024444444444444=-0.06 0>0 i.0 4024444444444444=-0.06 6 6 Writing Crys2> lographic Inform 13 File:./perm5/diamondfcc555.opt.cif19.7- cell not shifted (nwpw:cif_shift_cell .false. output psi filename:./perm5/diamondfcc.movecs = Timing * cput1fpo1 xseconds19.prologu 4 c 855482 11.6ma1 xloop c 20213n-011.6epilogu 4 c 36333 =-0. ^2> k 0 c 3420885is11.6cput1fp/1 33 4628572is, ( 26 eval31-2.00s, 11 linesearches) T1fpo1p doing ^2> k 0 cccc1 331.6FFTs 73865.2is, llou40972is6260dot products 324591=-0. 208 .2is,260geodesic 85283n-0. 7126292is6260ffm_dgemm 444444=-0. 444444=-0.260fmf_dgemm 444444=-0. 444444=-0.260m_diag ize 444444=-0. 444444=-0.260.7- m_tredq 444444=-0. 444444=-0.260.7- m_getdiags 444444=-0. 444444=-0.260.7- m_tqliq 444444=-0. 444444=-0.260.7- m_21.srt 444444=-0. 444444=-0.260exchange 0e1-2.000 u977462is, ll3452872is6260locc3 seudopot ials 459182is3+0,ba5 2012is8025non-locc3 seudopot ials 6988051is, llo688062is6260 4pot ials 2309382is2 u882012ist931527178cc oceract.000 2825982is2 1086912is0638structure factors 4104142is2 1578512is0638phase factors 444444=-0. 444444=-0.260masking and packing 7377692is, 2837572is6260queu 4fft 570907=-0. 2195802is,260queu 4fft (semmm ) 330138tre k 269762is,260queu 4fft (message passing) 2133 9tre k 8204051is6260HFX4pot ial 444444=-0. 444444=-0.260qmmm LJ 444444=-0. 444444=-0.260qmmm residual Q 444444=-0. 444444=-0.2619.7 1o24.JOB COMPLET=Strere520 40241317 58 2132.0 27131 Line search:619.7 1 33=.i0 0 grad=-9.6D-06 hess=y684D-04 1 33fo0 5-y==:24682 mode=bracket 6 new 1 33=.i060 ooooooooooooooooopredicted 1 33fo0 5-y==:24736 occ=1.0>0 33333333 S 33321t931oc.0>0 33333333 occ=1.0>0 Geometry "geometry" -> "geometry"occ=1.0>0 333333333333333333333333333333333 Output coord.0 eso1 xangstroms (scc3e bygyl7880725989 ^ convert ^ a.u. occNo 40 Tag C ge X Y Z 3333 3333333333333333 3333333333 33333333333333 33333333333333 33333333333333occ=11 C0>0 6 4444 402444444 402444444 402444444occ=12 C0>0 6 4444 47224792, 1 5136924 451087065 occ=1.0Lattice P ION1 occ=1.0333333333333333333 occ=1.0lattice vectors 1 xangstroms (scc3e bygyl7880725989 ^ convert ^ a.u. occcccca1illo.68.66 1 5t o : 001 5gyl7.6a2illo.25321lo.6850t o : 001 5gyl7.6a3illo.25 23 1 5t o 2.k42 5gyl7.6a=.0 .6850t b=0 .6850t c=.0 .6850t5gyl7.6alpha=1757.954 beta=1757.953 gamma=1757.9545gyl7.6omega=.0 y==1 occccccreciprocc3 lattice vectors 1 xa.u. occccccb1illo. 535 op: 8 4024 5gyl7.6b2illo.25323e6 1 329 4024 5gyl7.6b3illoui0543loui0543lo 1 629 5g5gyl7.6Atomic Mass occ=1.033333333333 occ=1.0C0>0 y2 444444oc occ=1.0>0 **********************************************************occ=1.0>0 *0>0 *occ=1.0>0 *0>0 NWPWkBAND C01131-2.000 *occ=1.0>0 *0>0 *occ=1.0>0 *0>[( /Stiefel0manifold implem -2.00)] *occ=1.0>0 *0>0 *occ=1.0>0 *0>>>>>>>>[cNorthWest C emistry implem -2.00 ] *occ=1.0>0 *0>>>>>>>> *occ=1.0>0 *0>>>>>>>>>>>>>>>vers.00 #==1745 1/31/s3+0 *occ=1.0>0 *0>>>>>>>>>>>>>>> *occ=1.0>0 *0>A seudopot ial plane-ee band structure program *occ=1.0>0 *0>with.92>00(01 10510esampling for optimizing crys2> s, *occ=1.0>0 *0>slabs, and polymers. velop bygEric J. Bylaska *occ=1.0>0 *0>, Edoardo Apra, and Patrick Nichols 40 - *occ=1.0>0 *0>>>>>>>>>>>>>>> *occ=1.0>0 **********************************************************occ=1.1o24.JOB b25 ==Sttttttt520 40241317 58 2132.0 27131 1 put data_ * 92>00ioun Z510eVectors do not match! oc seudopot ial is not 0ectly form ted: C.cpp>>>>> oc seudopot ial is not 0ectly form ted333ba b2>00ioun 0510: C.cpp>>>>> ocG1 33 ed form ted_filename: ./perm5/C.cpp gError reading psi - ba unitcell .7- Ignored if th 4fo00(wing ION is set .7- set nwpw:psi_nolattice .true. gError reading psi - ba unitcell .7- Ignored if th 4fo00(wing ION is set .7- set nwpw:psi_nolattice .true. gError reading psi - ba unitcell .7- Ignored if th 4fo00(wing ION is set .7- set nwpw:psi_nolattice .true. 1 put psi filename:./perm5/diamondfcc.movecs ocFixed i00 posi2.00scl7.1, t5g 6 numbON of processors used: 45gprocessor grid :7.1, x7.1, x7.145gp llel0mapping : hilbONt op2.00sc5gyl7.6bound3ry condi2.00s i.periodic (vers.003)egyl7.6el r .131 xxxxxxxx= restrictedegyl7.6exchange- 0e1-2.000= PBE96 (White and Bird) IONiz-2.00 elem s 1 volved in th 4clu1 3rc5gyl7.61:0C0>0 4c ge:54. .0lmax=21 0 mm e : P IONized (J.Phys.C em., vol 1ac, ge 6966) Hamma0 psp1 0 seudpot ial type 1 0 highest ang31-r mp510nt 21 0 locc3 ot ial used 21 0 numbON of non-locc3 rojec2.00scl7.41 0 utoff i.0 480745 485745 4857 ^2> kc ge:5 4024 atomic mp5si2.00c5gyl7.C 2 6 numbON of el r 1o.131 xup0 54. E .131 xdown0 54. E (fouriON space)6 numbON of wetscl7131 xup0 5 54 .131 xdown0 5 54 (fouriON space)6 supercellc5gyl7.6lattice: a1illo.4. 93+0 2.33t op: 001 5gyl7.6666666666666a2illo.25322lo.4.728 op: 001 5gyl7.6666666666666a3illo. 33t op2.33t op34859 5gyl7.6reciprocc3:cb1illo. 535 oui0 6t op: 543l 5gyl7.6666666666666b2illop: 8 1 329 p: 543l 5gyl7.6666666666666b3illo.25323e6 400745 1 629 55gyl7.6lattice: a=lo.4.728 op b=0 4.728 op c=.0 4.7285gyl7.666666666alpha=1757.954 beta=1757.953 gamma=1757.9545gyl7.6volume : 74.6) ewald sum332.00c ut radius0 53. E .and 85gyl7.6666666666666666666madelung= 1 7917469655gb2>00(01 10510c5gyl7.6numbON of 0510eV) ocscl7.160638ococc21.0>,2E.75>-b ksgy, 50393270cc21( >01421( >, killo.25 illoui0 5lloui0 5 538ococc21.0>,2E.75>-b ksgy, 5097354 cc21( >-1.488 >, killo.25323e6 4 5lloui0 5 538ococc21.0>,2E.75>-b ksgy, 5007354 cc21( >-1.488 >, killoui0 illoui0 5t o : 5 538ococc21.0>,2E.75>-b ksgy, 5497354 cc21( >-1.488 >, killoui0 illoui0 3t op: 5 538ococc21.0>,2E.75>-b ksgy, 54393270cc21( >01421( >, killoui0.21loui0 3t op: 651 538ococc21.0>,2E.75>-b ksgy, 50393270cc21( >-1.21( >, killo.25463270cc23t op: 5 538ococc21.0>,2E.75>-b ksgy, 5097354 cc21( >-1.21( >, killo.25 illoui0 3t op: 5 538ococc21.0>,2E.75>-b ksgy, 5007354 cc21( >-1.21( >, killoui0 illoui0 5t o : 5 538ococc21.0>,2E.75>-b ksgy, 5497354 cc21( >-1.21( >, killoui0 illoui0 3t op: 651 538ococc21.0>,2E.75>-b ksgy, -50393270cc21( >-1.21( >, killo-i0 illoui0 3t op: 5 538ococc21.0>,2E.75>-b ksgy, 50393270cc01( >-1.21( >, killo.25 illoui0 1t op: 5 538ococc21.0>,2E.75>-b ksgy, 5097354 cc01( >-1.21( >, killo.25 illoui0act^2> = 5 538ococc21.0>,2E.75>-b ksgy, 5007354 cc01( >-1.21( >, killo.2507354 cc01( >-1.651 538ococc21.0>,2E.75>-b ksgy, -5097354 cc01( >-1.21( >, killo-25 illoui0act^2> = 5 538ococc21.0>,2E.75>-b ksgy, 50393270cc01( >-1.21( >, killo.25 illoui0 1t o-: 5 538ococc21.0>,2E.75>-b ksgy, 5039327-cc21( >-1.21( >, killo.25 illoui0 1t op: 5 538ococc21.0>,2E.75>-b ksgy, 5097354-cc21( >-1.21( >, killo.25 illoui0 1t op: 1 538ococc21.0>,2E.75>-b ksgy, 5007354-cc21( >-1.21( >, killo.25 illoui0 1t op: 5 538ococc21.0>,2E.75>-b ksgy, 5097354 cc21( >-1.21( >, killo.25 illoui0 2t op: 5 538ococc21.0>,2E.75>-b ksgy, 50393270cc21( >-1.21( >, killo.25 illoui0 2t op: 5 538ococc21.0>,2E.75>-b ksgy, 5044551 54393270cc21( >, killo.25.21lo-i0 3t op: 651 538ococc21.0>,2E.75>-b ksgy, 50323e5 54393270cc21( >, killo.25 illo-i0 3t op: 5 538ococc21.0>,2E.75>-b ksgy, 5007354 cc21( >-1.21( >, killo-25 illoui0 4t op: 5 538ococc21.0>,2E.75>-b ksgy, 5097354 cc21( >-1.21( >, killo.25323e6 4 52 op: 5 538ococc21.0>,2E.75>-b ksgy, 5044551 cc21( >-1.21( >, killo.25 illoui0 2t op: 5 538ococc21.0>,2E.75>-b ksgy, 5044551 cc21( > 509735>, killo.25 illoui0 5llop: 5 538ococc21.0>,2E.75>-b ksgy, 5097354 cc21( > 509735>, killo.25323e6 4 52 o 40241538ococc21.0>,2E.75>-b ksgy, 5007354 cc21( > 509735>, killoui0 illoui0 5t o : 108 538ococc21.0>,2E.75>-b ksgy, 5497354 cc21( >-1.9735>, killoui0 illoui0 3t op: 5 538ococc21.0>,2E.75>-b ksgy, 5444551 cc21( > 509735>, killoui0.21loui0 3t op: 5 538ococc21.0>,2E.75>-b ksgy, 5044551 420745 4024 >, killo.25463270cc23t op: 0241538ococc21.0>,2E.75>-b ksgy, 5097354 cc20745 4024 >, killo.25 illoui0 3t op: 108 538ococc21.0>,2E.75>-b ksgy, 5007354 cc20745 4024 >, killoui0 illoui0 5t o : 5 538ococc21.0>,2E.75>-b ksgy, 5497354 cc20745 4024 >, killoui0 illoui0 3t op: 5 538ococc21.0>,2E.75>-b ksgy, 5044551-0097354-cc21( >, killo.25 illoui0 1t op: 5 538ococc21.0>,2E.75>-b ksgy, 5044551 400745 4024 >, killo.25 illoui0 3t op: 8 538ococc21.0>,2E.75>-b ksgy, 50e5501 400745 4024 >, killo.25 illoui0act^2> = 5 538ococc21.0>,2E.75>-b ksgy, 5007354 cc01( >-1.9735>, killo.25323e6 4323e6 4 5 538ococc21.0>,2E.75>-b ksgy, 5097354 cc07354-cc21( >, killo.25 illoui0 4t op: 5 538ococc21.0>,2E.75>-b ksgy, 5044551 400745-cc21( >, killo.25 illoui0 4t op: 5 538ococc21.0>,2E.75>-b ksgy, 5044551-0097354-1.9735>, killo.25 illoui0 4t op: 5 538ococc21.0>,2E.75>-b ksgy, 5097354-0097354-1.9735>, killo.25 illo-i0 3t op: 5 538ococc21.0>,2E.75>-b ksgy, 5007354 cc20745- 4024 >, killoui0 illoui0 5t op: 5 538ococc21.0>,2E.75>-b ksgy, 5021( >-1.97354- 4024 >, killo.25 illoui0 2t op: 5 538ococc21.0>,2E.75>-b ksgy, 5044551-1.97354- 4024 >, killo.25 illoui0 4t op: 5 538ococc21.0>,2E.75>-b ksgy, 5044551-0021( > 509735>, killo.25.21lo-i0 3t op: 5 538ococc21.0>,2E.75>-b ksgy, 5497354 cc60745- 40245>, killoui0 illoui0 3t op: 5 538ococc21.0>,2E.75>-b ksgy, 5007354 cc21( >-1.9735>, killoui0 illoui0 5t op: 5 538ococc21.0>,2E.75>-b ksgy, 5097354 cc60745- 40245>, killo.25323e6 4 52 op: 5 538ococc21.0>,2E.75>-b ksgy, 5044551 cc60745- 40245>, killo.25 illoui0 5t op: 5 538ococc21.0>,2E.75>-b ksgy, 5044551 cc60745.25323e>, killo.25 illoui0 5t op: 435 538ococc21.0>,2E.75>-b ksgy, 5097354 cc60745.25323e>, killo.25323e6 4 52 op: 5 538ococc21.0>,2E.75>-b ksgy, 5007354 cc21( >-1.0735>, killoui0 illoui0 5t op: 5 538ococc21.0>,2E.75>-b ksgy, 5497354 cc21( >-1.0735>, killoui0 illoui0 5t op: 5 538ococc21.0>,2E.75>-b ksgy, 5044551-0021( > 500735>, killo.25.21lo-i0 3t op: 0241538ococc21.0>,2E.75>-b ksgy, 5060745 402413434024 >, killo.25 illoui0 4t op: 5 538ococc21.0>,2E.75>-b ksgy, 5097354 cc21( >-1.024 >, killo.25 illoui0 3t op: 5 538ococc21.0>,2E.75>-b ksgy, 5007354 cc20745-1.0735>, killoui0 illoui0 5t op: 5 538ococc21.0>,2E.75>-b ksgy, 5097354- 402413434024 >, killo.25 illo-i0 3t op: 005 538ococc21.0>,2E.75>-b ksgy, 5044551-0002413434024 >, killo.25 illoui0 6t op: 5 538ococc21.0>,2E.75>-b ksgy, 5060745 402413434024 >, killo.25 illoui0 6t op: 5 538ococc21.0>,2E.75>-b ksgy, 5097354 cc02413434024 >, killo.25 illoui0 6t op: 5 538ococc21.0>,2E.75>08 ksgy, 5007354 cc01( >-1.323e>, killo.25323e6 4323e6 4323 55g mpu -2.00al gridsc5gyl7.6densityyl7.6 utoff= 7 4323e6ff>,2E16x2E16x2E16( 1875 ee s 1875 per task)egyl7.6ee fnc 16 utoff= 354323e6ff>,2E16x2E16x2E16( 745 ee s 745 per task)egyl7.6ee fnc 26 utoff= 354323e6ff>,2E16x2E16x2E16( 750 ee s 750 per task)egyl7.6ee fnc 36 utoff= 354323e6ff>,2E16x2E16x2E16( 749 ee s 749 per task)egyl7.6ee fnc 46 utoff= 354323e6ff>,2E16x2E16x2E16( 736 ee s 736 per task)egyl7.6ee fnc 56 utoff= 354323e6ff>,2E16x2E16x2E16( 743 ee s 743 per task)egyl7.6ee fnc 66 utoff= 354323e6ff>,2E16x2E16x2E16( 750 ee s 750 per task)egyl7.6ee fnc 76 utoff= 354323e6ff>,2E16x2E16x2E16( 734 ee s 734 per task)egyl7.6ee fnc 86 utoff= 354323e6ff>,2E16x2E16x2E16( 750 ee s 750 per task)egyl7.6ee fnc 96 utoff= 354323e6ff>,2E16x2E16x2E16( 737 ee s 737 per task)egyl7.6ee fnc 106 utoff= 354323e6ff>,2E16x2E16x2E16( 737 ee s 737 per task)egyl7.6ee fnc 116 utoff= 354323e6ff>,2E16x2E16x2E16( 749 ee s 749 per task)egyl7.6ee fnc 126 utoff= 354323e6ff>,2E16x2E16x2E16( 750 ee s 750 per task)egyl7.6ee fnc 136 utoff= 354323e6ff>,2E16x2E16x2E16( 745 ee s 745 per task)egyl7.6ee fnc 146 utoff= 354323e6ff>,2E16x2E16x2E16( 744 ee s 744 per task)egyl7.6ee fnc 156 utoff= 354323e6ff>,2E16x2E16x2E16( 736 ee s 736 per task)egyl7.6ee fnc 166 utoff= 354323e6ff>,2E16x2E16x2E16( 736 ee s 736 per task)egyl7.6ee fnc 176 utoff= 354323e6ff>,2E16x2E16x2E16( 737 ee s 737 per task)egyl7.6ee fnc 186 utoff= 354323e6ff>,2E16x2E16x2E16( 744 ee s 744 per task)egyl7.6ee fnc 196 utoff= 354323e6ff>,2E16x2E16x2E16( 745 ee s 745 per task)egyl7.6ee fnc 206 utoff= 354323e6ff>,2E16x2E16x2E16( 737 ee s 737 per task)egyl7.6ee fnc 216 utoff= 354323e6ff>,2E16x2E16x2E16( 743 ee s 743 per task)egyl7.6ee fnc 226 utoff= 354323e6ff>,2E16x2E16x2E16( 737 ee s 737 per task)egyl7.6ee fnc 236 utoff= 354323e6ff>,2E16x2E16x2E16( 736 ee s 736 per task)egyl7.6ee fnc 246 utoff= 354323e6ff>,2E16x2E16x2E16( 737 ee s 737 per task)egyl7.6ee fnc 256 utoff= 354323e6ff>,2E16x2E16x2E16( 743 ee s 743 per task)egyl7.6ee fnc 266 utoff= 354323e6ff>,2E16x2E16x2E16( 750 ee s 750 per task)egyl7.6ee fnc 276 utoff= 354323e6ff>,2E16x2E16x2E16( 734 ee s 734 per task)egyl7.6ee fnc 286 utoff= 354323e6ff>,2E16x2E16x2E16( 750 ee s 750 per task)egyl7.6ee fnc 296 utoff= 354323e6ff>,2E16x2E16x2E16( 737 ee s 737 per task)egyl7.6ee fnc 306 utoff= 354323e6ff>,2E16x2E16x2E16( 737 ee s 737 per task)egyl7.6ee fnc 316 utoff= 354323e6ff>,2E16x2E16x2E16( 734 ee s 734 per task)egyl7.6ee fnc 326 utoff= 354323e6ff>,2E16x2E16x2E16( 733 ee s 733 per task)egyl7.6ee fnc 336 utoff= 354323e6ff>,2E16x2E16x2E16( 741 ee s 741 per task)egyl7.6ee fnc 346 utoff= 354323e6ff>,2E16x2E16x2E16( 750 ee s 750 per task)egyl7.6ee fnc 356 utoff= 354323e6ff>,2E16x2E16x2E16( 745 ee s 745 per task)egyl7.6ee fnc 366 utoff= 354323e6ff>,2E16x2E16x2E16( 750 ee s 750 per task)egyl7.6ee fnc 376 utoff= 354323e6ff>,2E16x2E16x2E16( 741 ee s 741 per task)egyl7.6ee fnc 386 utoff= 354323e6ff>,2E16x2E16x2E16( 733 ee s 733 per task)egyl7.6ee fnc 396 utoff= 354323e6ff>,2E16x2E16x2E16( 734 ee s 734 per task)egyl7.6ee fnc 406 utoff= 354323e6ff>,2E16x2E16x2E16( 744 ee s 744 per task)egyl7.6ee fnc 416 utoff= 354323e6ff>,2E16x2E16x2E16( 737 ee s 737 per task)egyl7.6ee fnc 426 utoff= 354323e6ff>,2E16x2E16x2E16( 750 ee s 750 per task)egyl7.6ee fnc 436 utoff= 354323e6ff>,2E16x2E16x2E16( 734 ee s 734 per task)egyl7.6ee fnc 446 utoff= 354323e6ff>,2E16x2E16x2E16( 750 ee s 750 per task)egyl7.6ee fnc 456 utoff= 354323e6ff>,2E16x2E16x2E16( 737 ee s 737 per task)egyl7.6ee fnc 466 utoff= 354323e6ff>,2E16x2E16x2E16( 737 ee s 737 per task)egyl7.6ee fnc 476 utoff= 354323e6ff>,2E16x2E16x2E16( 745 ee s 745 per task)egyl7.6ee fnc 486 utoff= 354323e6ff>,2E16x2E16x2E16( 744 ee s 744 per task)egyl7.6ee fnc 496 utoff= 354323e6ff>,2E16x2E16x2E16( 737 ee s 737 per task)egyl7.6ee fnc 506 utoff= 354323e6ff>,2E16x2E16x2E16( 736 ee s 736 per task)egyl7.6ee fnc 516 utoff= 354323e6ff>,2E16x2E16x2E16( 749 ee s 749 per task)egyl7.6ee fnc 526 utoff= 354323e6ff>,2E16x2E16x2E16( 750 ee s 750 per task)egyl7.6ee fnc 536 utoff= 354323e6ff>,2E16x2E16x2E16( 745 ee s 745 per task)egyl7.6ee fnc 546 utoff= 354323e6ff>,2E16x2E16x2E16( 744 ee s 744 per task)egyl7.6ee fnc 556 utoff= 354323e6ff>,2E16x2E16x2E16( 736 ee s 736 per task)egyl7.6ee fnc 566 utoff= 354323e6ff>,2E16x2E16x2E16( 750 ee s 750 per task)egyl7.6ee fnc 576 utoff= 354323e6ff>,2E16x2E16x2E16( 741 ee s 741 per task)egyl7.6ee fnc 586 utoff= 354323e6ff>,2E16x2E16x2E16( 733 ee s 733 per task)egyl7.6ee fnc 596 utoff= 354323e6ff>,2E16x2E16x2E16( 734 ee s 734 per task)egyl7.6ee fnc 606 utoff= 354323e6ff>,2E16x2E16x2E16( 744 ee s 744 per task)egyl7.6ee fnc 616 utoff= 354323e6ff>,2E16x2E16x2E16( 745 ee s 745 per task)egyl7.6ee fnc 626 utoff= 354323e6ff>,2E16x2E16x2E16( 733 ee s 733 per task)egyl7.6ee fnc 636 utoff= 354323e6ff>,2E16x2E16x2E16( 725 ee s 725 per task)e technicc3 ION1c5gyl7.6t1fpo1 33=......5.80.....ficticious0mass0 400000. 1 tolerance=.1002is6 (1 33fo) 0.1002is6 (density)egyl7.6maximum icera2.00s =....1323e egyl0 in 33..132 out33.) = 1 33forc01131-2.000= occ=1.0>0 n lmbfgs icera2.00 * 1o24.ITERATION b25 ==St520 40241317 58 2332.0 27131 icer 40 -E 33forceeeeeeeDeltaEeeeeeeeDeltaRho occ=1333333333333333333333333333333333333333333333333333333occ=1.01745 moved:2473051n-0245 move4868n-illou 506719.2is6) 2745 moved:2473052n-0245 mov914542is8lou 50222692i1 1 *** tolerance ok. icera2.00 cer2.0 ed.* 1o24.ITERATION END=Sttt520 40241317 58 2432.0 27131 occ=1.0>0 sum33ry of results * 6 numbON of el r 1o.131 xup0 54. E323e6down0 54. E323e rec3 space)6 ^2> k 0 1 33forcee removed:2473052n-024(45 mov570625is1/.00) ^2> k wet to 0.y 358119251n-0, egy.25 3953tre /el r ) 4 1 33forcee re.25.568758671n-0. 000u 5023922tre /el r ) exc- 0 1 33forcee remov3584883281n-0, egyp: 9622tre /el r ) 527178cc 1 33forcee remove289511889n-024(45 mov644765is1/.00) K.S. kinetic 1 33for u2367329125is, egy.25205 =-01/el r ) K.S. V_l 1 33forcee remove552183868n-024(45 mov38865n-01/el r ) K.S. V_nl 1 33forcee remove0226663 =-0. bp: 55672is,/el r ) K.S. V_H 1 33forc 91375.784 is, egy.2547844tre /el r ) K.S. V_xc 1 33forcee remov46740286685is, egyp: 11685n-01/el r ) K.S. V_so 1 33forcee re.250000000000n-0. 000u 5000000n-0./el r ) Vimmm Coeffici0nt remov22319992715is118.92>00(01 10510eV) occl7.17 1858 40241314.223-b22941168is, egy, 50393270cc21( >0144881112527368is, occ=1.0>0 illoui0 illoui0 2lloui0 5 56 wet to 0.00010>0 ill k3905on-0.0000yl79906003-8.02 092011E+0,b k390125is k 61yl79906003-8.02 092011E+0,b79106422is, egy68.5.2 -020 992011E+81113282165is k y-866780919 46467518.92>00(01 10510eV) occl7.17 2403 40241314E823-b22941168is, egy, 1460749 4024134344881112527368is, occ=1.0>0 illoui0323e6 4 5lloui0 5 56 wet to 0.00010>00 k 71125is k 9414 2 2.5000 > . 00(01 10510eV) occl7.17 0638occ21.0>,2EE6E-b22941168is, egy, 1344556 4024134344881112527368is, occ=1.0>0 illoui0 illoui0 5t o : 5 56 wet to 0.00010>0 illoui33635is k =-2521253 40241382.3051127982255is k =-1 2 2.5000 > . . ,1.36500(01 10510eV) occ, 5497354 cc21( >-1.4881112527368is, occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>0 illou953985is k =87780919 46467519.7 5111744498tre k 6144.7406003-8.0 3492011E+0,b55878451is, . 52 2 2.5000 > . ,1.51>-b22941168is, egyl7 54393270cc21( >01421(1112527368is, occ=1.0>0 illoui0.21loui0 3t op: 651 56 wet to 0.00010>0615 k 56475is k 947506003-8.0 3492011E+0,b 3t 9115is k 6146922.2 -020 992011E+0,b 02 1461is, . 3606003-8.0 3492011E+mov55606212is, egy-851.2 -020 9920 0380-b22941168is, egy-8038 2403 40241314E823-b22941168is, egy, 1460745 4024134344881112527368is, occ=1.0>0 illoui0463270cc23t op: 5 56 wet to 0.00010>00 k 71355is k 9414 2 2.5000 > . 00(01 10510eV) occl7.17 027to 4024131=E36 wet to egy-0223e5501 40241346.4881112527368is, occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>0 ill k754095is k y==6300000 -020 992011E+0,b27864395is k =586716450026467519.1751124429385is k 6146.66.2 -020 992011E+- 8583725is k egy5=a506003-8.0 349208.92>00(01 10510eV) occl7.17 6253 40241318.75>-b22941168is, egy-2.25323e6 40241346.21(1112527368is, occ=1.0>0 illoui0 illoui0 5t o : 5 56 wet to 0.00010>00 k 19625is k 941900000 -022 9920. . . -1.21(1112527368is, occ=1.0>0 illoui0 illoui0 3t op: 651 56 wet to 0.00010>0615 26387785is k =1806003-8.02 092011E+0,b19223725is k egS502306003-8.02 092011E+0,b12801685is k egS3008 79020 4024131. 0380-b22941168is, egy-80381t938occ21.0>,1.36500(01 10510eV) occ, -50393270cc21( >-1.21(1112527368is, occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>0615 26388475is k 614691806003-8.02 092011E+0,b1921867n-0. 00085023 2 2.5000 > . ,2EE6E-b22941168is, egy, 1344551 4024134344881112527368is, occ=1.0>0 illoui0 illoui0 1t op: 5 56 wet to 0.00010>0 illoui33925is k 61469-2521253 40241382.3051127982395is k =-1 2 2.5000 > . -b22941168is, egy-2.25323e5 40241346.4881112527368is, occ=1.0>0 illoui0 illoui0323e6 4 5 56 wet to 0.00010>00 k 19775is k 941900000 -022 9920. . ,2EE6E-b22941168is, egy, 1344556 40241346.4881112527368is, occ=1.0>0 illoui044556 40241346.651 56 wet to 0.00010>0615 k350325is k yi0.8 2 2.5000 > . ,1.36500(01 10510eV) occ, 5497354 cc0241346.4881112527368is, occ=1.0>0 illo-25 illoui0act^2> = 5 56 wet to 0.00010>0615 k 13365is k 9474814565 40241312.30511265591t5is k =23814565 40241312.3051150.87651is, . 3600000 -022 9920. ,1.51>-b22941168is, egyl7 1344551 4act^2-344881112527368is, occ=1.0>0 illoui0 illoui0 1t op: 5 56 wet to 0.00010>0 illou907475is k 614698600000 -022 9920. 0615 51192is, egyi0.300000 -020 9920 0380-b22941168is, egy-803812403 40241314E823-b22941168is, egy, 1460745- 40241346.4881112527368is, occ=1.0>0 illoui0 illoui0 1t op: 5 56 wet to 0.00010>0 illou954275is k 6146987780919 46467519.7 51117445025is k 4a7406003-8.0 3492011E+0,b55871701is, . 52 2 2.5000 > . 0 illoui0 illoui0 1t op: 1 56 wet to 0.00010>0615 26387645is k 46918 2 2.5000 > . 0380-b22941168is, egy-803816253 40241318.75>-b22941168is, egy-2.25323e6- 40241346.4881112527368is, occ=1.0>0 illoui0 illoui0 1t op: 5 56 wet to 0.00010>0615 k 13175is k 9474814565 40241312.3051126559385is k =23814565 40241312.3051150.88581is, . 3600000 -022 9920. 0 illoui0 illoui0 2t op: 5 56 wet to 0.00010>0615 k 321 =-0. 0008 27506003-8.02 092011E+0,bo3577895is k =2=6716450026467519.170,b 0283641is, . 36521253 40241382.30>00551.85(2is, egu-850 2 2.5000 > 0380-b22941168is, egy-80382t938occ21.0>,1.36500(01 10510eV) occ, 1460745 42ct^2-344881112527368is, occ=1.0>0 illoui0 illoui0 2t op: 5 56 wet to 0.00010>0615 26388435is k 614691806003-8.02 092011E+0,b1921877n-0. 00085023 2 2.5000 > . ,2EE6E-b22941168is, egy, 1344551 54393270cc21(1112527368is, occ=1.0>0 illo.25.21lo-i0 3t op: 651 56 wet to 0.00010>0615 k 5671n-0. 000u947506003-8.0 3492011E+0,b 3t 8875is k 6146922.2 -020 992011E+0,b 02 0801is, . 3606003-8.0 3492011E+mov55606252is, egy-851.2 -020 9920 0380-b22941168is, egy-803826260 40241318.75>-b22941168is, egy-2.25323e5 54393270cc21(1112527368is, occ=1.0>0 illo.25 illo-i0 3t op: 5 56 wet to 0.00010>0615 26388625is k 614691806003-8.02 092011E+0,b1921846n-0. 00085023 2 2.5000 > . ,2EE6E-b22941168is, egy, 1344556 402413-344881112527368is, occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.00010>0 illou907315is k 614698600000 -022 9920. 0615 51872is, egyi0.300000 -020 9920 0380-b22941168is, egy-80382t931occ21.0>,1.36500(01 10510eV) occ, 0cc21( >-1.21(^2-344881112527368is, occ=1.0>0 illoui0323e6 4 52 op: 5 56 wet to 0.00010>0615 26388515is k 614691806003-8.02 092011E+0,b19218685is k egS5023 2 2.5000 > . ,1.51>-b22941168is, egyl7 1344551 421(^2-344881112527368is, occ=1.0>0 illoui0 illoui0 2t op: 5 56 wet to 0.00010>0615 k 56305is k 947506003-8.0 3492011E+0,b 3t 9285is k =24 2 2.5000 > . 0 illoui0 illoui0 2llop: 5 56 wet to 0.00010>00 k 70965is k 9414 2 2.5000 > . 00(01 10510eV) occl7.172027to 4024131=E36 wet to egy-0223e5501 460745 42ct1112527368is, occ=1.0>0 illoui0323e6 4 52 o 4323 55g wet to 0.00010>0 ill k754465is k y==6300000 -020 992011E+0,b27864045is k 469586716450026467519.1751124429265is k 6.66.2 -020 992011E+- 8583685is k egy5=a506003-8.0 349208.92>00(01 10510eV) occl7.1726253 40241318.75>-b22941168is, egy-2.25323e6 460745 42ct1112527368is, occ=1.0>0 illoui0 illoui0 5t o : 8 56 wet to 0.00010>00 k 19675is k 941900000 -022 9920. . . 0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>0615 26387685is k =1806003-8.02 092011E+0,b19223925is k egS502306003-8.02 092011E+0,b12801935is k 6143008 79020 4024131. 0380-b22941168is, egy-80383t938occ21.0>,1.36500(01 10510eV) occ, -50393270cc60745 42ct1112527368is, occ=1.0>0 illoui0.21loui0 3t op: 5 56 wet to 0.00010>0615 26388625is k 614691806003-8.02 092011E+0,b19218535is k egS5023 2 2.5000 > . ,2EE6E-b22941168is, egy, 1344551 420745 42ct1112527368is, occ=1.0>0 illoui0463270cc23t op: 024155g wet to 0.00010>0 ill k754245is k y==6300000 -020 992011E+0,b27864255is k =586716450026467519.1751124429335is k 6.66.2 -020 992011E+- 8583705is k egy5=a506003-8.0 349208.92>00(01 10510eV) occl7.1736260 40241318.75>-b22941168is, egy-2.25323e5 420745 42ct1112527368is, occ=1.0>0 illoui0 illoui0 3t op: 108 56 wet to 0.00010>00 45244235is k y2 16716450026467519.17 45243955is k y2 16716450026467519.17 3211114 eg 8273521253 40241382.30>0029331305is k -6=89894624 40241318.92>00(01 10510eV) occl7.1730638occ21.0>,2EE6E-b22941168is, egy, 1344556 420745 42ct1112527368is, occ=1.0>0 illoui0 illoui0 5t o : 5 56 wet to 0.00010>0 ill38949575is k yi0 9780919 46467519.7 51138148355is k yl73806003-8.02 092011E+0,b38006125is k 61yl736780919 46467519.7 p: 395393n-0. 000-6=51521253 4024138 0380-b22941168is, egy-80383t931occ21.0>,1.36500(01 10510eV) occ, 5497354 cc20745 42ct1112527368is, occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>00 k 48925is k 9418 79020 4024131. ,1.51>-b22941168is, egyl7 1344551 5497354- 42ct1112527368is, occ=1.0>0 illoui0 illoui0 1t op: 5 56 wet to 0.00010>0615 k 32365is k 947506003-8.02 092011E+0,bo3577755is k =2=6716450026467519.170,b 0283101is, . 36521253 40241382.30>00551.8742is, egu-850 2 2.5000 > 0380-b22941168is, egy-803832403 40241314E823-b22941168is, egy, 1460745 400745 42ct1112527368is, occ=1.0>0 illoui0 illoui0 3t op: 8 56 wet to 0.00010>00 k 19785is k 941900000 -022 9920. . 0 illoui0 illoui0act^2> = 5 56 wet to 0.00010>0 ill38949325is k yi0 9780919 46467519.7 51138148555is k yl73806003-8.02 092011E+0,b38006195is k 61yl736780919 46467519.7 p: 395398n-0. 000-6=51521253 4024138 0380-b22941168is, egy-803836253 40241318.75>-b22941168is, egy-2.25323e6 400745 42ct1112527368is, occ=1.0>0 illoui0323e6 400745 4 5 56 wet to 0.00010>00 45215765is k y2 0 79020 4024131. 0 illoui0 illoui0 4t op: 5 55g wet to 0.00010>0 ill k74455=-0. 0001==6306003-8.02 092011E+0,bo7887335is k =58780919 46467519.7 51124474495is k 6.66 2 2.5000 > . ,1.36500(01 10510eV) occ, 1460745 407354- 42ct1112527368is, occ=1.0>0 illoui0 illoui0 4t op: 5 56 wet to 0.00010>0615 k 133 =-0. 0008 274814565 40241312.3051126559205is k =2=814565 40241312.3051150.87601is, . 3600000 -022 9920. ,2EE6E-b22941168is, egy, 1344551 5420745 42ct1112527368is, occ=1.0>0 illoui0 illoui0 4t op: 5 56 wet to 0.00010>0615 26387605is k =18 2 2.5000 > . 0380-b22941168is, egy-803846260 40241318.75>-b22941168is, egy-2.25323e5 5420745 42ct1112527368is, occ=1.0>0 illoui046llo-i0 3t op: 5 56 wet to 0.00010>00 k 49205is k 9418 79020 4024131. ,2EE6E-b22941168is, egy, 1344556 420745- 42ct1112527368is, occ=1.0>0 illoui0 illoui0 5t op: 5 55g wet to 0.00010>0 ill k74436=-0. 0001==6306003-8.02 092011E+0,bo7887475is k 6146958780919 46467519.7 51124474595is k 6.66 2 2.5000 > . ,1.36500(01 10510eV) occ, 0cc21( >-1.97354- 42ct1112527368is, occ=1.0>0 illoui0 illoui0 2t op: 5 56 wet to 0.00010>00 k 48775is k 9418 79020 4024131. ,1.51>-b22941168is, egyl7 1344551 497354- 42ct1112527368is, occ=1.0>0 illoui0 illoui0 4t op: 5 56 wet to 0.00010>0615 26387845is k 4691806003-8.02 092011E+0,b1922366n-0. 000u502306003-8.02 092011E+0,b1280171n-0. 000u3008 79020 4024131. 0380-b22941168is, egy-803842403 40241314E823-b22941168is, egy, 1460745- 460745 42ct1112527368is, occ=1.0>0 illoui0.21lo-i0 3t op: 5 56 wet to 0.00010>0615 26388685is k =1806003-8.02 092011E+0,b19218 0n-0. 000u5023 2 2.5000 > . 0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>0615 k 32625is k 947506003-8.02 092011E+0,bo3577575is k 614692=6716450026467519.170,b 0282371is, . 36521253 40241382.30>00551.92.2is, egu-850 2 2.5000 > 0380-b22941168is, egy-803846253 40241318.75>-b22941168is, egy-2.25323e6 460745- 42ct1112527368is, occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.00010>0615 k 1322=-0. 0008 274814565 40241312.3051126559475is k =2=814565 40241312.3051150.88461is, . 3600000 -022 9920. 0 illo.25323e6 4 52 op: 5 56 wet to 0.00010>0615 26387785is k =1806003-8.02 092011E+0,b1922377n-0. 000u502306003-8.02 092011E+0,b1280186n-0. 000u3008 79020 4024131. 0380-b22941168is, egy-80385t938occ21.0>,1.36500(01 10510eV) occ, 1460745 460745- 42ct1112527368is, occ=1.0>0 illo.25 illoui0 5t op: 5 56 wet to 0.00010>0 illou953795is k =87780919 46467519.7 5111744495n-0. 00084a7406003-8.0 3492011E+0,b55874751is, . 52 2 2.5000 > . 0140ct1112527368is, occ=1.0>0 illo.25 illoui0 5t op: 435 56 wet to 0.00010>0 illoui33445is k 469-2521253 40241382.3051127982155is k =-1 2 2.5000 > . . 0 illo.25323e6 4 52 op: 5 56 wet to 0.00010>00 k 19565is k 941900000 -022 9920. . . ,2EE6E-b22941168is, egy, 1344556 4024134340ct1112527368is, occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.00010>0 ill k350.25is k 61yl798 2 2.5000 > . ,1.36500(01 10510eV) occ, 5497354 cc21( >-1.0ct1112527368is, occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.00010>0615 k 130 =-0. 0008 274814565 40241312.3051126559625is k 614692=814565 40241312.3051150.89101is, . 3600000 -022 9920. ,1.51>-b22941168is, egyl7 1344551 54024134340ct1112527368is, occ=1.0>0 illo.25.21lo-i0 3t op: 024156 wet to 0.00010>0 illou907195is k =8600000 -022 9920. 0615 52432is, egyi0.3814565 4024131 0380-b22941168is, egy-803852403 40241314E823-b22941168is, egy, 1460745 4024134340ct1112527368is, occ=1.0>0 illo.25 illoui0 4t op: 5 56 wet to 0.00010>00 k 19535is k 941900000 -022 9920. . . 0 illo.25 illoui0 3t op: 5 56 wet to 0.00010>0 ill389497on-0.0000yl7 9780919 46467519.7 51138148225is k yi03806003-8.02 092011E+0,b38006035is k yi036780919 46467519.7 p: 3953905is k -6=51521253 4024138 0380-b22941168is, egy-803856253 40241318.75>-b22941168is, egy-2.25323e6 40241346.0ct1112527368is, occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.00010>00 45216035is k y2 0 79020 4024131. 0 illo.25 illo-i0 3t op: 024156 wet to 0.00010>0 ill k744235is k y==6306003-8.02 092011E+0,bo7887575is k 6146958780919 46467519.7 51124474665is k 6.66 2 2.5000 > . ,1.36500(01 10510eV) occ, 1460745- 4024134340ct1112527368is, occ=1.0>0 illo.25 illoui0 6t op: 5 56 wet to 0.00010>0615 k 1305=-0. 0008 274814565 40241312.30511265595t5is k =23814565 40241312.3051150.89181is, . 3600000 -022 9920. ,2EE6E-b22941168is, egy, 1344551 4024134340ct1112527368is, occ=1.0>0 illo.25 illoui0 6t op: 5 56 wet to 0.00010>0 ill k350235is k 61yl798 2 2.5000 > . -b22941168is, egy-2.25323e5 40241346.0ct1112527368is, occ=1.0>0 illo.25 illoui0 6t op: 5 56 wet to 0.00010>00 45215905is k y2 0 79020 4024131. ,2EE6E0822941168is, egy-2.25323e6 40241346.0ct1112527368is, occ=1.0>0 illo.25323e6 40241346.0ct156 wet to 0.00010>00 50.48335is k 1-86400000 -022 9920. -814565 4024131 0T^2> kBAND 1 33force removed:2473052n-02 === S31 xConta2.0 .00 * 6 =...6.0cttttttttttttt5is 06 0>0 i...6.0cttttttttttttt5is 06 ======================== = di0nt c01131-2.000= ======================== Trans1-2.000force removed:k 614.6.0cttt614.6.0cttt614.6.0cttt)1 occ=1.0>0 I000 di0nts * I000Posi2.00s:occ=1.0>01 C.0>0 614.6.0cttt614.6.0cttt614.6.0cttt ) - fixedocc=1.0>02 C.0>0 614. 36529.0>02 36474614.6.96541 ) - fixedocI000Forces:occ=1.0>01 C.0>0 614.6.0cttt614.6.0cttt614.6.0cttt )occ=1.0>02 C.0>0 614.6.0cttt614.6.0cttt614.6.0cttt )occ=1.0>0C.O.M.0 614.6.0cttt614.6.0cttt614.6.0cttt )occ=1.0>0 occ=1.0>0 |F|1.0>0 ...6.0ctttt5is occ=1.0>0 |F|/n78cc ...6.0ctttt5is occ=1.0>0 max|Fatom| ...6.0ctttt5is egyi000 2/Angstrom)1 ocpseudopot0ntmm is not correctly0formatted: 0C.cpp2 * 6 pseudopot0ntmm is not correctly0formatted-bad b80-biou41168i: 0C.cpp2 * 6 G1 33 ed0formatted_stress_filename: ./perm5/C.cpp2 ====================== = Stress c01131-2.000= ======================1 occ=1.0>0 ke occ=1.0S .. egyy-83419t op.25 7151 egyi000 37 )occ=1.0>0 0 614.6.0ct62egyy-8.6=86614.6.0ct62e)occ=1.0>0 0 614.6.47484614.6.47484614y-802349 )occ=1.0>0 occ=1.0>0 |S|1.0>0 =5112465t5is1occ=1.0>0 pressure -.1315is1 auocc=1.0>0 0=1.0>0 -.385n-03 Mbarocc=1.0>0 0=1.0>0 -.385n-05 GPaocc=1.0>0 0=1.0>0 -.38t5is9 atm ====================== = Stress c01131-2.000= ======================1 occ=1.0>0 coulomb occ=1.0S .. egyy6.07805 14.6.0392t614.6.0ct12e)occ=1.0>0 0 614.6.0ct2745 mov06749 14.6.0ct274)occ=1.0>0 0 614.6.02772614.6.02772614mov08282 )occ=1.0>0 occ=1.0>0 |S|1.0>0 =511143455is occ=1.0>0 pressure -.7612is, auocc=1.0>0 0=1.0>0 -.2245is2 Mbarocc=1.0>0 0=1.0>0 -.2245is4 GPaocc=1.0>0 0=1.0>0 -.2215is8 atm ====================== = Stress c01131-2.000= ======================1 occ=1.0>0 locc3 occ=1.0S .. egy.6.05022614mov02585614mov00049 )occ=1.0>0 . egyy6.0E086614.6.04305egyy6.0E0866)occ=1.0>0 . egyy6.01828egyy6.01828egy.6.05344 )occ=1.0>0 occ=1.0>0 |S|1.0>0 =511925701is,occ=1.0>0 pressure 6.4892is, auocc=1.0>0 0=1.0>0 111445is2 Mbarocc=1.0>0 0=1.0>0 111445is4 GPaocc=1.0>0 0=1.0>0 111425is8 atm ====================== = Stress c01131-2.000= ======================1 occ=1.0>0 nonlocc3 occ=1.0S .. egy.6.04293614mov0245llouy6.0E003 )occ=1.0>0 . egyy6.0E005 14.6.04323e5 y6.0E005 )occ=1.0>0 . egyy6.01719egyy6.01719egy.6.05149 )occ=1.0>0 occ=1.0>0 |S|1.0>0 =511891821is,occ=1.0>0 pressure 6.4732is, auocc=1.0>0 0=1.0>0 111395is2 Mbarocc=1.0>0 0=1.0>0 111395is4 GPaocc=1.0>0 0=1.0>0 111375is8 atm ====================== = Stress c01131-2.000= ======================1 occ=1.0>0 xc1 occ=1.0S .. egy.6.27182 4981113598egyy6.0E005 )occ=1.0>0 . egyy6.000s8lou 5023536egyy6.000s8l)occ=1.0>0 . egyy6.09615egyy6.09615egyillou832 )occ=1.0>0 occ=1.0>0 |S|1.0>0 =511499395is occ=1.0>0 pressure 6.265=-0. auocc=1.0>0 0=1.0>0 1178t5is2 Mbarocc=1.0>0 0=1.0>0 1178t5is4 GPaocc=1.0>0 0=1.0>0 117705is8 atm ====================== = Stress c01131-2.000= ======================1 occ=1.0>0 xc occ=1.0S .. egy.6.27182 4981113598egyy6.0E005 )occ=1.0>0 . egyy6.000s8lou 5023536egyy6.000s8l)occ=1.0>0 . egyy6.09615egyy6.09615egyillou832 )occ=1.0>0 occ=1.0>0 |S|1.0>0 =511499395is occ=1.0>0 pressure 6.265=-0. auocc=1.0>0 0=1.0>0 1178t5is2 Mbarocc=1.0>0 0=1.0>0 1178t5is4 GPaocc=1.0>0 0=1.0>0 117705is8 atm ====================== = Stress c01131-2.000= ======================1 occ=1.0>0 ewald occ=1.0S .. egy.1.04995egyy6.52462614.6.000226)occ=1.0>0 0 614.6.0ct4t614.6.90949 14.6.0ct474)occ=1.0>0 0 614p: 7097614p: 7097614.1.11356 )occ=1.0>0 occ=1.0>0 |S|1.0>0 =511192875is,occ=1.0>0 pressure 6.1025is1 auocc=1.0>0 0=1.0>0 25 i1n-03 Mbarocc=1.0>0 0=1.0>0 25 i1n-05 GPaocc=1.0>0 0=1.0>0 112975is9 atm ====================== = Stress c01131-2.000= ======================1 occ=1.0>0 ^2> kg di0nt occ=1.0S .. egy.6.0ct5llouy6.0E006614.6.0ct13 )occ=1.0>0 . egy.6.00023egy.6.0ct56egy.6.00023e)occ=1.0>0 . egyy6.000s4egyy6.000s4egy ov00049 )occ=1.0>0 occ=1.0>0 |S|1.0>0 =511971992is3occ=1.0>0 pressure 6.5201is3 auocc=1.0>0 0=1.0>0 111535is kMbarocc=1.0>0 0=1.0>0 111535is2 GPaocc=1.0>0 0=1.0>0 111515is6 atm occ=1.0>dE/da0>0 egy.6.0ct56occ=1.0>dE/db0>0 egy.6.0ct56occ=1.0>dE/dc0>0 egy.6.0ct56occ=1.0>dE/dalpha egy.6.0c118025 s.0>dE/dbeta egy.6.0ct17173 .0>dE/dgamma egyy6.0005063 ====================== = Stress c01131-2.000= ======================1 occ=1.0>0 Intern> kStress Tensor occ=1.0S .. egyy6.0E003 gyy6.0E002 gyy6.0E001e)occ=1.0>0 . egyy6.000s2 gyy6.0E005 gyy6.0E001e)occ=1.0>0 . egyy6.000s1egyy6.000s1egyy6.000s3 )occ=1.0>0 occ=1.0>0 |S|1.0>0 =511708152is4occ=1.0>0 pressure -.3532is4 auocc=1.0>0 0=1.0>0 -.1042is, Mbarocc=1.0>0 0=1.0>0 -.104 is, GPaocc=1.0>0 0=1.0>0 -.1025is5 atm ocWriting Crys2> log phic Informat.000File:./perm5/diamondfcc555.opt.cifocc=- cell not shif ed0(nwpw:cif_shif _cell .false.) output psi filename:./perm5/diamondfcc.movecs == Timing ==1 cput1fpoin seconds prologu 4 c 209435is,occmain loop c 333114 ,occepilogu 4 c 3593175is ^2> k 0 c 5239895is,occcput1fp/1 33 2337on-0.00>0 . egy 276eval31-2.00s,egy 11 linesearches)1 oT1fpo1p0nt doing ^2> k 0 cccc1 33occFFTs 7842842is, 112904751is6260dot products 2452625is k.6.908378nis6260geodesic 1857145is k.25 878651is6260ffm_dgemm 0ctttt5is .6.0ctttt5is occfmf_dgemm 0ctttt5is .6.0ctttt5is occm_diagon> ize 0ctttt5is .6.0ctttt5is occc=- m_tredq 0ctttt5is .6.0ctttt5is occc=- m_getdiags 0ctttt5is .6.0ctttt5is occc=- m_tqliq 0ctttt5is .6.0ctttt5is occc=- m_eigsrt 0ctttt5is .6.0ctttt5is occexchange corre1-2.000 9607202is, 113558221is6260locc3 pseudopot0ntmm s 1289612is24.6.4776382is4occnon-locc3 pseudopot0ntmm s 9927012is, 113676672is6260 4pot0ntmm s 2353672is24.6.8717292is4occ527178ccinterac2.000 4541062is, 11168188nis6260structure fac2ors 4486772is24.6.1661772is3occphase fac2ors 0ctttt5is .6.0ctttt5is occmasking and packing 9 k3912is, 1134829.2is6260queu 4fft 5916915is .6.2191451is,occqueu 4fft (semmm ) 51805=-0. 1265951is,occqueu 4fft (message passing) 22 233=-0. 81938.2is6260HFX4pot0ntmm 0ctttt5is .6.0ctttt5is occqmmm LJ 0ctttt5is .6.0ctttt5is occqmmm residum Q 0ctttt5is .6.0ctttt5is ococc=1.1o24.JOB COMPLET=Sttttt520 40241317 58 2632.0 27131 .0S 33 E 33forceeeeDelta EeeeGmaxceeeeGrms Xrms XmaxceeW> lt1fp .0333313333333333333333 33333333 33333333 33333333 33333333 33333333 33333333 @ 381t -11.:24730520u506Dis6 .6.0ct56eg6.00025 .6.0ctt6eg6.00012614.15 7occ=1.0>0 0=1.0>0 ok ok ok 1 .Restricting over> lc1 33 du 4to uphi lcmo2.00. alpha=b1,b50occ=1.0>0 **********************************************************occ=1.0>0 *cc=1.0>0 0=1.0>0 cc=1.0>0 *occ=1.0>0 *cc=1.0>0 0=1.0>0 NWPWkBAND C01131-2.000 cc=1.0>0 *occ=1.0>0 *cc=1.0>0 0=1.0>0 cc=1.0>0 *occ=1.0>0 *cc[( /Stiefelcmanifold implem0nt-2.00)] *occ=1.0>0 *cc=1.0>0 0=1.0>0 cc=1.0>0 *occ=1.0>0 *ccccccccc[ NorthWest Chemistry implem0nt-2.00 ]c=1.0>0 *occ=1.0>0 *ccccccccc 0=1.0>0 cc=1.0>0 *occ=1.0>0 *ccccccccccccccccvers.00 #1.1745 01/31/03 gy cc=1.0>0 *occ=1.0>0 *cccccccccccccccc0 cc=1.0>0 *occ=1.0>0 *ccA pseudopot0ntmm plane-ee band structure prog m0 *occ=1.0>0 *ccwith0380-b22941168issampling for optimizing crys2> s,e*occ=1.0>0 *ccslabs,eand polymers.eeDevelop by Eric J. Bylaska>0 *occ=1.0>0 *cc, Edoardo Apra,eand Patrick Nichols 40 -1.0>0 *occ=1.0>0 *cccccccccccccccc0 cc=1.0>0 *occ=1.0>0 **********************************************************occ=1.1o24.JOB b25 ==Sttttttt520 40241317 58 2632.0 27131cc=1.0>0 cinput data ocB80-biou41Z68isVec2ors do not match!* 6 pseudopot0ntmm is not correctly0formatted: 0C.cppccccc0 cc=1.0>0 * 6 pseudopot0ntmm is not correctly0formatted---bad b80-biou41168i: 0C.cppccccc0 cc=1.0>0 * 6 G1 33 ed0formatted_filename: ./perm5/C.cpp Error reading psi - bad unitcell .03 Ignored if th 4fo-b2wing ION is set .03 set nwpw:psi_no1-2tice .true. Error reading psi - bad unitcell .03 Ignored if th 4fo-b2wing ION is set .03 set nwpw:psi_no1-2tice .true. Error reading psi - bad unitcell .03 Ignored if th 4fo-b2wing ION is set .03 set nwpw:psi_no1-2tice .true. cinput psi filename:./perm5/diamondfcc.movecs Warning - Orthogon> iz-2.00 performed,.131 ,168i: 1egy8025 s.0> - error(before)= 559951is5. eg13445ttt5is1)025 s.0> - error(afION) ...6.4440892i15. eg13445ttt5is1)0Warning - Orthogon> iz-2.00 performed,.131 ,168i: 1eg14025 s.0> - error(before)= 2818972is5. eg13445ttt5is1)025 s.0> - error(afION) ...6.0ctttt5is eg13445ttt5is1)0Warning - Orthogon> iz-2.00 performed,.131 ,168i: 1eg18025 s.0> - error(before)= 2818992is5. eg13445ttt5is1)025 s.0> - error(afION) ...6.1776362i1t eg13445ttt5is1)0Warning - Orthogon> iz-2.00 performed,.131 ,168i: 1eg19025 s.0> - error(before)= 700582is5. eg13445ttt5is1)025 s.0> - error(afION) ...6.1776362i1t eg13445ttt5is1)0Warning - Orthogon> iz-2.00 performed,.131 ,168i: 1eg21025 s.0> - error(before)= 559951is5. eg13445ttt5is1)025 s.0> - error(afION) ...6.266454ni1t eg13445ttt5is1)0Warning - Orthogon> iz-2.00 performed,.131 ,168i: 1eg28025 s.0> - error(before)= 559951is5. eg13445ttt5is1)025 s.0> - error(afION) ...6.2220451i1t eg13445ttt5is1)0Warning - Orthogon> iz-2.00 performed,.131 ,168i: 1eg33025 s.0> - error(before)= 060141is5. eg13445ttt5is1)025 s.0> - error(afION) ...6.888178ni15. eg13445ttt5is1)0Warning - Orthogon> iz-2.00 performed,.131 ,168i: 1eg38025 s.0> - error(before)= 700582is5. eg13445ttt5is1)025 s.0> - error(afION) ...6.888178ni15. eg13445ttt5is1)0Warning - Orthogon> iz-2.00 performed,.131 ,168i: 1eg37025 s.0> - error(before)= 060141is5. eg13445ttt5is1)025 s.0> - error(afION) ...6.888178ni15. eg13445ttt5is1)0Warning - Orthogon> iz-2.00 performed,.131 ,168i: 1eg40025 s.0> - error(before)= 2818962is5. eg13445ttt5is1)025 s.0> - error(afION) ...6.1776362i1t eg13445ttt5is1)0Warning - Orthogon> iz-2.00 performed,.131 ,168i: 1eg47025 s.0> - error(before)= 700592is5. eg13445ttt5is1)025 s.0> - error(afION) ...6.1776362i1t eg13445ttt5is1)0Warning - Orthogon> iz-2.00 performed,.131 ,168i: 1eg48025 s.0> - error(before)= 2818972is5. eg13445ttt5is1)025 s.0> - error(afION) ...6.266454ni1t eg13445ttt5is1)0Warning - Orthogon> iz-2.00 performed,.131 ,168i: 1eg54025 s.0> - error(before)= 2818992is5. eg13445ttt5is1)025 s.0> - error(afION) ...6.1776362i1t eg13445ttt5is1)0Warning - Orthogon> iz-2.00 performed,.131 ,168i: 1eg57025 s.0> - error(before)= 060182is5. eg13445ttt5is1)025 s.0> - error(afION) ...6.1776362i1t eg13445ttt5is1)0Warning - Orthogon> iz-2.00 performed,.131 ,168i: 1eg60025 s.0> - error(before)= 2819012is5. eg13445ttt5is1)025 s.0> - error(afION) ...6.888178ni15. eg13445ttt5is1)0 6 Fixed .00 posi2.00s:.0> 1 egy263 numbON of processors used:kkkkkkkkkkkkkkk402processor gridkkkkkkkkkkk:0> 1 x0> 1 x0> 402par> lelcmapping :kkkkkkkkkhilbONt op2.00s:occ=1.0bou4dary condi2.00s periodic (vers.003)025 s.0electr00 131 kkkkkkkk= restrictedocc=1.0exchange-corre1-2.000= PBE96 (Whiteeand Bird) IONiz-2.00 elem0ntscinvolved .n th 4clusION:occ=1.01: C.0>0 cor 4chargi: 4. 2lmax=2occ=1.0>0 0=1comm0nt :kP IONized0(J.Phys.Chem., vol 100, ge 6966) Hamma0 pspocc=1.0>0 0=1pseudpot0ntmm type occ=1.0>0 0=1highest angular1comp68int 2occ=1.0>0 0=1locc3 pot0ntmm used 2occ=1.0>0 0=1numbON of non-locc3 projec2.00s:.0>4occ=1.0>0 0=1cutoff ...6.8241346.8541346.854 ^2> kchargi: ..6.0ct atomic comp6si2.00:occ=1.C 2 numbON of electr00s:.131 kup egy4. 413131 kdown egy4. 41(fouriON space) numbON of wets:.0131 kup egyegy413131 kdown egyegy41(fouriON space) supercell:occ=1.01-2tice:kkkka1illo.4. 91 eg2 363 ..6.0c1 >occ=1.0>0 0=1.0>0 a2illo.25321lo.4.725 ..6.0c1 >occ=1.0>0 0=1.0>0 a3illo. 365 eg2 363 ..3.857 >occ=1.0reciprocal: b1illo. 536egyi0 6t op: 543 >occ=1.0>0 0=1.0>0 b2illoui0 illou 33t op: 543 >occ=1.0>0 0=1.0>0 b3illo.25323e6 40241341.629 > occ=1.01-2tice:kkkka=lo.4.725 .. b=lo.4.725 .. c=lo.4.725occ=1.0>0 0=1.alpha=b159.974 beta=b159.974 gamma=b159.975occ=1.0volume :kkkkkkk74.5occ=1.0ewald summat.00:1cut dius egy3. 413and 8occ=1.0>0 0=1.0>0 madelung=41.79174715 ocb80-b22941168i:occ=1.0numbON of 168is, egs:.0> 63025 s.0c21.0>,2E 4016egksgy, 50393270cc21( >01421( >, killo.25 illoui0 5t o : 5 525 s.0c21.0>,2E 4016egksgy, 5097354 cc21( >-1.21( >, killo.25323e6 4 3t op: 5 525 s.0c21.0>,2E 4016egksgy, 5007354 cc21( >-1.21( >, killoui0 illoui0 5t o : 5 525 s.0c21.0>,2E 4016egksgy, 5497354 cc21( >-1.21( >, killoui0615egyi0 5t o : 5 525 s.0c21.0>,2E 4016egksgy, 54393270cc21( >01421( >, killo-i0.26egyi0 5t o : 5 525 s.0c21.0>,2E 4016egksgy, 50393270cc21( >-1.21( >, killo.25 illoui0 3t op: 5 525 s.0c21.0>,2E 4016egksgy, 5097354 cc21( >-1.21( >, killo.25 illoui0 3t op: 5 525 s.0c21.0>,2E 4016egksgy, 5007354 cc21( >-1.21( >, killoui0 illoui0 5t o : 5 525 s.0c21.0>,2E 4016egksgy, 5497354 cc21( >-1.21( >, killo-25 illoui0 3t op: 5 525 s.0c21.0>,2E 4016egksgy, -50393270cc21( >-1.21( >, killoui0 illoui0 3t op: 5 525 s.0c21.0>,2E 4016egksgy, 50393270cc01( >-1.21( >, killo.25 illoui0 1t op: 5 525 s.0c21.0>,2E 4016egksgy, 5097354 cc01( >-1.21( >, killo.25 illoui0323e6 4 5 525 s.0c21.0>,2E 4016egksgy, 5007354 cc01( >-1.21( >, killo.2507354 cc01( >-1. 5 525 s.0c21.0>,2E 4016egksgy, -5097354 cc01( >-1.21( >, killo-25 illoui0323e6 4 5 525 s.0c21.0>,2E 4016egksgy, 50393270cc01( >-1.21( >, killo.25 illoui0 1t o-: 5 525 s.0c21.0>,2E 4016egksgy, 5039327-cc21( >-1.21( >, killo.25 illoui0 1t op: 5 525 s.0c21.0>,2E 4016egksgy, 5097354-cc21( >-1.21( >, killo.25 illoui0 1t op: 5 525 s.0c21.0>,2E 4016egksgy, 5007354-cc21( >-1.21( >, killo.25 illoui0 1t op: 5 525 s.0c21.0>,2E 4016egksgy, 5097354 cc21( >-1.21( >, killo.25 illoui0 2t op: 5 525 s.0c21.0>,2E 4016egksgy, 50393270cc21( >-1.21( >, killo.25 illoui0 2t op: 8 525 s.0c21.0>,2E 4016egksgy, 5039327-cc21( >-1.21( >, killo.25.26eg-i0 5t o : 5 525 s.0c21.0>,2E 4016egksgy, 50323e5 54393270cc21( >, killo.25 illo-i0 5t o : 5 525 s.0c21.0>,2E 4016egksgy, 5007354 cc21( >-1.21( >, killo-25 illoui0 5t op: 5 525 s.0c21.0>,2E 4016egksgy, 5097354 cc21( >-1.21( >, killo.25323e6 4 3t op: 8 525 s.0c21.0>,2E 4016egksgy, 5039327 cc21( >-1.21( >, killo.25 illoui0 2t op: 5 525 s.0c21.0>,2E 4016egksgy, 5039327 cc21( > 509735>, killo.25 illoui0 2t op: 5 525 s.0c21.0>,2E 4016egksgy, 5097354 cc21( > 509735>, killo.25323e6 4 3t op: 005 525 s.0c21.0>,2E 4016egksgy, 5007354 cc21( > 509735>, killoui0 illoui0 5t o : 5 525 s.0c21.0>,2E 4016egksgy, 5497354 cc21( >-1.9735>, killoui0 illoui0 3t op: 5 525 s.0c21.0>,2E 4016egksgy, 5439327 cc21( > 509735>, killo-i0.26egyi0 5t o : 5 525 s.0c21.0>,2E 4016egksgy, 5044551 420745 42ct >, killo.25 illoui0 3t op: 005 525 s.0c21.0>,2E 4016egksgy, 5097354 cc20745 42ct >, killo.25 illoui0 2t o : 5 525 s.0c21.0>,2E 4016egksgy, 5007354 cc20745 42ct >, killoui0 illoui0 5t o : 5 525 s.0c21.0>,2E 4016egksgy, 5497354 cc20745 42ct >, killo-25 illoui0 3t op: 5 525 s.0c21.0>,2E 4016egksgy, 5044551-0097354-cc21( >, killo.25 illoui0 1t o-: 5 525 s.0c21.0>,2E 4016egksgy, 5060745 400745 42ct >, killo.25 illoui0 1t op: 5 525 s.0c21.0>,2E 4016egksgy, 5097354 cc00745 42ct >, killo.25 illoui0act^2> = 5 525 s.0c21.0>,2E 4016egksgy, 5007354 cc00745 42ct >, killo.2507354 cc00745 4 5 525 s.0c21.0>,2E 4016egksgy, 5097354 cc07354-cc21( >, killo.25 illoui0 4t op: 5 525 s.0c21.0>,2E 4016egksgy, 5060745 400745-cc21( >, killo.25 illoui0 4t op: 5 525 s.0c21.0>,2E 4016egksgy, 5044551-0097354 42ct >, killo.25 illoui0 4t op: 5 525 s.0c21.0>,2E 4016egksgy, 5097354-0097354 42ct >, killo.2546llo-i0 3t op: 5 525 s.0c21.0>,2E 4016egksgy, 5007354 cc20745- 42ct >, killoui0 illoui0 5t op: 5 525 s.0c21.0>,2E 4016egksgy, 5021( >-1.97354- 42ct >, killo.25 illoui0 2t op: 5 525 s.0c21.0>,2E 4016egksgy, 5044551-1.97354- 42ct >, killo.25 illoui0 4t op: 5 525 s.0c21.0>,2E 4016egksgy, 5044551-0021( > 509735>, killo.25.26eg-i0 5t o : 5 525 s.0c21.0>,2E 4016egksgy, 5497354 cc21( >- 42ct >, killoui0 illoui0 3t op: 5 525 s.0c21.0>,2E 4016egksgy, 5007354 cc21( >- 42ct >, killoui0 illoui0 5t op: 5 525 s.0c21.0>,2E 4016egksgy, 5021( >-1.21( >- 42ct >, killo.25323e6 4 3t op: 5 525 s.0c21.0>,2E 4016egksgy, 5044551-1.21( >- 42ct >, killo.25 illoui0 5t op: 5 525 s.0c21.0>,2E 4016egksgy, 5044551-1.21( >.25323e>, killo.25 illoui0 5t op: 435 525 s.0c21.0>,2E 4016egksgy, 5021( >-1.21( >.25323e>, killo.25323e6 4 3t op: 5 525 s.0c21.0>,2E 4016egksgy, 5007354 cc21( >-1.0ct >, killoui0 illoui0 5t op: 5 525 s.0c21.0>,2E 4016egksgy, 5497354 cc21( >-1.0ct >, killoui0 illoui0 5t op: 5 525 s.0c21.0>,2E 4016egksgy, 5044551-0021( > 500735>, killo.25.26eg-i0 5t o : 005 525 s.0c21.0>,2E 4016egksgy, 5060745 4024134340ct >, killo.25 illoui0 4t op: 5 525 s.0c21.0>,2E 4016egksgy, 5097354 cc21( >-1.0ct >, killo.25 illoui0 2t op: 5 525 s.0c21.0>,2E 4016egksgy, 5007354 cc21( >-1.0ct >, killoui0 illoui0 5t op: 5 525 s.0c21.0>,2E 4016egksgy, 5097354- 4024134340ct >, killo.25 illo-i0 3t op: 005 525 s.0c21.0>,2E 4016egksgy, 5060745- 4024134340ct >, killo.25 illoui0 6t op: 5 525 s.0c21.0>,2E 4016egksgy, 5060745 4024134340ct >, killo.25 illoui0 6t op: 5 525 s.0c21.0>,2E 4016egksgy, 5097354 cc024134340ct >, killo.25 illoui0 6t op: 5 525 s.0c21.0>,2E 40s8loksgy, 5007354 cc00745 4323e>, killo.25323e6 4323e6 4323> occomput-2.00> kg ids:occ=1.0densitorceeecutoff= 7 4323e6ff>,2E16x2E16x2E16 egy 1875 ee segy 1875 per task)025 s.0ee fnc 1ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 745 ee segy 745 per task)025 s.0ee fnc 2ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 750 ee segy 750 per task)025 s.0ee fnc 3ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 749 ee segy 749 per task)025 s.0ee fnc 4ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 736 ee segy 736 per task)025 s.0ee fnc 5ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 731 ee segy 731 per task)025 s.0ee fnc 6ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 750 ee segy 750 per task)025 s.0ee fnc 7ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 734 ee segy 734 per task)025 s.0ee fnc 8ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 750 ee segy 750 per task)025 s.0ee fnc 9ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 737 ee segy 737 per task)025 s.0ee fnc 10ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 737 ee segy 737 per task)025 s.0ee fnc 11ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 749 ee segy 749 per task)025 s.0ee fnc 12ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 750 ee segy 750 per task)025 s.0ee fnc 13ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 745 ee segy 745 per task)025 s.0ee fnc 14ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 735 ee segy 735 per task)025 s.0ee fnc 15ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 736 ee segy 736 per task)025 s.0ee fnc 16ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 736 ee segy 736 per task)025 s.0ee fnc 17ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 737 ee segy 737 per task)025 s.0ee fnc 18ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 735 ee segy 735 per task)025 s.0ee fnc 19ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 733 ee segy 733 per task)025 s.0ee fnc 20ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 737 ee segy 737 per task)025 s.0ee fnc 21ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 731 ee segy 731 per task)025 s.0ee fnc 22ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 737 ee segy 737 per task)025 s.0ee fnc 23ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 736 ee segy 736 per task)025 s.0ee fnc 24ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 737 ee segy 737 per task)025 s.0ee fnc 25ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 731 ee segy 731 per task)025 s.0ee fnc 26ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 750 ee segy 750 per task)025 s.0ee fnc 27ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 734 ee segy 734 per task)025 s.0ee fnc 28ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 750 ee segy 750 per task)025 s.0ee fnc 29ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 737 ee segy 737 per task)025 s.0ee fnc 30ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 737 ee segy 737 per task)025 s.0ee fnc 31ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 734 ee segy 734 per task)025 s.0ee fnc 32ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 733 ee segy 733 per task)025 s.0ee fnc 33ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 732 ee segy 732 per task)025 s.0ee fnc 34ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 750 ee segy 750 per task)025 s.0ee fnc 35ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 733 ee segy 733 per task)025 s.0ee fnc 36ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 750 ee segy 750 per task)025 s.0ee fnc 37ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 732 ee segy 732 per task)025 s.0ee fnc 38ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 733 ee segy 733 per task)025 s.0ee fnc 39ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 734 ee segy 734 per task)025 s.0ee fnc 40ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 735 ee segy 735 per task)025 s.0ee fnc 41ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 737 ee segy 737 per task)025 s.0ee fnc 42ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 750 ee segy 750 per task)025 s.0ee fnc 43ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 734 ee segy 734 per task)025 s.0ee fnc 44ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 750 ee segy 750 per task)025 s.0ee fnc 45ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 737 ee segy 737 per task)025 s.0ee fnc 46ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 737 ee segy 737 per task)025 s.0ee fnc 47ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 733 ee segy 733 per task)025 s.0ee fnc 48ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 735 ee segy 735 per task)025 s.0ee fnc 49ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 737 ee segy 737 per task)025 s.0ee fnc 50ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 736 ee segy 736 per task)025 s.0ee fnc 51ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 749 ee segy 749 per task)025 s.0ee fnc 52ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 750 ee segy 750 per task)025 s.0ee fnc 53ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 745 ee segy 745 per task)025 s.0ee fnc 54ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 735 ee segy 735 per task)025 s.0ee fnc 55ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 736 ee segy 736 per task)025 s.0ee fnc 56ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 750 ee segy 750 per task)025 s.0ee fnc 57ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 732 ee segy 732 per task)025 s.0ee fnc 58ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 733 ee segy 733 per task)025 s.0ee fnc 59ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 734 ee segy 734 per task)025 s.0ee fnc 60ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 735 ee segy 735 per task)025 s.0ee fnc 61ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 745 ee segy 745 per task)025 s.0ee fnc 62ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 733 ee segy 733 per task)025 s.0ee fnc 63ecutoff= 354323e6ff>,2E16x2E16x2E16 egy 725 ee segy 725 per task)0 technicc3 p IONs:occ=1.0t1fpo1 33=cc=1.05.80c=1.0ficticiouscmass e445ttt. occ=1.0tolerance=.1002is6 (1 33fo) 0.1002is6 (densito)025 s.0maximum itera2.00s =cc=11323e(c=113 in 33=1132 out33=) = 1 33forc01131-2.000= occ=1.0>0 n lmbfgs itera2.00 occccc1o24.ITERATION b25 ==St520 40241317 58 2832.0 27131cc=1iter 40 -E 33forceeee eeDeltaEeeee eeDeltaRhococc=1333333333333333333333333333333333333333333333333333333occ=1.01745 -oved:24681645is2 op: 3182is7614.25 il472is6occ=1.02745 -oved:24681645is2 op: 65186n-s8lou 50164751i1 occ***0tolerance ok.cc=1itera2.00 ter2.0 ed.occccc1o24.ITERATION END=Sttt520 40241317 58 2932.0 27131 occ=1.0>0 summary of results oc numbON of electr00s:.131 kup egy4. 4323e6down egy4. 4323e(rec3 space) ^2> k 0 1 33forcee removed:24681645is2 egyy6.570235is1/.00) ^2> k wet to 0.y 1362774477n-01. egy.6.340695is /electr00) 4 1 33forcee re.25.5619558155is k 5093905=-0./electr00) exc-corr 1 33forcee remov3585957206n-01. egyp: 96495is /electr00) 527178cc 1 33forcee remove2900755855is2 egyy6.64504 is,/.00) K.S. kinetic 1 33for re.258240872587n-01. egy.6.206025is1/electr00) K.S. V_l 1 33forcee remove5507368455is2 egyy6.387685is1/electr00) K.S. V_nl 1 33forcee remove0273648255is k p: 56842is,/electr00) K.S. V_H 1 33forc 19193911635is1. egy.6.478.25is /electr00) K.S. V_xc 1 33forcee remov46754525195is1. egyp: 116895is,/electr00) K.S. V_so 1 33forcee re.2500000000005is k 50000005is /electr00) Vimmm Coeffici0nt e remov22295170925is10 0380-b22941168is, egy-8038 1858 40241314.223-b22941168is, egy, 50393270cc21( >0144ct1112527368is, occ=1.0>0 illo.25 illoui0 5t o 0 5 56 wet to 0.00010>0 ill k450685is k y024106003-8.0 3492011E+0,b40449925is k y024106003-8.0 3492011E+0,b79681761is, .68.6521253 40241382.30>0013430595is k 61y-865814565 4024131 0380-b22941168is, egy-8038 2403 40241314E823-b22941168is, egy, 1460749 4024134344ct1112527368is, occ=1.0>0 illo.25323e6 4 3t o : 5 56 wet to 0.00010>00 k823405is k 9460 79020 4024131. 001458062tre k 61y-896521253 4024138 0380-b22941168is, egy-8038 0638occ21.0>,2EE6E-b22941168is, egy, 1344556 4024134344ct1112527368is, occ=1.0>0 illoui0 illoui0 5t o : 5 56 wet to 0.00010>0 illoui81755is k =-406003-8.02 092011E+0,bo8052775is k 6146963 2 2.5000 > . ,1.36500(01 10510eV) occ, 5497354 cc21( >-1.4ct1112527368is, occ=1.0>0 illoui0615egyi0 5t o : 5 56 wet to 0.00010>0 illo9004375is k 6146989.2 -020 9920>0615 17493355is k 6144 50000 -022 9920. ,1.51>-b22941168is, egyl7 54393270cc21( >01421(1112527368is, occ=1.0>0 illoui0.26egyi0 5t o : 5 56 wet to 0.00010>0615 k918775is k 6149.77414565 40241312.3051126676705is k 6146925780919 46467519.7 51150651571is, . 37521253 40241382.30>0054892681is, y-80946003-8.02 0920 0380-b22941168is, egy-8038 2403 40241314E823-b22941168is, egy, 1460745 4024134344ct1112527368is, occ=1.0>0 illo.25 illoui0 3t op: 5 56 wet to 0.00010>00 k823625is k 6149460 79020 4024131. 001458067tre k 61y-896521253 4024138 0380-b22941168is, egy-8038 027to 4024131=E36 wet to egy-0223e5501 40241346.4ct1112527368is, occ=1.0>0 illo.25 illoui0 3t op: 5 56 wet to 0.00010>0 ill k829445is k y1865814565 40241312.3051127930325is k 614696050000 -022 9920. -b22941168is, egy-2.25323e6 40241346.21(1112527368is, occ=1.0>0 illoui0 illoui0 5t o : 5 56 wet to 0.00010>00 k 9 k85is k 614941900000 -022 9920. . 0014570535is k y-896814565 4024131 0380-b22941168is, egy-8038 7173 40241316.6591112527368is, egy, 5497354 cc21( >-1.21(1112527368is, occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>0 illo6443625is k 614741900000 -022 9920. ,1.36500(01 10510eV) occ, -50393270cc21( >-1.21(1112527368is, occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>0 illo6444245is k 614741900000 -022 9920. 0615 1ou92985is k 3150521253 40241382.30>0034491591is, yi0.3914565 4024131 0380-b22941168is, egy-803810682 cc21.0>,2EE6E-b22941168is, egy, 1344551 4024134344ct1112527368is, occ=1.0>0 illo.25 illoui0 1t op: 5 56 wet to 0.00010>0 illoui82045is k =-426003-8.02 092011E+0,bo8052835is k eg46963 2 2.5000 > . -b22941168is, egy-2.25323e5 40241346.4ct1112527368is, occ=1.0>0 illo.25 illoui0323e6 4 5 56 wet to 0.00010>00 k 9 375is k 614941900000 -022 9920. . 0014570615is k y-896814565 4024131 0380-b22941168is, egy-803810638occ21.0>,2EE6E-b22941168is, egy, 1344556 40241346.4ct1112527368is, occ=1.0>0 illo.2544556 40241346. 5 56 wet to 0.00010>0 ill4042767tre k 61y024106003-8.02 092011E+0,b4042187tre k 61y 99780919 46467519.7 51179862801is, .68.7.2 -020 992011E+81113409335is k y-864914565 4024131 0380-b22941168is, egy-80381t931occ21.0>,1.36500(01 10510eV) occ, 5497354 cc0241346.4ct1112527368is, occ=1.0>0 illo-25 illoui0323e6 4 5 56 wet to 0.00010>0615 k 93135is k 6149.7606003-8.0 3492011E+0,b 3t57615is k 46925 2 2.5000 > . 0054 5t842is, egy-80846003-8.02 0920 0380-b22941168is, egy-803818025 s,=1.0>,1.51>-b22941168is, egyl7 1344551 402413-344ct1112527368is, occ=1.0>0 illo.25 illoui0 1t op: 5 56 wet to 0.00010>0 illou97ui85is k 6146988814565 40241312.3051117504925is k 4.7630000 -022 9920. 0 illo.25 illoui0 1t op: 5 56 wet to 0.00010>0 illo9004665is k 6146989.2 -020 9920>0615 17493365is k 4.7650000 -022 9920. 0 illo.25 illoui0 1t op: 5 56 wet to 0.00010>0 illo6443505is k 614741900000 -022 9920. -b22941168is, egy-2.25323e6- 40241346.4ct1112527368is, occ=1.0>0 illo.25 illoui0 1t op: 5 56 wet to 0.00010>0615 k 92995is k 6149.7606003-8.0 3492011E+0,b 3t57785is k 46925 2 2.5000 > . 0054 53582is, egy-80846003-8.02 0920 0380-b22941168is, egy-803817173 40241316.6591112527368is, egy, 223e5501 402413-344ct1112527368is, occ=1.0>0 illo.25 illoui0 2t op: 5 56 wet to 0.00010>0615 k906085is k 614947706003-8.02 092011E+0,bo3t52465is k 4692530000 -022 9920. 0054640272is, egy-808721253 4024138 0380-b22941168is, egy-80382t938occ21.0>,1.36500(01 10510eV) occ, 1460745 402413-344ct1112527368is, occ=1.0>0 illo.25 illoui0 2t op: 8 56 wet to 0.00010>0 illo6444055is k 614741900000 -022 9920. 003448 9 2is, yi0.3521253 4024138 0380-b22941168is, egy-803820682 cc21.0>,2EE6E-b22941168is, egy, 1344551 54393270cc21(1112527368is, occ=1.0>0 illo.25.26eg-i0 5t o : 5 56 wet to 0.00010>0615 k918995is k 6149.77414565 40241312.3051126676505is k 6146925780919 46467519.7 51150651121is, . 37521253 40241382.30>0054892741is, y-80946003-8.02 0920 0380-b22941168is, egy-803826260 40241318.75>-b22941168is, egy-2.25323e5 54393270cc21(1112527368is, occ=1.0>0 illo.25 illo-i0 5t o : 5 56 wet to 0.00010>0 illo6444365is k 614741900000 -022 9920. 0615 1ou9 i1n-0 k 3150521253 40241382.30>0034491261is, yi0.3914565 4024131 0380-b22941168is, egy-803820638occ21.0>,2EE6E-b22941168is, egy, 1344556 402413-344ct1112527368is, occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.00010>0 illou97ui05is k 6146988814565 40241312.3051117504815is k 4.7630000 -022 9920. ,1.36500(01 10510eV) occ, 0cc21( >-1.21(13-344ct1112527368is, occ=1.0>0 illo.25323e6 4 3t op: 8 56 wet to 0.00010>0 illo6444125is k 614741900000 -022 9920. 003448 031is, yi0.3521253 4024138 0380-b22941168is, egy-803828025 s,=1.0>,1.51>-b22941168is, egyl7 1344551 421(13-344ct1112527368is, occ=1.0>0 illo.25 illoui0 2t op: 5 56 wet to 0.00010>0615 k917905is k 6149.77414565 40241312.3051126677535is k 6146925780919 46467519.7 51150652861is, . 37521253 40241382.30>0054891711is, y-80946003-8.02 0920 0380-b22941168is, egy-803822403 40241314E823-b22941168is, egy, 1460745 460745 40241112527368is, occ=1.0>0 illo.25 illoui0 2t op: 5 56 wet to 0.00010>00 k822465is k 49460 79020 4024131. 0014580465is k y-896521253 4024138 0380-b22941168is, egy-80382027to 4024131=E36 wet to egy-0223e5501 460745 40241112527368is, occ=1.0>0 illo.25323e6 4 3t o 4323> oc wet to 0.00010>0 ill k83037tre k 61y0265814565 40241312.3051127929295is k 614696050000 -022 9920. -b22941168is, egy-2.25323e6 460745 40241112527368is, occ=1.0>0 illoui0 illoui0 5t o : 5 56 wet to 0.00010>00 k 9 605is k 6149.1900000 -022 9920. . 0014570915is k y-896814565 4024131 0380-b22941168is, egy-803827173 40241316.6591112527368is, egy, 5497354 cc60745 40241112527368is, occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>0 illo6443395is k 614741900000 -022 9920. ,1.36500(01 10510eV) occ, -50393270cc60745 40241112527368is, occ=1.0>0 illoui0.26egyi0 5t o : 5 56 wet to 0.00010>0 illo6444575is k 614741900000 -022 9920. 0615 1ou9 132is k 3150521253 40241382.30>003448 291is, yi0.3521253 4024138 0380-b22941168is, egy-803830682 cc21.0>,2EE6E-b22941168is, egy, 1344551 420745 40241112527368is, occ=1.0>0 illo.25 illoui0 3t op: 005 5oc wet to 0.00010>0 ill k83018tre k 61y0265814565 40241312.3051127929485is k 614696050000 -022 9920. -b22941168is, egy-2.25323e5 420745 40241112527368is, occ=1.0>0 illo.25 illoui0 2t o : 5 5oc wet to 0.00010>0 ill 5315295is k 6112 k06003-8.02 092011E+0,b45314635is k 6112 k06003-8.02 092011E+0,b32198925is k 8.7626003-8.02 092011E+p: 530222tre k 61y6988814565 4024131 0380-b22941168is, egy-803830638occ21.0>,2EE6E-b22941168is, egy, 1344556 420745 40241112527368is, occ=1.0>0 illoui0 illoui0 5t o : 5 56 wet to 0.00010>0 ill39036925is k yi0 2.2 -020 9920>0615 k8213695is k yi039780919 46467519.7 51138189285is k 61yi03926003-8.02 092011E+p: 3925995is k 61y6951114565 4024131 0380-b22941168is, egy-80383t931occ21.0>,1.36500(01 10510eV) occ, 5497354 cc20745 40241112527368is, occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>00 k811k85is k 614942106003-8.02 092011E+0,b32878775is k 6148.9406003-8.0 3492011E+0,b17755615is k 4.8326003-8.02 092011E+p: 14566265is k y-89646003-8.02 0920 0380-b22941168is, egy-803838025 s,=1.0>,1.51>-b22941168is, egyl7 1344551 5497354- 40241112527368is, occ=1.0>0 illo.25 illoui0 1t o-: 5 56 wet to 0.00010>0615 k907265is k 4947706003-8.02 092011E+0,bo3t52135is k 614692526003-8.02 092011E+0,b50687491is, . 37780919 46467519.7 >005464 031is, y-808721253 4024138 0380-b22941168is, egy-803832403 40241314E823-b22941168is, egy, 1460745 400745 40241112527368is, occ=1.0>0 illo.25 illoui0 1t op: 5 56 wet to 0.00010>00 k 9 655is k 6149.1900000 -022 9920. . 0014570945is k y-896814565 4024131 0380-b22941168is, egy-80383027to 4024131=E36 wet to egy-0223e5501 400745 40241112527368is, occ=1.0>0 illo.25 illoui0act^2> = 5 56 wet to 0.00010>0 ill39036715is k yi0 2.2 -020 9920>0615 k8213905is k 61yi039780919 46467519.7 51138189315is k 61yi03926003-8.02 092011E+p: 3926025is k 61y6951114565 4024131 0380-b22941168is, egy-803836253 40241318.75>-b22941168is, egy-2.25323e6 400745 40241112527368is, occ=1.0>0 illo.25323e6 400745 4 5 56 wet to 0.00010>00 4529887tre k 61y2 206003-8.0 3492011E+0,b4529872tre k 61y2 206003-8.0 3492011E+0,b32229595is k 8.7750000 -022 9920. 0 illo.25 illoui0 4t op: 5 56 wet to 0.00010>0 ill k824405is k y0265.2 -020 9920>0615 2 9 k465is k 46960 79020 4024131. 0018537785is k y543446003-8.02 0920 0380-b22941168is, egy-80384t938occ21.0>,1.36500(01 10510eV) occ, 1460745 407354- 40241112527368is, occ=1.0>0 illo.25 illoui0 4t op: 5 56 wet to 0.00010>0615 k 93435is k 6149.7606003-8.0 3492011E+0,b 3t58.25is k 46925 2 2.5000 > . 0054 58632is, egy-80846003-8.02 0920 0380-b22941168is, egy-803840682 cc21.0>,2EE6E-b22941168is, egy, 1344551 5420745 40241112527368is, occ=1.0>0 illo.25 illoui0 4t op: 5 56 wet to 0.00010>0 illo6443325is k 614741900000 -022 9920. -b22941168is, egy-2.25323e5 5420745 40241112527368is, occ=1.0>0 illo.25 illo-i0 3t op: 5 56 wet to 0.00010>00 k811555is k 614942106003-8.02 092011E+0,b32878625is k 6148.9406003-8.0 3492011E+0,b17755585is k 4.8326003-8.02 092011E+p: 14566375is k y-89646003-8.02 0920 0380-b22941168is, egy-803840638occ21.0>,2EE6E-b22941168is, egy, 1344556 420745- 40241112527368is, occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.00010>0 ill k824255is k y0265.2 -020 9920>0615 2 9 k555is k 46960 79020 4024131. 0018537855is k y543446003-8.02 0920 0380-b22941168is, egy-80384t931occ21.0>,1.36500(01 10510eV) occ, 0cc21( >-1.97354- 40241112527368is, occ=1.0>0 illo.25 illoui0 2t op: 5 56 wet to 0.00010>00 k810065is k 4946050000 -022 9920. ,1.51>-b22941168is, egyl7 1344551 497354- 40241112527368is, occ=1.0>0 illo.25 illoui0 4t op: 5 56 wet to 0.00010>0 illo6443875is k 614741900000 -022 9920. 0 illo.25.26eg-i0 5t o : 5 56 wet to 0.00010>0 illo6444625is k 614741900000 -022 9920. 0615 1ou9 132is k 3150521253 40241382.30>003448 861is, yi0.3521253 4024138 0380-b22941168is, egy-80384027to 4024131=E36 wet to egy-0 5497354 cc60745- 40241112527368is, occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>0615 k907525is k 614947706003-8.02 092011E+0,bo3t52025is k 4692526003-8.02 092011E+0,b50686931is, . 37780919 46467519.7 >0054648121is, y-808721253 4024138 0380-b22941168is, egy-803846253 40241318.75>-b22941168is, egy-2.25323e6 460745- 40241112527368is, occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.00010>0615 k 93345is k 9.7606003-8.0 3492011E+0,b 3t58365is k 46925 2 2.5000 > . 0054 40412is, egy-80846003-8.02 0920 0380-b22941168is, egy-803847173 40241316.6591112527368is, egy, 223e5501 460745- 40241112527368is, occ=1.0>0 illo.25323e6 4 3t op: 5 56 wet to 0.00010>0 illo6443825is k 614741900000 -022 9920. ,1.36500(01 10510eV) occ, 1460745 460745- 40241112527368is, occ=1.0>0 illo.25 illoui0 5t op: 5 56 wet to 0.00010>0 illo9003115is k 4698926003-8.02 092011E+ 17493385is k 4.7650000 -022 9920. 0140241112527368is, occ=1.0>0 illo.25 illoui0 5t op: 435 56 wet to 0.00010>0 illoui80475is k 614696406003-8.02 092011E+0,bo8052765is k 46963 2 2.5000 > . 0 illo.25323e6 4 3t op: 5 56 wet to 0.00010>00 k 9 385is k 614941900000 -022 9920. . 0014570555is k y-896814565 4024131 0380-b22941168is, egy-803850638occ21.0>,2EE6E-b22941168is, egy, 1344556 4024134340241112527368is, occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.00010>0 ill k427665is k y024106003-8.02 092011E+0,b40423205is k y024150000 -022 9920. ,1.36500(01 10510eV) occ, 5497354 cc21( >-1.0241112527368is, occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.00010>0615 k 92875is k 9.7606003-8.0 3492011E+0,b 3t58955is k 46925 2 2.5000 > . 0054 43972is, egy-80846003-8.02 0920 0380-b22941168is, egy-803858025 s,=1.0>,1.51>-b22941168is, egyl7 1344551 54024134340241112527368is, occ=1.0>0 illo.25.26eg-i0 5t o : 005 56 wet to 0.00010>0 illou977905is k 6146988814565 40241312.3051117504355is k 6144 30000 -022 9920. 0 illo.25 illoui0 4t op: 5 56 wet to 0.00010>00 k 9 335is k 614941900000 -022 9920. . 0014570495is k y-896814565 4024131 0380-b22941168is, egy-80385027to 4024131=E36 wet to egy-0223e5501 40241346.0241112527368is, occ=1.0>0 illo.25 illoui0 2t op: 5 56 wet to 0.00010>0 ill39037735is k yi0 2.2 -020 9920>0615 k8212775is k 61yi039521253 40241382.30 1138189295is k yi03926003-8.02 092011E+p: 3925855is k y6951114565 4024131 0380-b22941168is, egy-803856253 40241318.75>-b22941168is, egy-2.25323e6 40241346.0241112527368is, occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.00010>00 45299855is k y2 206003-8.0 3492011E+0,b45298565is k y2 200000 -022 9920. 0 illo.25 illo-i0 3t op: 005 56 wet to 0.00010>0 ill k823745is k y1865.2 -020 9920>0615 2 9 k805is k 6146960 79020 4024131. 0018538195is k 61y5434814565 4024131 0380-b22941168is, egy-80386t938occ21.0>,1.36500(01 10510eV) occ, 1460745- 4024134340241112527368is, occ=1.0>0 illo.25 illoui0 6t op: 5 56 wet to 0.00010>0615 k 92815is k 9.7606003-8.0 3492011E+0,b 3t58865is k 46925 2 2.5000 > . 0054 42951is, y-80846003-8.02 0920 0380-b22941168is, egy-803860682 cc21.0>,2EE6E-b22941168is, egy, 1344551 4024134340241112527368is, occ=1.0>0 illo.25 illoui0 6t op: 5 56 wet to 0.00010>0 ill k427735is k y024106003-8.02 092011E+0,b40422935is k y024150000 -022 9920. -b22941168is, egy-2.25323e5 40241346.0241112527368is, occ=1.0>0 illo.25 illoui0 6t op: 5 56 wet to 0.00010>00 4529972tre k 61y2 206003-8.0 3492011E+0,b45298565is k y2 200000 -022 9920. ,2EE6Ei802941168is, egy-2.25323e6 400745 40241112527368is, occ=1.0>0 illo.25323e6 400745 4024156 wet to 0.00010>00 50235205is k y-86750000 -022 9920. 0029 32785is k y8467914565 4024131 0T^2> kBAND 1 33force removed:24681645is2 === S31 kConta2.0 .00 oc =cc= 40244444444444445is 0 0>0 icc= 40244444444444445is 0 Writing Crys2> lographic Inform .00 File:./perm5/diamondfcc555.opt.cif19.7- cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm5/diamondfcc.movecs == Timing o cput1fpo1 kseconds19.prologu 4 c 1869115is0682ma1 kloop c 1130405is0682epilogu 4 c 3484795is ^2> k 0 c 3347995is0682cput1fp/1 33 4347681is, ( 26 eval31-2.00s, 11 linesearches) T1fpo1p0nt doing ^2> k 0 cccc1 33682FFTs 7339445is, llou22861is6260dot products 1867955is k 7184412is6260geodesic 1801585is k.25 929161is6260ffm_dgemm 4444445is 4444445is 260fmf_dgemm 4444445is 4444445is 260m_diag00> ize 4444445is 4444445is 260.7- m_tredq 4444445is 4444445is 260.7- m_getdiags 4444445is 4444445is 260.7- m_tqliq 4444445is 4444445is 260.7- m_21.srt 4444445is 4444445is 260exchange corre1-2.000 8893205is, ll3420465is6260locc3 pseudopot0ntials 1339912is3b 5153512is8025non-locc3 pseudopot0ntials 6872 k1is, 0,b 3 3245is6260 4pot0ntials 2246861is6 8641761ist931527178cc egeract.000 2827881is6 1087655is3 cc1 ructure factors 3869301is6 1488195is3 ccphase factors 4444445is 4444445is 260masking and packing 7307312is, 2810512is6260queu 4fft 5657465is k : 55951is,260queu 4fft (semmm ) 3274i1n-0 k 1259232is,260queu 4fft (message passing) 2118375is k 8147571is6260HFX4pot0ntial 4444445is 4444445is 260qmmm LJ 4444445is 4444445is 260qmmm residual Q 4444445is 4444445is 260. 0 33333333occ=1.00000S 333818025 s.0>0 33333333oc occ=1.0>0 Geometry "geometry" -> "geometry"occ=1.0>0 333333333333333333333333333333333oc Output coord.0 eso1 kang1 roms (scc3e byg. 889725989 ^ convert ^ a.u.) occNo 40 Tag C ge X Y Z 3333 3333333333333333 3333333333 33333333333333 33333333333333 33333333333333occ=11 C0>0 6 4444 402444444 402444444 402444444occ=12 C0>0 6 4444 472245639 1 5132973 451085452 occ=1.0Lattice P IONs occ=1.0333333333333333333c occ=1.0lattice vectors 1 kang1 roms (scc3e byg. 889725989 ^ convert ^ a.u.) occcccca1illo.68.66 1 5t o : 001 525 s.0a2illo.25321lo.6850t o : 001 525 s.0a3illo.25 23 1 5t o 2.042 525 s.0a=cc=1.0.6850t b=c=1.0.6850t c=cc=1.0.6850t525 s.0alpha=3857.955 beta=3857.954 gamma=3857.955525 s.0omega=cc=1y021 occccccreciprocc3 lattice vectors 1 ka.u. occccccb1illo. 535 op: 8 4024 525 s.0b2illo.25323e6 1 329 4024 525 s.0b3illoui0543loui0543lo 1 629 > occccccAtomic Mass occ=1.033333333333c occ=1.0C0>0 y2 444444oc occ=1.0>0 **********************************************************occ=1.0>0 *0>0 *occ=1.0>0 *0>0 NWPWkBAND C01131-2.000 *occ=1.0>0 *0>0 *occ=1.0>0 *0>[( /Stiefel0manifold implem0nt-2.00)] *occ=1.0>0 *0>0 *occ=1.0>0 *0>>>>>>>>[cNorthWest C emistry implem0nt-2.00 ] *occ=1.0>0 *0>>>>>>>> *occ=1.0>0 *0>>>>>>>>>>>>>>>vers.00 #021745 1/31/03 *occ=1.0>0 *0>>>>>>>>>>>>>>> *occ=1.0>0 *0>A pseudopot0ntial plane-ee band 1 ructure program *occ=1.0>0 *0>with0380-b22941168issampling for optimizing crys2> s, *occ=1.0>0 *0>slabs, and polymers.eeDevelop bygEric J. Bylaska *occ=1.0>0 *0>, Edoardo Apra, and Patrick Nichols 40 - *occ=1.0>0 *0>>>>>>>>>>>>>>> *occ=1.0>0 **********************************************************occ=1.1o24.JOB b25 ==Sttttttt520 40241317 58 3032.0 27131cccccccccc 1 put data oc380-bioun Z68isVectors do not match! ocpseudopot0ntial is not correctly form ted: C.cpp>>>>> ocpseudopot0ntial is not correctly form ted333ba b80-bioun 168i: C.cpp>>>>> ocG1 33 ed form ted_filename: ./perm5/C.cpp gError reading psi - ba unitcell .7- Ignored if th 4fo-b2wing p ION is set .7- set nwpw:psi_nolattice . rue. gError reading psi - ba unitcell .7- Ignored if th 4fo-b2wing p ION is set .7- set nwpw:psi_nolattice . rue. gError reading psi - ba unitcell .7- Ignored if th 4fo-b2wing p ION is set .7- set nwpw:psi_nolattice . rue. 1 put psi filename:./perm5/diamondfcc.movecs ocFixed i00 posi2.00sy-803, 2 o numbON of processors used: t93processor grid :803, x803, x803t93p llel0mapping : hilbONt op2.00sy525 s.0boundary condi2.00s icperiodic (vers.003)025 s.0electr00.131 kkkkkkkk= restricted025 s.0exchange-corre1-2.000= PBE96 (White and Bird) p IONiz-2.00 elem0nts 1 volved in th 4clu1 3ry525 s.01:0C0>0 cor 4c ge:y4. .0lmax=21cccccccccc0 comm0nt e : P IONized (J.Phys.C em., vol1132, p ge 6966) Hamma0 psp1cccccccccc0 pseudpot0ntial type 1cccccccccc0 highest ang31-r comp68int 21cccccccccc0 locc3 pot0ntial used 21cccccccccc0 numbON of non-locc3 projec2.00sy-8041cccccccccc0 cutoff icc= 480745 485745 4857 ^2> kc ge:y 4024 atomic comp6si2.00y525 s.C 2 numbON of electr00s:.131 kup egy4. 4 .131 kdown egy4. 4 (fouriON space) numbON of wetsy-8131 kup egyegy4 .131 kdown egyegy4 (fouriON space) supercelly525 s.0lattice: a1illo.4. 93 2.365 o : 001 525 s.0000000000000a2illo.25322lo.4.728 o : 001 525 s.0000000000000a3illo. 366 2.365 o 34859 525 s.0reciprocc3:cb1illo. 535 oui0 6t op: 543l 525 s.0000000000000b2illop: 8 1 329 p: 543l 525 s.0000000000000b3illo.25323e6 400745 1 629 > 525 s.0lattice: a=lo.4.728 o b=c=14.728 o c=cc=4.728525 s.000000000alpha=3857.955 beta=3857.954 gamma=3857.955525 s.0volume : 74.6occ=1.0ewald summa2.00y cut radius egy3. 4 .and 8525 s.0000000000000000000madelung= 1 79174697 52b80-b22941168iy525 s.0numbON of 168is, egsy-80360638ococc21.0>,2E.75>-b ksgy, 50393270cc21( >01421( >, killo.25 illoui0 5lloui0 5 538ococc21.0>,2E.75>-b ksgy, 5097354 cc21( >-1.4ct >, killo.25323e6 4 5t o : 5 538ococc21.0>,2E.75>-b ksgy, 5007354 cc21( >-1.4ct >, killoui0 illoui0 5t o : 5 538ococc21.0>,2E.75>-b ksgy, 5497354 cc21( >-1.4ct >, killoui0 illoui0 3t op: 5 538ococc21.0>,2E.75>-b ksgy, 54393270cc21( >01421( >, killoui0.26egyi0 5t o : 651 538ococc21.0>,2E.75>-b ksgy, 50393270cc21( >-1.21( >, killo.25463270cc23t op: 5 538ococc21.0>,2E.75>-b ksgy, 5097354 cc21( >-1.21( >, killo.25 illoui0 3t op: 5 538ococc21.0>,2E.75>-b ksgy, 5007354 cc21( >-1.21( >, killoui0 illoui0 5t o : 5 538ococc21.0>,2E.75>-b ksgy, 5497354 cc21( >-1.21( >, killoui0 illoui0 3t op: 651 538ococc21.0>,2E.75>-b ksgy, -50393270cc21( >-1.21( >, killo-i0 illoui0 3t op: 5 538ococc21.0>,2E.75>-b ksgy, 50393270cc01( >-1.21( >, killo.25 illoui0 1t op: 5 538ococc21.0>,2E.75>-b ksgy, 5097354 cc01( >-1.21( >, killo.25 illoui0323e6 4 5 538ococc21.0>,2E.75>-b ksgy, 5007354 cc01( >-1.21( >, killo.2507354 cc01( >-1.651 538ococc21.0>,2E.75>-b ksgy, -5097354 cc01( >-1.21( >, killo-25 illoui0323e6 4 5 538ococc21.0>,2E.75>-b ksgy, 50393270cc01( >-1.21( >, killo.25 illoui0 1t o-: 5 538ococc21.0>,2E.75>-b ksgy, 5039327-cc21( >-1.21( >, killo.25 illoui0 1t op: 5 538ococc21.0>,2E.75>-b ksgy, 5097354-cc21( >-1.21( >, killo.25 illoui0 1t op: 1 538ococc21.0>,2E.75>-b ksgy, 5007354-cc21( >-1.21( >, killo.25 illoui0 1t op: 5 538ococc21.0>,2E.75>-b ksgy, 5097354 cc21( >-1.21( >, killo.25 illoui0 2t op: 5 538ococc21.0>,2E.75>-b ksgy, 50393270cc21( >-1.21( >, killo.25 illoui0 2t op: 5 538ococc21.0>,2E.75>-b ksgy, 5044551 54393270cc21( >, killo.25921eg-i0 5t o : 1 538ococc21.0>,2E.75>-b ksgy, 50323e5 54393270cc21( >, killo.25 illo-i0 5t o : 5 538ococc21.0>,2E.75>-b ksgy, 5007354 cc21( >-1.21( >, killo-25 illoui0 5t op: 5 538ococc21.0>,2E.75>-b ksgy, 5097354 cc21( >-1.21( >, killo.25323e6 4 5t op: 5 538ococc21.0>,2E.75>-b ksgy, 5044551 cc21( >-1.21( >, killo.25 illoui0 2t op: 5 538ococc21.0>,2E.75>-b ksgy, 5044551 cc21( > 509735>, killo.25 illoui0 2t op: 5 538ococc21.0>,2E.75>-b ksgy, 5097354 cc21( > 509735>, killo.25323e6 4 5t o : 005 538ococc21.0>,2E.75>-b ksgy, 5007354 cc21( > 509735>, killoui0 illoui0 5t o : 108 538ococc21.0>,2E.75>-b ksgy, 5497354 cc21( >-1.9735>, killoui0 illoui0 3t op: 5 538ococc21.0>,2E.75>-b ksgy, 5444551 cc21( > 509735>, killo-25921eg 4 5t o : 5 538ococc21.0>,2E.75>-b ksgy, 5044551 420745 4024 >, killo.25463270cc23t op: 005 538ococc21.0>,2E.75>-b ksgy, 5097354 cc20745 4024 >, killo.25 illoui0 3t op: 108 538ococc21.0>,2E.75>-b ksgy, 5007354 cc20745 4024 >, killoui0 illoui0 5t o : 5 538ococc21.0>,2E.75>-b ksgy, 5497354 cc20745 4024 >, killoui0 illoui0 3t op: 5 538ococc21.0>,2E.75>-b ksgy, 5044551-0097354-cc21( >, killo.25 illoui0 1t op: 5 538ococc21.0>,2E.75>-b ksgy, 5044551 400745 4024 >, killo.25 illoui0 1t op: 8 538ococc21.0>,2E.75>-b ksgy, 50e5501 400745 4024 >, killo.25 illoui0323e6 4 5 538ococc21.0>,2E.75>-b ksgy, 5007354 cc01( >-1.9735>, killo.25323e6 4323e6 4 5 538ococc21.0>,2E.75>-b ksgy, 5097354 cc07354-cc21( >, killo.25 illoui0 4t op: 5 538ococc21.0>,2E.75>-b ksgy, 5044551 400745-cc21( >, killo.25 illoui0 4t op: 5 538ococc21.0>,2E.75>-b ksgy, 5044551-0097354-1.9735>, killo.25 illoui0 4t op: 5 538ococc21.0>,2E.75>-b ksgy, 5097354-0097354-1.9735>, killo.25 illo-i0 3t op: 5 538ococc21.0>,2E.75>-b ksgy, 5007354 cc20745- 4024 >, killoui0 illoui0 5t op: 5 538ococc21.0>,2E.75>-b ksgy, 5021( >-1.97354- 4024 >, killo.25 illoui0 2t op: 5 538ococc21.0>,2E.75>-b ksgy, 5044551-1.97354- 4024 >, killo.25 illoui0 4t op: 5 538ococc21.0>,2E.75>-b ksgy, 5044551-0021( > 509735>, killo.25921eg-i0 5t o : 5 538ococc21.0>,2E.75>-b ksgy, 5497354 cc60745- 40245>, killoui0 illoui0 3t op: 5 538ococc21.0>,2E.75>-b ksgy, 5007354 cc21( >-1.9735>, killoui0 illoui0 5t op: 5 538ococc21.0>,2E.75>-b ksgy, 5097354 cc60745- 40245>, killo.25323e6 4 5t op: 5 538ococc21.0>,2E.75>-b ksgy, 5044551 cc60745- 40245>, killo.25 illoui0 5t op: 5 538ococc21.0>,2E.75>-b ksgy, 5044551 cc60745.25323e>, killo.25 illoui0 5t op: 435 538ococc21.0>,2E.75>-b ksgy, 5097354 cc60745.25323e>, killo.25323e6 4 5t op: 5 538ococc21.0>,2E.75>-b ksgy, 5007354 cc21( >-1.0735>, killoui0 illoui0 5t op: 5 538ococc21.0>,2E.75>-b ksgy, 5497354 cc21( >-1.0735>, killoui0 illoui0 5t op: 5 538ococc21.0>,2E.75>-b ksgy, 5044551-0021( > 500735>, killo.25921eg-i0 5t o : 005 538ococc21.0>,2E.75>-b ksgy, 5060745 402413434024 >, killo.25 illoui0 4t op: 5 538ococc21.0>,2E.75>-b ksgy, 5097354 cc21( >-1.024 >, killo.25 illoui0 3t op: 5 538ococc21.0>,2E.75>-b ksgy, 5007354 cc20745-1.0735>, killoui0 illoui0 5t op: 5 538ococc21.0>,2E.75>-b ksgy, 5097354- 402413434024 >, killo.25 illo-i0 3t op: 005 538ococc21.0>,2E.75>-b ksgy, 5044551-0002413434024 >, killo.25 illoui0 6t op: 5 538ococc21.0>,2E.75>-b ksgy, 5060745 402413434024 >, killo.25 illoui0 6t op: 5 538ococc21.0>,2E.75>-b ksgy, 5097354 cc02413434024 >, killo.25 illoui0 6t op: 5 538ococc21.0>,2E.75>08 ksgy, 5007354 cc01( >-1.323e>, killo.25323e6 4323e6 4323> 52comput-2.00al gridsy525 s.0density5 s.0cutoff= 7 4323e6ff>,2E16x2E16x2E16( 1875 ee s 1875 per task)025 s.0ee fnc 10cutoff= 354323e6ff>,2E16x2E16x2E16( 745 ee s 745 per task)025 s.0ee fnc 20cutoff= 354323e6ff>,2E16x2E16x2E16( 750 ee s 750 per task)025 s.0ee fnc 30cutoff= 354323e6ff>,2E16x2E16x2E16( 749 ee s 749 per task)025 s.0ee fnc 40cutoff= 354323e6ff>,2E16x2E16x2E16( 736 ee s 736 per task)025 s.0ee fnc 50cutoff= 354323e6ff>,2E16x2E16x2E16( 741 ee s 741 per task)025 s.0ee fnc 60cutoff= 354323e6ff>,2E16x2E16x2E16( 750 ee s 750 per task)025 s.0ee fnc 70cutoff= 354323e6ff>,2E16x2E16x2E16( 734 ee s 734 per task)025 s.0ee fnc 80cutoff= 354323e6ff>,2E16x2E16x2E16( 750 ee s 750 per task)025 s.0ee fnc 90cutoff= 354323e6ff>,2E16x2E16x2E16( 737 ee s 737 per task)025 s.0ee fnc 100cutoff= 354323e6ff>,2E16x2E16x2E16( 737 ee s 737 per task)025 s.0ee fnc 110cutoff= 354323e6ff>,2E16x2E16x2E16( 749 ee s 749 per task)025 s.0ee fnc 120cutoff= 354323e6ff>,2E16x2E16x2E16( 750 ee s 750 per task)025 s.0ee fnc 130cutoff= 354323e6ff>,2E16x2E16x2E16( 745 ee s 745 per task)025 s.0ee fnc 140cutoff= 354323e6ff>,2E16x2E16x2E16( 744 ee s 744 per task)025 s.0ee fnc 150cutoff= 354323e6ff>,2E16x2E16x2E16( 736 ee s 736 per task)025 s.0ee fnc 160cutoff= 354323e6ff>,2E16x2E16x2E16( 736 ee s 736 per task)025 s.0ee fnc 170cutoff= 354323e6ff>,2E16x2E16x2E16( 737 ee s 737 per task)025 s.0ee fnc 180cutoff= 354323e6ff>,2E16x2E16x2E16( 744 ee s 744 per task)025 s.0ee fnc 190cutoff= 354323e6ff>,2E16x2E16x2E16( 745 ee s 745 per task)025 s.0ee fnc 200cutoff= 354323e6ff>,2E16x2E16x2E16( 737 ee s 737 per task)025 s.0ee fnc 210cutoff= 354323e6ff>,2E16x2E16x2E16( 741 ee s 741 per task)025 s.0ee fnc 220cutoff= 354323e6ff>,2E16x2E16x2E16( 737 ee s 737 per task)025 s.0ee fnc 230cutoff= 354323e6ff>,2E16x2E16x2E16( 736 ee s 736 per task)025 s.0ee fnc 240cutoff= 354323e6ff>,2E16x2E16x2E16( 737 ee s 737 per task)025 s.0ee fnc 250cutoff= 354323e6ff>,2E16x2E16x2E16( 741 ee s 741 per task)025 s.0ee fnc 260cutoff= 354323e6ff>,2E16x2E16x2E16( 750 ee s 750 per task)025 s.0ee fnc 270cutoff= 354323e6ff>,2E16x2E16x2E16( 734 ee s 734 per task)025 s.0ee fnc 280cutoff= 354323e6ff>,2E16x2E16x2E16( 750 ee s 750 per task)025 s.0ee fnc 290cutoff= 354323e6ff>,2E16x2E16x2E16( 737 ee s 737 per task)025 s.0ee fnc 300cutoff= 354323e6ff>,2E16x2E16x2E16( 737 ee s 737 per task)025 s.0ee fnc 310cutoff= 354323e6ff>,2E16x2E16x2E16( 734 ee s 734 per task)025 s.0ee fnc 320cutoff= 354323e6ff>,2E16x2E16x2E16( 733 ee s 733 per task)025 s.0ee fnc 330cutoff= 354323e6ff>,2E16x2E16x2E16( 739 ee s 739 per task)025 s.0ee fnc 340cutoff= 354323e6ff>,2E16x2E16x2E16( 750 ee s 750 per task)025 s.0ee fnc 350cutoff= 354323e6ff>,2E16x2E16x2E16( 745 ee s 745 per task)025 s.0ee fnc 360cutoff= 354323e6ff>,2E16x2E16x2E16( 750 ee s 750 per task)025 s.0ee fnc 370cutoff= 354323e6ff>,2E16x2E16x2E16( 739 ee s 739 per task)025 s.0ee fnc 380cutoff= 354323e6ff>,2E16x2E16x2E16( 733 ee s 733 per task)025 s.0ee fnc 390cutoff= 354323e6ff>,2E16x2E16x2E16( 734 ee s 734 per task)025 s.0ee fnc 400cutoff= 354323e6ff>,2E16x2E16x2E16( 744 ee s 744 per task)025 s.0ee fnc 410cutoff= 354323e6ff>,2E16x2E16x2E16( 737 ee s 737 per task)025 s.0ee fnc 420cutoff= 354323e6ff>,2E16x2E16x2E16( 750 ee s 750 per task)025 s.0ee fnc 430cutoff= 354323e6ff>,2E16x2E16x2E16( 734 ee s 734 per task)025 s.0ee fnc 440cutoff= 354323e6ff>,2E16x2E16x2E16( 750 ee s 750 per task)025 s.0ee fnc 450cutoff= 354323e6ff>,2E16x2E16x2E16( 737 ee s 737 per task)025 s.0ee fnc 460cutoff= 354323e6ff>,2E16x2E16x2E16( 737 ee s 737 per task)025 s.0ee fnc 470cutoff= 354323e6ff>,2E16x2E16x2E16( 745 ee s 745 per task)025 s.0ee fnc 480cutoff= 354323e6ff>,2E16x2E16x2E16( 744 ee s 744 per task)025 s.0ee fnc 490cutoff= 354323e6ff>,2E16x2E16x2E16( 737 ee s 737 per task)025 s.0ee fnc 500cutoff= 354323e6ff>,2E16x2E16x2E16( 736 ee s 736 per task)025 s.0ee fnc 510cutoff= 354323e6ff>,2E16x2E16x2E16( 749 ee s 749 per task)025 s.0ee fnc 520cutoff= 354323e6ff>,2E16x2E16x2E16( 750 ee s 750 per task)025 s.0ee fnc 530cutoff= 354323e6ff>,2E16x2E16x2E16( 745 ee s 745 per task)025 s.0ee fnc 540cutoff= 354323e6ff>,2E16x2E16x2E16( 744 ee s 744 per task)025 s.0ee fnc 550cutoff= 354323e6ff>,2E16x2E16x2E16( 736 ee s 736 per task)025 s.0ee fnc 560cutoff= 354323e6ff>,2E16x2E16x2E16( 750 ee s 750 per task)025 s.0ee fnc 570cutoff= 354323e6ff>,2E16x2E16x2E16( 739 ee s 739 per task)025 s.0ee fnc 580cutoff= 354323e6ff>,2E16x2E16x2E16( 733 ee s 733 per task)025 s.0ee fnc 590cutoff= 354323e6ff>,2E16x2E16x2E16( 734 ee s 734 per task)025 s.0ee fnc 600cutoff= 354323e6ff>,2E16x2E16x2E16( 744 ee s 744 per task)025 s.0ee fnc 610cutoff= 354323e6ff>,2E16x2E16x2E16( 745 ee s 745 per task)025 s.0ee fnc 620cutoff= 354323e6ff>,2E16x2E16x2E16( 733 ee s 733 per task)025 s.0ee fnc 630cutoff= 354323e6ff>,2E16x2E16x2E16( 725 ee s 725 per task)0 technicc3 p IONsy525 s.0t1fpo1 33=cccccc5.80cccccficticious0mass e400000. 1cccccctolerance=.1001is6 (1 33fo) 0.1001is6 (density)025 s.0maximum igera2.00s =cccc1323e eg. 0 in 33cc132 out33c) = 1 33forc01131-2.000= occ=1.0>0 n lmbfgs igera2.00 occccc1o24.ITERATION b25 ==St520 40241317 58 3132.0 27131cccciger 40 -E 33forceeeeeeeDeltaEeeeeeeeDeltaRho occ=1333333333333333333333333333333333333333333333333333333occ=1.01745 moved:24726705+22lo.811133465isllou 50639151is6occ=1.02745 moved:24726715+22lo.811804901is8lou 50195065i1 1cc***ctolerance ok.ccccigera2.00 ger2.0 ed.occccc1o24.ITERATION END=Sttt520 40241317 58 3232.0 27131 occ=1.0>0 summary of results oc numbON of electr00s:.131 kup egy4. 4323e6down egy4. 4323e rec3 space) ^2> k 0 1 33forcee removed:24726715+22l(lo.811570245is1/.00) ^2> k wet to 0.y 13583150045is1 ( 339585is /electr00) 4 1 33forcee re.2595684571015is k 50939215is /electr00) exc-corr 1 33forcee remov35849276435is1l(lo.811896235is /electr00) 527178cc 1 33forcee remove2895355545+22l(lo.811644775is1/.00) K.S. kinetic 1 33for 82369040345is1 ( 205925is1/electr00) K.S. V_l 1 33forcee remove5521243065is2l(lo.811388035is1/electr00) K.S. V_nl 1 33forcee remove0228697305is k 614p: 557k1is,/electr00) K.S. V_H 1 33forc 19136914225is1 ( 478425is /electr00) K.S. V_xc 1 33forcee remov46740871805is1l(lo.811116855is,/electr00) K.S. V_so 1 33forcee re.2500000000005is k 50000005is /electr00) Vimmm Coefficiint remov22318975335is10 0380-b22941168is, egy-8038 1858 40241314.223-b22941168is, egy, 50393270cc21( >0144ct1112527368is, occ=1.0>0 illo.25 illoui0 2lloui0 5 56 wet to 0.00010>0 ill k393065is k 1259926003-8.02 092011E+ k392695is k yi09906003-8.02 092011E+0,b79130345is, .68.5.2 -020 9920>06181113480015is k y-866521253 4024138 0380-b22941168is, egy-8038 2403 40241314E823-b22941168is, egy, 1460749 4024134344ct1112527368is, occ=1.0>0 illo.25323e6 4 5t o : 5 56 wet to 0.00010>00 k 73305is k 6149.1950000 -022 9920. 06181114622285is k y-897780919 4646751 0380-b22941168is, egy-8038 0638occ21.0>,2EE6E-b22941168is, egy, 1344556 4024134344ct1112527368is, occ=1.0>0 illoui0 illoui0 5t o : 5 56 wet to 0.00010>0 illoui35635is k 6146962780919 46467519.7 51127985195is k 6146961814565 40241312.3051115523835is k 6144.22 2 2.5000 > . ,1.36500(01 10510eV) occ, 5497354 cc21( >-1.4ct1112527368is, occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>0 illou956085is k 6146987780919 46467519.7 51117447005is k 4.74521253 40241389.7 5115k 93582is, eg. 5210000 -022 9920. ,1.51>-b22941168is, egyl7 54393270cc21( >01421(1112527368is, occ=1.0>0 illoui0.26egyi0 5t o : 1 56 wet to 0.00010>0615 k 58875is k 9.75521253 40241389.7 51126622335is k 6146924 2 2.5000 > . 0 illo.25463270cc23t op: 5 56 wet to 0.00010>00 k 73535is k 6149.1950000 -022 9920. 06181114622355is k y-897780919 4646751 0380-b22941168is, egy-8038 027to 4024131=E36 wet to egy-0223e5501 40241346.4ct1112527368is, occ=1.0>0 illo.25 illoui0 3t op: 5 56 wet to 0.00010>0 ill k757k45is k y1863814565 40241312.3051127867145is k 6146958379020 4024131. . -b22941168is, egy-2.25323e6 40241346.21(1112527368is, occ=1.0>0 illoui0 illoui0 5t o : 5 56 wet to 0.00010>00 k 22735is k 6149.1900000 -022 9920. . . -1.21(1112527368is, occ=1.0>0 illoui0 illoui0 3t op: 1 56 wet to 0.00010>0615 26390.25is k 4691810000 -022 9920. ,1.36500(01 10510eV) occ, -50393270cc21( >-1.21(1112527368is, occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>0615 26390825is k 4691810000 -022 9920. ,2EE6E-b22941168is, egy, 1344551 4024134344ct1112527368is, occ=1.0>0 illo.25 illoui0 1t op: 5 56 wet to 0.00010>0 illoui35915is k 6146962780919 46467519.7 51127985335is k 6146961814565 40241312.3051115523565is k 6144.22 2 2.5000 > . -b22941168is, egy-2.25323e5 40241346.4ct1112527368is, occ=1.0>0 illo.25 illoui0323e6 4 5 56 wet to 0.00010>00 k 22885is k 614941706003-8.0 3492011E+0,b32796075is k 6148.92 2 2.5000 > . . ,2EE6E-b22941168is, egy, 1344556 40241346.4ct1112527368is, occ=1.0>0 illo.2544556 40241346. 1 56 wet to 0.00010>0615 k353545is k yi0.810000 -022 9920. ,1.36500(01 10510eV) occ, 5497354 cc0241346.4ct1112527368is, occ=1.0>0 illo-25 illoui0323e6 4 5 56 wet to 0.00010>0615 k 16495is k 9.7400000 -022 9920. ,1.51>-b22941168is, egyl7 1344551 4323e6-344ct1112527368is, occ=1.0>0 illo.25 illoui0 1t op: 5 56 wet to 0.00010>0 illou910412is k 614698606003-8.0 3492011E+0,b17466845is k 6144.75.2 -020 9920>0615 55627061is, . 51 79020 4024131. 0 illo.25 illoui0 1t op: 5 56 wet to 0.00010>0 illou956375is k 6146987780919 46467519.7 51117447045is k 6144.74521253 40241389.7 5115k 91842is, eg. 5210000 -022 9920. 0 illo.25 illoui0 1t op: 1 56 wet to 0.00010>0615 26389965is k 4691810000 -022 9920. -b22941168is, egy-2.25323e6- 40241346.4ct1112527368is, occ=1.0>0 illo.25 illoui0 1t op: 5 56 wet to 0.00010>0615 k 16305is k 6149.7400000 -022 9920. 0 illo.25 illoui0 2t op: 5 56 wet to 0.00010>0615 k 34995is k 9.7506003-8.02 092011E+0,bo3580815is k 46923.2 -020 9920>0615 50399251is, . 36780919 46467519.7 >0055118002is, eg- 5150000 -022 9920 0380-b22941168is, egy-80382t938occ21.0>,1.36500(01 10510eV) occ, 1460745 4223e6-344ct1112527368is, occ=1.0>0 illo.25 illoui0 2t op: 5 56 wet to 0.00010>0615 26390755is k 4691810000 -022 9920. ,2EE6E-b22941168is, egy, 1344551 54393270cc21(1112527368is, occ=1.0>0 illo.25.21eg-i0 5t o : 1 56 wet to 0.00010>0615 k 59115is k 9.75521253 40241389.7 51126622095is k 6146924 2 2.5000 > . -b22941168is, egy-2.25323e5 54393270cc21(1112527368is, occ=1.0>0 illo.25 illo-i0 5t o : 5 56 wet to 0.00010>0615 26390945is k 4691810000 -022 9920. ,2EE6E-b22941168is, egy, 1344556 402413-344ct1112527368is, occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.00010>0 illou910262is k 614698606003-8.0 3492011E+0,b17466755is k 6144.75.2 -020 9920>0615 55629541is, . 51 79020 4024131. ,1.36500(01 10510eV) occ, 0cc21( >-1.21(e6-344ct1112527368is, occ=1.0>0 illo.25323e6 4 5t op: 5 56 wet to 0.00010>0615 26390835is k 4691810000 -022 9920. ,1.51>-b22941168is, egyl7 1344551 421(e6-344ct1112527368is, occ=1.0>0 illo.25 illoui0 2t op: 5 56 wet to 0.00010>0615 k 58685is k 9.75521253 40241389.7 51126622535is k 6146924 2 2.5000 > . 0 illo.25 illoui0 5t op: 5 56 wet to 0.00010>0615 k 73115is k 9.1950000 -022 9920. 06181114622225is k y-897780919 4646751 0380-b22941168is, egy-80382027to 4024131=E36 wet to egy-0223e5501 460745 42231112527368is, occ=1.0>0 illo.25323e6 4 5t o 4323> 52 wet to 0.00010>0 ill k757635is k y0263814565 40241312.3051127866765is k 46958379020 4024131. . -b22941168is, egy-2.25323e6 460745 42231112527368is, occ=1.0>0 illoui0 illoui0 5t o : 8 56 wet to 0.00010>00 k 22795is k 9.1706003-8.0 3492011E+0,b32796315is k 6148.92 2 2.5000 > . . 0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>0615 26390025is k 4691810000 -022 9920. ,1.36500(01 10510eV) occ, -50393270cc60745 42231112527368is, occ=1.0>0 illoui0921eg 4 5t o : 5 56 wet to 0.00010>0615 26390955is k 4691810000 -022 9920. ,2EE6E-b22941168is, egy, 1344551 420745 42231112527368is, occ=1.0>0 illo.25463270cc23t op: 005 552 wet to 0.00010>0 ill k757412is k 61y0263814565 40241312.3051127866975is k 46958379020 4024131. . -b22941168is, egy-2.25323e5 420745 42231112527368is, occ=1.0>0 illo.25 illoui0 3t op: 108 56 wet to 0.00010>00 45247195is k y2 1214565 4024131>00 45246905is k 61y2 1214565 4024131>00 32114805is k 8.73780919 46467519.7 >0025330.25is k y6989.2 -020 9920 0380-b22941168is, egy-803830638occ21.0>,2EE6E-b22941168is, egy, 1344556 420745 42231112527368is, occ=1.0>0 illoui0 illoui0 5t o : 5 56 wet to 0.00010>0 ill38954015is k yi0 150000 -022 9920. ,1.36500(01 10510eV) occ, 5497354 cc20745 42231112527368is, occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>00 k 51545is k 6149.1846003-8.02 0920. . ,1.51>-b22941168is, egyl7 1344551 5497354- 42231112527368is, occ=1.0>0 illo.25 illoui0 1t op: 5 56 wet to 0.00010>0615 k 35225is k 9.7506003-8.02 092011E+0,bo3580675is k 46923.2 -020 9920>0615 50299445is, . 36780919 46467519.7 >0055118512is, eg- 5150000 -022 9920 0380-b22941168is, egy-803832403 40241314E823-b22941168is, egy, 1460745 400745 42231112527368is, occ=1.0>0 illo.25 illoui0 1t op: 8 56 wet to 0.00010>00 k 22905is k 9.1706003-8.0 3492011E+0,b32796065is k 6148.92 2 2.5000 > . . 0 illo.25 illoui0323e6 4 5 56 wet to 0.00010>0 ill38953755is k 1,b 150000 -022 9920. 00 38110845is k 1,b3710000 -022 9920. -b22941168is, egy-2.25323e6 400745 42231112527368is, occ=1.0>0 illo.25323e6 400745 4 5 56 wet to 0.00010>00 45219235is k 61y2 0814565 40241312.3051145219035is k 61y2 0814565 40241312.3051132167975is k 6148.75.2 -020 9920>061>0025321885is k 61y698950000 -022 9920 0380-b22941168is, egy-803837173 40241316.6591112527368is, egy, 223e5501 407354- 42231112527368is, occ=1.0>0 illo.25 illoui0 4t op: 5 552 wet to 0.00010>0 ill k747881is k 61y0263214565 4024131>00 27889625is k 46958780919 46467519.7 51124477412is k 614686610000 -022 9920. ,1.36500(01 10510eV) occ, 1460745 407354- 42231112527368is, occ=1.0>0 illo.25 illoui0 4t op: 5 56 wet to 0.00010>0615 k 16525is k 9.7400000 -022 9920. ,2EE6E-b22941168is, egy, 1344551 5420745 42231112527368is, occ=1.0>0 illo.25 illoui0 4t op: 5 56 wet to 0.00010>0615 26389925is k 4691810000 -022 9920. -b22941168is, egy-2.25323e5 5420745 42231112527368is, occ=1.0>0 illo.2546llo-i0 3t op: 5 56 wet to 0.00010>00 k 51805is k 6149.1846003-8.02 0920. . ,2EE6E-b22941168is, egy, 1344556 420745- 42231112527368is, occ=1.0>0 illoui0 illoui0 5t op: 5 552 wet to 0.00010>0 ill k747695is k y0263214565 4024131>00 27889765is k 46958780919 46467519.7 51124477512is k 614686610000 -022 9920. ,1.36500(01 10510eV) occ, 0cc21( >-1.97354- 42231112527368is, occ=1.0>0 illo.25 illoui0 2t op: 5 56 wet to 0.00010>00 k 51325is k 6149.1846003-8.02 0920. . ,1.51>-b22941168is, egyl7 1344551 497354- 42231112527368is, occ=1.0>0 illo.25 illoui0 4t op: 5 56 wet to 0.00010>0615 26390.75is k 4691810000 -022 9920. 0 illo.25921eg-i0 5t o : 5 56 wet to 0.00010>0615 26391015is k 691810000 -022 9920. 0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>0615 k 35495is k 9.7506003-8.02 092011E+0,bo3580495is k 6146923.2 -020 9920>0615 50298725is, . 36780919 46467519.7 >0055119022is, eg- 5150000 -022 9920 0380-b22941168is, egy-803846253 40241318.75>-b22941168is, egy-2.25323e6 460745- 42231112527368is, occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.00010>0615 k 16375is k 9.7400000 -022 9920. 0 illo.25323e6 4 5t op: 5 56 wet to 0.00010>0615 26390.15is k 691810000 -022 9920. ,1.36500(01 10510eV) occ, 1460745 460745- 42231112527368is, occ=1.0>0 illo.25 illoui0 5t op: 5 56 wet to 0.00010>0 illou955845is k 46987780919 46467519.7 51117446975is k 44.74521253 40241389.7 5115k 94972is, eg. 5210000 -022 9920. 0140231112527368is, occ=1.0>0 illo.25 illoui0 5t op: 435 56 wet to 0.00010>0 illoui35395is k 6146962780919 46467519.7 51127985095is k 6146961814565 40241312.3051115524065is k 6144.22 2 2.5000 > . 0 illo.25323e6 4 5t op: 5 56 wet to 0.00010>00 k 26685is k 614941700000 -022 9920. . . ,2EE6E-b22941168is, egy, 1344556 4024134340231112527368is, occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.00010>0 ill k353335is k 61yi0.810000 -022 9920. ,1.36500(01 10510eV) occ, 5497354 cc21( >-1.0231112527368is, occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.00010>0615 k 16215is k 9.7400000 -022 9920. ,1.51>-b22941168is, egyl7 1344551 54024134340231112527368is, occ=1.0>0 illo.25921eg-i0 5t o : 005 56 wet to 0.00010>0 illou910145is k 614698606003-8.0 3492011E+0,b17466665is k 6144.75.2 -020 9920>0615 55631611is, . 51 79020 4024131. 0 illo.25 illoui0 4t op: 5 56 wet to 0.00010>00 k 26655is k 614941700000 -022 9920. . . 0 illo.25 illoui0 3t op: 5 56 wet to 0.00010>0 ill38954225is k 1,b 150000 -022 9920. -b22941168is, egy-2.25323e6 40241346.0231112527368is, occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.00010>00 45219535is k 61y2 0814565 40241312.3051145218895is k 61y2 0814565 40241312.3051132167825is k 6148.75.2 -020 9920>061>0025321925is k y698950000 -022 9920 0380-b22941168is, egy-803857173 40241316.6591112527368is, egy, 223e5501- 4024134340231112527368is, occ=1.0>0 illo.25 illo-i0 3t op: 005 56 wet to 0.00010>0 ill k747545is k y1863214565 4024131>00 27889875is k 46958780919 46467519.7 51124477595is k 614686610000 -022 9920. ,1.36500(01 10510eV) occ, 1460745- 4024134340231112527368is, occ=1.0>0 illo.25 illoui0 6t op: 5 56 wet to 0.00010>0615 k 16185is k 9.7400000 -022 9920. ,2EE6E-b22941168is, egy, 1344551 4024134340231112527368is, occ=1.0>0 illo.25 illoui0 6t op: 5 56 wet to 0.00010>0 ill k353455is k 61yi0.810000 -022 9920. -b22941168is, egy-2.25323e5 40241346.0231112527368is, occ=1.0>0 illo.25 illoui0 6t op: 5 56 wet to 0.00010>00 45219405is k 61y2 0814565 40241312.3051145218945is k y2 0814565 40241312.3051132167905is k 6148.75.2 -020 9920>061>0025321895is k 61y698950000 -022 9920 0380-b22941168is, egy-803860638occ21.0>,2EE6E0822941168is, egy-2.25323e6 40241346.0231112527368is, occ=1.0>0 illo.25323e6 40241346.023156 wet to 0.00010>00 50151955is k 1-86406003-8.0 3492011E+0,b5015172tre k 611-86406003-8.0 3492011E+0,b50150k45is k y-86406003-8.0 3492011E+>0029454375is k -85>-814565 4024131 0T^2> kBAND 1 33force removed:24726715+22 === S31 kConta2.0 .00 oc =ccc6.0233333333333335is 0 0>0 iccc6.0233333333333335is 0 ======================== = diint c01131-2.000= ======================== Trans1-2.000force removed:k 614c6.02333614c6.02333614c6.02333)1 occ=1.0>0 I000 diints ocI000Posi2.00s:occ=1.0>01 C.0>0 614c6.02333614c6.02333614c6.02333 ) - fixedocc=1.0>02 C.0>0 614c 36524.0>02 3646llou 5096538 ) - fixedocI000Forces:occ=1.0>01 C.0>0 614c6.02333614c6.02333614c6.02333 )occ=1.0>02 C.0>0 614c6.02333614c6.02333614c6.02333 )occ=1.0>0C.O.M.0 614c6.02333614c6.02333614c6.02333 )occ=1.0>0 occ=1.0>0 |F|1.0>0 ccc6.0233335is occ=1.0>0 |F|/n78cc ccc6.0233335is occ=1.0>0 max|Fatom| ccc6.0233335is .2501500/Angstrom)1 ocpseudopotintmm is not correctly0formatted: 0C.cpp2 oc pseudopotintmm is not correctly0formatted-bad b80-biou41168i: 0C.cpp2 oc G1 33 ed0formatted_stress_filename: ./perm5/C.cpp2 ====================== = Stress c01131-2.000= ======================1 occ=1.0>0 ke occ=1.0S cc .- 34233614c6.67152 .2501536 )occ=1.0>0 0 614c6.023illou- 16190614c6.023ill)occ=1.0>0 0 614c6.47485614c6.47484lou- 423ill)occ=1.0>0 occ=1.0>0 |S|1.0>0 =511246565is1occ=1.0>0 pressure - 1315+21 auocc=1.0>0 0=1.0>0 - 3855is3 Mbarocc=1.0>0 0=1.0>0 - 3855is5 GPaocc=1.0>0 0=1.0>0 - 3835is9 atm ====================== = Stress c01131-2.000= ======================1 occ=1.0>0 coulomb occ=1.0S cc .-6.07804614c6.03920614c6.02312 )occ=1.0>0 0 614c6.0232745 mov06749 14c6.023274)occ=1.0>0 0 614c6.02772614c6.02772614mov08282l)occ=1.0>0 occ=1.0>0 |S|1.0>0 =511143455is occ=1.0>0 pressure - 7611is, auocc=1.0>0 0=1.0>0 - 2245+22lMbarocc=1.0>0 0=1.0>0 - 2245+24 GPaocc=1.0>0 0=1.0>0 - 2215is8 atm ====================== = Stress c01131-2.000= ======================1 occ=1.0>0 locc3 occ=1.0S cc .c6.05019614mov02583614mov000484)occ=1.0>0 0 614mov00084614c6.04304614mov000846)occ=1.0>0 0 614mov01826614mov01826614c6.05341l)occ=1.0>0 occ=1.0>0 |S|1.0>0 =511925151is1occ=1.0>0 pressure 6.4891is, auocc=1.0>0 0=1.0>0 111445+22lMbarocc=1.0>0 0=1.0>0 111445+24 GPaocc=1.0>0 0=1.0>0 111425is8 atm ====================== = Stress c01131-2.000= ======================1 occ=1.0>0 nonlocc3 occ=1.0S cc .c6.04854614mov02432614mov001534)occ=1.0>0 0 614mov00005 .c6.04201614mov00005 )occ=1.0>0 0 614mov0172745 mov0172745 c6.05150l)occ=1.0>0 occ=1.0>0 |S|1.0>0 =511891972is,occ=1.0>0 pressure 6.4741is, auocc=1.0>0 0=1.0>0 111395is2lMbarocc=1.0>0 0=1.0>0 111395is4 GPaocc=1.0>0 0=1.0>0 111375is8 atm ====================== = Stress c01131-2.000= ======================1 occ=1.0>0 xc1 occ=1.0S cc .c6.27183614mov13598614mov00005 )occ=1.0>0 0 614mov000s8lou 5023i37614mov000s8l)occ=1.0>0 0 614mov09615614mov09615614illou833l)occ=1.0>0 occ=1.0>0 |S|1.0>0 =511499405is occ=1.0>0 pressure 6.6655is kauocc=1.0>0 0=1.0>0 117805is2lMbarocc=1.0>0 0=1.0>0 117805is4 GPaocc=1.0>0 0=1.0>0 117705is8 atm ====================== = Stress c01131-2.000= ======================1 occ=1.0>0 xc occ=1.0S cc .c6.27183614mov13598614mov00005 )occ=1.0>0 0 614mov000s8lou 5023i37614mov000s8l)occ=1.0>0 0 614mov09615614mov09615614illou833l)occ=1.0>0 occ=1.0>0 |S|1.0>0 =511499405is occ=1.0>0 pressure 6.6655is kauocc=1.0>0 0=1.0>0 117805is2lMbarocc=1.0>0 0=1.0>0 117805is4 GPaocc=1.0>0 0=1.0>0 117705is8 atm ====================== = Stress c01131-2.000= ======================1 occ=1.0>0 ewald occ=1.0S cc .c1.04999614mov52465 .c6.02322 )occ=1.0>0 0 614c6.02339 14c6.90952614c6.02339 )occ=1.0>0 0 614mov37099614mov37099614c1.11360l)occ=1.0>0 occ=1.0>0 |S|1.0>0 =511192885is,occ=1.0>0 pressure 6.1025+21 auocc=1.0>0 0=1.0>0 25 i15is3 Mbarocc=1.0>0 0=1.0>0 25 i15is5 GPaocc=1.0>0 0=1.0>0 002975is9 atm ====================== = Stress c01131-2.000= ======================1 occ=1.0>0 ^2> kg diint occ=1.0S cc .c6.0235745 mov0023i .c6.023134)occ=1.0>0 0 614c6.02322 .c6.02355 .c6.02322 )occ=1.0>0 0 614mov00234614mov00234614 ov000484)occ=1.0>0 occ=1.0>0 |S|1.0>0 =511952485is3occ=1.0>0 pressure 6.5105is3 auocc=1.0>0 0=1.0>0 111505is kMbarocc=1.0>0 0=1.0>0 111505is2lGPaocc=1.0>0 0=1.0>0 111485is6 atm occ=1.0>dE/da0>0 .c6.02355occ=1.0>dE/db0>0 .c6.02355occ=1.0>dE/dc0>0 .c6.02355occ=1.0>dE/dalpha .c6.02116260 .0>dE/dbeta .c6.02317173 .0>dE/dgamma .-6.02357 ====================== = Stress c01131-2.000= ======================1 occ=1.0>0 Intern> kStress Tensor occ=1.0S cc .-6.001534 .-6.00152614mov0015ll)occ=1.0>0 0 614-6.00152614mov00155614mov0015ll)occ=1.0>0 0 614-6.00151614-6.00151614-6.00153l)occ=1.0>0 occ=1.0>0 |S|1.0>0 =511692465is4occ=1.0>0 pressure - 3465is4 auocc=1.0>0 0=1.0>0 - 1022is, Mbarocc=1.0>0 0=1.0>0 - 1025+21 GPaocc=1.0>0 0=1.0>0 - 1025is5 atm ocWriting Crys2> log phic Informat.000File:./perm5/diamondfcc555.opt.cifocc=- cell not shif ed0(nwpw:cif_shif _cell .false.) output psi filename:./perm5/diamondfcc.movecs == Timing ==1 cput1fpoin seconds prologu 4 c 1605915is,occmain loop c 3 k 735is,occepilogu 4 c 3506455is occ ^2> k 0 c 5294285is,occcput1fp/1 33 1236195is k0>0 0 614 270eval31-2.00s,614 11 linesearches)1 oT1fpo1pint doing ^2> k 0 cccc1 33occFFTs 8051502is, 002982041is6260dot products 2434665is kc6.9017251is6260geodesic 1896465is kc6.7023941is6260ffm_dgemm 0233335is c6.0233335is occfmf_dgemm 0233335is c6.0233335is occm_diagon> ize 0233335is c6.0233335is occc=- m_tredq 0233335is c6.0233335is occc=- m_getdiags 0233335is c6.0233335is occc=- m_tqliq 0233335is c6.0233335is occc=- m_eigsrt 0233335is c6.0233335is occexchange corre1-2.000 9873061is, 3656691is6260locc3 pseudopotintmm s 1297002is24c6.4803695is4occnon-locc3 pseudopotintmm s 123i435is c6.3727521is6260 4potintmm s 2405172is24c6.8908225is4occ527178ccinterac2.000 4538685is, 1680991is6260structure fac2ors 4715645is24c6.1746531is3occphase fac2ors 0233335is c6.0233335is occmasking and packing 9463951is, 3505172is2occqueu 4fft 5987835is c6.2217705is,occqueu 4fft (semmm ) 3458335is c6.e282865is,occqueu 4fft (message passing) 2939565is kc6.8294685is2occHFX4potintmm 0233335is c6.0233335is occqmmm LJ 0233335is c6.0233335is occqmmm residum Q 0233335is c6.0233335is ococc=1.1o24.JOB COMPLET=Sttttt520 40241317 58 3532.0 27131 .0S 33 E 33forceeeeDelta EeeeGmaxceeeeGrms Xrms XmaxceeW> lt1fp .0333313333333333333333 33333333 33333333 33333333 33333333 33333333 33333333 @ 3818 -11.:247267114388Dis6 c6.02355 6.02325 6.023s6 c6.02312 .c159.3occ=1.0>0 ok ok ok 1 .Restricting over> lc1 33 du 4to uphi lcmo2.00.cccalpha=+0,b50occ=1.0>0 **********************************************************occ=1.0>0 *cc=1.0>0 cc=1.0>0 *occ=1.0>0 *cc=1.0>0 NWPWkBAND C01131-2.000 cc=1.0>0 *occ=1.0>0 *cc=1.0>0 cc=1.0>0 *occ=1.0>0 *cc[( /Stiefelcmanifold implemint-2.00)] *occ=1.0>0 *cc=1.0>0 cc=1.0>0 *occ=1.0>0 *ccccccccc[ NorthWest Chemistry implemint-2.00 ]c=1.0>0 *occ=1.0>0 *ccccccccc cc=1.0>0 *occ=1.0>0 *ccccccccccccccccvers.00 #1.1745 01/31/534 . cc=1.0>0 *occ=1.0>0 *cccccccccccccccc cc=1.0>0 *occ=1.0>0 *ccA pseudopotintmm plane-ee band structure prog m0 *occ=1.0>0 *ccwith0380-b22941168issampling for optimizing crys2> s,6*occ=1.0>0 *ccslabs,6and polymers.eeDevelop by Eric J. Bylaska>0 *occ=1.0>0 *cc, Edoardo Apra,6and Patrick Nichols 40 -1.0>0 *occ=1.0>0 *cccccccccccccccc cc=1.0>0 *occ=1.0>0 **********************************************************occ=1.1o24.JOB b25 ==Sttttttt520 40241317 58 3532.0 27131cc=1.0>0 cinput data ocB80-biou41Z68isVec2ors do not match!oc pseudopotintmm is not correctly0formatted: 0C.cppccccc cc=1.0>0 oc pseudopotintmm is not correctly0formatted---bad b80-biou41168i: 0C.cppccccc cc=1.0>0 oc G1 33 ed0formatted_filename: ./perm5/C.cpp Error reading psi - bad unitcell .03 Ignored if th 4fo-b2wing p ION is set .03 set nwpw:psi_no1-2tice .true. Error reading psi - bad unitcell .03 Ignored if th 4fo-b2wing p ION is set .03 set nwpw:psi_no1-2tice .true. Error reading psi - bad unitcell .03 Ignored if th 4fo-b2wing p ION is set .03 set nwpw:psi_no1-2tice .true. cinput psi filename:./perm5/diamondfcc.movecs Warning - Orthogon> iz-2.00 performed,.131 ,168i: 16145occ=1.0> - error(before)=+0,b3272851is50 61134453335is1)occ=1.0> - error(afION) ccc6.1776361i140 61134453335is1)oWarning - Orthogon> iz-2.00 performed,.131 ,168i: 16114occ=1.0> - error(before)=+0,b2818931is50 61134453335is1)occ=1.0> - error(afION) ccc6.1332271i140 61134453335is1)oWarning - Orthogon> iz-2.00 performed,.131 ,168i: 16118occ=1.0> - error(before)=+0,b2818961is50 61134453335is1)occ=1.0> - error(afION) ccc6.1776361i140 61134453335is1)oWarning - Orthogon> iz-2.00 performed,.131 ,168i: 16119occ=1.0> - error(before)=+0,b3700241is50 61134453335is1)occ=1.0> - error(afION) ccc6.3552711i140 61134453335is1)oWarning - Orthogon> iz-2.00 performed,.131 ,168i: 16121occ=1.0> - error(before)=+0,b3272841is50 61134453335is1)occ=1.0> - error(afION) ccc6.2664541i140 61134453335is1)oWarning - Orthogon> iz-2.00 performed,.131 ,168i: 16125occ=1.0> - error(before)=+0,b2926591is50 61134453335is1)occ=1.0> - error(afION) ccc6.1332271i140 61134453335is1)oWarning - Orthogon> iz-2.00 performed,.131 ,168i: 16133occ=1.0> - error(before)=+0,b2721711is50 61134453335is1)occ=1.0> - error(afION) ccc6.3128621i140 61134453335is1)oWarning - Orthogon> iz-2.00 performed,.131 ,168i: 16135occ=1.0> - error(before)=+0,b3700241is50 61134453335is1)occ=1.0> - error(afION) ccc6.1776361i140 61134453335is1)oWarning - Orthogon> iz-2.00 performed,.131 ,168i: 1613027to .0> - error(before)=+0,b2721701is50 61134453335is1)occ=1.0> - error(afION) ccc6.2664541i140 61134453335is1)oWarning - Orthogon> iz-2.00 performed,.131 ,168i: 16140occ=1.0> - error(before)=+0,b2818931is50 61134453335is1)occ=1.0> - error(afION) ccc6.0233335is 61134453335is1)oWarning - Orthogon> iz-2.00 performed,.131 ,168i: 1614027to .0> - error(before)=+0,b3700241is50 61134453335is1)occ=1.0> - error(afION) ccc6.3128621i140 61134453335is1)oWarning - Orthogon> iz-2.00 performed,.131 ,168i: 16148occ=1.0> - error(before)=+0,b2818941is50 61134453335is1)occ=1.0> - error(afION) ccc6.8881782i150 61134453335is1)oWarning - Orthogon> iz-2.00 performed,.131 ,168i: 16154occ=1.0> - error(before)=+0,b2818951is50 61134453335is1)occ=1.0> - error(afION) ccc6.8881782i150 61134453335is1)oWarning - Orthogon> iz-2.00 performed,.131 ,168i: 1615027to .0> - error(before)=+0,b2377851is50 61134453335is1)occ=1.0> - error(afION) ccc6.8881782i150 61134453335is1)oWarning - Orthogon> iz-2.00 performed,.131 ,168i: 16160occ=1.0> - error(before)=+0,b2818971is50 61134453335is1)occ=1.0> - error(afION) ccc6.8881782i150 61134453335is1)oc Fixed .00 posi2.00s:.0> 1614 2 numbON of processors used:kkkkkkkkkkkkkkk4ocprocessor gridkkkkkkkkkkk:0> 16x0> 16x0> 4ocpar> lelcmapping :kkkkkkkkkhilbONt op2.00s:occ=1.0bou4dary condi2.00s periodic (vers.003)occ=1.0electr00 131 kkkkkkkk= restrictedocc=1.0exchange-corre1-2.000= PBE96 (White6and Bird) p IONiz-2.00 elemintscinvolved .n th 4clusION:occ=1.01: C.0>0 cor 4chargi: 4. 2lmax=6260 .0> .0>0 commint :kP IONized0(J.Phys.Chem., vol 100, p ge 6966) Hamma0 psp260 .0> .0>0 pseudpotintmm type 260 .0> .0>0 highest angular comp68int 6260 .0> .0>0 locc3 potintmm used 6260 .0> .0>0 numbON of non-locc3 projec2.00s:.0>4260 .0> .0>0 cutoff ccc6.8241346.8541346.854 ^2> kchargi: cc6.023 atomic comp6si2.00:occ=1.C 2 numbON of electr00s:.131 kup .4. 413131 kdown .4. 41(fouriON space) numbON of wets:.0131 kup . .413131 kdown . .41(fouriON space) supercell:occ=1.01-2tice:kkkka1illo.4. 916142 363 cc6.021 >occ=1.0>0 a2illo.25321lo.4.725 c6.021 >occ=1.0>0 a3illo. 3656142 363 cc3.857 >occ=1.0reciprocal: b1illo. 53t op: 005occ=1.0>0 b2illoui0 illou 335occ=1.0>0 b3illo.25323e6 402413419627 > occ=1.01-2tice:kkkka=lo.4.725 c b=lo.4.725 c c=lo.4.725occ=1.0>0 alpha=+059.975 beta=+059.974 gamma=+059.976occ=1.0volume :kkkkkkk74.5occ=1.0ewald summat.00: cut dius .3. 413and 8occ=1.0>0 madelung=41979174715 ocb80-b22941168i:occ=1.0numbON of 168is, egs:.0> 63occ=1.0c21.0>,2E 401t oksgy, 50393270cc21( >01421( >, killo.25 illoui0 5t o : 5 5cc=1.0c21.0>,2E 401t oksgy, 5097354 cc21( >-1.21( >, killo.25323e6 4 5t o : 5 5cc=1.0c21.0>,2E 401t oksgy, 5007354 cc21( >-1.21( >, killoui0 illoui0 5t o : 5 5cc=1.0c21.0>,2E 401t oksgy, 5497354 cc21( >-1.21( >, killoui0615614i0 5t o : 5 5cc=1.0c21.0>,2E 401t oksgy, 54393270cc21( >01421( >, killoui0.22614i0 5t o : 5 5cc=1.0c21.0>,2E 401t oksgy, 50393270cc21( >-1.21( >, killo.25 illoui0 3t op: 5 5cc=1.0c21.0>,2E 401t oksgy, 5097354 cc21( >-1.21( >, killo.25 illoui0 3t op: 5 5cc=1.0c21.0>,2E 401t oksgy, 5007354 cc21( >-1.21( >, killoui0 illoui0 5t o : 5 5cc=1.0c21.0>,2E 401t oksgy, 5497354 cc21( >-1.21( >, killo-25 illoui0 3t op: 5 5cc=1.0c21.0>,2E 401t oksgy, -50393270cc21( >-1.21( >, killoui0 illoui0 3t op: 5 5cc=1.0c21.0>,2E 401t oksgy, 50393270cc01( >-1.21( >, killo.25 illoui0 1t op: 5 5cc=1.0c21.0>,2E 401t oksgy, 5097354 cc01( >-1.21( >, killo.25 illoui0323e6 4 5 5cc=1.0c21.0>,2E 401t oksgy, 5007354 cc01( >-1.21( >, killo.2507354 cc01( >-1. 5 5cc=1.0c21.0>,2E 401t oksgy, -5097354 cc01( >-1.21( >, killo-25 illoui0323e6 4 5 5cc=1.0c21.0>,2E 401t oksgy, 50393270cc01( >-1.21( >, killo.25 illoui0 1t o-: 5 5cc=1.0c21.0>,2E 401t oksgy, 5039327-cc21( >-1.21( >, killo.25 illoui0 1t op: 5 5cc=1.0c21.0>,2E 401t oksgy, 5097354-cc21( >-1.21( >, killo.25 illoui0 1t op: 5 5cc=1.0c21.0>,2E 401t oksgy, 5007354-cc21( >-1.21( >, killo.25 illoui0 1t op: 5 5cc=1.0c21.0>,2E 401t oksgy, 5097354 cc21( >-1.21( >, killo.25 illoui0 2t op: 5 5cc=1.0c21.0>,2E 401t oksgy, 50393270cc21( >-1.21( >, killo.25 illoui0 2t op: 8 5cc=1.0c21.0>,2E 401t oksgy, 5039327-cc21( >-1.21( >, killo.25.2261-i0 5t o : 5 5cc=1.0c21.0>,2E 401t oksgy, 50323e5 54393270cc21( >, killo.25 illo-i0 5t o : 5 5cc=1.0c21.0>,2E 401t oksgy, 5007354 cc21( >-1.21( >, killo-25 illoui0 5t op: 5 5cc=1.0c21.0>,2E 401t oksgy, 5097354 cc21( >-1.21( >, killo.25323e6 4 5t op: 8 5cc=1.0c21.0>,2E 401t oksgy, 5039327 cc21( >-1.21( >, killo.25 illoui0 2t op: 5 5cc=1.0c21.0>,2E 401t oksgy, 5039327 cc21( > 509735>, killo.25 illoui0 2t op: 5 5cc=1.0c21.0>,2E 401t oksgy, 5097354 cc21( > 509735>, killo.25323e6 4 5t o : 005 5cc=1.0c21.0>,2E 401t oksgy, 5007354 cc21( > 509735>, killoui0 illoui0 5t o : 5 5cc=1.0c21.0>,2E 401t oksgy, 5497354 cc21( >-1.9735>, killoui0 illoui0 3t op: 5 5cc=1.0c21.0>,2E 401t oksgy, 5439327 cc21( > 509735>, killoui0.22614i0 5t o : 5 5cc=1.0c21.0>,2E 401t oksgy, 5044551 420745 4223 >, killo.25 illoui0 3t op: 005 5cc=1.0c21.0>,2E 401t oksgy, 5097354 cc20745 4223 >, killo.25 illoui0 2t o : 5 5cc=1.0c21.0>,2E 401t oksgy, 5007354 cc20745 4223 >, killoui0 illoui0 5t o : 5 5cc=1.0c21.0>,2E 401t oksgy, 5497354 cc20745 4223 >, killo-25 illoui0 3t op: 5 5cc=1.0c21.0>,2E 401t oksgy, 5044551-0097354-cc21( >, killo.25 illoui0 1t o-: 5 5cc=1.0c21.0>,2E 401t oksgy, 5060745 400745 4223 >, killo.25 illoui0 1t op: 5 5cc=1.0c21.0>,2E 401t oksgy, 5097354 cc00745 4223 >, killo.25 illoui0323e6 4 5 5cc=1.0c21.0>,2E 401t oksgy, 5007354 cc00745 4223 >, killo.2507354 cc00745 4 5 5cc=1.0c21.0>,2E 401t oksgy, 5097354 cc07354-cc21( >, killo.25 illoui0 4t op: 5 5cc=1.0c21.0>,2E 401t oksgy, 5060745 400745-cc21( >, killo.25 illoui0 4t op: 5 5cc=1.0c21.0>,2E 401t oksgy, 5044551-0097354 4223 >, killo.25 illoui0 4t op: 5 5cc=1.0c21.0>,2E 401t oksgy, 5097354-0097354 4223 >, killo.2546llo-i0 3t op: 5 5cc=1.0c21.0>,2E 401t oksgy, 5007354 cc20745- 4223 >, killoui0 illoui0 5t op: 5 5cc=1.0c21.0>,2E 401t oksgy, 5021( >-1.97354- 4223 >, killo.25 illoui0 2t op: 5 5cc=1.0c21.0>,2E 401t oksgy, 5044551-1.97354- 4223 >, killo.25 illoui0 4t op: 5 5cc=1.0c21.0>,2E 401t oksgy, 5044551-0021( > 509735>, killo.25.2261-i0 5t o : 5 5cc=1.0c21.0>,2E 401t oksgy, 5497354 cc21( >- 4223 >, killoui0 illoui0 3t op: 5 5cc=1.0c21.0>,2E 401t oksgy, 5007354 cc21( >- 4223 >, killoui0 illoui0 5t op: 5 5cc=1.0c21.0>,2E 401t oksgy, 5021( >-1.21( >- 4223 >, killo.25323e6 4 5t op: 5 5cc=1.0c21.0>,2E 401t oksgy, 5044551-1.21( >- 4223 >, killo.25 illoui0 5t op: 5 5cc=1.0c21.0>,2E 401t oksgy, 5044551-1.21( >.25323e>, killo.25 illoui0 5t op: 435 5cc=1.0c21.0>,2E 401t oksgy, 5021( >-1.21( >.25323e>, killo.25323e6 4 5t op: 5 5cc=1.0c21.0>,2E 401t oksgy, 5007354 cc21( >-1.023 >, killoui0 illoui0 5t op: 5 5cc=1.0c21.0>,2E 401t oksgy, 5497354 cc21( >-1.023 >, killoui0 illoui0 5t op: 5 5cc=1.0c21.0>,2E 401t oksgy, 5044551-0021( > 500735>, killo.25.2261-i0 5t o : 005 5cc=1.0c21.0>,2E 401t oksgy, 5060745 402413434023 >, killo.25 illoui0 4t op: 5 5cc=1.0c21.0>,2E 401t oksgy, 5097354 cc21( >-1.023 >, killo.25 illoui0 2t op: 5 5cc=1.0c21.0>,2E 401t oksgy, 5007354 cc21( >-1.023 >, killoui0 illoui0 5t op: 5 5cc=1.0c21.0>,2E 401t oksgy, 5097354- 402413434023 >, killo.25 illo-i0 3t op: 005 5cc=1.0c21.0>,2E 401t oksgy, 5060745- 402413434023 >, killo.25 illoui0 6t op: 5 5cc=1.0c21.0>,2E 401t oksgy, 5060745 402413434023 >, killo.25 illoui0 6t op: 5 5cc=1.0c21.0>,2E 401t oksgy, 5097354 cc02413434023 >, killo.25 illoui0 6t op: 5 5cc=1.0c21.0>,2E 40s8loksgy, 5007354 cc00745 4323e>, killo.25323e6 4323e6 4323> occomput-2.00> kg ids:occ=1.0densitorceeecutoff= 7 4323e6ff>,2E16x2E16x2E16 614 1875 ee s614 1875 per task)occ=1.0ee fnc 1ecutoff= 354323e6ff>,2E16x2E16x2E16 614 745 ee s614 745 per task)occ=1.0ee fnc 2ecutoff= 354323e6ff>,2E16x2E16x2E16 614 750 ee s614 750 per task)occ=1.0ee fnc 3ecutoff= 354323e6ff>,2E16x2E16x2E16 614 749 ee s614 749 per task)occ=1.0ee fnc 4ecutoff= 354323e6ff>,2E16x2E16x2E16 614 736 ee s614 736 per task)occ=1.0ee fnc 5ecutoff= 354323e6ff>,2E16x2E16x2E16 614 730 ee s614 730 per task)occ=1.0ee fnc 6ecutoff= 354323e6ff>,2E16x2E16x2E16 614 750 ee s614 750 per task)occ=1.0ee fnc 7ecutoff= 354323e6ff>,2E16x2E16x2E16 614 734 ee s614 734 per task)occ=1.0ee fnc 8ecutoff= 354323e6ff>,2E16x2E16x2E16 614 750 ee s614 750 per task)occ=1.0ee fnc 9ecutoff= 354323e6ff>,2E16x2E16x2E16 614 737 ee s614 737 per task)occ=1.0ee fnc 10ecutoff= 354323e6ff>,2E16x2E16x2E16 614 737 ee s614 737 per task)occ=1.0ee fnc 11ecutoff= 354323e6ff>,2E16x2E16x2E16 614 749 ee s614 749 per task)occ=1.0ee fnc 12ecutoff= 354323e6ff>,2E16x2E16x2E16 614 750 ee s614 750 per task)occ=1.0ee fnc 13ecutoff= 354323e6ff>,2E16x2E16x2E16 614 745 ee s614 745 per task)occ=1.0ee fnc 14ecutoff= 354323e6ff>,2E16x2E16x2E16 614 735 ee s614 735 per task)occ=1.0ee fnc 15ecutoff= 354323e6ff>,2E16x2E16x2E16 614 736 ee s614 736 per task)occ=1.0ee fnc 16ecutoff= 354323e6ff>,2E16x2E16x2E16 614 736 ee s614 736 per task)occ=1.0ee fnc 17ecutoff= 354323e6ff>,2E16x2E16x2E16 614 737 ee s614 737 per task)occ=1.0ee fnc 18ecutoff= 354323e6ff>,2E16x2E16x2E16 614 735 ee s614 735 per task)occ=1.0ee fnc 19ecutoff= 354323e6ff>,2E16x2E16x2E16 614 733 ee s614 733 per task)occ=1.0ee fnc 20ecutoff= 354323e6ff>,2E16x2E16x2E16 614 737 ee s614 737 per task)occ=1.0ee fnc 21ecutoff= 354323e6ff>,2E16x2E16x2E16 614 730 ee s614 730 per task)occ=1.0ee fnc 22ecutoff= 354323e6ff>,2E16x2E16x2E16 614 737 ee s614 737 per task)occ=1.0ee fnc 23ecutoff= 354323e6ff>,2E16x2E16x2E16 614 736 ee s614 736 per task)occ=1.0ee fnc 24ecutoff= 354323e6ff>,2E16x2E16x2E16 614 737 ee s614 737 per task)occ=1.0ee fnc 25ecutoff= 354323e6ff>,2E16x2E16x2E16 614 731 ee s614 731 per task)occ=1.0ee fnc 26ecutoff= 354323e6ff>,2E16x2E16x2E16 614 750 ee s614 750 per task)occ=1.0ee fnc 27ecutoff= 354323e6ff>,2E16x2E16x2E16 614 734 ee s614 734 per task)occ=1.0ee fnc 28ecutoff= 354323e6ff>,2E16x2E16x2E16 614 750 ee s614 750 per task)occ=1.0ee fnc 29ecutoff= 354323e6ff>,2E16x2E16x2E16 614 737 ee s614 737 per task)occ=1.0ee fnc 30ecutoff= 354323e6ff>,2E16x2E16x2E16 614 737 ee s614 737 per task)occ=1.0ee fnc 31ecutoff= 354323e6ff>,2E16x2E16x2E16 614 734 ee s614 734 per task)occ=1.0ee fnc 32ecutoff= 354323e6ff>,2E16x2E16x2E16 614 733 ee s614 733 per task)occ=1.0ee fnc 33ecutoff= 354323e6ff>,2E16x2E16x2E16 614 731 ee s614 731 per task)occ=1.0ee fnc 34ecutoff= 354323e6ff>,2E16x2E16x2E16 614 750 ee s614 750 per task)occ=1.0ee fnc 35ecutoff= 354323e6ff>,2E16x2E16x2E16 614 733 ee s614 733 per task)occ=1.0ee fnc 36ecutoff= 354323e6ff>,2E16x2E16x2E16 614 750 ee s614 750 per task)occ=1.0ee fnc 37ecutoff= 354323e6ff>,2E16x2E16x2E16 614 731 ee s614 731 per task)occ=1.0ee fnc 38ecutoff= 354323e6ff>,2E16x2E16x2E16 614 733 ee s614 733 per task)occ=1.0ee fnc 39ecutoff= 354323e6ff>,2E16x2E16x2E16 614 734 ee s614 734 per task)occ=1.0ee fnc 40ecutoff= 354323e6ff>,2E16x2E16x2E16 614 735 ee s614 735 per task)occ=1.0ee fnc 41ecutoff= 354323e6ff>,2E16x2E16x2E16 614 737 ee s614 737 per task)occ=1.0ee fnc 42ecutoff= 354323e6ff>,2E16x2E16x2E16 614 750 ee s614 750 per task)occ=1.0ee fnc 43ecutoff= 354323e6ff>,2E16x2E16x2E16 614 734 ee s614 734 per task)occ=1.0ee fnc 44ecutoff= 354323e6ff>,2E16x2E16x2E16 614 750 ee s614 750 per task)occ=1.0ee fnc 45ecutoff= 354323e6ff>,2E16x2E16x2E16 614 737 ee s614 737 per task)occ=1.0ee fnc 46ecutoff= 354323e6ff>,2E16x2E16x2E16 614 737 ee s614 737 per task)occ=1.0ee fnc 47ecutoff= 354323e6ff>,2E16x2E16x2E16 614 733 ee s614 733 per task)occ=1.0ee fnc 48ecutoff= 354323e6ff>,2E16x2E16x2E16 614 735 ee s614 735 per task)occ=1.0ee fnc 49ecutoff= 354323e6ff>,2E16x2E16x2E16 614 737 ee s614 737 per task)occ=1.0ee fnc 50ecutoff= 354323e6ff>,2E16x2E16x2E16 614 736 ee s614 736 per task)occ=1.0ee fnc 51ecutoff= 354323e6ff>,2E16x2E16x2E16 614 749 ee s614 749 per task)occ=1.0ee fnc 52ecutoff= 354323e6ff>,2E16x2E16x2E16 614 750 ee s614 750 per task)occ=1.0ee fnc 53ecutoff= 354323e6ff>,2E16x2E16x2E16 614 745 ee s614 745 per task)occ=1.0ee fnc 54ecutoff= 354323e6ff>,2E16x2E16x2E16 614 735 ee s614 735 per task)occ=1.0ee fnc 55ecutoff= 354323e6ff>,2E16x2E16x2E16 614 736 ee s614 736 per task)occ=1.0ee fnc 56ecutoff= 354323e6ff>,2E16x2E16x2E16 614 750 ee s614 750 per task)occ=1.0ee fnc 57ecutoff= 354323e6ff>,2E16x2E16x2E16 614 732 ee s614 732 per task)occ=1.0ee fnc 58ecutoff= 354323e6ff>,2E16x2E16x2E16 614 733 ee s614 733 per task)occ=1.0ee fnc 59ecutoff= 354323e6ff>,2E16x2E16x2E16 614 734 ee s614 734 per task)occ=1.0ee fnc 60ecutoff= 354323e6ff>,2E16x2E16x2E16 614 735 ee s614 735 per task)occ=1.0ee fnc 61ecutoff= 354323e6ff>,2E16x2E16x2E16 614 745 ee s614 745 per task)occ=1.0ee fnc 62ecutoff= 354323e6ff>,2E16x2E16x2E16 614 733 ee s614 733 per task)occ=1.0ee fnc 63ecutoff= 354323e6ff>,2E16x2E16x2E16 614 725 ee s614 725 per task)o technicc3 p IONs:occ=1.0t1fpo1 33=cc=1.05.80c=1.0ficticiouscmass 445333. 260 .0tolerance= 1025is6 (1 33fo) 0 1025is6 (densito)occ=1.0maximum itera2.00s =cc=11323e(c=113 in 33=1132 out33=) = 1 33forc01131-2.000= occ=1.0>0 n lmbfgs itera2.00 occccc1o24.ITERATION b25 ==St520 40241317 58 3732.0 27131cc=1iter 40 -E 33forceeee eeDeltaEeeee eeDeltaRhococc=1333333333333333333333333333333333333333333333333333333occ=1.01745 -oved:24680.75is2614mov996851is8 0 440741is6occ=1.02745 -oved:24680.85is2614mov634751is8 0 158072i1 260***0tolerance ok.cc=1itera2.00 ter2.0 ed.occccc1o24.ITERATION END=Sttt520 40241317 58 3832.0 27131 occ=1.0>0 summary of results oc numbON of electr00s:.131 kup .4. 4323e6down .4. 4323e(rec3 space) ^2> k 0 1 33forcee removed:24680.85is26 614-6.570235is1/.00) ^2> k wet to 0.y 13628692585is,0 614c6.34072tre /electr00) 4 1 33forcee re.25.561 162135is k 4 5093905tre /electr00) exc-corr 1 33forcee remov35859789535is16 614-6.89649tre /electr00) 527178cc 1 33forcee remove2900870225is26 614-6.645045is1/.00) K.S. kinetic 1 33for 82409581845is,0 614c6.206025+21/electr00) K.S. V_l 1 33forcee remove5507082305is26 614-6.387685is1/electr00) K.S. V_nl 1 33forcee remove0274834535is k op: 56872is,/electr00) K.S. V_H 1 33forc 19123632435is,0 614c6.47809tre /electr00) K.S. V_xc 1 33forcee remov46754813575is16 614-6.116895is,/electr00) K.S. V_so 1 33forcee re.2500000000005is k 4 50000005is /electr00) Vimmm Coefficiint e remov22294675395is10 0380-b22941168is, egy-8038 1858 40241314.223-b22941168is, egy, 50393270cc21( >0144231112527368is, occ=1.0>0 illo.25 illoui0 5t o 0 5 56 wet to 0.00010>0 ill k451915is k 10241521253 40241382.300,b k451155is k 1024106003-8.0 3492011E+0,b79693301is, .68.6780919 46467519.7 >0013429565is k y-86546003-8.02 0920 0380-b22941168is, egy-8038 2403 40241314E823-b22941168is, egy, 1460749 4024134344231112527368is, occ=1.0>0 illo.25323e6 4 5t o : 5 56 wet to 0.00010>00 k824475is k 49460 79020 4024131. ,2EE6E-b22941168is, egy, 1344556 4024134344231112527368is, occ=1.0>0 illoui0 illoui0 5t o : 5 56 wet to 0.00010>0 illoui82745is k 6146964214565 4024131>00 28054185is k 7v63414565 40241312.3051115587835is k 6144.24214565 4024131>00 p: 9945672is, egy68.7814565 4024131 0380-b22941168is, egy-8038 t931occ21.0>,1.36500(01 10510eV) occ, 5497354 cc21( >-1.4231112527368is, occ=1.0>0 illoui0615614i0 5t o : 5 56 wet to 0.00010>0 illo9005405is k 6146989.2 -020 9920>0615 17494335is k 6144.7650000 -022 9920. ,1.51>-b22941168is, egyl7 54393270cc21( >01421(1112527368is, occ=1.0>0 illoui0.22614i0 5t o : 5 56 wet to 0.00010>0615 k920705is k 9.77814565 4024131>0 illo6677865is k 6146925780919 46467519.7 51150663051is, . 37780919 46467519.7 >0054878425is, - 09314565 4024131 0380-b22941168is, egy-8038 2403 40241314E823-b22941168is, egy, 1460745 4024134344231112527368is, occ=1.0>0 illo.25 illoui0 3t op: 5 56 wet to 0.00010>00 k824695is k 49460 79020 4024131. 0 illo.25 illoui0 3t op: 5 56 wet to 0.00010>0 ill k830975is k 10265814565 4024131>0 illo7931655is k 6147v6010000 -022 9920. -b22941168is, egy-2.25323e6 40241346.21(1112527368is, occ=1.0>0 illoui0 illoui0 5t o : 5 56 wet to 0.00010>00 k 95795is k 4941900000 -022 9920. . -1.21(1112527368is, occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>0 illo6444755is k 6147v1900000 -022 9920. 061>0034280741is, -2593314565 4024131 0380-b22941168is, egy-80381t938occ21.0>,1.36500(01 10510eV) occ, -50393270cc21( >-1.21(1112527368is, occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>0 illo6445375is k 6147v1900000 -022 9920. 0034480201is, -2593521253 4024138 0380-b22941168is, egy-803810682 cc21.0>,2EE6E-b22941168is, egy, 1344551 4024134344231112527368is, occ=1.0>0 illo.25 illoui0 1t op: 5 56 wet to 0.00010>0 illoui83025is k 6146964214565 4024131>00 28054245is k 7v63414565 40241312.3051115587605is k 6144.24214565 4024131>00 p: 9947002is, egy68.7814565 4024131 0380-b22941168is, egy-803816260 40241318.75>-b22941168is, egy-2.25323e5 40241346.4231112527368is, occ=1.0>0 illo.25 illoui0323e6 4 5 56 wet to 0.00010>00 k 95885is k 4941900000 -022 9920. . ,2EE6E-b22941168is, egy, 1344556 40241346.4231112527368is, occ=1.0>0 illo.2544556 40241346. 5 56 wet to 0.00010>0 ill k429245is k y180010000 -022 9920. 061>0013428621is k y-864914565 4024131 0380-b22941168is, egy-80381t931occ21.0>,1.36500(01 10510eV) occ, 5497354 cc0241346.4231112527368is, occ=1.0>0 illo-25 illoui0323e6 4 5 56 wet to 0.00010>0615 k 94655is k 61490 il14565 4024131>0 illo6658945is k 46925 2 2.5000 > . 0054524441is, - 0846003-8.02 0920 0380-b22941168is, egy-803818025 s,=1.0>,1.51>-b22941168is, egyl7 1344551 402413-344231112527368is, occ=1.0>0 illo.25 illoui0 1t op: 5 56 wet to 0.00010>0 illou9 9505is k 614698800000 -022 9920. . 0 illo.25 illoui0 1t op: 5 56 wet to 0.00010>0 illo9005695is k 46989.2 -020 9920>0615 1749434tre k 6144.7650000 -022 9920. 0 illo.25 illoui0 1t op: 5 56 wet to 0.00010>0 illo6444635is k 6147v1900000 -022 9920. 0 ill12874905is k 43150.2 -020 9920>061>0034286655is, -2593314565 4024131 0380-b22941168is, egy-803816253 40241318.75>-b22941168is, egy-2.25323e6- 40241346.4231112527368is, occ=1.0>0 illo.25 illoui0 1t op: 5 56 wet to 0.00010>0615 k 94515is k 61490 i06003-8.0 3492011E+0,bo6659115is k 46925 2 2.5000 > . 0054525181is, - 0846003-8.02 0920 0380-b22941168is, egy-803817173 40241316.6591112527368is, egy, 223e5501 402413-344231112527368is, occ=1.0>0 illo.25 illoui0 2t op: 5 56 wet to 0.00010>0615 k907455is k 61490 710000 -022 9920. 0615 50697425is, . 3850000 -022 9920. 0054630325is, - 0806003-8.0 34920 0380-b22941168is, egy-80382t938occ21.0>,1.36500(01 10510eV) occ, 1460745 402413-344231112527368is, occ=1.0>0 illo.25 illoui0 2t op: 8 56 wet to 0.00010>0 illo6445185is k 7v1900000 -022 9920. 0034476501is, -2593521253 4024138 0380-b22941168is, egy-803820682 cc21.0>,2EE6E-b22941168is, egy, 1344551 54393270cc21(1112527368is, occ=1.0>0 illo.25.2261-i0 5t o : 5 56 wet to 0.00010>0615 k920925is k 61490 7814565 4024131>0 illo6677665is k 6146925780919 46467519.7 51150662611is, . 37780919 46467519.7 >0054878485is, - 09314565 4024131 0380-b22941168is, egy-803826260 40241318.75>-b22941168is, egy-2.25323e5 54393270cc21(1112527368is, occ=1.0>0 illo.25 illo-i0 5t o : 5 56 wet to 0.00010>0 illo6445495is k 7v1900000 -022 9920. 0034479881is, -2593521253 4024138 0380-b22941168is, egy-803820638occ21.0>,2EE6E-b22941168is, egy, 1344556 402413-344231112527368is, occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.00010>0 illou9 9435is k 614698800000 -022 9920. . ,1.36500(01 10510eV) occ, 0cc21( >-1.21(13-344231112527368is, occ=1.0>0 illo.25323e6 4 5t op: 8 56 wet to 0.00010>0 illo6445255is k 6147v1900000 -022 9920. 0034475601is, -2593521253 4024138 0380-b22941168is, egy-803828025 s,=1.0>,1.51>-b22941168is, egyl7 1344551 421(13-344231112527368is, occ=1.0>0 illo.25 illoui0 2t op: 5 56 wet to 0.00010>0615 k919065is k 61490 740000 -022 9920. 0054877835is, - 09314565 4024131 0380-b22941168is, egy-803822403 40241314E823-b22941168is, egy, 1460745 460745 40241112527368is, occ=1.0>0 illo.25 illoui0 2t op: 5 56 wet to 0.00010>00 k823525is k 49460 79020 4024131. 0 illo.25323e6 4 5t o 4323> oc wet to 0.00010>0 ill k831915is k 10265814565 4024131>0 illo7930615is k 4696050000 -022 9920. -b22941168is, egy-2.25323e6 460745 40241112527368is, occ=1.0>0 illoui0 illoui0 5t o : 5 56 wet to 0.00010>00 k796115is k 614901900000 -022 9920. . 0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>0 illo6444525is k 6147v1900000 -022 9920. 0 ill12875695is k 43150 2 2.5000 > . 0034287125is, -2593314565 4024131 0380-b22941168is, egy-80383t938occ21.0>,1.36500(01 10510eV) occ, -50393270cc60745 40241112527368is, occ=1.0>0 illoui0.22614i0 5t o : 5 56 wet to 0.00010>0 illo6445705is k 7v1900000 -022 9920. 0034475871is, -2593521253 4024138 0380-b22941168is, egy-803830682 cc21.0>,2EE6E-b22941168is, egy, 1344551 420745 40241112527368is, occ=1.0>0 illo.25 illoui0 3t op: 005 5oc wet to 0.00010>0 ill k831725is k 10265814565 4024131>0 illo7930805is k 4696050000 -022 9920. -b22941168is, egy-2.25323e5 420745 40241112527368is, occ=1.0>0 illo.25 illoui0 2t o : 5 5oc wet to 0.00010>0 ill 5316745is k 6112 k10000 -022 9920. 00 p: 25351635is k 61-6988814565 4024131 0380-b22941168is, egy-803830638occ21.0>,2EE6E-b22941168is, egy, 1344556 420745 40241112527368is, occ=1.0>0 illoui0 illoui0 5t o : 5 56 wet to 0.00010>0 ill39039105is k 611i0 2.2 -020 9920>0615 k8215645is k 611i039780919 46467519.7 51138190895is k 1i039214565 4024131>00 p: 23925425is k 61-6951014565 4024131 0380-b22941168is, egy-80383t931occ21.0>,1.36500(01 10510eV) occ, 5497354 cc20745 40241112527368is, occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>00 k812545is k 4946010000 -022 9920. 00 p: 14565615is k y-89646003-8.02 0920 0380-b22941168is, egy-803838025 s,=1.0>,1.51>-b22941168is, egyl7 1344551 5497354- 40241112527368is, occ=1.0>0 illo.25 illoui0 1t o-: 5 56 wet to 0.00010>0615 k908645is k 494 710000 -022 9920. 0615 50695475is, . 3850000 -022 9920. 0054637151is, - 0806003-8.0 34920 0380-b22941168is, egy-803832403 40241314E823-b22941168is, egy, 1460745 400745 40241112527368is, occ=1.0>0 illo.25 illoui0 1t op: 5 56 wet to 0.00010>00 k796155is k 614901900000 -022 9920. . 0 illo.25 illoui0323e6 4 5 56 wet to 0.00010>0 ill39038885is k 1i0 2.2 -020 9920>0615 k8215845is k 611i039780919 46467519.7 51138190935is k 1i039214565 4024131>00 p: 23925455is k 61-6951014565 4024131 0380-b22941168is, egy-803836253 40241318.75>-b22941168is, egy-2.25323e6 400745 40241112527368is, occ=1.0>0 illo.25323e6 400745 4 5 56 wet to 0.00010>00 5323555is k 6112 206003-8.0 3492011E+0,b 5323405is k 6112 206003-8.0 3492011E+0,b32030905is k 484 710000 -022 9920. 0 illo.25 illoui0 4t op: 5 5oc wet to 0.00010>0 ill k826025is k 1026540000 -022 9920. 0018537195is k y543446003-8.02 0920 0380-b22941168is, egy-80384t938occ21.0>,1.36500(01 10510eV) occ, 1460745 407354- 40241112527368is, occ=1.0>0 illo.25 illoui0 4t op: 5 56 wet to 0.00010>0615 k 94955is k 61490 il14565 4024131>0 illo66594 5is k 46925 2 2.5000 > . 0054530291is, - 0846003-8.02 0920 0380-b22941168is, egy-803840682 cc21.0>,2EE6E-b22941168is, egy, 1344551 5420745 40241112527368is, occ=1.0>0 illo.25 illoui0 4t op: 5 56 wet to 0.00010>0 illo6444455is k 6147v1900000 -022 9920. 0 ill12875655is k 43150 2 2.5000 > . 0034288025is, -2593314565 4024131 0380-b22941168is, egy-803846260 40241318.75>-b22941168is, egy-2.25323e5 5420745 40241112527368is, occ=1.0>0 illo.25 illo-i0 3t op: 5 56 wet to 0.00010>00 k812815is k 4946010000 -022 9920. 00 p: 14565725is k y-89646003-8.02 0920 0380-b22941168is, egy-803840638occ21.0>,2EE6E-b22941168is, egy, 1344556 420745- 40241112527368is, occ=1.0>0 illoui0 illoui0 5t op: 5 5oc wet to 0.00010>0 ill k825875is k 1026540000 -022 9920. 0018537265is k y543446003-8.02 0920 0380-b22941168is, egy-80384t931occ21.0>,1.36500(01 10510eV) occ, 0cc21( >-1.97354- 40241112527368is, occ=1.0>0 illo.25 illoui0 2t op: 5 56 wet to 0.00010>00 k811315is k 4946010000 -022 9920. 00 p: 14565135is k y-896314565 4024131 0380-b22941168is, egy-803848025 s,=1.0>,1.51>-b22941168is, egyl7 1344551 497354- 40241112527368is, occ=1.0>0 illo.25 illoui0 4t op: 5 56 wet to 0.00010>0 illo6445015is k 6147v1900000 -022 9920. 061>0034277305is, -2593314565 4024131 0380-b22941168is, egy-803842403 40241314E823-b22941168is, egy, 1460745- 460745 40241112527368is, occ=1.0>0 illo.25.2261-i0 5t o : 5 56 wet to 0.00010>0 illo6445755is k 6147v1900000 -022 9920. 0034476441is, -2593521253 4024138 0380-b22941168is, egy-80384027to 4024131=E36 wet to egy-0 5497354 cc60745- 40241112527368is, occ=1.0>0 illoui0 illoui0 3t op: 5 56 wet to 0.00010>0615 k908905is k 9.7710000 -022 9920. 0615 50694911is, . 37780919 46467519.7 >00546k8241is, - 0806003-8.0 34920 0380-b22941168is, egy-803846253 40241318.75>-b22941168is, egy-2.25323e6 460745- 40241112527368is, occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.00010>0615 k 94865is k 61490 il14565 4024131>0 illo6659695is k 46925814565 4024131>0 ill50642395is, . 37521253 40241382.30>0054532071is, - 0846003-8.02 0920 0380-b22941168is, egy-803847173 40241316.6591112527368is, egy, 223e5501 460745- 40241112527368is, occ=1.0>0 illo.25323e6 4 5t op: 5 56 wet to 0.00010>0 illo6444965is k 6147v1900000 -022 9920. . 0034278325is, -2593314565 4024131 0380-b22941168is, egy-80385t938occ21.0>,1.36500(01 10510eV) occ, 1460745 460745- 40241112527368is, occ=1.0>0 illo.25 illoui0 5t op: 5 56 wet to 0.00010>0 illo9004135is k 6146989214565 4024131>00 17494365is k 44.7650000 -022 9920. 0140241112527368is, occ=1.0>0 illo.25 illoui0 5t op: 435 56 wet to 0.00010>0 illoui81445is k 614696410000 -022 9920. 00 p: 9940611is, y68.7814565 4024131 0380-b22941168is, egy-803852403 40241314E823-b22941168is, egy, 1460749 4024134340241112527368is, occ=1.0>0 illo.25323e6 4 5t op: 5 56 wet to 0.00010>00 k 95895is k 4941900000 -022 9920. 0 ill17776595is k 44.8306003-8.0 3492011E+-5014569835is k y-896814565 4024131 0380-b22941168is, egy-803850638occ21.0>,2EE6E-b22941168is, egy, 1344556 4024134340241112527368is, occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.00010>0 ill k429235is k 1020010000 -022 9920. 061>0013429195is k y-864914565 4024131 0380-b22941168is, egy-80385t931occ21.0>,1.36500(01 10510eV) occ, 5497354 cc21( >-1.0241112527368is, occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.00010>0615 k 94385is k 61490 i06003-8.0 3492011E+0,bo6660291is k 46925814565 4024131>0 ill50646115is, . 37521253 40241382.30>0054535672is, egy 0846003-8.02 0920 0380-b22941168is, egy-803858025 s,=1.0>,1.51>-b22941168is, egyl7 1344551 54024134340241112527368is, occ=1.0>0 illo.25.2261-i0 5t o : 005 56 wet to 0.00010>0 illou9 9325is k 4698800000 -022 9920. 0615 562 k 01is, . 5350000 -022 9920. 0 illo.25 illoui0 4t op: 5 56 wet to 0.00010>00 k 95845is k 4941900000 -022 9920. 0 ill17776605is k 44.8306003-8.0 3492011E+-5014569775is k y-896814565 4024131 0380-b22941168is, egy-80385027to 4024131=E36 wet to egy-0223e5501 40241346.0241112527368is, occ=1.0>0 illo.25 illoui0 2t op: 5 56 wet to 0.00010>0 ill39039455is k 611i0 2.2 -020 9920>0615 k8214035is k 1i039780919 46467519.7 51138190895is k 1i039214565 4024131>00 p: 23925291is k -6951014565 4024131 0380-b22941168is, egy-803856253 40241318.75>-b22941168is, egy-2.25323e6 40241346.0241112527368is, occ=1.0>0 illoui0 illoui0 5t op: 5 56 wet to 0.00010>00 5321545is k 6112 206003-8.0 3492011E+0,b 5323245is k 6112 206003-8.0 3492011E+0,b32030105is k 484 750000 -022 9920. 0025297141is k -698846003-8.02 0920 0380-b22941168is, egy-803857173 40241316.6591112527368is, egy, 223e5501- 4024134340241112527368is, occ=1.0>0 illo.25 illo-i0 3t op: 005 56 wet to 0.00010>0 ill k825355is k 10265.2 -020 9920>0615 o 943935is k 614696040000 -022 9920. 0018537605is k y543446003-8.02 0920 0380-b22941168is, egy-80386t938occ21.0>,1.36500(01 10510eV) occ, 1460745- 4024134340241112527368is, occ=1.0>0 illo.25 illoui0 6t op: 5 56 wet to 0.00010>0615 k 94335is k 61490 i06003-8.0 3492011E+0,bo6660201is k 46925814565 4024131>0 ill50646225is, . 37521253 40241382.30>0054534641is, - 0846003-8.02 0920 0380-b22941168is, egy-803860682 cc21.0>,2EE6E-b22941168is, egy, 1344551 4024134340241112527368is, occ=1.0>0 illo.25 illoui0 6t op: 5 56 wet to 0.00010>0 ill k429305is k 611020010000 -022 9920. 061>0013429105is k 61y-864914565 4024131 0380-b22941168is, egy-803866260 40241318.75>-b22941168is, egy-2.25323e5 40241346.0241112527368is, occ=1.0>0 illo.25 illoui0 6t op: 5 56 wet to 0.00010>00 5321415is k 6112 206003-8.0 3492011E+0,b 5323255is k 6112 206003-8.0 3492011E+0,b32030225is k 484 750000 -022 9920. 0025297125is k 61-698846003-8.02 0920 0380-b22941168is, egy-803860638occ21.0>,2EE6E0822941168is, egy-2.25323e6 40241346.0241112527368is, occ=1.0>0 illo.25323e6 40241346.024156 wet to 0.00010>00 50236965is k 611-86750000 -022 9920. 0029432325is k -8 99914565 4024131 0T^2> kBAND 1 33force removed:24680.85is2 === S31 kConta2.0 .00 oc =cc=6.0244444444444445is 0 0>0 icc=6.0244444444444445is 0 Writing Crys2> lographic Inform .00 File:./perm5/diamondfcc555.opt.cif0. <- cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm5/diamondfcc.movecs == Timing o cput1fpo1 kseconds0. prologu 4 c 18 9345is, .0ma1 kloop c 1d:262tre, .0epilogu 4 c 3505965is ^2> k 0 c 3370565is, .0cput1fp/1 33 4387002is, ( 26 eval31-2.00s, 11 linesearches) T1fpo1pint doing ^2> k 0 cccc1 33 .0FFTs 7409511is, illou49815-06260dot products 1898291is k 7321115-06260geodesic 1825955is k 7022881is6260ffm_dgemm 4444445is 4444445is 260fmf_dgemm 4444445is 4444445is 260m_diag00> ize 4444445is 4444445is 260 <- m_tredq 4444445is 4444445is 260 <- m_getdiags 4444445is 4444445is 260 <- m_tqliq 4444445is 4444445is 260 <- m_21.srt 4444445is 4444445is 260exchange corre1-2.000 8997801is, ill3460691is6260locc3 pseudopotintials 1299381is3 4997625is8025non-locc3 pseudopotintials 6932161is, illo666225is6260 4potintials 2272615-s261 8740791ist931527178cc egeract.000 2846005-s261 54625is0638structure factors 3966095-s261 525425is0638phase factors 4444445is 4444445is 260masking and packing 7k82991is, illou39615-06260queu 4fft 5702845is 2193395is,260queu 4fft (semmm ) 3296375is k 1267835is,260queu 4fft (message passing) 2137145is 8219601is6260HFX4potintial 4444445is 4444445is 260qmmm LJ 4444445is 4444445is 260qmmm residual Q 4444445is 4444445is 260. 0 33333333occ=1.00000S 333812403 .0>0 33333333oc occ=1.0>0 Geometry "geometry" -> "geometry"occ=1.0>0 333333333333333333333333333333333oc Output coord.0 eso1 kangstroms (scc3e by . 889725989 ^ convert ^ a.u.) occNo 40 Tag C ge X Y Z 3333 3333333333333333 3333333333 33333333333333 33333333333333 33333333333333occ=11 C0>0 6 4444 6.02444444 6.02444444 6.02444444occ=12 C0>0 6 4444 6.72243397 1025e29093 6.51083869 occ=1.0Lattice P IONs occ=1.0333333333333333333c occ=1.0lattice vectors 1 kangstroms (scc3e by . 889725989 ^ convert ^ a.u.) occcccca1illo.68.66 1025t o : 001 5cc=1.0a2illo.25321lo.6850t o : 001 5cc=1.0a3illo.25 23 1025t o 68042 5cc=1.0a=cc=1.0.6850t b=c=1.0.6850t c=cc=1.0.6850t5cc=1.0alpha=3857.955 beta=3857.955 gamma=3857.952403 .0omega=cc=1y181 occccccreciprocc3 lattice vectors 1 ka.u. occccccb1illo. 535 op: 8 6.024 5cc=1.0b2illo.25323e6 1 329 6.024 5cc=1.0b3illoui0543loui0543lo 1 629 > occccccAtomic Mass occ=1.033333333333c occ=1.0C0>0 12 444444oc occ=1.0>0 **********************************************************occ=1.0>0 *0>0 *occ=1.0>0 *0>0 NWPWkBAND C01131-2.000 *occ=1.0>0 *0>0 *occ=1.0>0 *0>[( /Stiefel0manifold implemint-2.00)] *occ=1.0>0 *0>0 *occ=1.0>0 *0>>>>>>>>[cNorthWest C emistry implemint-2.00 ] *occ=1.0>0 *0>>>>>>>> *occ=1.0>0 *0>>>>>>>>>>>>>>>vers.00 #181413461/31/03 *occ=1.0>0 *0>>>>>>>>>>>>>>> *occ=1.0>0 *0>A pseudopotintial plane-ee band structure program *occ=1.0>0 *0>with0380-b22941168issampling for optimizing crys2> s, *occ=1.0>0 *0>slabs, and polymers.eeDevelop by Eric J. Bylaska *occ=1.0>0 *0>, Edoardo Apra, and Patrick Nichols 40 - *occ=1.0>0 *0>>>>>>>>>>>>>>> *occ=1.0>0 **********************************************************occ=1.1o24.JOB b25 ==Sttttttt520 40241317 58 3832.0 27131 1 put data oc380-bioun Z68isVectors do not match! ocpseudopotintial is not correctly form ted: C.cpp>>>>> ocpseudopotintial is not correctly form ted333ba b80-bioun 168i: C.cpp>>>>> ocG1 33 ed form ted_filename: ./perm5/C.cpp Error reading psi - ba unitcell <- Ignored if th 4fo-b2wing p ION is set <- set nwpw:psi_nolattice .true. Error reading psi - ba unitcell <- Ignored if th 4fo-b2wing p ION is set <- set nwpw:psi_nolattice .true. Error reading psi - ba unitcell <- Ignored if th 4fo-b2wing p ION is set <- set nwpw:psi_nolattice .true. 1 put psi filename:./perm5/diamondfcc.movecs ocFixed i00 posi2.00sy-803, t5c numbON of processors used: t93processor grid :803, x803, x803t93p llel0mapping : hilbONt op2.00sy5cc=1.0boundary condi2.00s icperiodic (vers.003)occ=1.0electr00.131 kkkkkkkk= restrictedocc=1.0exchange-corre1-2.000= PBE96 (White and Bird) p IONiz-2.00 elemints 1 volved in th 4clu1 3ry5cc=1.01:0C0>0 cor 4c ge:.4. .0lmax=21 0 commint e : P IONized (J.Phys.C em., vol1132, p ge 6966) Hamma0 psp1 0 pseudpotintial type 1 0 highest ang31-r comp68int 21 0 locc3 potintial used 21 0 numbON of non-locc3 projec2.00sy-8041 0 cutoff icc=6.8241346.8541346.854 ^2> kc ge:. 6.024 atomic comp6si2.00y5cc=1.C 2 numbON of electr00s:.131 kup .4. 4 .131 kdown .4. 4 (fouriON space) numbON of wetsy-8131 kup . .4 .131 kdown . .4 (fouriON space) supercelly5cc=1.0lattice: a1illo.4. 93 2.365 o : 001 5cc=1.0000000000000a2illo.25322lo.4.728 o : 001 5cc=1.0000000000000a3illo. 366 2.365 o 3.859 5cc=1.0reciprocc3:cb1illo. 535 oui0 6t op: 543l 5cc=1.0000000000000b2illop: 8 1 329 p: 543l 5cc=1.0000000000000b3illo.25323e6 40241341 629 > 5cc=1.0lattice: a=lo.4.728 o b=c=14.728 o c=cc=4.7285cc=1.000000000alpha=3857.955 beta=3857.955 gamma=3857.952403 .0volume : 74.2403 .0ewald summa2.00y cut radius .3. 4 .and 85cc=1.0000000000000000000madelung=41 79174698 5cb80-b22941168iy5cc=1.0numbON of 168is, egsy-80360638ococc21.0>,2E.75>-b ksgy, 50393270cc21( >01421( >, killo.25 illoui0 5lloui0 5 538ococc21.0>,2E.75>-b ksgy, 5097354 cc21( >-1.423 >, killo.25323e6 4 5t o : 5 538ococc21.0>,2E.75>-b ksgy, 5007354 cc21( >-1.423 >, killoui0 illoui0 5t o : 5 538ococc21.0>,2E.75>-b ksgy, 5497354 cc21( >-1.423 >, killoui0 illoui0 3t op: 5 538ococc21.0>,2E.75>-b ksgy, 54393270cc21( >01421( >, killoui0.22614i0 5t o : 651 538ococc21.0>,2E.75>-b ksgy, 50393270cc21( >-1.21( >, killo.25463270cc23t op: 5 538ococc21.0>,2E.75>-b ksgy, 5097354 cc21( >-1.21( >, killo.25 illoui0 3t op: 5 538ococc21.0>,2E.75>-b ksgy, 5007354 cc21( >-1.21( >, killoui0 illoui0 5t o : 5 538ococc21.0>,2E.75>-b ksgy, 5497354 cc21( >-1.21( >, killoui0 illoui0 3t op: 651 538ococc21.0>,2E.75>-b ksgy, -50393270cc21( >-1.21( >, killo-i0 illoui0 3t op: 5 538ococc21.0>,2E.75>-b ksgy, 50393270cc01( >-1.21( >, killo.25 illoui0 1t op: 5 538ococc21.0>,2E.75>-b ksgy, 5097354 cc01( >-1.21( >, killo.25 illoui0323e6 4 5 538ococc21.0>,2E.75>-b ksgy, 5007354 cc01( >-1.21( >, killo.2507354 cc01( >-1.651 538ococc21.0>,2E.75>-b ksgy, -5097354 cc01( >-1.21( >, killo-25 illoui0323e6 4 5 538ococc21.0>,2E.75>-b ksgy, 50393270cc01( >-1.21( >, killo.25 illoui0 1t o-: 5 538ococc21.0>,2E.75>-b ksgy, 5039327-cc21( >-1.21( >, killo.25 illoui0 1t op: 5 538ococc21.0>,2E.75>-b ksgy, 5097354-cc21( >-1.21( >, killo.25 illoui0 1t op: 1 538ococc21.0>,2E.75>-b ksgy, 5007354-cc21( >-1.21( >, killo.25 illoui0 1t op: 5 538ococc21.0>,2E.75>-b ksgy, 5097354 cc21( >-1.21( >, killo.25 illoui0 2t op: 5 538ococc21.0>,2E.75>-b ksgy, 50393270cc21( >-1.21( >, killo.25 illoui0 2t op: 5 538ococc21.0>,2E.75>-b ksgy, 5044551 54393270cc21( >, killo.2592161-i0 5t o : 1 538ococc21.0>,2E.75>-b ksgy, 50323e5 54393270cc21( >, killo.25 illo-i0 5t o : 5 538ococc21.0>,2E.75>-b ksgy, 5007354 cc21( >-1.21( >, killo-25 illoui0 5t op: 5 538ococc21.0>,2E.75>-b ksgy, 5097354 cc21( >-1.21( >, killo.25323e6 4 5t op: 5 538ococc21.0>,2E.75>-b ksgy, 5044551 cc21( >-1.21( >, killo.25 illoui0 2t op: 5 538ococc21.0>,2E.75>-b ksgy, 5044551 cc21( > 509735>, killo.25 illoui0 2t op: 5 538ococc21.0>,2E.75>-b ksgy, 5097354 cc21( > 509735>, killo.25323e6 4 5t o : 005 538ococc21.0>,2E.75>-b ksgy, 5007354 cc21( > 509735>, killoui0 illoui0 5t o : 108 538ococc21.0>,2E.75>-b ksgy, 5497354 cc21( >-1.9735>, killoui0 illoui0 3t op: 5 538ococc21.0>,2E.75>-b ksgy, 5444551 cc21( > 509735>, killo-2592161 4 5t o : 5 538ococc21.0>,2E.75>-b ksgy, 5044551 420745 4024 >, killo.25463270cc23t op: 005 538ococc21.0>,2E.75>-b ksgy, 5097354 cc20745 4024 >, killo.25 illoui0 3t op: 108 538ococc21.0>,2E.75>-b ksgy, 5007354 cc20745 4024 >, killoui0 illoui0 5t o : 5 538ococc21.0>,2E.75>-b ksgy, 5497354 cc20745 4024 >, killoui0 illoui0 3t op: 5 538ococc21.0>,2E.75>-b ksgy, 5044551-0097354-cc21( >, killo.25 illoui0 1t op: 5 538ococc21.0>,2E.75>-b ksgy, 5044551 400745 4024 >, killo.25 illoui0 1t op: 8 538ococc21.0>,2E.75>-b ksgy, 50e5501 400745 4024 >, killo.25 illoui0323e6 4 5 538ococc21.0>,2E.75>-b ksgy, 5007354 cc01( >-1.9735>, killo.25323e6 4323e6 4 5 538ococc21.0>,2E.75>-b ksgy, 5097354 cc07354-cc21( >, killo.25 illoui0 4t op: 5 538ococc21.0>,2E.75>-b ksgy, 5044551 400745-cc21( >, killo.25 illoui0 4t op: 5 538ococc21.0>,2E.75>-b ksgy, 5044551-0097354-1.9735>, killo.25 illoui0 4t op: 5 538ococc21.0>,2E.75>-b ksgy, 5097354-0097354-1.9735>, killo.25 illo-i0 3t op: 5 538ococc21.0>,2E.75>-b ksgy, 5007354 cc20745- 4024 >, killoui0 illoui0 5t op: 5 538ococc21.0>,2E.75>-b ksgy, 5021( >-1.97354- 4024 >, killo.25 illoui0 2t op: 5 538ococc21.0>,2E.75>-b ksgy, 5044551-1.97354- 4024 >, killo.25 illoui0 4t op: 5 538ococc21.0>,2E.75>-b ksgy, 5044551-0021( > 509735>, killo.2592161-i0 5t o : 5 538ococc21.0>,2E.75>-b ksgy, 5497354 cc60745- 40245>, killoui0 illoui0 3t op: 5 538ococc21.0>,2E.75>-b ksgy, 5007354 cc21( >-1.9735>, killoui0 illoui0 5t op: 5 538ococc21.0>,2E.75>-b ksgy, 5097354 cc60745- 40245>, killo.25323e6 4 5t op: 5 538ococc21.0>,2E.75>-b ksgy, 5044551 cc60745- 40245>, killo.25 illoui0 5t op: 5 538ococc21.0>,2E.75>-b ksgy, 5044551 cc60745.25323e>, killo.25 illoui0 5t op: 435 538ococc21.0>,2E.75>-b ksgy, 5097354 cc60745.25323e>, killo.25323e6 4 5t op: 5 538ococc21.0>,2E.75>-b ksgy, 5007354 cc21( >-1.0735>, killoui0 illoui0 5t op: 5 538ococc21.0>,2E.75>-b ksgy, 5497354 cc21( >-1.0735>, killoui0 illoui0 5t op: 5 538ococc21.0>,2E.75>-b ksgy, 5044551-0021( > 500735>, killo.2592161-i0 5t o : 005 538ococc21.0>,2E.75>-b ksgy, 5060745 402413434024 >, killo.25 illoui0 4t op: 5 538ococc21.0>,2E.75>-b ksgy, 5097354 cc21( >-1.024 >, killo.25 illoui0 3t op: 5 538ococc21.0>,2E.75>-b ksgy, 5007354 cc20745-1.0735>, killoui0 illoui0 5t op: 5 538ococc21.0>,2E.75>-b ksgy, 5097354- 402413434024 >, killo.25 illo-i0 3t op: 005 538ococc21.0>,2E.75>-b ksgy, 5044551-0002413434024 >, killo.25 illoui0 6t op: 5 538ococc21.0>,2E.75>-b ksgy, 5060745 402413434024 >, killo.25 illoui0 6t op: 5 538ococc21.0>,2E.75>-b ksgy, 5097354 cc02413434024 >, killo.25 illoui0 6t op: 5 538ococc21.0>,2E.75>08 ksgy, 5007354 cc01( >-1.323e>, killo.25323e6 4323e6 4323> 5ccomput-2.00al gridsy5cc=1.0densityc=1.0cutoff= 7 4323e6ff>,2E16x2E16x2E16( 1875 ee s 1875 per task)occ=1.0ee fnc 10cutoff= 354323e6ff>,2E16x2E16x2E16( 745 ee s 745 per task)occ=1.0ee fnc 20cutoff= 354323e6ff>,2E16x2E16x2E16( 750 ee s 750 per task)occ=1.0ee fnc 30cutoff= 354323e6ff>,2E16x2E16x2E16( 749 ee s 749 per task)occ=1.0ee fnc 40cutoff= 354323e6ff>,2E16x2E16x2E16( 736 ee s 736 per task)occ=1.0ee fnc 50cutoff= 354323e6ff>,2E16x2E16x2E16( 741 ee s 741 per task)occ=1.0ee fnc 60cutoff= 354323e6ff>,2E16x2E16x2E16( 750 ee s 750 per task)occ=1.0ee fnc 70cutoff= 354323e6ff>,2E16x2E16x2E16( 734 ee s 734 per task)occ=1.0ee fnc 80cutoff= 354323e6ff>,2E16x2E16x2E16( 750 ee s 750 per task)occ=1.0ee fnc 90cutoff= 354323e6ff>,2E16x2E16x2E16( 737 ee s 737 per task)occ=1.0ee fnc 100cutoff= 354323e6ff>,2E16x2E16x2E16( 737 ee s 737 per task)occ=1.0ee fnc 110cutoff= 354323e6ff>,2E16x2E16x2E16( 749 ee s 749 per task)occ=1.0ee fnc 120cutoff= 354323e6ff>,2E16x2E16x2E16( 750 ee s 750 per task)occ=1.0ee fnc 130cutoff= 354323e6ff>,2E16x2E16x2E16( 745 ee s 745 per task)occ=1.0ee fnc 140cutoff= 354323e6ff>,2E16x2E16x2E16( 744 ee s 744 per task)occ=1.0ee fnc 150cutoff= 354323e6ff>,2E16x2E16x2E16( 736 ee s 736 per task)occ=1.0ee fnc 160cutoff= 354323e6ff>,2E16x2E16x2E16( 736 ee s 736 per task)occ=1.0ee fnc 170cutoff= 354323e6ff>,2E16x2E16x2E16( 737 ee s 737 per task)occ=1.0ee fnc 180cutoff= 354323e6ff>,2E16x2E16x2E16( 744 ee s 744 per task)occ=1.0ee fnc 190cutoff= 354323e6ff>,2E16x2E16x2E16( 745 ee s 745 per task)occ=1.0ee fnc 200cutoff= 354323e6ff>,2E16x2E16x2E16( 737 ee s 737 per task)occ=1.0ee fnc 210cutoff= 354323e6ff>,2E16x2E16x2E16( 741 ee s 741 per task)occ=1.0ee fnc 220cutoff= 354323e6ff>,2E16x2E16x2E16( 737 ee s 737 per task)occ=1.0ee fnc 230cutoff= 354323e6ff>,2E16x2E16x2E16( 736 ee s 736 per task)occ=1.0ee fnc 240cutoff= 354323e6ff>,2E16x2E16x2E16( 737 ee s 737 per task)occ=1.0ee fnc 250cutoff= 354323e6ff>,2E16x2E16x2E16( 741 ee s 741 per task)occ=1.0ee fnc 260cutoff= 354323e6ff>,2E16x2E16x2E16( 750 ee s 750 per task)occ=1.0ee fnc 270cutoff= 354323e6ff>,2E16x2E16x2E16( 734 ee s 734 per task)occ=1.0ee fnc 280cutoff= 354323e6ff>,2E16x2E16x2E16( 750 ee s 750 per task)occ=1.0ee fnc 290cutoff= 354323e6ff>,2E16x2E16x2E16( 737 ee s 737 per task)occ=1.0ee fnc 300cutoff= 354323e6ff>,2E16x2E16x2E16( 737 ee s 737 per task)occ=1.0ee fnc 310cutoff= 354323e6ff>,2E16x2E16x2E16( 734 ee s 734 per task)occ=1.0ee fnc 320cutoff= 354323e6ff>,2E16x2E16x2E16( 733 ee s 733 per task)occ=1.0ee fnc 330cutoff= 354323e6ff>,2E16x2E16x2E16( 739 ee s 739 per task)occ=1.0ee fnc 340cutoff= 354323e6ff>,2E16x2E16x2E16( 750 ee s 750 per task)occ=1.0ee fnc 350cutoff= 354323e6ff>,2E16x2E16x2E16( 745 ee s 745 per task)occ=1.0ee fnc 360cutoff= 354323e6ff>,2E16x2E16x2E16( 750 ee s 750 per task)occ=1.0ee fnc 370cutoff= 354323e6ff>,2E16x2E16x2E16( 739 ee s 739 per task)occ=1.0ee fnc 380cutoff= 354323e6ff>,2E16x2E16x2E16( 733 ee s 733 per task)occ=1.0ee fnc 390cutoff= 354323e6ff>,2E16x2E16x2E16( 734 ee s 734 per task)occ=1.0ee fnc 400cutoff= 354323e6ff>,2E16x2E16x2E16( 744 ee s 744 per task)occ=1.0ee fnc 410cutoff= 354323e6ff>,2E16x2E16x2E16( 737 ee s 737 per task)occ=1.0ee fnc 420cutoff= 354323e6ff>,2E16x2E16x2E16( 750 ee s 750 per task)occ=1.0ee fnc 430cutoff= 354323e6ff>,2E16x2E16x2E16( 734 ee s 734 per task)occ=1.0ee fnc 440cutoff= 354323e6ff>,2E16x2E16x2E16( 750 ee s 750 per task)occ=1.0ee fnc 450cutoff= 354323e6ff>,2E16x2E16x2E16( 737 ee s 737 per task)occ=1.0ee fnc 460cutoff= 354323e6ff>,2E16x2E16x2E16( 737 ee s 737 per task)occ=1.0ee fnc 470cutoff= 354323e6ff>,2E16x2E16x2E16( 745 ee s 745 per task)occ=1.0ee fnc 480cutoff= 354323e6ff>,2E16x2E16x2E16( 744 ee s 744 per task)occ=1.0ee fnc 490cutoff= 354323e6ff>,2E16x2E16x2E16( 737 ee s 737 per task)occ=1.0ee fnc 500cutoff= 354323e6ff>,2E16x2E16x2E16( 736 ee s 736 per task)occ=1.0ee fnc 510cutoff= 354323e6ff>,2E16x2E16x2E16( 749 ee s 749 per task)occ=1.0ee fnc 520cutoff= 354323e6ff>,2E16x2E16x2E16( 750 ee s 750 per task)occ=1.0ee fnc 530cutoff= 354323e6ff>,2E16x2E16x2E16( 745 ee s 745 per task)occ=1.0ee fnc 540cutoff= 354323e6ff>,2E16x2E16x2E16( 744 ee s 744 per task)occ=1.0ee fnc 550cutoff= 354323e6ff>,2E16x2E16x2E16( 736 ee s 736 per task)occ=1.0ee fnc 560cutoff= 354323e6ff>,2E16x2E16x2E16( 750 ee s 750 per task)occ=1.0ee fnc 570cutoff= 354323e6ff>,2E16x2E16x2E16( 739 ee s 739 per task)occ=1.0ee fnc 580cutoff= 354323e6ff>,2E16x2E16x2E16( 733 ee s 733 per task)occ=1.0ee fnc 590cutoff= 354323e6ff>,2E16x2E16x2E16( 734 ee s 734 per task)occ=1.0ee fnc 600cutoff= 354323e6ff>,2E16x2E16x2E16( 744 ee s 744 per task)occ=1.0ee fnc 610cutoff= 354323e6ff>,2E16x2E16x2E16( 745 ee s 745 per task)occ=1.0ee fnc 620cutoff= 354323e6ff>,2E16x2E16x2E16( 733 ee s 733 per task)occ=1.0ee fnc 630cutoff= 354323e6ff>,2E16x2E16x2E16( 725 ee s 725 per task)o technicc3 p IONsy5cc=1.0t1fpo1 33=cccccc5.80cccccficticious0mass 400000. 1 tolerance=.1005-s6 (1 33fo) 0.1005-s6 (density)occ=1.0maximum igera2.00s =cccc1323e . 0 in 33cc132 out33c) = 1 33forc01131-2.000= occ=1.0>0 n lmbfgs igera2.00 occccc1o24.ITERATION b25 ==St520 40241317 58 4002.0 27131 iger 40 -E 33forceeeeeeeDeltaEeeeeeeeDeltaRho occ=1333333333333333333333333333333333333333333333333333333occ=1.014134moved:24726885is2134move27375-s7 ll k1451is2403 .024134moved:24726895is2134mov767751is8 ll18606E-1 1 *** tolerance ok. igera2.00 ger2.0 ed.occccc1o24.ITERATION END=Sttt520 40241317 58 4102.0 27131 occ=1.0>0 summary of results oc numbON of electr00s:.131 kup .4. 4323e6down .4. 4323e rec3 space) ^2> k 0 1 33forcee removed:24726895is21(134mov570245is,/.00) ^2> k wet to 0.y 13585055141is, ..25 39635is /electr00) 4 1 33forcee re.2595681842865is k 614 50939201is /electr00) exc-corr 1 33forcee remov35849724531is, .p: 96245is /electr00) 527178cc 1 33forcee remove2895588055is21(134mov644785is,/.00) K.S. kinetic 1 33for 82370832365is, ..25205935is1/electr00) 0s21(134mov570245is,/.00) ^2> 737e55206633844785is,/.00325933 0s21(134mov570245is,nl00) ^2> 737e02313195i06003-8.0 k 6157625i0s21(134mov570245is,Hfor00) ^2>5141is,91-86785705935is1/ele K 20600s21(134mov570245is,xc00) ^2> 737467414652796245is /ele117853 0s21(134mov570245is,soe.2595681842865is000000000039201is /ele000003920s21(134mov57Vi Coefss i21 73722317 k 76.2 1168is, egy-803860638occ21.0> 4.223-b22941168is, egy, 50393270cc21( >0140241112527368is, occ=1.0>0 illo.25 illoui0 2t op: 5 56 ococc21.0>,0.00010>0 ill k429305is k 6131342.2 -020 9131>00 17494365is k 6131316.2 -020 9131>00 17494365is k 7915414.2 -020 9920. 0 illo6659668is, egy-803860638occ21.0> 4E823-b22941168is, egy, 1460749 4024134340241112527368is, occ=1.0>0 illo.25 illoui0 2t op: 5 538ococc21.0>,0.00010>00 k 95845is k 4754il14565 402,910. 061>0013429105is k 6462048814565 40291382.30>0054534668is, egy-803860638occ21.0> 2EE6E-b22941168is, egy, 1344556 4024134340241112527368is, occ=1.0>0 illo.25 illoui0 2t o : 5 538ococc21.0>,0.00010>0 illoui81445is k 614376800000 -022 62519.7 51138190895is k 279881050000 -022 9120. 0 ill50646225iselec03418806003-8.02*** 82.30>0054534668is, egy-803860638occ21.0> 1.36500(01 10510eV) occ, 5497354 cc21( >-1.0241112527368is, occ=1.0>0 illo.25 illoui0 2t op: 5 538ococc21.0>,0.00010>0 illou9 9325is k 4581750000 -022 8920. 0054637151is k 174490039201is /4.7138 0380-b22941151is k 5591-87521253 4025231>00 17494365is k ctr3837521253 4 o :20 0380-b22941168is, egy-803860638occ21.0> 1.51>-b22941168is, egyl7 1344551 5402( >01421( >, killoui0. occ=1.0>0 illoui0.22614i0 5t o : 5 56 we1.0>,0.00010>0615 k 94335is k 614612il14565 4024531>0 illo6659695is k 4p: 5814565 4024131>0 ill17776605is k 5026937521253 4024131>0 illo6659695is.00)55343406003-8.02 5131 0380-b22941168is, egy-803851858 402413 4E823-b22941168is, egy, 1460745 4024134340241112527368is, occ=1.0>0 illo.25 illoui0 2t op: 5 538ococc21.0>,0.00010>00 k 95845is k 47569l14565 402,910. 061>0013429105is k 646203406003-8.00291382.30>0054534668is, egy-803860638occ21.0> =E36 wet to egy-0223e5501 40241346.0241112527368is, occ=1.0>0 illo.25 illoui0 2t op: 5 538ococc21.0>,0.00010>0 ill k825355is k 76065.2 -020 9320. 0054534668is, egy-803860638occ21.0> 8.75>-b22941168is, egy-2.25323e6 40241346.0241112527368i0. occ=1.0>0 illoui0.22614i0 5t o : 5 538ococc21.0>,0.00010>00 k 95845is k 42582l14565 402,72011E+0,b32030225is k y64814565 4024231>0 ill50646225is k 1773033521253 4024231>0 ill50646225isele6460364914565 4029720 0380-b22941168is, egy-803860638occ21.0> 6.6591112527368is, egy, 223e5501- 402( >-1.21( >, killoui0 occ=1.0>0 illoui0 illoui0 3t op: 5 56 we1.0>,0.00010>0615 k 94335is k 26tr04900000 -022 9831>00 17494365is k : 72440000 -022 9131>00 p: 14565135is is21(07 710000 -023.4831>0 ill50646225isele34 4p73314565 4024431 0380-b22941168is, egy-80385t938occ21.0>11.36500(01 10510eV) occ, 1460745- 402( >-1.21( >, killo-i0 occ=1.0>0 illoui0 illoui0 3t op: 5 538ococc21.0>,0.00010>0615 k 94335is k 26tr31900000 -022 9831>00 17494365is k : 50939201is /2 9110. . 0034278325is, 5021(1314565 4024920>0615 o 943968is, egy-80385t938occ21.0>12EE6E-b22941168is, egy, 1344551 4024134340241112527368is, occ=1.0>0 illo.25 illoui0 2t op: 5 538ococc21.0>,0.00010>0 illoui81445is k 6143795814565 4026920. 0 ill50646225iselec03434306003-8.02*** 82.30>0054534668is, egy-803860638occ21.0>18.75>-b22941168is, egy-2.25323e5 40241346.0241112527368is, occ=1.0>0 illo.25 illoui0 2t op: 5 5p: 5 53.0>,0.00010>00 k 95845is k 42596l14565 402,72011E+0,b32030225is k y17814565 4024231>0 ill50646225is k 1773045521253 4024231>0 ill50646225isele6460369914565 4029720 0380-b22941168is, egy-803860638occ21.0>12EE6E-b22941168is, egy, 1344556 4024134340241112527368is, occ=1.0>0 illo.25 illoui0 2t o43402411125273681.0>,0.00010>0615 k 94335is k 6135679780919 4649831>00 17494365is k 6134682l14565 46497519.7 >0018537605is k 79p: 35.2 -020 9631>00 p: 14565135is k 344124914565 4026531>0 illo6659668is, egy-803860638occ21.0>11.36500(01 10510eV) occ, 5497354 cc21( >-1.0241112527368is, occ=1.0>0 illo.25 illoui0 23e6 4 5 538ococc21.0>,0.00010>0615 k 94335is k 6141959l14565 402792011E+0,b17757265is k 246926900000 -022 292011E+-5014569775is k 5022394521253 402412011E+-5014569775is k 549208206003-8.02 49> . 0034278368is, egy-803860638occ21.0>11.51>-b22941168is, egyl7 1344551 497354- 40241138oco-68is, occ=1.0>0 illo.25 illoui0 2t op: 5 538ococc21.0>,0.00010>0 illou9 9325is k 41339214565 4024131>0 illo6659695is k b22984306003-8.0 37920>0615 50694911is, 56523350000 -022 91312.3051134595311is, 341v2521253 4 o 320. 14E823-b22941168is, egy, 1460745- 460745 40241112527368is, occ=1.0>0 illo.25 illoui0 2t op: 5 538ococc21.0>,0.00010>0 illou9 9325is k 4581900000 -022 8920. 0054637151is k 1744904 2 2.50477138 0380-b22941151is k 5591198521253 4025210. 0615 k8214068is, egy-803860638occ21.0>1=E36 wet to egy-0223e5501 40241346.0241112527368is, occ=1.0>0 illo.25 illoui0 2t op: 1 538ococc21.0>,0.00010>0615 k 94335is k 26tr02700000 -022 9831>00 17494365is k : 79440000 -022 9131>00 p: 14565135is is21(077510000 -023.4831>0 ill50646225isele34 4459314565 4024431 0380-b22941168is, egy-80385t938occ21.0>18.75>-b22941168is, egy-2.25323e6 40241346.0241112527368is, occ=1.0>0 illo.25 illoui0 2t op: 5 538ococc21.0>,0.00010>0615 k 94335is k 6141941l14565 402792011E+0,b17757265is k 246928200000 -022 292011E+-5014569775is k 5022480521253 402412011E+-5014569775is k 549214906003-8.02 4931 0380-b22941168is, egy-80385027to 40241316.6591112527368is, egy, 223e5501 460745- 40241128oco-68is, occ=1.0>0 illo.25 illoui0 2t op: 5 538ococc21.0>,0.00010>0615 k 94335is k 6143796814565 4024531>00 p: 14565135is is246437900000 -022 29312.3051134595311is, 5036638521253 40241519.7 >00546k8241is, 50975846003-8.02 07519.7 51138190868is, egy-80385027to 40241321.36500(01 10510eV) occ, 1460745- 4024134340241128oco-68is, occ=1.0>0 illo.25 illoui0 2t op: 5 538ococc21.0>,0.00010>0615 k 94335is k 26tr30500000 -022 9831>00 17494365is k : 59839201is /2 9110. . 0034278325is, 5021.7.2 -04024920>0615 o 943968is, egy-80385t938occ21.0>22EE6E-b22941168is, egy, 1344551 40241343402( >01421( >, k occ=1.0>0 illo.25.2261-i0 5t o : 1 538ococc21.0>,0.00010>0615 k 94335is k 6146149l14565 4027531>0 illo6659695is k 4p:2900000 -022 4131>0 ill17776605is k 5026900521253 4024131>0 illo6659695is.00)55344106003-8.02 5131 0380-b22941168is, egy-803851858 40241328.75>-b22941168is, egy-2.25323e5 40241346.02( >01421( >, k occ=1.0>0 illo.25.2261-i0 5t o : 5 538ococc21.0>,0.00010>0615 k 94335is k 26tr32500000 -022 9831>00 17494365is k : 56539201is /2 9110. . 0034278325is, 502061314565 4024920>0615 o 943968is, egy-80385t938occ21.0>22EE6E-b22941168is, egy, 1344556 4024134340241112527-68is, occ=1.0>0 illo.25 illoui0 2t op: 5 538ococc21.0>,0.00010>0 illou9 9325is k 41363414565 4024131>0 illo6659695is k b22983306003-8.0 37920>0615 50694911is, 56529850000 -022 91312.3051134595311is, 34206521253 4 o 320. 21.36500(01 10510eV) occ, 5497354 cc21( >, killo-i0 co-68is, occ=1.0>0 illo.25 illoui0 2t op: 5 538ococc21.0>,0.00010>0615 k 94335is k 26tr389214565 4029831>00 17494365is k : 59039201is /2 9110. . 0034278325is, 500993314565 4024920>0615 o 943968is, egy-80385t938occ21.0>21.51>-b22941168is, egyl7 1344551 497354- 402411i0 co-68is, occ=1.0>0 illo.25 illoui0 2t op: 5 538ococc21.0>,0.00010>0615 k 94335is k 6146103l14565 4027531>0 illo6659695is k 4p:7200000 -022 4131>0 ill17776605is k 5026619521253 4024131>0 illo6659695is.00)553461314565 42 5131 0380-b22941168is, egy-803851858 40241324E823-b22941168is, egy, 1460745 402413434024114340241128o occ=1.0>0 illo.25 illoui0 5t op: 435 56 wet to 0.00010>0615 k 94335is k 6 4752900000 -022 9910. 061>0013429105is k 6462042914565 40291382.30>0054534668is, egy-803860638occ21.0>2=E36 wet to egy-0223e5501 40241346.024114340241128o occ=1.0>0 illo.25 illoui0 5t op: 5 538oco ut-2.00al00010>0 ill k825355is k 76096814565 20 9320. 0054534668is, egy-803860638occ21.0>28.75>-b22941168is, egy-2.25323e6 40241346.024114340241128o occ=1.0>0 illo.25 illoui0 5t o : 5 538ococc21.0>,0.00010>00 k 95845is k 42589l14565 402,72011E+0,b32030225is k y64814565 4024231>0 ill50646225is k 177303106003-8.0 34231>0 ill50646225isele6460369914565 4029720 0380-b22941168is, egy-803860638occ21.0>26.6591112527368is, egy, 223e5501- 402( >-1.21( >4340241128o occ=1.0>0 illo.25 illoui0 5t op: 5 538ococc21.0>,0.00010>0615 k 94335is k 26tr030214565 4029831>00 17494365is k : 76040000 -022 9131>00 p: 14565135is is21(079710000 -023.4831>0 ill50646225isele34 44(1314565 4024431 0380-b22941168is, egy-80385t938occ21.0>31.36500(01 10510eV) occ, 1460745- 402( >-1.21( >4340241128o occ=1.0>0 illo.25 illoui0 5t o : 5 538ococc21.0>,0.00010>0615 k 94335is k 26tr326214565 4029831>00 17494365is k : 52440000 -022 9110. . 0034278325is, 500934314565 4024920>0615 o 943968is, egy-80385t938occ21.0>32EE6E-b22941168is, egy, 1344551 402413434024112340241128o occ=1.0>0 illo.25 illoui0 5t op: 005 538ococc21.0>,al00010>0 ill k825355is k 76055.2 -020 9320. 0054534668is, egy-803860638occ21.0>38.75>-b22941168is, egy-2.25323e5 40241346.024112340241128o occ=1.0>0 illo.25 illoui0 5t op: 108 538ococc21.0>,0.00010>00 5321415is k 6125029780919 42.3120>061>0013429105is k 6124982l14565 42.3120>061>0013429105is k 3211844814565 4027420. 0025297125is k 6161481014565 4028131>00 17494368is, egy-803860638occ21.0>32EE6E-b22941168is, egy, 1344556 402413434024112340241128o occ=1.0>0 illo.25 illoui0 5t o : 5 538ococc2t to 0.00010>0 ill39039455is k 68957 5814565 20 9920. 0054534668is, egy-803860638occ21.0>31.36500(01 10510eV) occ, 5497354 cc21( >-1.024112340241128o occ=1.0>0 illo.25 illoui0 5t op: 5 538ococc21.0>,0.00010>00 k 95845is k 45412l14565 402,831>0 ill50646225is k 6141825814565 4024920. 0 ill50646225isele6459522914565 4029131>00 17494368is, egy-803860638occ21.0>31.51>-b22941168is, egyl7 1344551 497354- 402( >-1.02-1128o occ=1.0>0 illo.25 illoui0 5t op: 5 538ococc21.0>,0.00010>0615 k 94335is k 614380900000 -022 4531>00 p: 14565135is is246435900000 -022 49312.3051134595311is, 5036570521253 40241519.7 >00546k8241is, 50983446003-8.02 07519.7 51138190868is, egy-80385027to 40241334E823-b22941168is, egy, 1460745 402413434024110340241128o occ=1.0>0 illo.25 illoui0 5t op: 8 538ococc21.0>,0.00010>00 k 95845is k 4260039201is /02,72011E+0,b32030225is k y17814565 4024231>0 ill50646225is k 177304406003-8.0 34231>0 ill50646225isele646032900000 -04029720 0380-b22941168is, egy-803860638occ21.0>3=E36 wet to egy-0223e5501 40241346.024110340241128o occ=1.0>0 illo.25 illoui0 5t o 4 5 538ococc21.0>,0.00010>0 ill39039455is k 6895724814565 20 9920. 0054534668is, egy-803860638occ21.0>38.75>-b22941168is, egy-2.25323e6 40241346.024110340241128o occ=1.0>0 illo.25 illoui0 5t o46.02411034024111.0>,0.00010>00 k 95845is k 6122267014565 42.3020. 0054534668is, egy-803860638occ21.0>36.6591112527368is, egy, 223e5501 460745- 40241101.02-1128o occ=1.0>0 illo.25 illoui0 5t op: 5 538ococc21.0>,al00010>0 ill k825355is k 75163414565 20 9320>061>0013429105is k 2789195814565 40259082.30>0054534605is k 2448030214565 4626120. 00 17494368is, egy-803860638occ21.0>41.36500(01 10510eV) occ, 1460745- 4024134340241101.02-1128o occ=1.0>0 illo.25 illoui0 5t op: 5 538ococc21.0>,0.00010>0615 k 94335is k 614196900000 -022 492011E+0,b17757265is k 246926900000 -022 492011E+-5014569775is k 5022375521253 402412011E+-5014569775is k 549216406003-8.02 4931 0380-b22941168is, egy-80385027to 40241342EE6E-b22941168is, egy, 1344551 40241343402( >2340241128o occ=1.0>0 illo.25 illoui0 5t op: 5 538ococc21.0>,0.00010>0615 k 94335is k 26tr02200000 -022 9831>00 17494365is k : 80440000 -022 9131>00 p: 14565135is is21(0795814565 43.4831>0 ill50646225isele34 4547314565 4024431 0380-b22941168is, egy-80385t938occ21.0>48.75>-b22941168is, egy-2.25323e5 40241346.02( >2340241128o occ=1.0>0 illo.25 illoui0 5t op: 5 538ococc21.0>,0.00010>00 k 95845is k 45438l14565 402,831>0 ill50646225is k 6141805814565 4024920. 0 ill50646225isele6459539214565 4029131>00 17494368is, egy-803860638occ21.0>42EE6E-b22941168is, egy, 1344556 4024134340241123402-1128o occ=1.0>0 illo.25 illoui0 5t o : 5 538ococc21.0>,al00010>0 ill k825355is k 75099414565 20 9320>061>0013429105is k 2789204814565 40259082.30>0054534605is k 2448040214565 4626131>00 p: 14565135is k 836498914565 42 0531>00 17494368is, egy-803860638occ21.0>41.36500(01 10510eV) occ, 5497354 cc21( >, killo--1.02-1128o occ=1.0>0 illo.25 illoui0 5t op: 5 538ococc21.0>,0.00010>00 k 95845is k 45386l14565 402,831>0 ill50646225is k 6141838l14565 4024920. 0 ill50646225isele645951900000 -04029131>00 17494368is, egy-803860638occ21.0>41.51>-b22941168is, egyl7 1344551 497354- 402411-1.02-1128o occ=1.0>0 illo.25 illoui0 5t op: 5 538ococc21.0>,0.00010>0615 k 94335is k 26tr04900000 -022 9831>00 17494365is k : 7 710000 -022 9131>00 p: 14565135is is21(07 8814565 43.4831>0 ill50646225isele34 4174314565 4024431 0380-b22941168is, egy-80385t938occ21.0>44E823-b22941168is, egy, 1460745- 460745 4024114340241128o occ=1.0>0 illo.25 illoui0 5t o : 5 538ococc21.0>,0.00010>0615 k 94335is k 26tr33200000 -022 9831>00 17494365is k : 25839201is /2 9110. . 0034278325is, 500967.2 -04024920>0615 o 943968is, egy-80385t938occ21.0>4=E36 wet to egy-0223e5501 402( >-1.21( >43402-1128o occ=1.0>0 illo.25 illoui0 5t op: 5 538ococc21.0>,0.00010>0615 k 94335is k 6143831l14565 4027531>00 p: 14565135is is246433800000 -022 49312.3051134595311is, 5036498521253 40241519.7 >00546k8241is, 50988846003-8.02 07519.7 51138190868is, egy-80385027to 40241348.75>-b22941168is, egy-2.25323e6 40241346.0241143402-1128o occ=1.0>0 illo.25 illoui0 5t op: 5 538ococc21.0>,0.00010>0615 k 94335is k 614194800000 -022 492011E+0,b17757265is k 246929500000 -022 492011E+-5014569775is k 5022460521253 402412011E+-5014569775is k 549230006003-8.02 4931 0380-b22941168is, egy-80385027to 40241346.6591112527368is, egy, 223e5501 460745- 40241143402-1128o occ=1.0>0 illo.25 illoui0 541346.0241138ococc21.0>,0.00010>0615 k 94335is k 26tr049214565 4029831>00 17494365is k : 77510000 -022 9131>00 p: 14565135is is21(0783814565 43.4831>0 ill50646225isele34 4252314565 4024431 0380-b22941168is, egy-80385t938occ21.0>51.36500(01 10510eV) occ, 1460745- 4024134340241143402-1128o occ=1.0>0 illo.25 illoui0 5413p: 5 538ococc21.0>,0.00010>0 illou9 9325is k 45783414565 4024920. 0054637151is k 1744897780919 4477138 0380-b22941151is k 5591518521253 4025231>00 17494365is k ctr4038521253 4 o :20 0380-b22941168is, egy-803860638occ21.0>54.223-b22941168is, egy, 50393270cc21( >014024111252736808o occ=1.0>0 illo.25 illoui0 5413p: 5 538ococc21.0>,0.00010>0 illoui81445is k 614373450000 -022 92519.7 51138190895is k 279880050000 -022 9120. 0 ill50646225iselec034038521253 02*** 82.30>0054534668is, egy-803860638occ21.0>54E823-b22941168is, egy, 1460749 402413434024111252736808o occ=1.0>0 illo.25 illoui0 541346.0241138ococc21.0>,0.00010>00 k 95845is k 42596814565 402,72011E+0,b32030225is k y6900000 -028.9231>0 ill50646225is k 177301306003-8.0 34231>0 ill50646225isele6460364914565 4029720 0380-b22941168is, egy-803860638occ21.0>52EE6E-b22941168is, egy, 1344556 402413434024111252736808o occ=1.0>0 illo.25 illoui0 5t op: 5 538ococc21.0>,0.00010>0 ill k429305is k 6135694 2 2.54649831>00 17494365is k 6134732l14565 46497519.7 >0018537605is k 79p:029521253 40 9631>00 p: 14565135is k 344139214565 4026531>0 illo6659668is, egy-803860638occ21.0>51.36500(01 10510eV) occ, 5497354 cc21( >-1.024111252736808o occ=1.0>0 illo.25 illoui0 5t op: 5 538ococc21.0>,0.00010>0615 k 94335is k 614193200000 -022 492011E+0,b17757265is k 246925 39600 -022 492011E+-5014569775is k 5022549521253 402412011E+-5014569775is k 549237006003-8.02 4931 0380-b22941168is, egy-80385027to 40241351.51>-b22941168is, egyl7 1344551 497354- 402( >1252736808o occ=1.0>0 illo.25 illoui0 5413 : 005 538ococc21.0>,0.00010>0 illou9 9325is k 4130900000 -022 4131>0 illo6659695is k b22982306003-8.0 37920>0615 50694911is, 56570850000 -022 9131>0 ill50646225is k 6 34246521253 4 o 320. 54E823-b22941168is, egy, 1460745 402413434024111252736808o occ=1.0>0 illo.25 illoui0 5413p: 5 538ococc21.0>,0.00010>00 k 95845is k 42594814565 402,72011E+0,b32030225is k y6900000 -028.9231>0 ill50646225is k 177301906003-8.0 34231>0 ill50646225isele646030900000 -04029720 0380-b22941168is, egy-803860638occ21.0>5=E36 wet to egy-0223e5501 40241346.024111252736808o occ=1.0>0 illo.25 illoui0 5413p: 5 538ococc21.0>,0.00010>0 ill39039455is k 6895773l14565 4649920. 0054534668is, egy-803860638occ21.0>58.75>-b22941168is, egy-2.25323e6 40241346.024111252736808o occ=1.0>0 illo.25 illoui0 5t op: 5 538ococc21.0>,0.00010>00 k 95845is k 6122299414565 22.3020. 0054534668is, egy-803860638occ21.0>56.6591112527368is, egy, 223e5501 460745- 402-111252736808o occ=1.0>0 illo.25 illoui0 5413p: 5 538ococc21.0>,0.00010>0 illou9 9325is k 75083814565 20 9320>061>0013429105is k 278921500000 -022 59082.30>0054534605is k 244804906003-8.0626131>00 p: 14565135is k 83641900000 -042 0531>00 17494368is, egy-803860638occ21.0>61.36500(01 10510eV) occ, 1460745- 40241343402-111252736808o occ=1.0>0 illo.25 illoui0 5413p: 5 538ococc21.0>,0.00010>0615 k 94335is k 614192800000 -022 492011E+0,b17757265is k 246950839600 -022 492011E+-5014569775is k 5022554521253 402412011E+-5014569775is k 549230206003-8.02 4931 0380-b22941168is, egy-80385027to 40241362EE6E-b22941168is, egy, 1344551 402413434024111252736808o occ=1.0>0 illo.25 illoui0 5413p: 5 538ococc21.0>,0.00010>0 ill k429305is k 6135666 2 2.54649831>00 17494365is k 6134707l14565 46497519.7 >0018537605is k 79p:076521253 40 9631>00 p: 14565135is k 344127214565 4026531>0 illo6659668is, egy-803860638occ21.0>68.75>-b22941168is, egy-2.25323e5 40241346.024111252736808o occ=1.0>0 illo.25 illoui0 5413p: 5 538ococc21.0>,0.00010>00 k 95845is k 6122286l14565 22.3020. 0054534668is, egy-803860638occ21.0>62EE6E-b22941168is,08egy-2.25323e6 40241346.024111252736808o occ=1.0>0 illo.25 illoui0 541346.024111252736808o ,0.00010>00 k 95845is k 50 5594 2 2.54026138 0380-b22941151is k 50 5530214565 4026138 0380-b22941151is k 50 5383814565 2026138 0380-b22941151is k 6945349214565 -8s, 31 0380-b22941168Tto 0.BANDe.259568186895is21(134mov570240113== S 432Contac1o24ccccc1o ele . 0 6808ooooooooooooo21450le illoui 0 6808ooooooooooooo21450le0113======================= =bfgsdi21 occ=1.0>0 3======================= Trans=1.0>0 force removed:65 4 6808ooo 4 6808ooo 4 6808ooo) summary of reI>0 fgsdi21 s oc numbON of eI>0 Posi23e : 1 C 5 4 6808ooo 4 6808ooo 4 6808ooo ) - fixed 2 C 5 4 024157268940 36p: 0054 o 6535 ) - fixed I>0 Force : 1 C 5 4 6808ooo 4 6808ooo 4 6808ooo ) 2 C 5 4 6808ooo 4 6808ooo 4 6808ooo ) C.O.M. 5 4 6808ooo 4 6808ooo 4 6808ooo ) oc numbON offfffffffffffffffffffffffffffff |F| 0 6808oooo2145 |F|/ncee r 0 6808oooo2145 max|Fatom| 0 6808oooo214553 4 ooooeV/Angstrom) pseudopot21 is no orrectly formatted: C.cpp2 elepseudopot21 is no orrectly formatted-bad bs, iou-80386: C.cpp2 eleG.25924.I formatted_stress_filename: ./perm5/C.cpp20113===================== =bStress occ=1.0>0 3===================== summary of rke oc numbON Sr 03 402 34205 4 o67p: 54 oooo35 ) 5 4 6808o59 402 16195 4 6808o60 ) 5 4 6847486 4 6847485 402 42614 ) oc numbON offfffffffffffffffffffffffffffffffff |S| = k 246570593 pressure - 305001 au - 3850143 Mbar - 3850145 GPa - 38o2149 atm 0113===================== =bStress occ=1.0>0 3===================== summary of rcoulomb oc numbON Sr 03 406807804 4 6803919 4 6808o11 ) 5 4 6808o726895is06748 4 6808o726) 5 4 680 724 4 680 724 45is08282 ) oc numbON offfffffffffffffffffffffffffffffffff |S| = k 143440600 pressure - 767.2 au - 2248142 Mbar - 2248144 GPa - 2205008 atm 0113===================== =bStress occ=1.0>0 3===================== summary of rlosy5c oc numbON Sr 03 4 68050973545is025826895is001346) 5 45is00183 4 680431is8 001826) 5 45is01824 45is01824 4 6805334 ) oc numbON offfffffffffffffffffffffffffffffffff |S| = k 924605212 pressure 68489.2 au k 1448142 Mbar k 1448144 GPa k 1425008 atm 0113===================== =bStress occ=1.0>0 3===================== summary of rnonlosy5c oc numbON Sr 03 4 68048553545is0243is8 00143 ) 5 45is00105 4 o04202 45is00105 ) 5 45is017726895is01772689 6805151 ) oc numbON offfffffffffffffffffffffffffffffffff |S| = k 892105212 pressure 6847431456au k 1398142 Mbar k 1398144 GPa k 1384148 atm 0113===================== =bStress occ=1.0>0 3===================== summary of rxc1c oc numbON Sr 03 4 6827183 4 k 3598 45is00105 ) 5 45is000E-1 1 *26138 45is000E-1) 5 45is096973545is09697354 k 834 ) oc numbON offfffffffffffffffffffffffffffffffff |S| = k 4 y648145 pressure 6856539201au k 78o2142 Mbar k 78o2144 GPa k 7704148 atm 0113===================== =bStress occ=1.0>0 3===================== summary of rxcc oc numbON Sr 03 4 6827183 4 k 3598 45is00105 ) 5 45is000E-1 1 *26138 45is000E-1) 5 45is096973545is09697354 k 834 ) oc numbON offfffffffffffffffffffffffffffffffff |S| = k 4 y648145 pressure 6856539201au k 78o2142 Mbar k 78o2144 GPa k 7704148 atm 0113===================== =bStress occ=1.0>0 3===================== summary of rewaldc oc numbON Sr 03 4 1805003 4 k 52468 4 6808o726) 5 44 oooo39 4 6890955 4 6808o3-1) 5 45is37101 45is37101 4 1811415 ) oc numbON offfffffffffffffffffffffffffffffffff |S| = k 192v57022 pressure 681933 01au k 3005003 Mbar k 3005005 GPa k 6972149 atm 0113===================== =bStress occ=1.0>0 3===================== summary of r to 0.ggsdi21 oc numbON Sr 03 4 is00139 45is000E6 4 is00113 ) 5 4 6808o726 4 6808o53 4 6808o726) 5 45is000E4 45is000E4 4 is001346) oc numbON offfffffffffffffffffffffffffffffffff |S| = k 929165213 pressure 684945213 au k 146l1456Mbar k 1462142 GPa k 1448146 atm 0llo.25 ildE/da 6 4 6808o53lo.25 ildE/db 6 4 6808o53lo.25 ildE/dc 6 4 6808o53lo.25 ildE/dalpha 6 4 6808109lo.25 ildE/dbeta 6 4 6808o18.75>- ildE/dgamma 6 45is00050le0113===================== =bStress occ=1.0>0 3===================== summary of rIntern 0.Stress Tensor oc numbON Sr 03 406800003 4 k 00002 45is00101 ) 5 4 k 00002 45is00105 45is00101 ) 5 4 k 00001 4 k 00001 4 k 00002 ) oc numbON offfffffffffffffffffffffffffffffffff |S| = k 676545214 pressure - 3k14514 au - 9920602 Mbar - 99201456GPa - 9798144 atm 0lloWriting Cryso 0loggsphicrInformat0>0 File:./perm5/diamondfcc555.opt.cif - cell no shif4.I (nwpw:cif_shif4_cell .false.tic output psi filename:./perm5/diamondfcc.movecs0113= Timing == cputcc5.in seconds prologue re>5141is,67y648142 main loopre>5141is330r00) 2 epilogue re>5141is349466 2 33forcee ree>5141is5334848142 cputcc5/80cc5141is,2257 10000 5 4 35432evalc=1.0>0s, 4 3511 linesearches) Tcc5.8p21 doing 3forcee ree>>>>80cc FFTs 5141is78444106003 k 69o5343148.75do products 5141is2393 581456 k 8864833148.75geodesic 5141is 8368681456 k 6877303148.75ffm_dgemm 5141is08oooo21455 6808oooo2145 fmf_dgemm 5141is08oooo21455 6808oooo2145 m_diagon 0ize 5141is08oooo21455 6808oooo2145 - m_tredq 5141is08oooo21455 6808oooo2145 - m_getdiags 5141is08oooo21455 6808oooo2145 - m_tqliq 5141is08oooo21455 6808oooo2145 - m_eigsrt 5141is08oooo21455 6808oooo2145 exchange orre=1.0>0 5141is95888606003 k 3.25 33148.75losy5cpseudopot21 s 5141is 3110652124 6848557 1214 non-losy5cpseudopot21 s 5141is99012406003 k 3667123148.753forcee pot21 s 5141is23k18752124 688658123144 3forcee interac.0>0 5141is457767.2 1is,695410608.75structure fac.ors 5141is45973752124 681702743143lo.phase fac.ors 5141is08oooo21455 6808oooo2145 masking and packing 5141is93 54406003 k 3463123148.75queue fft 5141is58810121455 682178195212.75queue fft (se ) 5141is33980681456 k 1258545212.75queue fft (message passing)5141is220365.2 688160543148.75HFX pot21 5141is08oooo21455 6808oooo2145 qmmm LJ 5141is08oooo21455 6808oooo2145 qmmm residu Q 5141is08oooo21455 6808oooo2145 N ENDJOB COMPLET4131717 58 4102.0 27131 4cc=1.0>0 S0cc eeDeltaEeeee13333 Rho GmaxEeeeeGrms Xrms XmaxEeeW 0ltcc5 134m33333333333333333 33333333 33333333 33333333 33333333 33333333 33333333 @ 0>14 -11.(134mov5402 8D51is26808o53 6808o745 6808oo64 6808o126 4 168.5 ok ok ok ********************************************************** * * * NWPW.BANDeC occ=1.0>0 * * * * [( n lmbfgs iger/Stiefel manifold implem21 1.0>0)] * * * * [ NorthWest Chemistry implem21 1.0>0 ] * * * * vers0>0 #1.7268801/31/03 4 * * * * Aepseudopot21 plane-5 pe band structure proggsm * * with8is, egy-803860sampling for optimizing cryso 0s, * * slabs, and polymers.ee13veloplmbby Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols 33forceeeee * * * ********************************************************** N ENDJOB 40241317777777 58 4102.0 27131 4cc=1.0>0 ffffffffffffffff input da33 ffffffffffffffffffffffff Bs, iou-8Z3860Vec.ors do no match! elepseudopot21 is no orrectly formatted: C.cpp elepseudopot21 is no orrectly formatted---bad bs, iou-80386: C.cpp eleG.25924.I formatted_filename: ./perm5/C.cpp Error reading psi - bad unitcell 1 Ignored if the fo ewing c=1.0t1fp is set 1 set nwpw:psi_no=1.tice .true. Error reading psi - bad unitcell 1 Ignored if the fo ewing c=1.0t1fp is set 1 set nwpw:psi_no=1.tice .true. Error reading psi - bad unitcell 1 Ignored if the fo ewing c=1.0t1fp is set 1 set nwpw:psi_no=1.tice .true. input psi filename:./perm5/diamondfcc.movecs0Warning - Orthogon 0iz1.0>0 performed,4. 43,0386: 1 45 - error(before)=3 k 3618410605 5 13434ooo2141) - error(af1fp) 0 682 44543114 5 13434ooo2141) Warning - Orthogon 0iz1.0>0 performed,4. 43,0386: 1 14 - error(before)=3 k 4886860605 5 13434ooo2141) - error(af1fp) 0 683.25244114 5 13434ooo2141) Warning - Orthogon 0iz1.0>0 performed,4. 43,0386: 1 18 - error(before)=3 k 4886870605 5 13434ooo2141) - error(af1fp) 0 6808oooo214555 13434ooo2141) Warning - Orthogon 0iz1.0>0 performed,4. 43,0386: 1 19 - error(before)=3 k 4835279605 5 13434ooo2141) - error(af1fp) 0 688881781-15 5 13434ooo2141) Warning - Orthogon 0iz1.0>0 performed,4. 43,0386: 1 21 - error(before)=3 k 3618375215 5 13434ooo2141) - error(af1fp) 0 683996800114 5 13434ooo2141) Warning - Orthogon 0iz1.0>0 performed,4. 43,0386: 1 25 - error(before)=3 k 3618679605 5 13434ooo2141) - error(af1fp) 0 682 44543114 5 13434ooo2141) Warning - Orthogon 0iz1.0>0 performed,4. 43,0386: 1 33 - error(before)=3 k 4862335005 5 13434ooo2141) - error(af1fp) 0 6808oooo214555 13434ooo2141) Warning - Orthogon 0iz1.0>0 performed,4. 43,0386: 1 35 - error(before)=3 k 4835335005 5 13434ooo2141) - error(af1fp) 0 681776363114 5 13434ooo2141) Warning - Orthogon 0iz1.0>0 performed,4. 43,0386: 1 37 - error(before)=3 k 4862175215 5 13434ooo2141) - error(af1fp) 0 688881781-15 5 13434ooo2141) Warning - Orthogon 0iz1.0>0 performed,4. 43,0386: 1 40 - error(before)=3 k 4886889605 5 13434ooo2141) - error(af1fp) 0 682 44543114 5 13434ooo2141) Warning - Orthogon 0iz1.0>0 performed,4. 43,0386: 1 47 - error(before)=3 k 4835275215 5 13434ooo2141) - error(af1fp) 0 682 44543114 5 13434ooo2141) Warning - Orthogon 0iz1.0>0 performed,4. 43,0386: 1 48 - error(before)=3 k 4886875215 5 13434ooo2141) - error(af1fp) 0 6808oooo214555 13434ooo2141) Warning - Orthogon 0iz1.0>0 performed,4. 43,0386: 1 54 - error(before)=3 k 4886875215 5 13434ooo2141) - error(af1fp) 0 688881781-15 5 13434ooo2141) Warning - Orthogon 0iz1.0>0 performed,4. 43,0386: 1 57 - error(before)=3 k 4861743145 5 13434ooo2141) - error(af1fp) 0 688881781-15 5 13434ooo2141) Warning - Orthogon 0iz1.0>0 performed,4. 43,0386: 1 60 - error(before)=3 k 4886875215 5 13434ooo2141) - error(af1fp) 0 684884985214 5 13434ooo2141) eleFixed 0>0 posi23e : 1 4 2le01 numbfp of processors used:6666666666666664 processor grid66666666666: 1 x 1 x 4 p=1.llel mapping :666666666hilbfptic op23e : bou-dary condi23e periodic (vers0>03) electr>0 . 4366666666= restricted exchange- orre=1.0>0 = PBE96 (White and Bird) c=1.0t1fpiz1.0>0ic elem21 s involved 0n the clus1fp: 1: C ore charg6: 4..0>lmax=2 comm21 :6P=1.0t1fpiz.I (J.Phys.Chem., vol 100, c=ge 6969) Hamma0 psp pseudpot21 type 5141i highest angular comp386nt 51412 losy5cpot21 used 51412 numbfp of non-losy5cprojec23e : 4 cutoffr 0 688252736885527368855ic 3forcecharg6: 0 6808oic atomic comp3si23e : C 514201 numbfp of electr>0 : . 436up 6 44..527. 436down 6 44..52(fourifp space)1 numbfp of 00010>0 : . 436up 6 46 4427. 436down 6 46 442(fourifp space)1 supercell: =1.tice:6666a1i0 544..952730 361 0 6808o > a2i0 541346.0244.722 0 6808o > a3i0 54024132730 361 0 38856 > reciprocal: b1i0 5402536 541346.02cc21.0 > b2i0 3t op: 50243102cc21.0 > b3i0 541346.024111252730 93o > =1.tice:6666a=0244.722 0 b=0244.722 0 c=0244.722 alpha=0>56.995 beta=0>56.995 gamma=0>56.996 volume :666666674.5 ewaldcsummat0>0: cut gsdius 6 43..527and 8 madelung=30 79174723 bs, egy-80386: numbfp of 03860638oc : 63 b22941168411114 kscc21( >01402411125273681252>, ki0 5413p: 5 538oco c21.0>, b22941168411114 kscc21( >-1.02411125273681252>, ki0 541346.0241138ococc21.0>, b22941168411114 kscc21( >01.02411125273681252>, ki0 5t op: 5 538oco c21.0>, b22941168411114 kscc21( >-1.02411125273681252>, ki0 5t o615 5 538oco c21.0>, b22941168411114 kscc21( >01402411125273681252>, ki0 5402422 0 6838ococc21.2>, b22941168411114 kscc21( >-1.21( >, killo-i0 2>, ki0 5413p: 5 538ococc21.0>, b22941168411114 kscc21( >-1.02411, killo-i0 2>, ki0 5413 : 5 538ococc21.0>, b22941168411114 kscc21( >01.02411, killo-i0 2>, ki0 5t op: 5 538oco c21.0>, b22941168411114 kscc21( >-1.02411, killo-i0 2>, ki0 5-13p: 5 538ococc21.2>, b22941168411114 kscc21- >-1.21( >, killo-i0 2>, ki0 5t op: 5 538ococc2761>, b22941168411114 kscc21( >-1.21( >0 killo-i0 2>, ki0 5413615 5 50 killo-i.0>, b22941168411114 kscc21( >-1.0241112527368is,2>, ki0 5413p: 5 546.024113.0>, b22941168411114 kscc2141346.02411125273681252>, ki0 541346.0241146.024111.2>, b22941168411114 kscc21- >-1.0241112527368is,2>, ki0 5-13p: 5 546.02411761>, b22941168411114 kscc21( >-1.21( >0 kil-o-i0 2>, ki0 5413615 5 50 kil-c21.0>, b22941168411114 kscc21( >-1.21-11, killo-i0 2>, ki0 5413p: 5 538ococc21.0>, b22941168411114 kscc21( >-1.02-11, killo-i0 2>, ki0 5413p: 1 538ococc21.2>, b22941168411114 kscc21( >01.02-11, killo-i0 2>, ki0 5413p: 5 538ococc21.1>, b22941168411114 kscc21( >- 40241128oco-68is,2>, ki0 5413 : 5 538oco-c21.0>, b22941168411114 kscc21( >-1.2141128oco-68is,2>, ki0 5413p: 5 538ococc21.8>, b22941168411114 kscc21( >-1.21-11125273681252>, ki0 5413422 0-6838ococc21.2>, b22941168411114 kscc21( >46.02( >01421( >, k2>, ki0 5413615 -6838ococc21.1>, b22941168411114 kscc21( >01.0241112527-68is,2>, ki0 5-13p: 5 538ococc21.0>, b22941168411114 kscc21( >- 40241112527-68is,2>, ki0 541346.0241138ococc21.8>, b22941168411114 kscc21( >-1.2141112527-68is,2>, ki0 5413p: 5 538ococc21.0>, b22941168411114 kscc21( >-1.21( >4340241128o2>, ki0 5413p: 5 538ococc21.0>, b22941168411114 kscc21( >- 4024111252741128o2>, ki0 541346.0241138ococc208o , b22941168411114 kscc21( >01.024111252741128o2>, ki0 5t op: 5 538oco c21.0>, b22941168411114 kscc21( >-1.024111252736828o2>, ki0 5t o615 5 538oco c21.0>, b22941168411114 kscc21( >014024111252736828o2>, ki0 5t o422 0 6838ococc21.0>, b22941168411114 kscc21( >434024112340241128o2>, ki0 5413p: 5 538ococc208o , b22941168411114 kscc21( >-1.024112340241128o2>, ki0 5413 : 5 538ococc21.0>, b22941168411114 kscc21( >01.02411, killo-28o2>, ki0 5t o : 5 538ococc2t to b22941168411114 kscc21( >-1.02411, killo-28o2>, ki0 5t op: 5 538ococc21.0>, b22941168411114 kscc21( >- 402( >-1.02-1128o2>, ki0 5413p: 5 538ococc21.0>, b22941168411114 kscc21( >434024110340241128o2>, ki0 5413615 5 50 killo-1.0>, b22941168411114 kscc21( >- 4024110340241128o2>, ki0 5413 4 5 538ococc21.0>, b22941168411114 kscc21( >01.024110340241128o2>, ki0 541301.02411034024111.0>, b22941168411114 kscc21( >-1.0241101.02-1128o2>, ki0 5413p: 5 538ococc21.0>, b22941168411114 kscc21( >4340241103402-1128o2>, ki0 5413615 5 50 kil-c21.0>, b22941168411114 kscc21( >43402( >2340241128o2>, ki0 5413p: 5 538ococc21.0>, b22941168411114 kscc21( >-1.02( >2340241128o2>, ki0 5413p: 5 538ococc21.0>, b22941168411114 kscc21( >01.02411, kil-o-28o2>, ki0 5t o : 5 538ococc21.0>, b22941168411114 kscc21( >, killo--1.02-1128o2>, ki0 5413 : 5 538oco-c21.0>, b22941168411114 kscc21( >43402lo--1.02-1128o2>, ki0 5413p: 5 538ococc21.0>, b22941168411114 kscc21( >43402( >1252741128o2>, ki0 5413422 0-6838ococc21.0>, b22941168411114 kscc21( >-1.0241112527-o-28o2>, ki0 5t o615 5 538ococc21.0>, b22941168411114 kscc21( >01.0241112527-6828o2>, ki0 5t op: 5 538oco-c21.0>, b22941168411114 kscc21( >-1.0241112527-o-28o2>, ki0 541346.0241138ococc21.0>, b22941168411114 kscc21( >4340241112527-o-28o2>, ki0 5413p: 5 538ococc21.1>, b22941168411114 kscc21( >-1.21( >434024110340>, ki0 5413p: 5 538ococc21.0>, b22941168411114 kscc21( >, killo-434024110340>, ki0 541346.0241138ococc21.0>, b22941168411114 kscc21( >01.024111252736808o2>, ki0 5t op: 5 538oco-c2t to b22941168411114 kscc21( >-1.024111252736808o2>, ki0 5t o615 5 538ococc21.0>, b22941168411114 kscc21( >- 402( >1252736808o2>, ki0 5413422 0-6838ococc208o , b22941168411114 kscc21( >434024111252736808o2>, ki0 5413p: 5 538ococc21.0>, b22941168411114 kscc21( >-1.02411, killo-08o2>, ki0 5413 : 5 538oco-c21.0>, b22941168411114 kscc21( >01.02411, killo-08o2>, ki0 5t o : 5 538ococc21.0>, b22941168411114 kscc21( >- 402-111252736808o2>, ki0 5413p: 5 538ococc208o , b22941168411114 kscc21( >43402-111252736808o2>, ki0 5413p: 5 538ococc21.0>, b22941168411114 kscc21( >434024110252736808o2>, ki0 5413615 5 50 kil-c21.0>, b22941168411114 kscc21( >-1.024110252736808o2>, ki0 5413p: 5 538ococc21.0>, b229411684111E-1 kscc21( >01.02411034024110340>, ki0 541346.0241146.0241146.> compu 1.0>0 0.ggid : densittaEeeecutoff= 71146.02ff116816x6816x68165 4 31875 5 pes 4 31875 per task) 5 pefnc 1ecutoff= 35146.02ff116816x6816x68165 4 3 745 5 pes 4 3 745 per task) 5 pefnc 2ecutoff= 35146.02ff116816x6816x68165 4 3 750 5 pes 4 3 750 per task) 5 pefnc 3ecutoff= 35146.02ff116816x6816x68165 4 3 749 5 pes 4 3 749 per task) 5 pefnc 4ecutoff= 35146.02ff116816x6816x68165 4 3 736 5 pes 4 3 736 per task) 5 pefnc 5ecutoff= 35146.02ff116816x6816x68165 4 3 729 5 pes 4 3 729 per task) 5 pefnc 6ecutoff= 35146.02ff116816x6816x68165 4 3 750 5 pes 4 3 750 per task) 5 pefnc 7ecutoff= 35146.02ff116816x6816x68165 4 3 734 5 pes 4 3 734 per task) 5 pefnc 8ecutoff= 35146.02ff116816x6816x68165 4 3 750 5 pes 4 3 750 per task) 5 pefnc 9ecutoff= 35146.02ff116816x6816x68165 4 3 737 5 pes 4 3 737 per task) 5 pefnc 10ecutoff= 35146.02ff116816x6816x68165 4 3 737 5 pes 4 3 737 per task) 5 pefnc 11ecutoff= 35146.02ff116816x6816x68165 4 3 749 5 pes 4 3 749 per task) 5 pefnc 12ecutoff= 35146.02ff116816x6816x68165 4 3 750 5 pes 4 3 750 per task) 5 pefnc 13ecutoff= 35146.02ff116816x6816x68165 4 3 745 5 pes 4 3 745 per task) 5 pefnc 14ecutoff= 35146.02ff116816x6816x68165 4 3 729 5 pes 4 3 729 per task) 5 pefnc 15ecutoff= 35146.02ff116816x6816x68165 4 3 736 5 pes 4 3 736 per task) 5 pefnc 16ecutoff= 35146.02ff116816x6816x68165 4 3 736 5 pes 4 3 736 per task) 5 pefnc 17ecutoff= 35146.02ff116816x6816x68165 4 3 737 5 pes 4 3 737 per task) 5 pefnc 18ecutoff= 35146.02ff116816x6816x68165 4 3 729 5 pes 4 3 729 per task) 5 pefnc 19ecutoff= 35146.02ff116816x6816x68165 4 3 729 5 pes 4 3 729 per task) 5 pefnc 20ecutoff= 35146.02ff116816x6816x68165 4 3 737 5 pes 4 3 737 per task) 5 pefnc 21ecutoff= 35146.02ff116816x6816x68165 4 3 729 5 pes 4 3 729 per task) 5 pefnc 22ecutoff= 35146.02ff116816x6816x68165 4 3 737 5 pes 4 3 737 per task) 5 pefnc 23ecutoff= 35146.02ff116816x6816x68165 4 3 736 5 pes 4 3 736 per task) 5 pefnc 24ecutoff= 35146.02ff116816x6816x68165 4 3 737 5 pes 4 3 737 per task) 5 pefnc 25ecutoff= 35146.02ff116816x6816x68165 4 3 729 5 pes 4 3 729 per task) 5 pefnc 26ecutoff= 35146.02ff116816x6816x68165 4 3 750 5 pes 4 3 750 per task) 5 pefnc 27ecutoff= 35146.02ff116816x6816x68165 4 3 734 5 pes 4 3 734 per task) 5 pefnc 28ecutoff= 35146.02ff116816x6816x68165 4 3 750 5 pes 4 3 750 per task) 5 pefnc 29ecutoff= 35146.02ff116816x6816x68165 4 3 737 5 pes 4 3 737 per task) 5 pefnc 30ecutoff= 35146.02ff116816x6816x68165 4 3 737 5 pes 4 3 737 per task) 5 pefnc 31ecutoff= 35146.02ff116816x6816x68165 4 3 734 5 pes 4 3 734 per task) 5 pefnc 32ecutoff= 35146.02ff116816x6816x68165 4 3 733 5 pes 4 3 733 per task) 5 pefnc 33ecutoff= 35146.02ff116816x6816x68165 4 3 725 5 pes 4 3 725 per task) 5 pefnc 34ecutoff= 35146.02ff116816x6816x68165 4 3 750 5 pes 4 3 750 per task) 5 pefnc 35ecutoff= 35146.02ff116816x6816x68165 4 3 729 5 pes 4 3 729 per task) 5 pefnc 36ecutoff= 35146.02ff116816x6816x68165 4 3 750 5 pes 4 3 750 per task) 5 pefnc 37ecutoff= 35146.02ff116816x6816x68165 4 3 725 5 pes 4 3 725 per task) 5 pefnc 38ecutoff= 35146.02ff116816x6816x68165 4 3 733 5 pes 4 3 733 per task) 5 pefnc 39ecutoff= 35146.02ff116816x6816x68165 4 3 734 5 pes 4 3 734 per task) 5 pefnc 40ecutoff= 35146.02ff116816x6816x68165 4 3 729 5 pes 4 3 729 per task) 5 pefnc 41ecutoff= 35146.02ff116816x6816x68165 4 3 737 5 pes 4 3 737 per task) 5 pefnc 42ecutoff= 35146.02ff116816x6816x68165 4 3 750 5 pes 4 3 750 per task) 5 pefnc 43ecutoff= 35146.02ff116816x6816x68165 4 3 734 5 pes 4 3 734 per task) 5 pefnc 44ecutoff= 35146.02ff116816x6816x68165 4 3 750 5 pes 4 3 750 per task) 5 pefnc 45ecutoff= 35146.02ff116816x6816x68165 4 3 737 5 pes 4 3 737 per task) 5 pefnc 46ecutoff= 35146.02ff116816x6816x68165 4 3 737 5 pes 4 3 737 per task) 5 pefnc 47ecutoff= 35146.02ff116816x6816x68165 4 3 729 5 pes 4 3 729 per task) 5 pefnc 48ecutoff= 35146.02ff116816x6816x68165 4 3 729 5 pes 4 3 729 per task) 5 pefnc 49ecutoff= 35146.02ff116816x6816x68165 4 3 737 5 pes 4 3 737 per task) 5 pefnc 50ecutoff= 35146.02ff116816x6816x68165 4 3 736 5 pes 4 3 736 per task) 5 pefnc 51ecutoff= 35146.02ff116816x6816x68165 4 3 749 5 pes 4 3 749 per task) 5 pefnc 52ecutoff= 35146.02ff116816x6816x68165 4 3 750 5 pes 4 3 750 per task) 5 pefnc 53ecutoff= 35146.02ff116816x6816x68165 4 3 745 5 pes 4 3 745 per task) 5 pefnc 54ecutoff= 35146.02ff116816x6816x68165 4 3 729 5 pes 4 3 729 per task) 5 pefnc 55ecutoff= 35146.02ff116816x6816x68165 4 3 736 5 pes 4 3 736 per task) 5 pefnc 56ecutoff= 35146.02ff116816x6816x68165 4 3 750 5 pes 4 3 750 per task) 5 pefnc 57ecutoff= 35146.02ff116816x6816x68165 4 3 725 5 pes 4 3 725 per task) 5 pefnc 58ecutoff= 35146.02ff116816x6816x68165 4 3 733 5 pes 4 3 733 per task) 5 pefnc 59ecutoff= 35146.02ff116816x6816x68165 4 3 734 5 pes 4 3 734 per task) 5 pefnc 60ecutoff= 35146.02ff116816x6816x68165 4 3 729 5 pes 4 3 729 per task) 5 pefnc 61ecutoff= 35146.02ff116816x6816x68165 4 3 745 5 pes 4 3 745 per task) 5 pefnc 62ecutoff= 35146.02ff116816x6816x68165 4 3 733 5 pes 4 3 733 per task) 5 pefnc 63ecutoff= 35146.02ff116816x6816x68165 4 3 725 5 pes 4 3 725 per task) technisy5cp=1.0t1fp : tcc5.80cc= 5.8268902ficticious mass 6434ooo.5 tolerance=.1000606 (.25956) 0.1000606 (densitt) maximum itera23e = 146.0( 14 in259 146 out59 ) 0113e.259568 occ=1.0>0 summar n lmbfgs igern lmbfgs itera23e ffffffff N ENDITERATION 40241317 58 4102.0 27131 5cc=1.0>0 iter 33forceeeeeeeDeltaEeeee ee13333Eeeee ee13333Rho 333333333333333333333333333333333333333333333333333333 72688-is21(13654932142 02( >12956060 5 0.168510605 22688-is21(13654952142 02( >27831l60 5 0.683005-15 *** tolerance ok. itera23e terc1o24ed. N ENDITERATION END31777 58 4102.0 27131 6cc=1.0>0 summarummar csummary of results fffffffffffffffff 1 numbfp of electr>0 : . 436up 6 44..546.02down 6 44..546.0(rey5cspace)1 3forcee re.2595681886895is21(13654952142 5 4 k 57020) 2/0>0) 3force00010>00 y5141is 3673936183 015 4 68341850145/electr>0) 3forcee re.2595681886894134555294278214553 4( >-38834145/electr>0) exc- orrre.2595681886895is35870325190601 5 4 k 896764145/electr>0) 3forcee re.2595681886895is22906364280002 5 4 k 645320002/0>0) K.S. kinetice.2595686894138245117194814015 4 6820610) 2/electr>0) K.S. V_lre.2595681886895is25493226370002 5 4 k 38730) 2/electr>0) K.S. V_nle.2595681886895is203310617906003-8.0( >258285000/electr>0) K.S. V_Hfore.25956815141is 911058856814015 4 68477764145/electr>0) K.S. V_xce.2595681886895is46768776 58141 5 4 k 11692) 2/electr>0) K.S. V_soe.2595681886894130000000000214553 4( >000002145/electr>0) Vi Coeffici21 86895is22270141968140668is, egy-803860638occ21.0> 4.223-b22941168is, egy, 50393270cc21( >014024111252736848o occ=1.0>0 illo.25 illoui0 5413p: 5 538oco 021.0>,0.00010>0 ill k429305is k 6151058214553 11s0241>00 17494365is k 6150940214553 11s0220>061>0013429105is k 8025720521253 42***20. 0054534668is, egy-803860638occ21.0> 4E823-b22941168is, egy, 1460749 402413434024111252736848o occ=1.0>0 illo.25 illoui0 541346.0241138ococc21.0>,0.00010>00 k 95845is k 87546814565 40221382.30>0054534645is k 69451900000 -02029631>0 ill50646225is k 1782086l14565 0 344519.7 >0018537605is k 1453724214553 40295682.30>0054534668is, egy-803860638occ21.0> 2EE6E-b22941168is, egy, 1344556 402413434024111252736848o occ=1.0>0 illo.25 illoui0 5t op: 5 538oco c21.0>,0.00010>0 illou9 9325is k 2296839600 -022 6531>0 ill50646225is k 2231639600 -022 6520>061>0013429105is k 1565173l14565 0 325519.7 >0018537605is k 7938o3206003-8.00 9620 0380-b22941168is, egy-803860638occ21.0> 1.36500(01 10510eV) occ, 5497354 cc21( >-1.024111252736848o occ=1.0>0 illo.25 illoui0 5t o615 5 538oco c21.0>,0.00010>0 illou9 9325is k 90545639600 -022 9020. 0615 50694911is, 684590521253 4121.2011E+0,b32030225is k 525880521253 4134590 0380-b22941168is, egy-803860638occ21.0> 1.51>-b22941168is, egyl7 1344551 497( >0140241112527368125 occ=1.0>0 illo.25 illoui0 5t o422 0 6838ococc21.2>,0.00010>0615 k 94335is k 619776900000 -029 79082.30>0054534605is k 2672907l14565 22 4720>0615 50694911is, 107152521253 41239082.30>0054534605is-c21.19698521253 0184731 0380-b22941168is, egy-80385027to 402413 4E823-b22941168is, egy, 1460745 402413434024111252736848o occ=1.0>0 illo.25 illoui0 5413p: 5 538ococc21.0>,0.00010>00 k 95845is k 87568814565 40221382.30>0054534645is k 69450600000 -02029631>0 ill50646225is k 1782080l14565 0 344519.7 >0018537605is k 1453727214553 40295682.30>0054534668is, egy-803860638occ21.0> =E36 wet to egy-0223e5501 40241346.024111252736848o occ=1.0>0 illo.25 illoui0 5413 : 5 538ococc21.0>,0.00010>0 illou9 9325is k 90450214553 11s6731 0380-b22941105is k 2 y617l14565 22 61382.30>0054534645is k 2p: 51906003-8.0626938 0380-b22941151is k 185107900000 -0451492011E+-5014569768is, egy-803860638occ21.0> 8.75>-b22941168is, egy-2.25323e6 40241346.0241112527368125 occ=1.0>0 illo.25 illoui0 5t op: 5 538oco c21.0>,0.00010>00 k 95845is k 86883814565 4022120. 00 17494365is k 1782634l14565 0 34520. -1.02411, killo-i0 occ=1.0>0 illo.25 illoui0 5t op: 5 538ococc21.2>,0.00010>0 illou9 9325is k 64993839600 -022 4120. 00 p: 14565135is k 3348424521253 t o4221 0380-b22941168is, egy-80385027to 40241311.36500(01 10510eV) occ, 1460745- 402- >-1.21( >, killo-i0 occ=1.0>0 illo.25 illoui0 5t op: 5 538ococc2761>,0.00010>0 illou9 9325is k 64998239600 -022 4120. 0 illo.25 illoui0 5413615 5 50 killo-i.0>,0.00010>0 illou9 9325is k 2299739600 -022 6531>0 ill50646225is k 2231439600 -022 6520>061>0013429105is k 1565154l14565 0 325519.7 >0018537605is k 79383k145103-8.00 9620 0380-b22941168is, egy-803860638occ21.0>18.75>-b22941168is, egy-2.25323e5 40241346.024111252736848o occ=1.0>0 illo.25 illoui0 5413p: 5 546.024113.0>,0.00010>00 k 95845is k 86887814565 4022120. 00 17494365is k 1782650l14565 0 34520. 0 illo.25 illoui0 541343402411125273681.2>,0.00010>0 illou9 9325is k 6150492214553 11s0231>00 p: 14565135is k 6150349214565 11s0231>00 p: 14565135is k 8029930521253 42***31>0 ill50646225is k 1337462214553 4026390 0380-b22941168is, egy-803860638occ21.0>11.36500(01 10510eV) occ, 5497354 cc21( >-1.024111252736848o occ=1.0>0 illo.25 illoui0 5-13p: 5 546.02411761>,0.00010>0615 k 94335is k 619723900000 -029 78519.7 >0018537605is k 2672521l14565 22 4731>00 p: 14565135is k 5107051521253 41239082.30>0054534605is-c21.1-1.5521253 0184731 0380-b22941168is, egy-80385027to 40241311.51>-b22941168is, egyl7 1344551 4974134340241112527-6848o occ=1.0>0 illo.25 illoui0 5413615 5 50 kilcc21.0>,0.00010>0 illou9 9325is k 90485839600 -022 9050. 00 17494365is k 5681446521253 4121.20. 0054534668is, egy-803860638occ21.0>14E823-b22941168is, egy, 1460745 40241343402-111252736848o occ=1.0>0 illo.25 illoui0 5413p: 5 538ococc21.0>,0.00010>0 illou9 9325is k 90548439600 -022 9020. 0615 50694911is, 684531521253 4121.2011E+0,b32030225is k 525659521253 4134590 0380-b22941168is, egy-803860638occ21.0>1=E36 wet to egy-0223e5501 40241346.02-111252736848o occ=1.0>0 illo.25 illoui0 5413p: 1 538ococc21.2>,0.00010>0 illou9 9325is k 64992939600 -022 4120. 0615 50694911is k 3348421521253 t o4221 0380-b22941168is, egy-80385027to 40241318.75>-b22941168is, egy-2.25323e6 40241346.02-111252736848o occ=1.0>0 illo.25 illoui0 5413p: 5 538ococc21.1>,0.00010>0615 k 94335is k 619722900000 -029 78519.7 >0018537605is k 2672533l14565 22 4731>00 p: 14565135is k 5107131521253 41239082.30>0054534605is-c21.1-185521253 0184731 0380-b22941168is, egy-80385027to 40241316.6591112527368is, egy, 223e5501 46041346.0241112527-6848o occ=1.0>0 illo.25 illoui0 5413 : 5 538oco-c21.0>,0.00010>0615 k 94335is k 619732900000 -029 78519.7 >0018537605is k 2672521l14565 22 4731>00 p: 14565135is k 5108481521253 41239082.30>0054534605is-c21.14029521253 0184731 0380-b22941168is, egy-80385027to 40241321.36500(01 10510eV) occ, 1460745- 4024134340241112527-6848o occ=1.0>0 illo.25 illoui0 5413p: 5 538ococc21.8>,0.00010>0 illou9 9325is k 64994839600 -022 4120. 0615 50694911is k 3391917221253 t o4231 0380-b22941168is, egy-80385027to 40241322EE6E-b22941168is, egy, 1344551 40241343402( >01402411125 occ=1.0>0 illo.25 illoui0 5413422 0-6838ococc21.2>,0.00010>0615 k 94335is k 619778439600 -029 79082.30>0054534605is k 2672890l14565 22 4720>0615 50694911is, 107129521253 41239082.30>0054534605is-c21.19725521253 0184731 0380-b22941168is, egy-80385027to 40241328.75>-b22941168is, egy-2.25323e5 40241346.02( >01402411125 occ=1.0>0 illo.25 illoui0 5413615 -6838ococc21.1>,0.00010>0 illou9 9325is k 64999139600 -022 4120. 0 illo.25 illoui0 5t op: 5 538oco-c21.0>,0.00010>0 illou9 9325is k 90485839600 -022 9050. 00 17494365is k 5681663521253 4121.20. 0054534668is, egy-803860638occ21.0>21.36500(01 10510eV) occ, 5497354 cc21( >, killo-i0 27-6848o occ=1.0>0 illo.25 illoui0 541346.0241138ococc21.8>,0.00010>0 illou9 9325is k 64995339600 -022 4120. 0615 50694911is k 3391847221253 t o4231 0380-b22941168is, egy-80385027to 40241321.51>-b22941168is, egyl7 1344551 49741343402411i0 27-6848o occ=1.0>0 illo.25 illoui0 5413p: 5 538ococc21.0>,0.00010>0615 k 94335is k 619760939600 -029 79082.30>0054534605is k 267305339600 -022 4741>00 17494365is k 5107358521253 41239082.30>0054534605is-c21.19493221253 0184731 0380-b22941168is, egy-80385027to 40241324E823-b22941168is, egy, 1460745 4024134340241143402411125 occ=1.0>0 illo.25 illoui0 5413p: 5 538ococc21.0>,0.00010>00 k 95845is k 8737900000 -029 21382.30>0054534645is k 69459139600 -02029631>0 ill50646225is k 1782136l14565 0 344519.7 >0018537605is k 1453699214553 40295682.30>0054534668is, egy-803860638occ21.0>2=E36 wet to egy-0223e5501 40241346.0241143402411125 occ=1.0>0 illo.25 illoui0 541346.0241138oco 1146.> 00010>0 illou9 9325is k 90598214553 11s6731 0380-b22941105is k 2 y449l14565 02 61382.30>0054534645is k 2p: 49839600 -02626938 0380-b22941151is k 185109900000 -0451492011E+-5014569768is, egy-803860638occ21.0>28.75>-b22941168is, egy-2.25323e6 40241346.0241143402411125 occ=1.0>0 illo.25 illoui0 5t op: 5 538oco c21.0>,0.00010>00 k 95845is k 86y64814565 4022120. 00 17494365is k 1782620l14565 0 34520. -1.0241143402411125 occ=1.0>0 illo.25 illoui0 5t o615 5 538oco c21.0>,0.00010>0 illou9 9325is k 64990339600 -022 4120. 0615 50694911is k 3349349521253 t o4221 0380-b22941168is, egy-80385027to 40241331.36500(01 10510eV) occ, 1460745- 402- >-1.21( >43402411125 occ=1.0>0 illo.25 illoui0 5t o422 0 6838ococc21.0>,0.00010>0 illou9 9325is k 65003239600 -022 4120. 0 illo.25 illoui0 5413p: 5 538ococc208o , 00010>0 illou9 9325is k 90582214553 11s6731 0380-b22941105is k 2 y467l14565 22 61382.30>0054534645is k 2p: 500214553 4626938 0380-b22941151is k 185109300000 -0451492011E+-5014569768is, egy-803860638occ21.0>38.75>-b22941168is, egy-2.25323e5 40241346.0241123402411125 occ=1.0>0 illo.25 illoui0 5413 : 5 538ococc21.0>, 00010>0 illou9 9325is k 5 860939600 -012 61082.30>0054534605is k 5 850239600 -012 61082.30>0054534605is k 322865900000 -02027820. 254721900000 -0-6.872011E+-5014569768is, egy-803860638occ21.0>32EE6E-b22941168is, egy, 1344556 4024134340241123402411125 occ=1.0>0 illo.25 illoui0 5t op: 5 538oco c21.0>,0.00010>0 illou9 9325is k 3912367l14565 1k 6420. -1.0241123402411125 occ=1.0>0 illo.25 illoui0 5t op: 5 538ococc21.0>,0.00010>00 k 95845is k 8733900000 -029 212011E+0,b32030225is k 29448039600 -02029631>0 ill50646225is k 1782189l14565 0 345082.30>0054534605is-c21453470214553 4029531 0380-b22941168is, egy-80385027to 40241331.51>-b22941168is, egyl7 1344551 49741343402( >-1.02-11125 occ=1.0>0 illo.25 illoui0 5413p: 5 538ococc21.0>,0.00010>0615 k 94335is k 619754100000 -029 78519.7 >0018537605is k 267246839600 -022 4731>00 p: 14565135is k 5108155521253 41239082.30>0054534605is-c21.153k145103-8.0184720 0380-b22941168is, egy-803860638occ21.0>34E823-b22941168is, egy, 1460745 4024134340241103402411125 occ=1.0>0 illo.25 illoui0 5413615 5 50 killo-1.0>,0.00010>00 k 95845is k 86y3900000 -029 2120. 00 17494365is k 1782637l14565 0 34520. 0 illo.25 illoui0 5413 4 5 538ococc21.0>,0.00010>0 illou9 9325is k 3912351l14565 1k 6420. -b22941168is, egy-2.25323e6 40241346.0241103402411125 occ=1.0>0 illo.25 illoui0 541346.02411034024111.0>,0.00010>00 k 95845is k 5 8178214553 12 64519.7 >0018537605is k 5 8162214553 12 64519.7 >0018537605is k 322936900000 -02027838 0380-b22941151is k 2547214214553 -6.872011E+-5014569768is, egy-803860638occ21.0>36.6591112527368is, egy, 223e5501 46041346.0241101.02-11125 occ=1.0>0 illo.25 illoui0 5413p: 5 538ococc21.0>,0.00010>0 illou9 9325is k 90410214553 11s6731 0380-b22941105is k 2 y745l14565 22 61519.7 >0018537605is k 2p: 39739600 -02626938 0380-b22941151is k 185088900000 -0451492011E+-5014569768is, egy-803860638occ21.0>41.36500(01 10510eV) occ, 1460745- 4024134340241101.02-11125 occ=1.0>0 illo.25 illoui0 5413615 5 50 kil-c21.0>,0.00010>0615 k 94335is k 619729900000 -029 78519.7 >0018537605is k 267261439600 -022 4720>0615 50694911is, 106930521253 41239082.30>0054534605is-c21.13107521253 0184731 0380-b22941168is, egy-80385027to 40241342EE6E-b22941168is, egy, 1344551 40241343402( >23402411125 occ=1.0>0 illo.25 illoui0 5413p: 5 538ococc21.0>,0.00010>0 illou9 9325is k 64989839600 -022 4120. 0615 50694911is k 3389420521253 t o4221 0380-b22941168is, egy-80385027to 40241348.75>-b22941168is, egy-2.25323e5 40241346.02( >23402411125 occ=1.0>0 illo.25 illoui0 5413p: - 538ococc21.0>,0.00010>00 k 95845is k 87363814565 40221382.30>0054534645is k 694470214553 2029631>0 ill50646225is k 1782181l14565 0 345082.30>0054534605is-c21453481l14565 4029531 0380-b22941168is, egy-80385027to 40241342EE6E-b22941168is, egy, 1344556 4024134340241123402-11125 occ=1.0>0 illo.25 illoui0 5t op: 5 538ococc21.0>,0.00010>0 illou9 9325is k 90399214553 11s6731 0380-b22941105is k 2 y749l14565 22 61519.7 >0018537605is k 2p: 40600000 -02626938 0380-b22941151is k 185089400000 -0451492011E+-5014569768is, egy-803860638occ21.0>41.36500(01 10510eV) occ, 5497354 cc21( >, killo--1.02-11125 occ=1.0>0 illo.25 illoui0 5413 : 5 538oco-c21.0>,0.00010>00 k 95845is k 87114814565 402212011E+0,b32030225is k 29456900000 -02029631>0 ill50646225is k 1782251l14565 0 345082.30>0054534605is-c21453383214553 4029531 0380-b22941168is, egy-80385027to 40241341.51>-b22941168is, egyl7 1344551 49741343402411-1.02-11125 occ=1.0>0 illo.25 illoui0 5413p: 5 538ococc21.0>,0.00010>0 illou9 9325is k 64998339600 -022 4120. 0615 50694911is k 3387634l21253 t o4221 0380-b22941168is, egy-80385027to 40241344E823-b22941168is, egy, 1460745 40241343402-1143402411125 occ=1.0>0 illo.25 illoui0 5413422 0-6838ococc21.0>,0.00010>0 illou9 9325is k 65003639600 -022 4120. -1.0241143402-11125 occ=1.0>0 illo.25 illoui0 5t o615 5 538ococc21.0>,0.00010>0615 k 94335is k 6197567814565 40279082.30>0054534605is k 2672462214553 22 4731>00 p: 14565135is k 5108116521253 41239082.30>0054534605is-c21.1550045103-8.0184720 0380-b22941168is, egy-803860638occ21.0>48.75>-b22941168is, egy-2.25323e6 40241346.0241143402-11125 occ=1.0>0 illo.25 illoui0 5t op: 5 538oco-c21.0>,0.00010>0615 k 94335is k 619729300000 -029 78519.7 >0018537605is k 267263839600 -022 4720>0615 50694911is, 106995521253 41239082.30>0054534605is-c21.13325521253 0184731 0380-b22941168is, egy-80385027to 40241346.6591112527368is, egy, 223e5501 46041346.0241143402-11125 occ=1.0>0 illo.25 illoui0 541346.0241138ococc21.0>,0.00010>0 illou9 9325is k 64997939600 -022 4120. 0615 50694911is k 3387754521253 t o4221 0380-b22941168is, egy-80385027to 40241351.36500(01 10510eV) occ, 1460745- 4024134340241143402-11125 occ=1.0>0 illo.25 illoui0 5413p: 5 538ococc21.1>,0.00010>0 illou9 9325is k 905226514565 22 9020. 0615 50694911is, 685116521253 4121.2011E+0,b32030225is k 527692)21253 4134601 0380-b22941168is, egy-80385027to 40241354.223-b22941168is, egy, 50393270cc21( >0140241112527368025 occ=1.0>0 illo.25 illoui0 5413p: 5 538ococc2i.0>,0.00010>0 illou9 9325is k 2273439600 -022 6541>00 17494365is k 2232439600 -022 6520>061>0013429105is k 1565325214553 24 6082.30>0054534605is-c27952256521253 t0 9620 0380-b22941168is, egy-803860638occ21.0>54E823-b22941168is, egy, 1460749 4024134340241112527368025 occ=1.0>0 illo.25 illoui0 541346.0241138ococc21.0>,0.00010>00 k 95845is k 86908814565 4022120. 0 ill50646225is k 1782499214565 0 345082.30>0054534605is-c21453511214553 4029531 0380-b22941168is, egy-80385027to 40241352EE6E-b22941168is, egy, 1344556 4024134340241112527368025 occ=1.0>0 illo.25 illoui0 5t op: 5 538oco-c21.0>,0.00010>0 ill k429305is k 615061900000 -011s0231>00 p: 14565135is k 615045900000 -011s0231>00 p: 14565135is k 8029185521253 42***31>0 ill50646225is k 1337563214553 4026401 0380-b22941168is, egy-80385027to 40241351.36500(01 10510eV) occ, 5497354 cc21( >-1.0241112527368025 occ=1.0>0 illo.25 illoui0 5t o615 5 538ococc21.0>,0.00010>0615 k 94335is k 619721300000 -029 78519.7 >0018537605is k 2672740l14565 22 4720>0615 50694911is, 107654521253 41239082.30>0054534605is-c21.13984521253 0184731 0380-b22941168is, egy-80385027to 40241351.51>-b22941168is, egyl7 1344551 49741343402( >12527368025 occ=1.0>0 illo.25 illoui0 5413422 0-6838ococc208o ,0.00010>0 illou9 9325is k 90484839600 -022 9050. 00 17494365is k 5683454521253 4121.2011E+0,b32030225is k 5p: 03521253 41346182.30>0054534668is, egy-803860638occ21.0>54E823-b22941168is, egy, 1460745 4024134340241112527368025 occ=1.0>0 illo.25 illoui0 5413p: 5 538ococc21.0>,0.00010>00 k 95845is k 86904814565 4022120. 0 ill50646225is k 1782495214565 0 345082.30>0054534605is-c21453503214553 4029531 0380-b22941168is, egy-80385027to 4024135=E36 wet to egy-0223e5501 40241346.0241112527368025 occ=1.0>0 illo.25 illoui0 5413 : 5 538oco-c21.0>,0.00010>0 illou9 9325is k 391250939600 -01k 642011E+0,b32030225is k 827563214553 1k 4131>0 ill50646225is k 382723839600 -01k 4131>0 ill50646225is k 2349804214553 -6.5031 0380-b22941168is, egy-80385027to 40241358.75>-b22941168is, egy-2.25323e6 40241346.0241112527368025 occ=1.0>0 illo.25 illoui0 5t o : 5 538ococc21.0>,0.00010>00 k 95845is k 5 833900000 -012 61082.30>0054534605is k 5 8154l14565 12 64519.7 >0018537605is k 322922200000 -0202782011E+0,b32030225is k 254723900000 -0-6.872011E+-5014569768is, egy-803860638occ21.0>56.6591112527368is, egy, 223e5501 46041346.02-1112527368025 occ=1.0>0 illo.25 illoui0 5413p: - 538ococc208o ,0.00010>0 illou9 9325is k 90311214553 11s6731 0380-b22941105is k 2 y78839600 -022 61519.7 >0018537605is k 2p: 47906003-8.0626938 0380-b22941151is k 185095900000 -0451492011E+-5014569768is, egy-803860638occ21.0>61.36500(01 10510eV) occ, 1460745- 40241343402-1112527368025 occ=1.0>0 illo.25 illoui0 5413p: 5 538ococc21.0>,0.00010>0615 k 94335is k 619720600000 -029 78519.7 >0018537605is k 267272839600 -022 4720>0615 50694911is, 107673521253 41239082.30>0054534605is-c21.13847221253 t184731 0380-b22941168is, egy-80385027to 40241362EE6E-b22941168is, egy, 1344551 4024134340241112527368025 occ=1.0>0 illo.25 illoui0 5413615 5 50 kil-c21.0>,0.00010>0 ill k429305is k 615060600000 -011s0231>00 p: 14565135is k 6150442214553 11s0231>00 p: 14565135is k 8029179021253 42***31>0 ill50646225is k 1337552214553 4026401 0380-b22941168is, egy-80385027to 40241368.75>-b22941168is, egy-2.25323e5 40241346.0241112527368025 occ=1.0>0 illo.25 illoui0 5413p: 5 50 kil-c21.0>,0.00010>00 k 95845is k 5 8329214565 12 61082.30>0054534605is k 5 8150l14565 12 64519.7 >0018537605is k 322923839600 -0202782011E+0,b32030225is k 254723300000 -0-6.872011E+-5014569768is, egy-803860638occ21.0>62EE6E-b22941168is,08egy-2.25323e6 40241346.0241112527368025 occ=1.0>0 illo.25 illoui0 541346.0241112527368025 ,0.00010>00 k 95845is k 5032181l14565 1026920>0615 50694911is, 03207700000 -01026920>0615 50694911is, 031970214553 1026920>0615 50694911is k 2941024214553 4806931 0380-b22941168TforceBANDe.259568186895is21(136549521420113== S 436Contac1o243e fff 1 = 68025555555555555214501 illoui 68025555555555555214501 1 1 Writing Crysorclographic Inform243e File:./perm5/diamondfcc555.opt.cif911i- cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm5/diamondfcc.movecs0113= Timing ff cputcc5.436seconds911prologue re15141is 68649l142EE6ma436loopre15141is 137690002EE6epilogue re15141is3 101.3960 3forcee ree15141is3175190002EE6cputcc5/80cc5141is43755722125555555(55555526 evalc=1.0>0s,55555511 linesearches) 01Tcc5.8p21 doing 3forcee ree111180ccEE6FFTs 5141is735606021255k 29255218.75dot products 5141is 87428396001is7208725218.75geodesic 5141is182828396001is7031865218.75ffm_dgemm 5141is555555214541is5555552145.75fmf_dgemm 5141is555555214541is5555552145.75m_diag>0 0ize 5141is555555214541is5555552145.751i- m_tredq 5141is555555214541is5555552145.751i- m_getdiags 5141is555555214541is5555552145.751i- m_tqliq 5141is555555214541is5555552145.751i- m_229srt 5141is555555214541is5555552145.75exchange orre=1.0>0 5141is890591021255k 3425355218.75losy5cpseudopot21 ials 5141is1180172213s k 5 9120605 non-losy5cpseudopot21 ials 5141is690126021255k 654335218.753forcee pot21 ials 5141is2280242-42 00.872=142-01.363forcee 8oceract0>0 5141is2823832-42 00.1086093213 1180ructure factors 5141is39062552185413 :02403213 11phase factors 5141is555555214541is5555552145.75masking and packing 5141is734989021255k 26885218.75queue fft 5141is567746814565k 183645212.75queue fft (se ) 5141is3 20321455413 26o320600.75queue fft (message passing)5141is212809214554138184945218.75HFX pot21 ial 5141is555555214541is5555552145.75qmmm LJ 5141is555555214541is5555552145.75qmmm residual Q 5141is555555214541is5555552145.7911is,N ENDJOB COMPLET3177777 58 4102.0 27131 7cc=1.0>0 Line search:7911is,80cc= 2294 grad=4802D606 hess=2020D605e.25956 6 4-11s(13655 mode=bracket 1 new,80cc= is55 predicted .25956 6 4-11s(13727 lo.25 illou33333333 S0cc0>1=E36 illou33333333 llo.25 illouuuuuuuuuuuuuuuuGeometry "geometry" -> "geometry"lo.25 illouuuuuuuuuuuuuuuu333333333333333333333333333333333 Output coord1o24es.436ang80roms (ssy5e by 412889725989 3f convert 3f a.u.) llo.No 33forceTag C3foge XuuuuuuuuuuuuuuYuuuuuuuuuuuuuuZ u3333u3333333333333333 3333333333 33333333333333 33333333333333 33333333333333lo.251 Cillouuuuuuuuuuuuuuuu6s5555uuuuu6802555555uuuuu6802555555uuuuu6802555555lo.252 Cillouuuuuuuuuuuuuuuu6s5555uuuuu6872238094uuuuu1 25119913uuuuu6851080122 llo.25 iLattice P=1.0t1fp llo.25 i333333333333333333 llo.25 ilattice vectors 436ang80roms (ssy5e by 412889725989 3f convert 3f a.u.) llo.....a1i0 540 966uuu1 25ococc2081 >, a2i0 5413461 540 50ococc2081 >, a3i0 5413p23uuu1 25ococ2.042 >, a= 40 50ocb= 40 50occ= 40 50o, alpha=0>56.957 beta=0>56.957 gamma=0>56.958, omega= 11s1 llo.....reciprosy5clattice vectors 436a.u. llo.....b1i0 541.535cocc21.8uuu68025 >, b2i0 541346.0241.330uuu68025 >, b3i0 5t o543 5t o543 541.629 >, , Atomic Massllo.25 i33333333333 llo.25 iCillouuuuuuuuuuuuu12 555555lo llo.25 illou**********************************************************lo.25 illou*illouuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuu*lo.25 illou*illouuuuuuuuuuuuuuuNWPWeBANDeC occ=1.0>0 uuuuuuuuuuuuuuu*lo.25 illou*illouuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuu*lo.25 illou*il[( n lmbfgs iger/Stiefel5manifold implem21 1.0>0)]uu*lo.25 illou*illouuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuu*lo.25 illou*illllllll[.NorthWest C3emistry implem21 1.0>0 ]uuuuuuuuu*lo.25 illou*illlllllluuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuu*lo.25 illou*illlllllllllllllvers0>0 #1s10uuu61/31/03uuuuuuuuuuuuuuuu*lo.25 illou*illllllllllllllluuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuu*lo.25 illou*ilAcpseudopot21 ial plane-5 pe band 80ructure programuuu*lo.25 illou*ilwith8is, egy-803860sampling for optimizing crysorcs,5*lo.25 illou*ilslabs,5and polymers.ee13veloplmbby Eric J. Bylaskauuuu*lo.25 illou*il, Edoardo Apra,5and Patrick Nichols 33forceeeeeuuuuuuu*lo.25 illou*illllllllllllllluuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuu*lo.25 illou**********************************************************lo.25 N ENDJOB 40241317777777 58 4102.0 27131 7cc=1.0>0 ffffffffffffffff 43put data ffffffffffffffffffffffff is, ioun Z3860Vectors do not match! llopseudopot21 ial is not orrectly form24ted: C.cppllllluuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuu llopseudopot21 ial is not orrectly form24ted333bambbs, ioun 0386: C.cppllllluuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuu lloG.25924ed form24ted_filename: ./perm5/C.cpp Error reading psi - bambunitcell 1i- Ignored if the fo ewing p=1.0t1fp is set 1i- set nwpw:psi_nolattice .0rue. Error reading psi - bambunitcell 1i- Ignored if the fo ewing p=1.0t1fp is set 1i- set nwpw:psi_nolattice .0rue. Error reading psi - bambunitcell 1i- Ignored if the fo ewing p=1.0t1fp is set 1i- set nwpw:psi_nolattice .0rue. 43put psi filename:./perm5/diamondfcc.movecs0lloFixed i>0 posi.0>0sc21.0255552 ll1 numbfp of prosessors used:uuuuuuuuuuuuuuu1.3prosessor griduuuuuuuuuuu:1.025x1.025x1.01.3p=1.llel5mapping :uuuuuuuuuhilbfpt op.0>0sc, boundary condi.0>0soui periodic (vers0>03) electr>0 . 4366666666= restricted exchange- orre=1.0>0 = PBE96 (White5and Bird) p=1.0t1fpiz1.0>0 elem21 s 43volved in the clu80crc, 1:iCillou ore c3foge:44.. ilmax=2 lou omm21 8 :uP=1.0t1fpized (J.Phys.C3em., vol 146, p=ge 6966) Hamma0 psp loupseudpot21 ial type 5141i louhighest angc=1ru omp386nt 51412 loulosy5cpot21 ial used 51412 lounumbfp of non-losy5cprojec.0>0sc21.4 lou utoffui 688252736885527368855 3forcec3foge:4uu68025 atomic omp3si.0>0c, C 5142 1 numbfp of electr>0 : . 436up 6 44..5 . 436down 6 44..5 (fourifp space)1 numbfp of 00010>0sc21. 436up 6 46 44 . 436down 6 46 44 (fourifp space)1 supercellc, lattice:uuuua1i0 544..93uuu2.365 5 50 1 >, a2i0 5413462 544.727 5 50 1 >, a3i0 541.366uuu2.365 538859 >, reciprosy5:.b1i0 541.535co5 50 kil-c2543 >, b2i0 5cc21.8uuu1.330uu-c2543 >, b3i0 541346.024111252731.629 >,, lattice:uuuua= 544.727 5cb= 4.727 5ccc= 4.727, alpha=0>56.957 beta=0>56.957 gamma=0>56.958, volume :uuuuuuu74.6 ewald summa.0>0cu ut radius 6 43..5 and 8, madelung= 2279174725 bs, egy-80386c, numbfp of 03860638ocsc21.062EE6E-E-b229411688is, kscc21( >01402411125273681252>, ki0 5413p: 5 538 5 53.0>,E6E-E-b229411688is, kscc21( >-1.024111252736848o2>, ki0 541346.0241138ococc21.0>,E6E-E-b229411688is, kscc21( >01.024111252736848o2>, ki0 5t op: 5 538oco c2434>,E6E-E-b229411688is, kscc21( >-1.024111252736848o2>, ki0 5t o614 5 538oco c21.0>,E6E-E-b229411688is, kscc21( >01402411125273681252>, ki0 5t o422 0 6838ococc2651>,E6E-E-b229411688is, kscc21( >-1.21( >, killo-i0 2>, ki0 541346.21( >,8ococc21.0>,E6E-E-b229411688is, kscc21( >-1.02411, killo-i0 2>, ki0 541315321( >,8ococc2434>,E6E-E-b229411688is, kscc21( >01.02411, killo-i0 2>, ki0 5t op: 5 538oco c21.0>,E6E-E-b229411688is, kscc21( >-1.02411, killo-i0 2>, ki0 5t op: 5 538ococc2651>,E6E-E-b229411688is, kscc21- >-1.21( >, killo-i0 2>, ki0 5- op: 5 538ococc2760>,E6E-E-b229411688is, kscc21( >-1.21( >0 killo-i0 2>, ki0 5413614 5 50 killo-i34>,E6E-E-b229411688is, kscc21( >-1.024111252736848o2>, ki0 5413p: 5 546.024113.0>,E6E-E-b229411688is, kscc2141346.024111252736848o2>, ki0 541346.0241146.02411651>,E6E-E-b229411688is, kscc21- >-1.024111252736848o2>, ki0 5-13p: 5 546.02411760>,E6E-E-b229411688is, kscc21( >-1.21( >0 kil-o-i0 2>, ki0 5413614 5 50 kil-c21.0>,E6E-E-b229411688is, kscc21( >-1.21-11, killo-i0 2>, ki0 5413p: 5 538ococc21.0>,E6E-E-b229411688is, kscc21( >-1.02-11, killo-i0 2>, ki0 5413p: 1 538ococc21.1>,E6E-E-b229411688is, kscc21( >01.02-11, killo-i0 2>, ki0 5413p: 5 538ococc21.0>,E6E-E-b229411688is, kscc21( >46.0241112527-6848o2>, ki0 5413p: 5 538oco-c21.0>,E6E-E-b229411688is, kscc21( >-1.2141112527-6848o2>, ki0 5413p: 5 538ococc21.0>,E6E-E-b229411688is, kscc21( >43402( >014024111252>, ki0 5413921 0-6838ococc21.1>,E6E-E-b229411688is, kscc21( >46.02( >014024111252>, ki0 5413614 -6838ococc21.0>,E6E-E-b229411688is, kscc21( >01.0241112527-6848o2>, ki0 5-13p: 5 538oco-c21.0>,E6E-E-b229411688is, kscc21( >46.0241112527-6848o2>, ki0 541346.0241138ococc21.0>,E6E-E-b229411688is, kscc21( >4340241112527-6848o2>, ki0 5413p: 5 538ococc21.0>,E6E-E-b229411688is, kscc21( >-1.21( >434024111252>, ki0 5413p: 5 538ococc21.0>,E6E-E-b229411688is, kscc21( >46.02411125274111252>, ki0 541346.0241138ococc2000>,E6E-E-b229411688is, kscc21( >01.02411125274111252>, ki0 5t op: 5 538oco c2108>,E6E-E-b229411688is, kscc21( >-1.02411125273681252>, ki0 5t o614 5 538oco c23.0>,E6E-E-b229411688is, kscc21( >01402411125273681252>, ki0 5t o921 0 1138ococc21.0>,E6E-E-b229411688is, kscc21( >43402411234024111252>, ki0 5413p: 5 538ococc2000>,E6E-E-b229411688is, kscc21( >-1.02411234024111252>, ki0 541315321( >,8ococc2108>,E6E-E-b229411688is, kscc21( >01.02411234024111252>, ki0 5t op: 5 538oco c23.0>,E6E-E-b229411688is, kscc21( >-1.02411234024111252>, ki0 5t op: 5 538ococc21.0>,E6E-E-b229411688is, kscc21( >43402-0>-1.02-11, ki>, ki0 5413p: 5 538oco-o-i34>,E6E-E-b229411688is, kscc21( >43402411034024111252>, ki0 5413614 5 50 killo-108>,E6E-E-b229411688is, kscc21( >46.02411034024111252>, ki0 5413p: 5 546.024113.0>,E6E-E-b229411688is, kscc21( >46.0241146.024111252>, ki0 541346.0241146.024111.0>,E6E-E-b229411688is, kscc21( >-1.0241101.02-11, ki>, ki0 5413p: 5 538ococc21.4>,E6E-E-b229411688is, kscc21( >4340241103402-11, ki>, ki0 5413614 5 50 kil-c21.0>,E6E-E-b229411688is, kscc21( >43402( >234024111252>, ki0 5413p: 5 538ococc23.0>,E6E-E-b229411688is, kscc21( >-1.02( >234024111252>, ki0 5413p: - 538ococc21.0>,E6E-E-b229411688is, kscc21( >01.0241123402-111252>, ki0 5t op: 5 538ococc21.4>,E6E-E-b229411688is, kscc21( >, killo--1.02-111252>, ki0 5413p: 5 538oco-c21.0>,E6E-E-b229411688is, kscc21( >43402lo--1.02-111252>, ki0 5413p: 5 538ococc21.0>,E6E-E-b229411688is, kscc21( >43402( >125274111252>, ki0 5413921 0-6838ococc21.0>,E6E-E-b229411688is, kscc21( >-1.0241143402-111252>, ki0 5t o614 5 538ococc21.4>,E6E-E-b229411688is, kscc21( >01.0241112527-681252>, ki0 5t op: 5 538oco-c21.0>,E6E-E-b229411688is, kscc21( >-1.0241143402-111252>, ki0 541346.0241138ococc21.0>,E6E-E-b229411688is, kscc21( >4340241143402-111252>, ki0 5413p: 5 538ococc21.0>,E6E-E-b229411688is, kscc21( >-1.21( >434024110340>, ki0 5413p: 5 538ococc2i.0>,E6E-E-b229411688is, kscc21( >-1.02411434024110340>, ki0 541346.0241138ococc21.0>,E6E-E-b229411688is, kscc21( >01.02411125273680252>, ki0 5t op: 5 538oco-c23.0>,E6E-E-b229411688is, kscc21( >-1.02411125273680252>, ki0 5t o614 5 538ococc21.0>,E6E-E-b229411688is, kscc21( >43402( >125273680252>, ki0 5413921 0-6838ococc2000>,E6E-E-b229411688is, kscc21( >43402411125273680252>, ki0 5413p: 5 538ococc21.0>,E6E-E-b229411688is, kscc21( >-1.02411, killo-0252>, ki0 541315321( >,8oco-c23.0>,E6E-E-b229411688is, kscc21( >01.02411234023680252>, ki0 5t o : 5 538ococc21.0>,E6E-E-b229411688is, kscc21( >-1.02-11125273680252>, ki0 5413p: - 538ococc208o ,E6E-E-b229411688is, kscc21( >43402( >125273680252>, ki0 5413p: 5 538ococc21.0>,E6E-E-b229411688is, kscc21( >43402411025273680252>, ki0 5413614 5 50 kil-c23.0>,E6E-E-b229411688is, kscc21( >-1.02411025273680252>, ki0 5413p: 5 50 kil-c21.0>,E6E-E-b229411688is,08 kscc21( >46.0241146.024110340>, ki0 541346.0241146.0241146.>,, ompu 1.0>0al gridsc, density utoff= 71146.02ff116816x6816x6816(555551875 5 pes555551875 per task) 5 pefnc 1 utoff= 35146.02ff116816x6816x6816(55555 745 5 pes55555 745 per task) 5 pefnc 2 utoff= 35146.02ff116816x6816x6816(55555 750 5 pes55555 750 per task) 5 pefnc 3 utoff= 35146.02ff116816x6816x6816(55555 749 5 pes55555 749 per task) 5 pefnc 4 utoff= 35146.02ff116816x6816x6816(55555 736 5 pes55555 736 per task) 5 pefnc 5 utoff= 35146.02ff116816x6816x6816(55555 741 5 pes55555 741 per task) 5 pefnc 6 utoff= 35146.02ff116816x6816x6816(55555 750 5 pes55555 750 per task) 5 pefnc 7 utoff= 35146.02ff116816x6816x6816(55555 734 5 pes55555 734 per task) 5 pefnc 8 utoff= 35146.02ff116816x6816x6816(55555 750 5 pes55555 750 per task) 5 pefnc 9 utoff= 35146.02ff116816x6816x6816(55555 737 5 pes55555 737 per task) 5 pefnc 10 utoff= 35146.02ff116816x6816x6816(55555 737 5 pes55555 737 per task) 5 pefnc 11 utoff= 35146.02ff116816x6816x6816(55555 749 5 pes55555 749 per task) 5 pefnc 12 utoff= 35146.02ff116816x6816x6816(55555 750 5 pes55555 750 per task) 5 pefnc 13 utoff= 35146.02ff116816x6816x6816(55555 745 5 pes55555 745 per task) 5 pefnc 14 utoff= 35146.02ff116816x6816x6816(55555 743 5 pes55555 743 per task) 5 pefnc 15 utoff= 35146.02ff116816x6816x6816(55555 736 5 pes55555 736 per task) 5 pefnc 16 utoff= 35146.02ff116816x6816x6816(55555 736 5 pes55555 736 per task) 5 pefnc 17 utoff= 35146.02ff116816x6816x6816(55555 737 5 pes55555 737 per task) 5 pefnc 18 utoff= 35146.02ff116816x6816x6816(55555 742 5 pes55555 742 per task) 5 pefnc 19 utoff= 35146.02ff116816x6816x6816(55555 745 5 pes55555 745 per task) 5 pefnc 20 utoff= 35146.02ff116816x6816x6816(55555 737 5 pes55555 737 per task) 5 pefnc 21 utoff= 35146.02ff116816x6816x6816(55555 741 5 pes55555 741 per task) 5 pefnc 22 utoff= 35146.02ff116816x6816x6816(55555 737 5 pes55555 737 per task) 5 pefnc 23 utoff= 35146.02ff116816x6816x6816(55555 736 5 pes55555 736 per task) 5 pefnc 24 utoff= 35146.02ff116816x6816x6816(55555 737 5 pes55555 737 per task) 5 pefnc 25 utoff= 35146.02ff116816x6816x6816(55555 741 5 pes55555 741 per task) 5 pefnc 26 utoff= 35146.02ff116816x6816x6816(55555 750 5 pes55555 750 per task) 5 pefnc 27 utoff= 35146.02ff116816x6816x6816(55555 734 5 pes55555 734 per task) 5 pefnc 28 utoff= 35146.02ff116816x6816x6816(55555 750 5 pes55555 750 per task) 5 pefnc 29 utoff= 35146.02ff116816x6816x6816(55555 737 5 pes55555 737 per task) 5 pefnc 30 utoff= 35146.02ff116816x6816x6816(55555 737 5 pes55555 737 per task) 5 pefnc 31 utoff= 35146.02ff116816x6816x6816(55555 734 5 pes55555 734 per task) 5 pefnc 32 utoff= 35146.02ff116816x6816x6816(55555 733 5 pes55555 733 per task) 5 pefnc 33 utoff= 35146.02ff116816x6816x6816(55555 739 5 pes55555 739 per task) 5 pefnc 34 utoff= 35146.02ff116816x6816x6816(55555 750 5 pes55555 750 per task) 5 pefnc 35 utoff= 35146.02ff116816x6816x6816(55555 745 5 pes55555 745 per task) 5 pefnc 36 utoff= 35146.02ff116816x6816x6816(55555 750 5 pes55555 750 per task) 5 pefnc 37 utoff= 35146.02ff116816x6816x6816(55555 739 5 pes55555 739 per task) 5 pefnc 38 utoff= 35146.02ff116816x6816x6816(55555 733 5 pes55555 733 per task) 5 pefnc 39 utoff= 35146.02ff116816x6816x6816(55555 734 5 pes55555 734 per task) 5 pefnc 40 utoff= 35146.02ff116816x6816x6816(55555 742 5 pes55555 742 per task) 5 pefnc 41 utoff= 35146.02ff116816x6816x6816(55555 737 5 pes55555 737 per task) 5 pefnc 42 utoff= 35146.02ff116816x6816x6816(55555 750 5 pes55555 750 per task) 5 pefnc 43 utoff= 35146.02ff116816x6816x6816(55555 734 5 pes55555 734 per task) 5 pefnc 44 utoff= 35146.02ff116816x6816x6816(55555 750 5 pes55555 750 per task) 5 pefnc 45 utoff= 35146.02ff116816x6816x6816(55555 737 5 pes55555 737 per task) 5 pefnc 46 utoff= 35146.02ff116816x6816x6816(55555 737 5 pes55555 737 per task) 5 pefnc 47 utoff= 35146.02ff116816x6816x6816(55555 745 5 pes55555 745 per task) 5 pefnc 48 utoff= 35146.02ff116816x6816x6816(55555 742 5 pes55555 742 per task) 5 pefnc 49 utoff= 35146.02ff116816x6816x6816(55555 737 5 pes55555 737 per task) 5 pefnc 50 utoff= 35146.02ff116816x6816x6816(55555 736 5 pes55555 736 per task) 5 pefnc 51 utoff= 35146.02ff116816x6816x6816(55555 749 5 pes55555 749 per task) 5 pefnc 52 utoff= 35146.02ff116816x6816x6816(55555 750 5 pes55555 750 per task) 5 pefnc 53 utoff= 35146.02ff116816x6816x6816(55555 745 5 pes55555 745 per task) 5 pefnc 54 utoff= 35146.02ff116816x6816x6816(55555 742 5 pes55555 742 per task) 5 pefnc 55 utoff= 35146.02ff116816x6816x6816(55555 736 5 pes55555 736 per task) 5 pefnc 56 utoff= 35146.02ff116816x6816x6816(55555 750 5 pes55555 750 per task) 5 pefnc 57 utoff= 35146.02ff116816x6816x6816(55555 739 5 pes55555 739 per task) 5 pefnc 58 utoff= 35146.02ff116816x6816x6816(55555 733 5 pes55555 733 per task) 5 pefnc 59 utoff= 35146.02ff116816x6816x6816(55555 734 5 pes55555 734 per task) 5 pefnc 60 utoff= 35146.02ff116816x6816x6816(55555 742 5 pes55555 742 per task) 5 pefnc 61 utoff= 35146.02ff116816x6816x6816(55555 745 5 pes55555 745 per task) 5 pefnc 62 utoff= 35146.02ff116816x6816x6816(55555 733 5 pes55555 733 per task) 5 pefnc 63 utoff= 35146.02ff116816x6816x6816(55555 725 5 pes55555 725 per task) technisy5cp=1.0t1fp c, tcc5.80cc= 5.80 ficticious5mass 6400000.i tolerance=.1004516 (.25956) 0.1004516 (density) maximum icera.0>0so= 146.03 410 in259 146 out59 ) 01 =e.259568c occ=1.0>0 = lo.25 illouffffffff n lmbfgs igern lmbfgs icera.0>0 ffffffff N ENDITERATION 40241317 58 4102.0 27131 9cc=1.0>0 icer 33forceeeeeE25956818888888DeltaE8888888DeltaRhollo.25333333333333333333333333333333333333333333333333333333lo.25 i10uuu5is21(1372446l142uuu5is445205217 5c o :5k14515lo.25 i20uuu5is21(1372449l142uuu5is270745217 5c o66869E-1i *** tolerance ok. icera.0>0 cerc1o24ed. N ENDITERATION END31777 58 4102.0 2713150 c=1.0>0 lo.25 illoufffffffffffff summary of results fffffffffffffffff 1 numbfp of electr>0 : . 436up 6 44..546.02down 6 44..546.03rey5cspace)1 3forcee re.2595681886895is21(1372449l142u(uuu5is570242141/0>0) 3force00010>00 y5141is1358961901l14253 4 k 339742145/electr>0) 3forcee re.259568188689413956757220939600 -02( >-39192145/electr>0) exc- orrre.2595681886895is35850799983961u(uuu5is896272145/electr>0) 3forcee re.2595681886895is22896137952142u(uuu5is64481l141/0>0) K.S. kinetice.2595685141is8237536616l14253 4 k 205942141/electr>0) K.S. V_lre.2595681886895is255193c=088142u(uuu5is387983961/electr>0) K.S. V_nle.2595681886895is202406739739600 -02 k 256020600/electr>0) K.S. V_Hfore.25956815141is1913514442214253 4 k 478383960/electr>0) K.S. V_xce.2595681886895is46742887843961u(uuu5is1 6863961/electr>0) K.S. V_soe.259568188689413000000000039600 -02( >000003960/electr>0) Vi Coeffici6nt 6895is223 :5k1963961768is, egy-803860638occ21.0> 4.223-b22941168is, egy, 50393270cc21( >014024111252736848o occ=1.0>0 illo.25 illoui0 5413p: 5 538 5 53.0>,0.00010>0 ill k429305is k 6140145l14565 1139941>00 17494365is k 6140103l14565 1139941>00 17494365is k 7921119021253 42**531 0380-b229411 uuu5is1337279214553 40266682.30>0054534668is, egy-803860638occ21.0> 4E823-b22941168is, egy, 1460749 402413434024111252736848o occ=1.0>0 illo.25 illoui0 541346.0241138ococc21.0>,0.00010>00 k 95845is k 78060214553 29s1931>00 p: 14565135is k 3 2163814565 48.9320. 0 ill50646225is k 1461618214553 402972011E+-5014569768is, egy-803860638occ21.0> 2EE6E-b22941168is, egy, 1344556 402413434024111252736848o occ=1.0>0 illo.25 illoui0 5t op: 5 538oco c2434>,0.00010>0 illou9 9325is k 04235l14565 22 6320. 0054534645is k :5k29839600 -024s222011E+0,b32030225is k 8030302221253 t2***31>0 ill50646268is, egy-803860638occ21.0> 1.36500(01 10510eV) occ, 5497354 cc21( >-1.024111252736848o occ=1.0>0 illo.25 illoui0 5t o614 5 538oco c21.0>,0.00010>0 illou9 9325is k 96322214553 22 8820. 0018537605is k 5596184521253 4121220>0615 50694911is k 348o609321253 4134231>0 ill50646268is, egy-803860638occ21.0> 1.51>-b22941168is, egyl7 1344551 497( >0140241112527368125 occ=1.0>0 illo.25 illoui0 5t o422 0 6838ococc21.1>,0.00010>0615 k 94335is k 6186692)0000 -029 76082.30>0054534605is5 538o2965l14565 22 2420. 0018537605is5is5546823221253 t185091>0 ill50646268is, egy-803860638occ21.0> 4E823-b22941168is, egy, 1460745 402413434024111252736848o occ=1.0>0 illo.25 illoui0 541346.21( >,8ococc21.0>,0.00010>00 k 95845is k 78083214553 29s1931>00 p: 14565135is k 3 2144814565 48.9320. 0 ill50646225is k 1461625214553 402972011E+-5014569768is, egy-803860638occ21.0> =E36 wet to egy-0223e5501 40241346.024111252736848o occ=1.0>0 illo.25 illoui0 541315321( >,8ococc2434>,0.00010>0 illou9 9325is k 76773l14565 11 63382.30>0054534645is k 2787634l14565 22 5820. 0054534625is k 185770700000 -04514531 0380-b22941168is, egy-80385027to 402413 8.75>-b22941168is, egy-2.25323e6 40241346.0241112527368125 occ=1.0>0 illo.25 illoui0 5t op: 5 538oco c21.0>,0.00010>00 k 95845is k 73318814565 40217519.7 >0018537605is k 328068039600 -0202922011E+0,b32030225is k 177352839600 -024s82682.30>0054534625is k 145 y58214553 4029731 0380-b22941168is, egy-80385027to 402413 6.6591112527368is, egy, 223e5501 460( >-1.02411, killo-i0 occ=1.0>0 illo.25 illoui0 5t op: 5 538ococc21.1>,0.00010>0615 k 94335is k 2639794l14565 22 1820>061>0013429105is k 192324739600 -025>-320>061>0013429105is k 128146600000 -023.482011E+0,b32030225is k 3462234l21253 t o4421 0380-b22941168is, egy-80385027to 40241311.36500(01 10510eV) occ, 1460745- 402- >-1.21( >, killo-i0 occ=1.0>0 illo.25 illoui0 5t op: 5 538ococc2760>,0.00010>0615 k 94335is k 2639858l14565 22 1820>061>0013429105is k 192278439600 -025>-331>00 p: 14565135is k 128473100000 -023.49682.30>0054534625is k 3495559l21253 t o4520. 0 illo.25 illoui0 5413614 5 50 killo-i34>,0.00010>0 illou9 9325is k 04263l14565 22 6320. 0054534645is k :5k27139600 -024s222011E+0,b32030225is k 8030158221253 t2***31>0 ill50646268is, egy-803860638occ21.0>18.75>-b22941168is, egy-2.25323e5 40241346.024111252736848o occ=1.0>0 illo.25 illoui0 5413p: 5 546.024113.0>,0.00010>00 k 95845is k 7333100000 -020217519.7 >0018537605is k 328065539600 -0202922011E+0,b32030225is k 177354039600 -024s82682.30>0054534625is k 145 y67814565 4029731 0380-b22941168is, egy-80385027to 40241312EE6E-b22941168is, egy, 1344556 402413434024111252736848o occ=1.0>0 illo.25 illoui0 541343402411125273681.1>,0.00010>0615 k 94335is k 403643939600 -01k 9841>00 17494365is k 6135483l14565 1139820. 0615 50694911is k 1333775214553 402652011E+0,b32030268is, egy-80385027to 40241311.36500(01 10510eV) occ, 5497354 cc21( >-1.024111252736848o occ=1.0>0 illo.25 illoui0 5-13p: 5 546.02411760>,0.00010>0615 k 94335is k 6182699214553 29 74519.7 >0018537605is k 38o015939600 -022 43519.7 >0018537605is k 5038o80521253 4123638 0380-b22941151is k 5487609321253 t184920>0615 50694968is, egy-80385027to 40241311.51>-b22941168is, egyl7 1344551 4974134340241146.02-6848o occ=1.0>0 illo.25 illoui0 5413614 5 50 kil-c21.0>,0.00010>0 illou9 9325is k 9202839600 -022 87082.30>0054534605is5 5174724039600 -024s7531 0380-b229411 uuu k 5571182521253 4121120. 14E823-b22941168is, egy, 1460745 40241343402-111252736848o occ=1.0>0 illo.25 illoui0 5413p: 5 538ococc21.0>,0.00010>0 illou9 9325is k 96340l14565 22 8820. 0018537605is k 5596020521253 4121220>0615 50694911is k 348o413321253 4134231>0 ill50646268is, egy-803860638occ21.0>1=E36 wet to egy-0223e5501 40241346.02-111252736848o occ=1.0>0 illo.25 illoui0 5413p: 1 538ococc21.1>,0.00010>0615 k 94335is k 2639780l14565 22 1820>061>0013429105is k 192326900000 -02532341>00 17494365is k 128147700000 -023.482011E+0,b32030225is k 3462420521253 t o4421 0380-b22941168is, egy-80385027to 40241318.75>-b22941168is, egy-2.25323e6 40241346.02-111252736848o occ=1.0>0 illo.25 illoui0 5413p: 5 538ococc21.0>,0.00010>0615 k 94335is k 6182681214553 29 74519.7 >0018537605is k 38o021039600 -022 43519.7 >0018537605is k 5038901l21253 4123638 0380-b22941151is k 5487499221253 t184920>0615 50694968is, egy-80385027to 40241316.6591112527368is, egy, 223e5501 46041346.0241126.02-6848o occ=1.0>0 illo.25 illoui0 5413p: 5 538oco-c21.0>,0.00010>0615 k 94335is k 6184438814565 4027541>00 17494365is k 659065l14565 22 2320. 0054534605is5is5504887221253 t184938 0380-b22941168is, egy-80385027to 40241321.36500(01 10510eV) occ, 1460745- 4024134340241126.02-6848o occ=1.0>0 illo.25 illoui0 5413p: 5 538ococc21.0>,0.00010>0615 k 94335is k 2639851l14565 22 1820>061>0013429105is k 1922799214553 25>-331>00 p: 14565135is k 128473200000 -023.49682.30>0054534625is k 3495485521253 t o4520. 01402411125 occ=1.0>0 illo.25 illoui0 5413421 0-6838ococc21.1>,0.00010>0615 k 94335is k 618671900000 -029 76082.30>0054534605is5 538o2942214553 22 4420. 0018537605is5is5546811221253 t185091>0 ill50646268is, egy-803860638occ21.0>28.75>-b22941168is, egy-2.25323e5 40241346.02( >01402411125 occ=1.0>0 illo.25 illoui0 5413614 -6838ococc21.0>,0.00010>0615 k 94335is k 2639872l14565 22 1841>00 17494365is k 1922763l14565 25>-331>00 p: 14565135is k 128473100000 -023.49682.30>0054534625is k 3495483521253 t o4520. 0 illo.25 illoui0 5t op: 5 538oco-c21.0>,0.00010>0 illou9 9325is k 9201439600 -022 87082.30>0054534605is5 5174723139600 -024s7541>00 17494365is k 5571427521253 4121120. 21.36500(01 10510eV) occ, 5497354 cc21( >, killo-i0 02-6848o occ=1.0>0 illo.25 illoui0 541346.0241138ococc21.0>,0.00010>0615 k 94335is k 2639859l14565 22 1820>061>0013429105is k 1922791l14565 25>-331>00 p: 14565135is k 128473600000 -023.49682.30>0054534625is k 3495380521253 t o4520. -b22941168is, egyl7 1344551 49741343402411i0 02-6848o occ=1.0>0 illo.25 illoui0 5413p: 5 538ococc21.0>,0.00010>0615 k 94335is k 6186662)0000 -029 76082.30>0054534605is5 538o2994l14565 22 2420. 0018537605is5is5546817221253 t185091>0 ill50646268is, egy-803860638occ21.0>24E823-b22941168is, egy, 1460745 402413434024114340241126. occ=1.0>0 illo.25 illoui0 5413p: 5 538ococc21.0>,0.00010>0615 k 94335is k 6 78030214553 29s1931>00 p: 14565135is k 3 2184814565 48.9320. 0 ill50646225is k 1461611214553 402972011E+-5014569768is, egy-803860638occ21.0>2=E36 wet to egy-0223e5501 40241346.024114340241126. occ=1.0>0 illo.25 illoui0 541346.0241138oco 1146.>,, 00010>0 illou9 9325is k 76820214553 11 63382.30>0054534645is k 2787587l14565 22 5*31>0 ill50646225is k 2449708814565 46266682.30>0054534625is k 1857705214553 4514531 0380-b22941168is, egy-80385027to 40241328.75>-b22941168is, egy-2.25323e6 40241346.024114340241126. occ=1.0>0 illo.25 illoui0 5t op: 5 538oco c2108>,0.00010>00 k 95845is k 73327214553 29s17519.7 >0018537605is k 3280619l14565 002922011E+0,b32030225is k 1773525214565 0 342682.30>0054534625is k 145 y69214553 4029720>0615 50694968is, egy-80385027to 40241326.6591112527368is, egy, 223e5501 460( >-1.024114340241126. occ=1.0>0 illo.25 illoui0 5t o614 5 538oco c23.0>,0.00010>0615 k 94335is k 2639782l14565 22 1820>061>0013429105is k 192k27139600 -02532341>00 17494365is k 128150200000 -023.482011E+0,b32030225is k 3462450521253 t o4421 0380-b22941168is, egy-80385027to 40241331.36500(01 10510eV) occ, 1460745- 402- >-1.21( >4340241126. occ=1.0>0 illo.25 illoui0 5t o921 0 1138ococc21.0>,0.00010>0615 k 94335is k 2639876l14565 22 1841>00 17494365is k 1922766l14565 25>-331>00 p: 14565135is k 1284740l14565 23.49682.30>0054534625is k 3495329l21253 t o4520. 0 illo.25 illoui0 5413p: 5 538ococc2000>,0.00010>0 illou9 9325is k 76799214553 11 63382.30>0054534645is k 2787607l14565 22 5*20. 0054534625is k 185770700000 -04514531 0380-b22941168is, egy-80385027to 40241338.75>-b22941168is, egy-2.25323e5 40241346.024112340241126. occ=1.0>0 illo.25 illoui0 541315321( >,8ococc2108>,0.00010>00 k 95845is k 525710l14565 12 6131>0 ill50646225is k 525676l14565 12 6131>0 ill50646225is k 3212709l14565 0027421 0380-b22941125is k 2532599214553 -6.8931>00 p: 14565168is, egy-80385027to 40241332EE6E-b22941168is, egy, 1344556 402413434024112340241126. occ=1.0>0 illo.25 illoui0 5t op: 5 538oco c21.0>,0.00010>0 illou9 9325is k 389657939600 -01k 6931 0380-b22941125is k 381597139600 -01k 3841>00 17494365is k 3812181l14565 1k 3741>00 17494365is- >-394889214553 -6.512011E+-5014569768is, egy-803860638occ21.0>31.36500(01 10510eV) occ, 5497354 cc21( >-1.024112340241126. occ=1.0>0 illo.25 illoui0 5t op: 5 538ococc21.0>,0.00010>00 k 95845is k 76023214553 29s182011E+0,b32030225is k 3 247539600 -02029331>00 p: 14565135is k 172=11439600 -024s412011E+0,b32030225is k 145 208214553 4029720. -b22941168is, egyl7 1344551 49741343402( >-1.02-1126. occ=1.0>0 illo.25 illoui0 5413p: 5 538oco-o-i34>,0.00010>0615 k 94335is k 6184474214553 29s7541>00 17494365is k 65904839600 -022 4320. 0054534605is5is5505038221253 t184938 0380-b22941168is, egy-80385027to 40241334E823-b22941168is, egy, 1460745 402413434024110340241126. occ=1.0>0 illo.25 illoui0 5413614 5 50 killo-108>,0.00010>00 k 95845is k 73337214553 29s17519.7 >0018537605is k 3280654l14565 002922011E+0,b32030225is k 177353839600 -024s82682.30>0054534625is k 145 y74214553 4029720>0615 50694968is, egy-80385027to 4024133=E36 wet to egy-0223e5501 40241346.024110340241126. occ=1.0>0 illo.25 illoui0 5413p: 5 546.024113.0>,0.00010>0 illou9 9325is k 3896554l14565 1k 6931 0380-b22941125is k 381599139600 -01k 3841>00 17494365is k 3812189l14565 1k 3741>00 17494365is- >-394894l14565 -6.512011E+-5014569768is, egy-803860638occ21.0>38.75>-b22941168is, egy-2.25323e6 40241346.024110340241126. occ=1.0>0 illo.25 illoui0 541346.02411034024111.0>,0.00010>00 k 95845is k 523083214553 12 60382.30>0054534645is k 523067814565 12 60382.30>0054534645is k 3217695l14565 00275682.30>0054534625is k 253182839600 -0-6.890011E+-5014569768is, egy-803860638occ21.0>36.6591112527368is, egy, 223e5501 46041346.0241101.02-1126. occ=1.0>0 illo.25 illoui0 5413p: 5 538ococc21.4>,0.00010>0 illou9 9325is k 75905214553 11 6331>0 ill50646225is k 2789724l14565 22 5920. 0615 50694911is k 185614300000 -04514520. 0 illo.25 illoui0 5413614 5 50 kil-c21.0>,0.00010>0615 k 94335is k 6182706214553 29s74519.7 >0018537605is k 38o020139600 -022 43519.7 >0018537605is k 5038791l21253 4123638 0380-b22941151is k 5487558221253 t184920>0615 50694968is, egy-80385027to 40241342EE6E-b22941168is, egy, 1344551 40241343402( >2340241126. occ=1.0>0 illo.25 illoui0 5413p: 5 538ococc23.0>,0.00010>0615 k 94335is k 2639774l14565 22 1820>061>0013429105is k 1923279214553 25>-341>00 17494365is k 128149839600 -023.482011E+0,b32030225is k 3462555521253 t o4421 0380-b22941168is, egy-80385027to 40241348.75>-b22941168is, egy-2.25323e5 40241346.02( >2340241126. occ=1.0>0 illo.25 illoui0 5413p: - 538ococc21.0>,0.00010>00 k 95845is k 76049214553 29s182011E+0,b32030225is k 3 245539600 -02029331>00 p: 14565135is k 172=11439600 -024s412011E+0,b32030225is k 145 219214553 4029720. 0 illo.25 illoui0 5t op: 5 538ococc21.4>,0.00010>0 illou9 9325is k 75887l14565 11 6331>0 ill50646225is k 2789747l14565 22 5920. 0615 50694911is k 185615000000 -04514520. , killo--1.02-1126. occ=1.0>0 illo.25 illoui0 5413p: 5 538oco-c21.0>,0.00010>00 k 95845is k 75987214553 29s182011E+0,b32030225is k 3 249639600 -02029331>00 p: 14565135is k 172=11939600 -024s412011E+0,b32030225is k 145 193214553 4029720. -b22941168is, egyl7 1344551 49741343402411-1.02-1126. occ=1.0>0 illo.25 illoui0 5413p: 5 538ococc21.0>,0.00010>0615 k 94335is k 2639803l14565 22 1820>061>0013429105is k 192323739600 -025>-320>061>0013429105is k 128147139600 -023.482011E+0,b32030225is k 3462110521253 t o4421 0380-b22941168is, egy-80385027to 40241344E823-b22941168is, egy, 1460745 40241343402-114340241126. occ=1.0>0 illo.25 illoui0 5413921 0-6838ococc21.0>,0.00010>0615 k 94335is k 2639881l14565 22 1841>00 17494365is k 192275439600 -025>-331>00 p: 14565135is k 128473600000 -023.49682.30>0054534625is k 3495359l21253 t o4520. -1.0241143402-1126. occ=1.0>0 illo.25 illoui0 5t o614 5 538ococc21.4>,0.00010>0615 k 94335is k 6184501214553 29 7541>00 17494365is k 65903139600 -022 4320. 0054534605is5is5505085521253 t184938 0380-b22941168is, egy-80385027to 40241348.75>-b22941168is, egy-2.25323e6 40241346.0241143402-1126. occ=1.0>0 illo.25 illoui0 5t op: 5 538oco-c21.0>,0.00010>0615 k 94335is k 6182691214553 29 74519.7 >0018537605is k 38o022839600 -022 43519.7 >0018537605is k 5038873521253 4123638 0380-b22941151is k 5487698221253 t184920>0615 50694968is, egy-80385027to 40241346.6591112527368is, egy, 223e5501 46041346.0241143402-1126. occ=1.0>0 illo.25 illoui0 541346.0241138ococc21.0>,0.00010>0615 k 94335is k 2639798l14565 22 1820>061>0013429105is k 192324939600 -025>-320>061>0013429105is k 128148600000 -023.482011E+0,b32030225is k 3462191l21253 t o4421 0380-b22941168is, egy-80385027to 40241351.36500(01 10510eV) occ, 1460745- 4024134340241143402-1126. occ=1.0>0 illo.25 illoui0 5413p: 5 538ococc21.0>,0.00010>0 illou9 9325is k 96273l14565 22 8820. 0018537605is k 5596356521253 4121220>0615 50694911is k 348o890321253 4134231>0 ill50646268is, egy-803860638occ21.0>54.223-b22941168is, egy, 50393270cc21( >014024111252736806. occ=1.0>0 illo.25 illoui0 5413p: 5 538ococc2i.0>,0.00010>0 illou9 9325is k 04197l14565 22 6320. 0054534645is k :5k33039600 -024s222011E+0,b32030225is k 8029819021253 t2***31>0 ill50646268is, egy-803860638occ21.0>54E823-b22941168is, egy, 1460749 402413434024111252736806. occ=1.0>0 illo.25 illoui0 541346.0241138ococc21.0>,0.00010>00 k 95845is k 73314214553 29s17519.7 >0018537605is k 3280710l14565 002922011E+0,b32030225is k 1773506214553 24s82682.30>0054534625is k 145 y57814565 4029731 0380-b22941168is, egy-80385027to 40241352EE6E-b22941168is, egy, 1344556 402413434024111252736806. occ=1.0>0 illo.25 illoui0 5t op: 5 538oco-c23.0>,0.00010>0 ill k429305is k 6136420214553 1k 9841>00 17494365is k 6135542214553 1139820. 0615 50694911is k 1333792)0000 -0402652011E+0,b32030268is, egy-80385027to 40241351.36500(01 10510eV) occ, 5497354 cc21( >-1.024111252736806. occ=1.0>0 illo.25 illoui0 5t o614 5 538ococc21.0>,0.00010>0615 k 94335is k 6182671214553 29 74519.7 >0018537605is k 38o025139600 -022 43519.7 >0018537605is k 5038991l21253 4123638 0380-b22941151is k 5487798221253 t184920>0615 50694968is, egy-80385027to 40241351.51>-b22941168is, egyl7 1344551 49741343402( >1252736806. occ=1.0>0 illo.25 illoui0 5413921 0-6838ococc2000>,0.00010>0 illou9 9325is k 92003l14565 22 87082.30>0054534605is5 5174721739600 -024s7541>00 17494365is k 5571745521253 4121120. 54E823-b22941168is, egy, 1460745 402413434024111252736806. occ=1.0>0 illo.25 illoui0 5413p: 5 538ococc21.0>,0.00010>00 k 95845is k 7331100000 -020217519.7 >0018537605is k 3280710l14565 002922011E+0,b32030225is k 1773507214553 24s82682.30>0054534625is k 145 y53814565 4029731 0380-b22941168is, egy-80385027to 4024135=E36 wet to egy-0223e5501 40241346.024111252736806. occ=1.0>0 illo.25 illoui0 541315321( >,8oco-c23.0>,0.00010>0 illou9 9325is k 389660939600 -01k 6931 0380-b22941125is k 3815944l14565 1k 3841>00 17494365is k 3812176l14565 1k 3741>00 17494365is- >-394884l14565 -6.512011E+-5014569768is, egy-803860638occ21.0>58.75>-b22941168is, egy-2.25323e6 40241346.024111252736806. occ=1.0>0 illo.25 illoui0 5t o : 5 538ococc21.0>,0.00010>00 k 95845is k 523120l14565 12 60382.30>0054534645is k 523054l14565 12 60382.30>0054534645is k 3217671214553 20275682.30>0054534625is k 253183200000 -0-6.890011E+-5014569768is, egy-803860638occ21.0>56.6591112527368is, egy, 223e5501 46041346.02-111252736806. occ=1.0>0 illo.25 illoui0 5413p: - 538ococc2000>,0.00010>0 illou9 9325is k 75867l14565 11 6331>0 ill50646225is k 278976039600 -022 5920. 0615 50694911is k 185616000000 -04514520. 0 illo.25 illoui0 5413p: 5 538ococc21.0>,0.00010>0615 k 94335is k 6182668214553 29 74519.7 >0018537605is k 38o024539600 -022 43519.7 >0018537605is k 5037001l21253 4123638 0380-b22941151is k 5487727221253 t184920>0615 50694968is, egy-80385027to 40241362EE6E-b22941168is, egy, 1344551 402413434024111252736806. occ=1.0>0 illo.25 illoui0 5413614 5 50 kil-c23.0>,0.00010>0615 k 94335is k 4036431214553 1k 9841>00 17494365is k 613551739600 -01139820. 0615 50694911is k 133378600000 -0402652011E+0,b32030268is, egy-80385027to 40241368.75>-b22941168is, egy-2.25323e5 40241346.024111252736806. occ=1.0>0 illo.25 illoui0 5413p: 5 50 kil-c21.0>,0.00010>00 k 95845is k 523108214553 12 60382.30>0054534645is k 523058214553 12 60382.30>0054534645is k 3217679214553 20275682.30>0054534625is k 253183100000 -0-6.890011E+-5014569768is, egy-803860638occ21.0>62EE6E-b22941168is,08egy-2.25323e6 40241346.024111252736806. occ=1.0>0 illo.25 illoui0 541346.024111252736806. ,0.00010>00 k 95845is k 5, 405214553 10265082.30>0054534605is5 55, k1739600 -010265082.30>0054534605is5 55, 24139600 -010265082.30>0054534605is k 2945118214553 48s, 4011E+-5014569768TforceBANDe.259568186895is21(1372449l14201 === S 436Contac1o240>0 fff 1 o= 6806.............214501 oilloui 6806.............214501 01 ======================== =bfgsdi6nt c occ=1.0>0 = ======================== Trans=1.0>0 force removed:53 2 6806... 2 6806... 2 6806...) lo.25 illoufffffffffffff I>0 fgsdi6nts fffffffffffffffff I>0 Posi.0>0s:lo.25 ill1 C ill3 2 6806... 2 6806... 2 6806... ) - fixedlo.25 ill2 C ill3 2 1236510uuu42*36442 2 6896527 ) - fixedloI>0 Forces:lo.25 ill1 C ill3 2 6806... 2 6806... 2 6806... )lo.25 ill2 C ill3 2 6806... 2 6806... 2 6806... )lo.25 illC.O.M.l3 2 6806... 2 6806... 2 6806... )lo.25 ill ffffffffffffffffffffffffffffffffffffffffffffffflo.25 ill |F|5 ill f 6806....2145lo.25 ill |F|/ncee rf 6806....2145lo.25 ill max|Fatom|f 6806....214553 413...eV/Angstrom) lopseudopot6nt is not correctly formatted: lC.cpp2 1 pseudopot6nt is not correctly formatted-bad bs, iou-80386: lC.cpp2 1 G.25924ed formatted_stress_filename: ./perm5/C.cpp201 ====================== =bStress c occ=1.0>0 = ====================== lo.25 illoufffffffffffff ke fffffffffffffflo.25 iSrf 3 4t1834217 41367198 413...34 )lo.25 ill l3 2 6806.57 4t18 206 2 6806.58 )lo.25 ill l3 2 6847489 2 6847488 4t1842371 )lo.25 ill ffffffffffffffffffffffffffffffffffffffffffffffffffflo.25 ill |S|5 ill = k 24659l141lo.25 ill pressure f - 131l1425aulo.25 ill l25 ill f - 3852143 Mbarlo.25 ill l25 ill f - 3852145 GPalo.25 ill l25 ill f - 38.2149 atm 01 ====================== =bStress c occ=1.0>0 = ====================== lo.25 illoufffffffffffff coulomb fffffffffffffflo.25 iSrf 3 4t6807803 2 6803918 413...11 )lo.25 ill l3 2 6806.19 4t6806748 2 6806.19 )lo.25 ill l3 2 6802770 2 6802770 2t6808281 )lo.25 ill ffffffffffffffffffffffffffffffffffffffffffffffffffflo.25 ill |S|5 ill = k 143422145lo.25 ill pressure f - 761l2125aulo.25 ill l25 ill f - 2240002 Mbarlo.25 ill l25 ill f - 2240004 GPalo.25 ill l25 ill f - 221l148 atm 01 ====================== =bStress c occ=1.0>0 = ====================== lo.25 illoufffffffffffff losy5cfffffffffffffflo.25 iSrf 3 4 6805010uuu5is02573uuu5is00045 )lo.25 ill l3 25is00079 2 6804299 25is00078 )lo.25 ill l3 25is01819 4t6801820 2 6805331 )lo.25 ill ffffffffffffffffffffffffffffffffffffffffffffffffffflo.25 ill |S|5 ill = k 923310-41lo.25 ill pressure f 68488l2125aulo.25 ill l25 ill f k 1440002 Mbarlo.25 ill l25 ill f k 1440004 GPalo.25 ill l25 ill f k 142l148 atm 01 ====================== =bStress c occ=1.0>0 = ====================== lo.25 illoufffffffffffff nonlosy5cfffffffffffffflo.25 iSrf 3 4 6804898 5is02433uuu5is00003 )lo.25 ill l3 25is00045 2 6804204 25is00045 )lo.25 ill l3 25is01721 0 5is01721 0 6805 : )lo.25 ill ffffffffffffffffffffffffffffffffffffffffffffffffffflo.25 ill |S|5 ill = k 89263l-41lo.25 ill pressure f 68474l2125aulo.25 ill l25 ill f k 1390002 Mbarlo.25 ill l25 ill f k 1390004 GPalo.25 ill l25 ill f k 1383968 atm 01 ====================== =bStress c occ=1.0>0 = ====================== lo.25 illoufffffffffffff xc1cfffffffffffffflo.25 iSrf 3 4 6827185 is k 13599 25is00004 )lo.25 ill l3 25is00007 41323539 25is00007 )lo.25 ill l3 25is096 25is096 2 k 836 )lo.25 ill ffffffffffffffffffffffffffffffffffffffffffffffffffflo.25 ill |S|5 ill = k 499453960lo.25 ill pressure f 68265l1456aulo.25 ill l25 ill f k 780l142 Mbarlo.25 ill l25 ill f k 780l144 GPalo.25 ill l25 ill f k 7703968 atm 01 ====================== =bStress c occ=1.0>0 = ====================== lo.25 illoufffffffffffff xccfffffffffffffflo.25 iSrf 3 4 6827185 is k 13599 25is00004 )lo.25 ill l3 25is00007 41323539 25is00007 )lo.25 ill l3 25is096 25is096 2 k 836 )lo.25 ill ffffffffffffffffffffffffffffffffffffffffffffffffffflo.25 ill |S|5 ill = k 499453960lo.25 ill pressure f 68265l1456aulo.25 ill l25 ill f k 780l142 Mbarlo.25 ill l25 ill f k 780l144 GPalo.25 ill l25 ill f k 7703968 atm 01 ====================== =bStress c occ=1.0>0 = ====================== lo.25 illoufffffffffffff ewaldcfffffffffffffflo.25 iSrf 3 4 1805013uuu5is52474 2 k 00020 )lo.25 ill l3 2 6806.37 41390963 2 6806.36 )lo.25 ill l3 25is37106 25is37105 4 1811376 )lo.25 ill ffffffffffffffffffffffffffffffffffffffffffffffffffflo.25 ill |S|5 ill = k 192912141lo.25 ill pressure f 68102l1425aulo.25 ill l25 ill f 13p:12143 Mbarlo.25 ill l25 ill f 13p:12145 GPalo.25 ill l25 ill f k 2972149 atm 01 ====================== =bStress c occ=1.0>0 = ====================== lo.25 illoufffffffffffff 3forceggsdi6nt fffffffffffffflo.25 iSrf 3 4 is0004 25is00045 2 6800013u)lo.25 ill l3 2 6806.21 0 6800451 0 6800422 )lo.25 ill l3 25is00003 25is00003 2 is0004 )lo.25 ill ffffffffffffffffffffffffffffffffffffffffffffffffffflo.25 ill |S|5 ill = k 88248l213lo.25 ill pressure f 6847032135aulo.25 ill l25 ill f k 13821455Mbarlo.25 ill l25 ill f k 1388142uGPalo.25 ill l25 ill f k 1372146 atm 0llo.25 ildE/daill f 0 6800451lo.25 ildE/dbill f 0 6800451lo.25 ildE/dcill f 0 6800451lo.25 ildE/dalpha f 0 6800104lo.25 ildE/dbeta f 0 6800415lo.25 ildE/dgamma f 0 5is00054E801 ====================== =bStress c occ=1.0>0 = ====================== lo.25 illoufffffffffffff InternrceStress Tensor fffffffffffffflo.25 iSrf 3 4t6800003 25is00002 25is00001 )lo.25 ill l3 25is00002 25is00005 25is00001 )lo.25 ill l3 25is00001 25is00001 25is00002 )lo.25 ill ffffffffffffffffffffffffffffffffffffffffffffffffffflo.25 ill |S|5 ill = k 648990214lo.25 ill pressure f - 32102145aulo.25 ill l25 ill f - 944l-02 Mbarlo.25 ill l25 ill f - 944l1456GPalo.25 ill l25 ill f - 9320004 atm 0lloWriting Crysorcloggsphic Informat0>0 File:./perm5/diamondfcc555.opt.ciflo.2- cell not shif4ed (nwpw:cif_shif4_cell .false.) output psi filename:./perm5/diamondfcc.movecs01 == Timing == cputcc5.in seconds prologue re15141is166009l141lo.main loopre15141is3327422142lo.epilogue re15141is350763l145 3forcee ree15141is5338272142lo.cputcc5/80cc5141is12323821455ill l3 2 27 evalc=1.0>0s, 2 11 linesearches) lTcc5.8p6nt doing 3forcee ree111180cclo.FFTs 5141is78694032125 k 29145 l-02 02dot products 5141is24083100000 k 891966l-02 02geodesic 5141is186063l1456 k 689122l-02 02ffm_dgemm 5141is06....21455 6806....2145lo.fmf_dgemm 5141is06....21455 6806....2145lo.m_diagonrcize 5141is06....21455 6806....2145lo..2- m_tredq 5141is06....21455 6806....2145lo..2- m_getdiags 5141is06....21455 6806....2145lo..2- m_tqliq 5141is06....21455 6806....2145lo..2- m_eigsrt 5141is06....21455 6806....2145lo.exchange corre=1.0>0 5141is96186932125 k 356248l212 02losy5cpseudopot6nt s 5141is1517062-02 1is5618430214lo.non-losy5cpseudopot6nt s 5141is10072400000 k 373451l212 023forcee pot6nt s 5141is24054032120 k 89o8903214lo.3forcee interac.0>0 5141is45 35232125 k 170130l212 02structure fac.ors 5141is47065 l-025 k 1743188213lo.phase fac.ors 5141is06....21455 6806....2145lo.masking and packing 5141is94087352125 k 348471l212 02queue fft 5141is590958214551is2188735212 02queue fft (se ) 5141is341705214551is1265575212 02queue fft (message passing)5141is22127600000 k 8195403212 02HFX pot6nt 5141is06....21455 6806....2145lo.qmmm LJ 5141is06....21455 6806....2145lo.qmmm residu Q 5141is06....21455 6806....2145lolo.25 N ENDJOB COMPLET3177777 58 4102.0 2713152 c=1.0>0 iS0cc E25956818888Delta E888Gmax18888Grms Xrms Xmax188Wrcltcc5 i333353333333333333333 33333333 33333333 33333333 33333333 33333333 33333333 @ 0>1= -11.(1372449u42*4D516 6800451 068004232 6800013u0680042= 176.6lo.25 ill l25 ill ok ok ok Restricting overrcl180cc due to uphicl1mo.0>0. alpha=s5 55,lo.25 ill **********************************************************lo.25 ill *o.25 ill l25 ill o.25 ill *lo.25 ill *o.25 ill l25 ill NWPWeBANDeC occ=1.0>0 o.25 ill *lo.25 ill *o.25 ill l25 ill o.25 ill *lo.25 ill *o.[( n lmbfgs iger/Stiefel1manifold implem6nt1.0>0)] *lo.25 ill *o.25 ill l25 ill o.25 ill *lo.25 ill *o........[ NorthWest Chemistry implem6nt1.0>0 ].25 ill *lo.25 ill *o........ l25 ill o.25 ill *lo.25 ill *o...............vers0>0 #1.10uuu01/31/03 2 o.25 ill *lo.25 ill *o...............l o.25 ill *lo.25 ill *o.A pseudopot6nt plane-5 pe band structure proggsml *lo.25 ill *o.with8is, egy-803860sampling for optimizing crysorcs, *lo.25 ill *o.slabs, and polymers.88Developlmbby Eric J. Bylaskall *lo.25 ill *o., Edoardo Apra, and Patrick Nichols 33forceeeee5 ill *lo.25 ill *o...............l o.25 ill *lo.25 ill **********************************************************lo.25 N ENDJOB 40241317777777 58 4102.0 2713152 c=1.0>0 o.25 ill ffffffffffffffff input data ffffffffffffffffffffffffloBs, iou-8Z3860Vec.ors do not match! 1 pseudopot6nt is not correctly formatted: lC.cpp.....l o.25 ill 1 pseudopot6nt is not correctly formatted---bad bs, iou-80386: lC.cpp.....l o.25 ill 1 G.25924ed formatted_filename: ./perm5/C.cpp Error reading psi - bad unitcell i3 Ignored if the fo ewing p=1.0t1fp is set i3 set nwpw:psi_no=1.tice .true. Error reading psi - bad unitcell i3 Ignored if the fo ewing p=1.0t1fp is set i3 set nwpw:psi_no=1.tice .true. Error reading psi - bad unitcell i3 Ignored if the fo ewing p=1.0t1fp is set i3 set nwpw:psi_no=1.tice .true. input psi filename:./perm5/diamondfcc.movecs0Warning - Orthogonrciz1.0>0 performed, . 43,0386: 1 25lo.25 il - error(before)=s5 53615974515l3 13434...2141)lo.25 il - error(af1fp)f 68p55271l214l3 13434...2141)lWarning - Orthogonrciz1.0>0 performed, . 43,0386: 1 14lo.25 il - error(before)=s5 54616365215l3 13434...2141)lo.25 il - error(af1fp)f 6806....214553 13434...2141)lWarning - Orthogonrciz1.0>0 performed, . 43,0386: 1 18lo.25 il - error(before)=s5 5443471l215l3 13434...2141)lo.25 il - error(af1fp)f 688881788215l3 13434...2141)lWarning - Orthogonrciz1.0>0 performed, . 43,0386: 1 19lo.25 il - error(before)=s5 54834388215l3 13434...2141)lo.25 il - error(af1fp)f 681332272214l3 13434...2141)lWarning - Orthogonrciz1.0>0 performed, . 43,0386: 1 21lo.25 il - error(before)=s5 53615948215l3 13434...2141)lo.25 il - error(af1fp)f 681776365214l3 13434...2141)lWarning - Orthogonrciz1.0>0 performed, . 43,0386: 1 25lo.25 il - error(before)=s5 5361601l215l3 13434...2141)lo.25 il - error(af1fp)f 688881788215l3 13434...2141)lWarning - Orthogonrciz1.0>0 performed, . 43,0386: 1 33lo.25 il - error(before)=s5 54684325215l3 13434...2141)lo.25 il - error(af1fp)f 6806....214553 13434...2141)lWarning - Orthogonrciz1.0>0 performed, . 43,0386: 1 35lo.25 il - error(before)=s5 54834365215l3 13434...2141)lo.25 il - error(af1fp)f 6806....214553 13434...2141)lWarning - Orthogonrciz1.0>0 performed, . 43,0386: 1 3=E36 il - error(before)=s5 5468431l215l3 13434...2141)lo.25 il - error(af1fp)f 684440895214l3 13434...2141)lWarning - Orthogonrciz1.0>0 performed, . 43,0386: 1 40lo.25 il - error(before)=s5 54434693215l3 13434...2141)lo.25 il - error(af1fp)f 6806....214553 13434...2141)lWarning - Orthogonrciz1.0>0 performed, . 43,0386: 1 4=E36 il - error(before)=s5 5483435l215l3 13434...2141)lo.25 il - error(af1fp)f 684440895215l3 13434...2141)lWarning - Orthogonrciz1.0>0 performed, . 43,0386: 1 48lo.25 il - error(before)=s5 54434725215l3 13434...2141)lo.25 il - error(af1fp)f 688881788215l3 13434...2141)lWarning - Orthogonrciz1.0>0 performed, . 43,0386: 1 54lo.25 il - error(before)=s5 54434748215l3 13434...2141)lo.25 il - error(af1fp)f 682664540214l3 13434...2141)lWarning - Orthogonrciz1.0>0 performed, . 43,0386: 1 5=E36 il - error(before)=s5 54684348215l3 13434...2141)lo.25 il - error(af1fp)f 681776365214l3 13434...2141)lWarning - Orthogonrciz1.0>0 performed, . 43,0386: 1 60lo.25 il - error(before)=s5 54434735215l3 13434...2141)lo.25 il - error(af1fp)f 684440895215l3 13434...2141)l 1 Fixed 0>0 posi.0>0s: il 1 0 4E801 numbfp of processors used:5555555555555554loprocessor grid55555555555:il 1 xil 1 xil 4loparrclel1mapping :555555555hilbfpt op.0>0s:lo.25 ibou-dary condi.0>0s f periodic (vers0>03)lo.25 ielectr>0 . 4355555555= restrictedlo.25 iexchange-corre=1.0>0 = PBE96 (White and Bird) p=1.0t1fpiz1.0>0 elem6nts involved 0n the clus1fp:lo.25 i1: C ill core charg6: 4..0>lmax=2lo.25 ill l25comm6nt :5P=1.0t1fpized (J.Phys.Chem., vol 100, p=ge 6966) Hamma0 psplo.25 ill l25pseudpot6nt type 5141ilo.25 ill l25highest angular5comp386nt 51412lo.25 ill l25losy5cpot6nt used 51412lo.25 ill l25numbfp of non-losy5cprojec.0>0s: il4lo.25 ill l25cutoffrf 688252736885527368855 3forcecharg6: 6806. atomic comp3si.0>0:lo.25 C 514201 numbfp of electr>0s: . 435upf 0 4..527. 435downf 0 4..52(fourifp space)1 numbfp of 00010>0s: i. 435upf 0 0 427. 435downf 0 0 42(fourifp space)1 supercell:lo.25 i=1.tice:5555a1i0 544..91 0 2*363 68061 >lo.25 ill l25 ill a2i0 5413461 544.724 5 50 ki>lo.25 ill l25 ill a3i0 5412364 0 2*363 38857i>lo.25 ireciprocal: b1i0 541253ococc2000is k 543i>lo.25 ill l25 ill b2i0 5t op: 512330is k 543i>lo.25 ill l25 ill b3i0 541346.024111252731.629 > lo.25 i=1.tice:5555a= 544.724 5 b= 544.724 5 c= 544.724lo.25 ill l25 alpha=s559.983 beta=s559.983 gamma=s559.984lo.25 ivolume :555555574.5lo.25 iewaldcsummat0>0:5cut gsdiusf 0 3..527and 8lo.25 ill l25 ill madelung=31.7917472. bs, egy-80386:lo.25 inumbfp of 03860638ocs: il 63lo.25 ib229411684111 kscc21( >01402411125273681252>, ki0 5413p: 5 538oco c23.0>,o.25 ib229411684111 kscc21( >-1.02411125273681252>, ki0 541346.0241138ococc21.0>,o.25 ib229411684111 kscc21( >01.02411125273681252>, ki0 5t op: 5 538oco c21.4>,o.25 ib229411684111 kscc21( >-1.02411125273681252>, ki0 5t o615 5 538oco c21.0>,o.25 ib229411684111 kscc21( >01402411125273681252>, ki0 5t o422 5 538oco c21.0>,o.25 ib229411684111 kscc21( >01402411225273681252>, ki0 5413p: 5 538ococc21.0>,o.25 ib229411684111 kscc21( >-1.02411225273681252>, ki0 5413p: 5 538oco c21.4>,o.25 ib229411684111 kscc21( >01.02411225273681252>, ki0 5t o : 5 538oco c21.0>,o.25 ib229411684111 kscc21( >-1.02411225273681252>, ki0 5-13p: 5 538ococc21.0>,o.25 ib229411684111 kscc21- >01402411225273681252>, ki0 5t op: 5 538ococc21.0>,o.25 ib229411684111 kscc21( >01402411025273681252>, ki0 5413614 5 50 killo-i34>,o.25 ib229411684111 kscc21( >-1.02411025273681252>, ki0 5413p: 5 546.024113.0>,o.25 ib229411684111 kscc21( >01.02411025273681252>, ki0 541301.02411025273681.0>,o.25 ib229411684111 kscc21- >-1.02411025273681252>, ki0 5-13p: 5 546.024111.0>,o.25 ib229411684111 kscc21( >0140241102527-681252>, ki0 5413614 5 50 kil-c21.0>,o.25 ib229411684111 kscc21( >01402-11225273681252>, ki0 5413p: 5 538ococc21.0>,o.25 ib229411684111 kscc21( >-1.02-11225273681252>, ki0 5413p: 1 538ococc21.0>,o.25 ib229411684111 kscc21( >01.02-11225273681252>, ki0 5413p: 5 538ococc21.0>,o.25 ib229411684111 kscc21( >-1.0241122527-681252>, ki0 5413p: 5 538oco-c21.0>,o.25 ib229411684111 kscc21( >0140241122527-681252>, ki0 5413p: 5 538ococc21.8>,o.25 ib229411684111 kscc21( >01402-11125273681252>, ki0 5413422 - 538oco c21.0>,o.25 ib229411684111 kscc21( >46.02( >014024111252>, ki0 5413614 - 538oco c21.0>,o.25 ib229411684111 kscc21( >01.0241112527-681252>, ki0 5-13p: 5 538oco-c21.0>,o.25 ib229411684111 kscc21( >-1.0241112527-681252>, ki0 541346.0241138ococc21.8>,o.25 ib229411684111 kscc21( >0140241112527-681252>, ki0 5413p: 5 538ococc21.0>,o.25 ib229411684111 kscc21( >0140241112527( >-1.0>, ki0 5413p: 5 538ococc21.0>,o.25 ib229411684111 kscc21( >-1.0241112527( >-1.0>, ki0 541346.0241138ococc2000>,o.25 ib229411684111 kscc21( >01.0241112527( >-1.0>, ki0 5t op: 5 538oco c21.0>,o.25 ib229411684111 kscc21( >-1.0241112527368-1.0>, ki0 5t o614 5 538oco c23.0>,o.25 ib229411684111 kscc21( >0140241112527( >-1.0>, ki0 5t o422 5 538oco c21.0>,o.25 ib229411684111 kscc21( >434024112340241126.2>, ki0 5413p: 5 538ococc2000>,o.25 ib229411684111 kscc21( >-1.024112340241126.2>, ki0 5413p: 5 538oco c21.0>,o.25 ib229411684111 kscc21( >01.0241122527368-1.0>, ki0 5t op: 5 538oco c21.0>,o.25 ib229411684111 kscc21( >-1.0241122527368-1.0>, ki0 5t op: 5 538ococc21.0>,o.25 ib229411684111 kscc21( >43402( >-1.02-1126.2>, ki0 5413p: 5 538ococc2i.0>,o.25 ib229411684111 kscc21( >434024110340241126.2>, ki0 5413614 5 50 killo-100>,o.25 ib229411684111 kscc21( >-1.024110340241126.2>, ki0 5413p: 5 546.024113.0>,o.25 ib229411684111 kscc21( >01.024110340241126.2>, ki0 541301.02411034024111.0>,o.25 ib229411684111 kscc21( >-1.0241101.02-1126.2>, ki0 5413p: 5 538ococc21.4>,o.25 ib229411684111 kscc21( >4340241103402-1126.2>, ki0 5413614 5 50 kil-c21.0>,o.25 ib229411684111 kscc21( >43402( >-1.0241126.2>, ki0 5413p: 5 538ococc23.0>,o.25 ib229411684111 kscc21( >-1.02( >-1.0241126.2>, ki0 5413p: - 538ococc21.0>,o.25 ib229411684111 kscc21( >01.0241122527-68-1.0>, ki0 5t op: 5 538ococc21.4>,o.25 ib229411684111 kscc21( >, killo--1.02-1126.2>, ki0 5413p: 5 538oco-c21.0>,o.25 ib229411684111 kscc21( >43402lo--1.02-1126.2>, ki0 5413p: 5 538ococc21.0>,o.25 ib229411684111 kscc21( >43402( >12527( >-1.0>, ki0 5413422 - 538oco c21.0>,o.25 ib229411684111 kscc21( >-1.0241112527-68-1.0>, ki0 5t o614 5 538ococc21.4>,o.25 ib229411684111 kscc21( >01.0241112527-68-1.0>, ki0 5t op: 5 538oco-c21.0>,o.25 ib229411684111 kscc21( >, killo-12527-68-1.0>, ki0 541346.0241138ococc21.0>,o.25 ib229411684111 kscc21( >43402lo-12527-68-1.0>, ki0 5413p: 5 538ococc21.0>,o.25 ib229411684111 kscc21( >43402lo-1252741346.0>, ki0 5413p: 5 538ococc2i.0>,o.25 ib229411684111 kscc21( >-1.024111252736806.0>, ki0 541346.0241138ococc21.0>,o.25 ib229411684111 kscc21( >01.024111252736801.0>, ki0 5t op: 5 538oco-c21.0>,o.25 ib229411684111 kscc21( >-1.024111252736801.0>, ki0 5t o614 5 538ococc21.0>,o.25 ib229411684111 kscc21( >43402( >12527( >01.0>, ki0 5413422 - 538oco c2000>,o.25 ib229411684111 kscc21( >434024111252736806.2>, ki0 5413p: 5 538ococc21.0>,o.25 ib229411684111 kscc21( >-1.024112252736806.2>, ki0 5413p: 5 538oco-c23.0>,o.25 ib229411684111 kscc21( >01.024112252736806.2>, ki0 5t op: 5 538ococc2100>,o.25 ib229411684111 kscc21( >-1.02-111252736806.2>, ki0 5413p: - 538ococc2000>,o.25 ib229411684111 kscc21( >43402-111252736806.2>, ki0 5413p: 5 538ococc21.0>,o.25 ib229411684111 kscc21( >434024110252736806.2>, ki0 5413614 5 50 kil-c23.0>,o.25 ib229411684111 kscc21( >-1.024110252736806.2>, ki0 5413p: 5 50 kil-c21.0>,o.25 ib22941168411108 kscc21( >01.024110340241106.0>, ki0 541346.0241146.0241146.> locomput1.0>0rceggids:lo.25 idensit681888cutoff= 71146.02ff116816x6816x68163 2 1875 5 pes 2 1875 per task)lo.25 i5 pefnc 18cutoff= 35146.02ff116816x6816x68163 2 745 5 pes 2 745 per task)lo.25 i5 pefnc 28cutoff= 35146.02ff116816x6816x68163 2 750 5 pes 2 750 per task)lo.25 i5 pefnc 38cutoff= 35146.02ff116816x6816x68163 2 749 5 pes 2 749 per task)lo.25 i5 pefnc 48cutoff= 35146.02ff116816x6816x68163 2 736 5 pes 2 736 per task)lo.25 i5 pefnc 58cutoff= 35146.02ff116816x6816x68163 2 729 5 pes 2 729 per task)lo.25 i5 pefnc 68cutoff= 35146.02ff116816x6816x68163 2 750 5 pes 2 750 per task)lo.25 i5 pefnc 78cutoff= 35146.02ff116816x6816x68163 2 734 5 pes 2 734 per task)lo.25 i5 pefnc 88cutoff= 35146.02ff116816x6816x68163 2 750 5 pes 2 750 per task)lo.25 i5 pefnc 98cutoff= 35146.02ff116816x6816x68163 2 737 5 pes 2 737 per task)lo.25 i5 pefnc 108cutoff= 35146.02ff116816x6816x68163 2 737 5 pes 2 737 per task)lo.25 i5 pefnc 118cutoff= 35146.02ff116816x6816x68163 2 749 5 pes 2 749 per task)lo.25 i5 pefnc 128cutoff= 35146.02ff116816x6816x68163 2 750 5 pes 2 750 per task)lo.25 i5 pefnc 138cutoff= 35146.02ff116816x6816x68163 2 745 5 pes 2 745 per task)lo.25 i5 pefnc 148cutoff= 35146.02ff116816x6816x68163 2 729 5 pes 2 729 per task)lo.25 i5 pefnc 158cutoff= 35146.02ff116816x6816x68163 2 736 5 pes 2 736 per task)lo.25 i5 pefnc 168cutoff= 35146.02ff116816x6816x68163 2 736 5 pes 2 736 per task)lo.25 i5 pefnc 178cutoff= 35146.02ff116816x6816x68163 2 737 5 pes 2 737 per task)lo.25 i5 pefnc 188cutoff= 35146.02ff116816x6816x68163 2 729 5 pes 2 729 per task)lo.25 i5 pefnc 198cutoff= 35146.02ff116816x6816x68163 2 729 5 pes 2 729 per task)lo.25 i5 pefnc 208cutoff= 35146.02ff116816x6816x68163 2 737 5 pes 2 737 per task)lo.25 i5 pefnc 218cutoff= 35146.02ff116816x6816x68163 2 729 5 pes 2 729 per task)lo.25 i5 pefnc 228cutoff= 35146.02ff116816x6816x68163 2 737 5 pes 2 737 per task)lo.25 i5 pefnc 238cutoff= 35146.02ff116816x6816x68163 2 736 5 pes 2 736 per task)lo.25 i5 pefnc 248cutoff= 35146.02ff116816x6816x68163 2 737 5 pes 2 737 per task)lo.25 i5 pefnc 258cutoff= 35146.02ff116816x6816x68163 2 729 5 pes 2 729 per task)lo.25 i5 pefnc 268cutoff= 35146.02ff116816x6816x68163 2 750 5 pes 2 750 per task)lo.25 i5 pefnc 278cutoff= 35146.02ff116816x6816x68163 2 734 5 pes 2 734 per task)lo.25 i5 pefnc 288cutoff= 35146.02ff116816x6816x68163 2 750 5 pes 2 750 per task)lo.25 i5 pefnc 298cutoff= 35146.02ff116816x6816x68163 2 737 5 pes 2 737 per task)lo.25 i5 pefnc 308cutoff= 35146.02ff116816x6816x68163 2 737 5 pes 2 737 per task)lo.25 i5 pefnc 318cutoff= 35146.02ff116816x6816x68163 2 734 5 pes 2 734 per task)lo.25 i5 pefnc 328cutoff= 35146.02ff116816x6816x68163 2 733 5 pes 2 733 per task)lo.25 i5 pefnc 338cutoff= 35146.02ff116816x6816x68163 2 726 5 pes 2 726 per task)lo.25 i5 pefnc 348cutoff= 35146.02ff116816x6816x68163 2 750 5 pes 2 750 per task)lo.25 i5 pefnc 358cutoff= 35146.02ff116816x6816x68163 2 729 5 pes 2 729 per task)lo.25 i5 pefnc 368cutoff= 35146.02ff116816x6816x68163 2 750 5 pes 2 750 per task)lo.25 i5 pefnc 378cutoff= 35146.02ff116816x6816x68163 2 726 5 pes 2 726 per task)lo.25 i5 pefnc 388cutoff= 35146.02ff116816x6816x68163 2 733 5 pes 2 733 per task)lo.25 i5 pefnc 398cutoff= 35146.02ff116816x6816x68163 2 734 5 pes 2 734 per task)lo.25 i5 pefnc 408cutoff= 35146.02ff116816x6816x68163 2 729 5 pes 2 729 per task)lo.25 i5 pefnc 418cutoff= 35146.02ff116816x6816x68163 2 737 5 pes 2 737 per task)lo.25 i5 pefnc 428cutoff= 35146.02ff116816x6816x68163 2 750 5 pes 2 750 per task)lo.25 i5 pefnc 438cutoff= 35146.02ff116816x6816x68163 2 734 5 pes 2 734 per task)lo.25 i5 pefnc 448cutoff= 35146.02ff116816x6816x68163 2 750 5 pes 2 750 per task)lo.25 i5 pefnc 458cutoff= 35146.02ff116816x6816x68163 2 737 5 pes 2 737 per task)lo.25 i5 pefnc 468cutoff= 35146.02ff116816x6816x68163 2 737 5 pes 2 737 per task)lo.25 i5 pefnc 478cutoff= 35146.02ff116816x6816x68163 2 729 5 pes 2 729 per task)lo.25 i5 pefnc 488cutoff= 35146.02ff116816x6816x68163 2 729 5 pes 2 729 per task)lo.25 i5 pefnc 498cutoff= 35146.02ff116816x6816x68163 2 737 5 pes 2 737 per task)lo.25 i5 pefnc 508cutoff= 35146.02ff116816x6816x68163 2 736 5 pes 2 736 per task)lo.25 i5 pefnc 518cutoff= 35146.02ff116816x6816x68163 2 749 5 pes 2 749 per task)lo.25 i5 pefnc 528cutoff= 35146.02ff116816x6816x68163 2 750 5 pes 2 750 per task)lo.25 i5 pefnc 538cutoff= 35146.02ff116816x6816x68163 2 745 5 pes 2 745 per task)lo.25 i5 pefnc 548cutoff= 35146.02ff116816x6816x68163 2 729 5 pes 2 729 per task)lo.25 i5 pefnc 558cutoff= 35146.02ff116816x6816x68163 2 736 5 pes 2 736 per task)lo.25 i5 pefnc 568cutoff= 35146.02ff116816x6816x68163 2 750 5 pes 2 750 per task)lo.25 i5 pefnc 578cutoff= 35146.02ff116816x6816x68163 2 726 5 pes 2 726 per task)lo.25 i5 pefnc 588cutoff= 35146.02ff116816x6816x68163 2 733 5 pes 2 733 per task)lo.25 i5 pefnc 598cutoff= 35146.02ff116816x6816x68163 2 734 5 pes 2 734 per task)lo.25 i5 pefnc 608cutoff= 35146.02ff116816x6816x68163 2 729 5 pes 2 729 per task)lo.25 i5 pefnc 618cutoff= 35146.02ff116816x6816x68163 2 745 5 pes 2 745 per task)lo.25 i5 pefnc 628cutoff= 35146.02ff116816x6816x68163 2 733 5 pes 2 733 per task)lo.25 i5 pefnc 638cutoff= 35146.02ff116816x6816x68163 2 725 5 pes 2 725 per task)l technisy5cp=1.0t1fps:lo.25 itcc5.80cc=o.25 i5.80.25 ificticious.massf 434....ilo.25 itolerance=s100E516 (.25956) 0s100E516 (densit6)lo.25 imaximum itera.0>0s =o.25146.0(.2514 in25925146 out592) 01 =e.259568c occ=1.0>0 = lo.25 illouffffffff n lmbfgs igern lmbfgs itera.0>0 ffffffffloooooN ENDITERATION 40241317 58 4102.0 2713154 c=1.0>0 o.25iter 33forceeeeeE25956818888 88DeltaE8888 88DeltaRhoolo.25333333333333333333333333333333333333333333333333333333lo.25 i10uuu5is21(13655168142uuu5is22788l217 413609990216lo.25 i20uuu5is21(13655178142uuu5is81935l218 41319767221ilo.***itolerance ok.o.25itera.0>0 terc1o24ed.loooooN ENDITERATION END31777 58 4102.0 2713155 c=1.0>0 lo.25 illoufffffffffffff csummary of results ffffffffffffffffflo1 numbfp of electr>0s: . 435upf 0 4..546.02downf 0 4..546.0(rey5cspace)1 3forcee re.2595681886895is21(13655178142u3 25is57023l141/0>0) 3force00010>00 y5141is1364132965l141l3 2 6834103l145/electr>0) 3forcee re.25956818868941345 egy4207214553 2( >-39..2145/electr>0) exc-corrre.2595681886895is3586267023l141u3 25is896572145/electr>0) 3forcee re.2595681886895is22902384308142u3 25is64512l141/0>0) K.S. kinetice.2595686894138242059302l14253 2( >-06052141/electr>0) K.S. V_lre.2595681886895is25503208958142u3 25is387582141/electr>0) K.S. V_nle.2595681886895is2028674744l14565 l-c2357175212/electr>0) K.S. V_Hfore.25956815141is1912egy841l14253 2( >478..2145/electr>0) K.S. V_xce.2595681886895is4675863610l141u3 25is116902141/electr>0) K.S. V_soe.2595681886894130000000000214553 2( >000002145/electr>0) Vi Coeffici6nt 86895is2228804541l142768is, egy-803860638occ21.0> 4.223-b22941168is, egy, 50393270cc21( >014024111252736846. occ=1.0>0 illo.25 illoui0 5413p: 5 538oco 023.0>,0.00010>0615 k 94335is k 4046592214553 11s, 20. 0054534668is, egy-803860638occ21.0> 4E823-b22941168is, egy, 1460749 402413434024111252736846. occ=1.0>0 illo.25 illoui0 541346.0241138oco c21.0>,0.00010>00 k 95845is k 83646214553 293432011E+0,b32030225is k 3 9659214553 202952011E+0,b32030225is k 1777353l14565 24.83682.30>0054534625is k 145670600000 -0402964011E+-5014569768is, egy-803860638occ21.0> 2EE6E-b22941168is, egy, 1344556 402413434024111252736846. occ=1.0>0 illo.25 illoui0 5t op: 5 538oco c21.4>,0.00010>0 illou9 9325is k 09394l14565 l7s64519.7 >0018537605is k 3807481l14565 l7s64082.30>0054534605is5 515 e547214553 24s24682.30>0054534625is k 7983166521253 t2**721 0380-b22941168is, egy-80385027to 402413 1.36500(01 10510eV) occ, 5497354 cc21( >-1.024111252736846. occ=1.0>0 illo.25 illoui0 5t o615 5 538oco c21.0>,0.00010>0 illou9 9325is k 90123739600 -027s896011E+0,b32030225is k 1750801214553 24s764011E+-5014569725is k 5649184521253 412192011E+-5014569725is k 3478613521253 413442011E+0,b32030268is, egy-80385027to 402413 1.51>-b22941168is, egyl7 1344551 497( >0140241112527368125 occ=1.0>0 illo.25 illoui0 5t o422 5 538oco c21.0>,0.00010>0615 k 94335is k 61 3522214553 29377519.7 >0018537605is k 266904939600 -027s2620>0615 50694911is5 53077724521253 412382011E+0,b32030225is-c21.66269021253 t1.482011E+0,b32030268is, egy-80385027to 402413 4E823-b22941168is, egy, 1460745 402413434024111252736846. occ=1.0>0 illo.25 illoui0 5413p: 5 538ococc21.0>,0.00010>00 k 95845is k 8361739600 -029343382.30>0054534645is k 3289639214553 202952011E+0,b32030225is k 1777350l14565 24.83682.30>0054534625is k 145671200000 -0402964011E+-5014569768is, egy-803860638occ21.0> =E36 wet to egy-0223e5501 40241346.024111252736846. occ=1.0>0 illo.25 illoui0 5413p: 5 538oco c21.4>,0.00010>0 illou9 9325is k 85094214553 11s66082.30>0054534605is5 5279500939600 -027s606011E+0,b32030225is k 245688739600 -026268682.30>0054534625is k 185361350000 -0451444011E+-5014569768is, egy-803860638occ21.0> 8.75>-b22941168is, egy-2.25323e6 40241346.0241112527368125 occ=1.0>0 illo.25 illoui0 5t o : 5 538oco c21.0>,0.00010>00 k 95845is k 8171939600 -0293432011E+0,b32030225is k 3289064214553 20295082.30>0054534605is5 51778951214553 24s84182.30>0054534625is k 145604139600 -04029621 0380-b22941168is, egy-80385027to 402413 6.6591112527368is, egy, 223e5501 460( >-1.0241122527368125 occ=1.0>0 illo.25 illoui0 5t op: 5 538ococc21.0>,0.00010>0 illou9 9325is k 645984l14565 l7s20082.30>0054534605is5 519 856539600 -025 24382.30>0054534645is k 1289514l14565 l3530519.7 >0018537605is-683418247221253 t1349082.30>0054534668is, egy-803860638occ21.0>11.36500(01 10510eV) occ, 1460745- 402- >0140241122527368125 occ=1.0>0 illo.25 illoui0 5t op: 5 538ococc21.0>,0.00010>0 illou9 9325is k 64603200000 -0l7s20082.30>0054534605is5 519 8389214553 25 242011E+0,b32030225is k 1 90799l14565 l35312011E+0,b32030225is-c23431622221253 t13494011E+-5014569768is, egy-803860638occ21.0>12EE6E-b22941168is, egy, 1344551 402413434024111252736846. occ=1.0>0 illo.25 illoui0 5413614 5 50 killo-i34>,0.00010>0 illou9 9325is k 09434814565 l7s64519.7 >0018537605is k 3807489l14565 l7s64082.30>0054534605is5 515 e515214553 24s24682.30>0054534625is k 7983347221253 t2**721 0380-b22941168is, egy-80385027to 40241318.75>-b22941168is, egy-2.25323e5 40241346.024111252736846. occ=1.0>0 illo.25 illoui0 5413p: 5 546.024113.0>,0.00010>00 k 95845is k 8173100000 -0293432011E+0,b32030225is k 3289033214553 20295082.30>0054534605is5 51778971214553 24s84182.30>0054534625is k 1456053l14565 4029621 0380-b22941168is, egy-80385027to 40241312EE6E-b22941168is, egy, 1344556 402413434024111252736846. occ=1.0>0 illo.25 illoui0 541343402411125273681.0>,0.00010>0 illou9 9325is k 4045051214553 11s,32011E+0,b32030225is k 404.664214553 11s,06011E+0,b32030225is k 7998396221253 42**7682.30>0054534625is k 1339993l14565 40264682.30>0054534668is, egy-80385027to 40241311.36500(01 10510eV) occ, 5497354 cc21( >-1.024111252736846. occ=1.0>0 illo.25 illoui0 5-13p: 5 546.024111.0>,0.00010>0615 k 94335is k 61 201939600 -0293774011E+-5014569725is k 38o791039600 -027s26082.30>0054534605is5 55,76438521253 41238182.30>0054534625is k 5442542021253 t1.48182.30>0054534668is, egy-80385027to 40241311.51>-b22941168is, egyl7 1344551 4974134340241112527-6846. occ=1.0>0 illo.25 illoui0 5413614 5 50 kil-c21.0>,0.00010>0 illou9 9325is k 90000539600 -027s8920. 0018537605is k 3495204521253 41345182.30>0054534668is, egy-80385027to 40241314E823-b22941168is, egy, 1460745 40241343402-111252736846. occ=1.0>0 illo.25 illoui0 5413p: 5 538ococc21.0>,0.00010>0 illou9 9325is k 90127739600 -027s896011E+0,b32030225is k 1750803214553 24s764011E+-5014569725is k 5649028521253 412192011E+-5014569725is k 3478319521253 413442011E+0,b32030268is, egy-80385027to 4024131=E36 wet to egy-0223e5501 40241346.02-111252736846. occ=1.0>0 illo.25 illoui0 5413p: 1 538ococc21.0>,0.00010>0 illou9 9325is k 645968l14565 l7s20082.30>0054534605is5 519 858739600 -025 24382.30>0054534645is k 128953200000 -0l3530519.7 >0018537605is-683418513521253 t1349082.30>0054534668is, egy-803860638occ21.0>18.75>-b22941168is, egy-2.25323e6 40241346.02-111252736846. occ=1.0>0 illo.25 illoui0 5413p: 5 538ococc21.0>,0.00010>0615 k 94335is k 61 199939600 -0293774011E+-5014569725is k 38o7933214553 27s26082.30>0054534605is5 55,76558521253 41238182.30>0054534625is k 5442647221253 t1.48182.30>0054534668is, egy-80385027to 40241316.6591112527368is, egy, 223e5501 46041346.0241112527-6846. occ=1.0>0 illo.25 illoui0 5413p: 5 538oco-c21.0>,0.00010>0615 k 94335is k 61 255739600 -0293776011E+0,b32030225is k 28o7640214553 27s25519.7 >0018537605is k 5080232521253 412382011E+0,b32030225is-c21.4 206221253 t1.48382.30>0054534668is, egy-80385027to 40241321.36500(01 10510eV) occ, 1460745- 4024134340241112527-6846. occ=1.0>0 illo.25 illoui0 5413p: 5 538ococc21.8>,0.00010>0 illou9 9325is k 646011l14565 l7s20082.30>0054534605is5 519 843939600 -025 24382.30>0054534645is k 1290786l14565 l35312011E+0,b32030225is-c23431232521253 t13494011E+-5014569768is, egy-803860638occ21.0>22EE6E-b22941168is, egy, 1344551 40241343402( >01402411125 occ=1.0>0 illo.25 illoui0 5413422 - 538oco c21.0>,0.00010>0615 k 94335is k 61 355139600 -029377519.7 >0018537605is k 2669021l14565 l7s2620>0615 50694911is5 53077664221253 412382011E+0,b32030225is-c21.66279021253 t1.482011E+0,b32030268is, egy-80385027to 40241328.75>-b22941168is, egy-2.25323e5 40241346.02( >01402411125 occ=1.0>0 illo.25 illoui0 5413614 - 538oco c21.0>,0.00010>0 illou9 9325is k 64604939600 -027s20082.30>0054534605is5 519 8364214553 25 242011E+0,b32030225is k 1 90804l14565 l35312011E+0,b32030225is-c23431583521253 t13494011E+-5014569768is, egy-803860638occ21.0>22EE6E-b22941168is, egy, 1344556 4024134340241112527-6846. occ=1.0>0 illo.25 illoui0 5t op: 5 538oco-c21.0>,0.00010>0 illou9 9325is k 899994l14565 l7s8920. 0018537605is k 3495209521253 41345182.30>0054534668is, egy-80385027to 40241321.36500(01 10510eV) occ, 5497354 cc214112252736812527-6846. occ=1.0>0 illo.25 illoui0 541346.0241138ococc21.8>,0.00010>0 illou9 9325is k 646020l14565 l7s20082.30>0054534605is5 519 843039600 -025 24382.30>0054534645is k 1290790l14565 l35312011E+0,b32030225is-c23431109521253 t13494011E+-5014569768is, egy-803860638occ21.0>21.51>-b22941168is, egyl7 1344551 4974134340241112527-6846. occ=1.0>0 illo.25 illoui0 5413p: 5 538ococc21.0>,0.00010>0615 k 94335is k 61 342439600 -029377382.30>0054534645is k 2669141l14565 l7s2620>0615 50694911is5 53077873521253 412382011E+0,b32030225is-c21.66170021253 t1.482011E+0,b32030268is, egy-80385027to 40241324E823-b22941168is, egy, 1460745 4024134340241143402411125 occ=1.0>0 illo.25 illoui0 5413p: 5 538ococc21.0>,0.00010>00 k 95845is k 83542214553 293432011E+0,b32030225is k 3 9711l14565 l02952011E+0,b32030225is k 1777378214553 24s892011E+-5014569725is k 1456688l14565 402964011E+-5014569768is, egy-803860638occ21.0>2=E36 wet to egy-0223e5501 40241346.0241143402411125 occ=1.0>0 illo.25 illoui0 541346.0241138oco 1146.> lo00010>0 illou9 9325is k 85202214553 11s66182.30>0054534605is5 52794890l14565 l7s60519.7 >0018537605is k 345686739600 -026268682.30>0054534625is k 1853622214553 451444011E+-5014569768is, egy-803860638occ21.0>28.75>-b22941168is, egy-2.25323e6 40241346.0241143402411125 occ=1.0>0 illo.25 illoui0 5t op: 5 538oco c21.0>,0.00010>00 k 95845is k 81756214553 293432011E+0,b32030225is k 3289058l14565 l0295082.30>0054534605is5 51778942214553 24s84182.30>0054534625is k 1456085l14565 4029621 0380-b22941168is, egy-80385027to 40241326.6591112527368is, egy, 223e5501 460( >-1.0241143402411125 occ=1.0>0 illo.25 illoui0 5t o614 5 538oco c23.0>,0.00010>0 illou9 9325is k 645958l14565 l7s20082.30>0054534605is5 519 861439600 -025 24382.30>0054534645is k 128961800000 -0l3530519.7 >0018537605is-683418966521253 t1349082.30>0054534668is, egy-803860638occ21.0>31.36500(01 10510eV) occ, 1460745- 402- >0140241143402411125 occ=1.0>0 illo.25 illoui0 5t o422 5 538oco c21.0>,0.00010>0 illou9 9325is k 646071l14565 l7s20082.30>0054534605is5 519 835139600 -025 242011E+0,b32030225is k 1 9081800000 -0l353131 0380-b229411 25is3431119521253 t13494011E+-5014569768is, egy-803860638occ21.0>32EE6E-b22941168is, egy, 1344551 4024134340241123402411125 occ=1.0>0 illo.25 illoui0 5413p: 5 538ococc2000>,lo00010>0 illou9 9325is k 8517739600 -011s66182.30>0054534605is5 52794917l14565 l7s60519.7 >0018537605is k 345687339600 -026268682.30>0054534625is k 1853621214553 451444011E+-5014569768is, egy-803860638occ21.0>38.75>-b22941168is, egy-2.25323e5 40241346.0241123402411125 occ=1.0>0 illo.25 illoui0 5413p: 5 538oco c21.0>,lo00010>0 illou9 9325is k 53344939600 -012 6011E+0,b32030225is k 53337239600 -012 6011E+0,b32030225is k 3222690l14565 l8s76519.7 >0018537605is-68256063 48cutoff= 5014569725is k 564x68== 402- >014024114340241112520-5014569721c6s121 48lo.25 il - error(before9385s5 519 861439600o.25 il 82318or(before9384036846. occ=1.0>0 ill 823forr(before938405 519 861439600o.25-010>0241343402-112255736846. occ=1.0 -012 6011E+0,b32030225is k 7998396221253 42**7682.30>0054534625is k 133999 48cutoff= 5014569725is k 564x68== 402- >05027to 402413 4E823-b22941168is, egy, 1460745 4025 346.0241143402 k 899994l14565 l7s89.25 27loui0 5413p: 5 538ococc21.0>,0.00010>594 k 95845is k 83542214553 2934320577+0,b32030225is k 1751564214553 24s766011E+0,b32030225is 3 1290790l14565 l35312011E+0,b32030225is-c2343is k 133-3 451444011E+-5014569768is, egy-803822527368-1.0>, ki0 5t12527368is, egy, 223e5501 46068346.0241143427-6846. occ=1.0>0 illo.25 0>014024114340 5 538oco-c21.0>,0.00010>0115 k 94335is k 61 355139600 -0293775499 illou9 9225is k 28o7640214553 27s25519.7 >0018537605is 353077873521253 412382011E+0,b32030225is-c21.66170214553 451444011E+-5014569768is, egy-8038-1.02-1126.2>, ki0 5422941168is, egy-2.25323e6 40246346.024111252736846. occ=1.0>0 illo.25 27loui0 5413p: 5 538oco c21.0>,0.00010>0illoui0 5t opis k 81756214553 293432011E80,b32030225is k 3289058l14565 l0295082.30>0054534605is53 1777378214553 24s892011E+-5014569725is k 1456680214553 451444011E+-5014569768is, egy-80380340241126.2>, ki0 545014569721c6s121 48lo.25 il - er >-1.024119385s5 519 861439600o.25 il 823216r(before9384036846. occ=1.0>0 ill 823fo7r(before938405 519 861439600o.25-010>0248243402-112255736846. occ=1.0 -012 6011E+0,b32030225is k 345686739600 -026268682.30>0054534625is k 1853620214553 451444011E+-5014569768is, egy-8038k 1853620214553 823-b22941168is, egy, 1460745 o.223orr(before93p: 5 538ococc21.0>,0.00o.223134340241193p: 5 538ococc21.0>,0.000104725illou9 9325i7 k 899994l14565 l2 601- >01402411225is k 3289058l14565 l0295082.30>0054534605is5355,76558521253 41238182.30>0054534625is k 5442640 133-3 451444011E+-5014569768is, egy-80380340241126.2>, ki0 5422941168is, egy, 1344551 4047E+0,b320301252736846. occ=1.0>0 illo.25765loui0 5413p: -6846. occ=1.0>0 illo2014E80,b32030325is36846. occ=1.0>0 1s6618241343402411605is k 3289058l14565 l0295082.30>0054534605is54 5080232521253 412382011E+0,b32030225is-c21.4 200 133-3 451444011E+-5014569768is, egy-803801.02-1126.2>, ki0 54(01 10510eV) occ, 5497354 cc21(0 k 95895i7 k 899994l14565 lillo.2596lloui0 5413p: 5 538ococc21.0>,0.00010>330>0054534335is k 61 199939600 -029377409.7 >0018537625is k 38o7933214553 27s26082.30>0054534605is54 1290786l14565 l35312011E+0,b32030225is-c23431231214553 451444011E+-5014569768is, egy-803803402-1126.2>, ki0 5412527368is, egy, 223e5501 460(4>-1.0241143402411125 occ=1.0>0 illo.25 2lloui0 5t o614 5 538oco c23.0>,0.00010>0 illou9 9325is k 645984l14565 l7s20089d, . 054534605is5 519 861439600 -025 24382.30>0054534645is 453077664221253 412382011E+0,b32030225is-c21.66279521253 t13494011E+-5014569768is, egy-803860638- 402413 4E823-b22941168is, egy, 1460745 40290046.0241143402 k 899994l14565 l7s89.25 07loui0 5413p: 5 538ococc21.0>,0.00010>5illoui0 54145is k 83542214553 293432057910,b32030225is k 1751564214553 24s766011E+0,b32030225is 4 3222690l14565 l8s76519.7 >0018537605is-68256063 48-3 451444011E+-5014569768is, egy-8 >01402411434024, ki0 5422941168is, egy, 1344551 40476+0,b320301252736846. occ=1.0>0 illo.25777loui0 5413p: -6846. occ=1.0>0 illo20150>01402411425is k 899994l14565 l2 618200343402411605is k 3289058l14565 l0295082.30>0054534605is54 56391 3521253 41219519.7 >0018537605is k 349520k 133-3 451444011E+-5014569768is, egy-803822527-68-1.0>, ki0 5t22941168is, egy, 1460745 40272946.0241143402 k 899994l14565 l7s89.25 85loui0 5413p: 5 538ococc21.0>,0.00010>627loui0 54145is k 83542214553 293432057230,b32030225is k 1751564214553 24s766011E+0,b32030225is 4 1290790l14565 l35312011E+0,b32030225is-c2343110k 133-3 451444011E+-5014569768is, egy-8038-1.02-1126.2>, ki0 54(01 10510eV) occ, 1460745- 402413-1.0241143402411125 occ=1.0>0 illo.25536loui0 5t o614 5 538oco c23.0>,0.00010>52 illou9 9325is k 645958l14565 l7s20087830>0054534605is5 519 861439600 -025 24382.30>0054534645is 4 5639268521253 41219519.7 >0018537605is k 3495208l14565 402964011E+-5014569768is, egy-8038-1.02-1126.2>, ki0 54(01 10510eV) occ, 1460745- 402- 7-1.0241143402411125 occ=1.0>0 illo.2533lloui0 5t op: 5 538oco c21.0>,0.00010>0 illou9 9325is k 646071l14565 l7s2008241340054534605is5 519 835139600 -025 242011E+0,b32030225is 4 1777378214553 24s892011E+-5014569725is k 1456085l145-3 451444011E+-5014569768is, egy-8 >012527( >-1.0>, ki0 54(01 10510eV) occ, 5497354 cc217230,b3203043427-6846. occ=1.0>0 illo.255 >-1.024112252 5 538oco-c21.0>,0.0001799395 k 94335is k 61 355139600 -0293775501E+0llou9 9225is k 28o7640214553 27s25519.7 >0018537605is 4 345686739600 -026268682.30>0054534625is k 18536222145-3 451444011E+-5014569768is, egy-8 >012527-68-1.0>, ki0 5t(01 10510eV) occ, 5497354 cc21(39 k 95895i7 k 899994l14565 lillo.25998loui0 5413p: 5 538ococc21.0>,0.00010>15l3 54534335is k 61 199939600 -02937740941+-5014569725is k 38o7933214553 27s26082.30>0054534605is5455,76558521253 41238182.30>0054534625is k 54426422145-3 451444011E+-5014569768is, egy-8is k 185362-1.0>, ki0 5t(01 10510eV) occ, 1460745- 402-07-1.0241143402411125 occ=1.0>0 illo.2554lloui0 5413p: 5 538ococc21.8>,0.00010>550illou9 9325is k 645958l14565 l7s20088010>0054534605is5 519 861439600 -025 24382.30>0054534645is 5 5080232521253 412382011E+0,b32030225is-c21.4 2022145-3 451444011E+-5014569768is, egy-8is 12527-68-1.0>, ki0 5422941168is, egy, 1460745 402598loui0 5413p2736846. occ=1.0>0 illo.25 illoui0 5t op: 5 538ococc21.0>,0.00010>571illou9 9325is k 90127739600 -027s8960968+0,b32030225is k 1750803214553 24s764011E+-5014569725is 50000214553 2( >000002145/electr>0) Vi Coeffici6nt 80451444011E+-5014569768is, egy-8is 12527-68-1.0>, ki0 5t12527368is, egy, 223e5501 402253434024111252736846. occ=1.0>0 illo.25 784340241112527 5 50 killo-i34>,0.00010>64lloui0 5t op: 5 538oco c21.0>,07s6451: l3 54534605is k 3807489l14565 l7s64082.30>0054534605is55 7986367221253 42**731 0380-b229411 25is1341389214553 0451444011E+-5014569768is, egy-8is k 185362-1.0>, k823-b22941168is, egy, 1460745 40172946.024114340236846. occ=1.0>0 illo.251illoui0 5t o : 5 538oco c21.0>,0.00010>86 k 95845is k 8171939600 -0293432011E+0,b32030225is k 3289058l14565 l0295082.30>0054534605is55 1777353l14565 24.83682.30>0054534625is k 145670600000 -0451444011E+-5014569768is, egy-8 >012527-68-1.0>, k223-b22941168is, egy, 50393270cc22413434024111252736846. occ=1.0>0 illo.25813-1.024111252736846. occ=1.0>0 ill5997871illou9 9325is k 4045051214553 11s,326005+0,b320302256s k 1750803214553 24s764011E+-5014569725is 5515 e547214553 24s24682.30>0054534625is k 7983166521253 0451444011E+-5014569768is, egy-8 >01252736801.0>, ki0 5t22941168is, egy-2.25323e6 402485loui0 541252736846. occ=1.0>0 illo.28065loui0 5413p: 5 538ococc21.0>,0.00010>8815 k 94335is k 61 355139600 -02937754380 >0018537625is k 38o7933214553 27s26082.30>0054534605is55 1290790l14565 l35312011E+0,b32030225is-c2343is 9214553 0451444011E+-5014569768is, egy-8is 1252736801.0>, ki0 5t22941168is, egy, 1344556 402480loui0 5413p27-6846. occ=1.0>0 illo.25 1lloui0 5413p: 5 538oco-c21.0>,0.000140694illou9 9325is k 899994l14565 l7s8920.05+0,b k424605is k 1751564214553 24s766011E+0,b32030225is 553077724521253 412382011E+0,b32030225is-c21.66269021253 0451444011E+-5014569768is, egy-8is 12527( >01.0>, ki0 5422941168is, egy, 1460745 40172246.024114340236846. occ=1.0>0 illo.251i5loui0 5t o : 5 538oco c21.0>,0.00010>870 k 95845is k 8171939600 -0293432011 >-1.02411225is k 3289058l14565 l0295082.30>0054534605is55 1777350l14565 24.83682.30>0054534625is k 145671200000 -0451444011E+-5014569768is, egy-8is 1252736806.2>, ki0 545014569721c6s121 48lo.25 il - e illoui0 549385s5 519 861439600o.25 il 823087r(before93840 5 538ococc21.0>,0.000823forr(before938405 519 861439600o.25-010>0246243402-112255736846. occ=1.0 -012 6011E+0,b32030225is 5 245688739600 -026268682.30>0054534625is k 185361350000 -0451444011E+-5014569768is, egy-8 >02252736806.2>, ki0 5422941168is, egy, 1460745 o.2245lloui0 5413p: 36846. occ=1.0>0 illo.223E+0,b3203093p: 5 538ococc21.0>,0.000104636loui0 5t 25i7 k 899994l14565 l2 601-1343402411225is k 3289058l14565 l0295082.30>0054534605is5555,76558521253 41238182.30>0054534625is k 544-269021253 0451444011E+-5014569768is, egy-8is 12527- 402413 4Ei0 5t22941168is, egy, 1344556 404703434024112340 5 538oco-c21.0>,0.00o.258E+0,b3203013p: -6846. occ=1.0>0 illo20151343402411125is k 899994l14565 l2 6182040>0054534605is k 3289058l14565 l0295082.30>0054534605is56 5080232521253 412382011E+0,b32030225is-c21.4-269021253 0451444011E+-5014569768is, egy-8is 1252736806.2>, ki0 5422941168is, egy-2.25323e6 402477loui0 541252736846. occ=1.0>0 illo.28052loui0 5413p: 5 538ococc21.0>,0.00010>8975 k 94335is k 61 355139600 -029377543660>0018537625is k 38o7933214553 27s26082.30>0054534605is56 1 90799l14565 l35312011E+0,b32030225is-c23431622221253 0451444011E+-5014569768is, egy-8is 1252736806.2>, ki0 5422941168is, egy, 50393270cc22463434024111252736846. occ=1.0>0 illo.25i7 434024111252702411125273681.0>,0.000107930>0054534325is k 4045051214553 11s,326004lloui0 5t225is k 404.664214553 11s,06011E+0,b32030225is 6515 e515214553 24s24682.30>0054534625is k 7983347221253 0451444011E+-5014569768is, egy-8is 12527-6806.2>, ki0 5422941168is, egy, 1460745 o.224334340241193p: 5 538ococc21.0>,0.00o.223E70,b3203093p: 5 538ococc21.0>,0.000104653loui0 5t 25i7 k 899994l14565 l2 601-1343402411225is k 3289058l14565 l0295082.30>0054534605is56 1777353l14565 2410>082.30>0054534625is k 1853620214553 0451444011E+-5014569768is, egy-8is k 1853620214553 0451422941168is, egy, 1460745 50: 2946.02411125i736846. occ=1.0>0 ill50:596046.02411125i7 5 538oco-c21.0>,0.0000:583946.02411125i7 5 538oco-c21.0>,02 942625illou9 9-852736846. occ=1.0 T 4..5BAND53 2( >47ffffffffflo1 numbfp ranc== S7131Conta136096.0(.25N ENficti3 045555555555555illo0ENfs, egcti3 045555555555555illo0ENENENWriting Crys4..lographic Inform096.0(File:./perm5/diamondfcc555.opt.cif.0>,- cell not shifted (nwpw:cif_shift_cell .false.5is3output psi filename:./perm5/diamondfcc.movecsranc= Timing 25N cputc 6131seconds.0>prologu55177582141/61i5.2595 80cc131loop177582141/136622595 80epilogu551775821413 1l4lloui of results7758214131045llou5 80cputc /38cu58214143716340054444444(44444426 eval.25956)s,44444411 linesearchesleraTc 63pis11doing of results7777738cu 80FFTs 5821417350 i005446 43034ill515 dot products 582141/e25 5illou1417.0595ill515 geodesic 582141182>0) 3fo1417273 ill515 ffm_dgemm 582141555555illo2141555555illo15 fmf_dgemm 582141555555illo2141555555illo15 m_diag kilize 582141555555illo2141555555illo15 >,- m_tredq 582141555555illo2141555555illo15 >,- m_getdiags 582141555555illo2141555555illo15 >,- m_tqliq 582141555555illo2141555555illo15 >,- m_3l1srt 582141555555illo2141555555illo15 exchange 5l14e25956) 582141892.30>0054 s20082.3ill515 lo per seudopotis1ials 582141119 ,0.25 i2JOB COMPLET5517878142uuu5is81935l218 41319767221i Line search:5.0>,0.38cuto0000 grad=-9.4Dt1fphess= 3.0Dt1453 2( illou-125flo1 n mode=bracket ENDew.38cuto00333333333333333333333predicted 3 2( illou-125flo725 69768is, e.25iter 33forceeeeeS8cus k 12895is, e.25iter 33 569768is, eeeeeeeeeeeeeeeeGeometry "geometry" -> "geometry"69768is, eeeeeeeeeeeeeeee02.0 2713154 c=1.0>0 o.25iter 33 Output coord36099s6131angstroms (s pee by4335825 25989 of convert of a.u.5i5697Nombfgs igTag C21(ge XeeeeeeeeeeeeeeYeeeeeeeeeeeeeeZ e02.0e02.0 2713154 c= 2713154 c= 2713154 c=4 c= 2713154 c=4 c= 2713154 c=4 c=697681 Cs, eeeeeeeeeeeeeeee615555eeeee3 04555555eeeee3 04555555eeeee3 04555555697682 Cs, eeeeeeeeeeeeeeee615555eeeee3 722311E8eeeee1 6116445eeeee3 514787333369768isLattice Ptask)lo.2369768is=1.0>0 o.25iter 3 569768islattice vectors 131angstroms (s pee by4335825 25989 of convert of a.u.5i56977777a1gy-8i25i2413 1 6.0>, ki01 5413614 a2gy-8is k 1-8i2550.0>, ki01 5413614 a3gy-8is 12313 1 6.0>,25is 5413614 atoff= 3i2550.0b=ff= 3i2550.0ctoff= 3i2550.413614 alpha=s555.958 beta=s555.958 gamma=s555.959413614 omegatoff=1251i56977777recipro perlattice vectors 131a.u.i56977777b1gy-8i25is 0>, ki08eee3 045 5413614 b2gy-8is k 18531p: 0eee3 045 5413614 b3gy-8 >0543-8 >0543-831p629 541413614 Atomic Mass369768is=1.0>0 o.3 569768isCs, eeeeeeeeeeeee93p55555569 569768is, e**********************************************************69768is, e*s, eeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeee*69768is, e*s, eeeeeeeeeeeeeeeNWPW5BAND5C6 (.25956) eeeeeeeeeeeeeee*69768is, e*s, eeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeee*69768is, e*s,[(.25 imaximum ite/Stiefel manifold implemis15956))]ee*69768is, e*s, eeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeee*69768is, e*s,,,,,,,,[7NorthWest C2emistry implemis15956) ]eeeeeeeee*69768is, e*s,,,,,,,,eeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeee*69768is, e*s,,,,,,,,,,,,,,,vers56) #2510eee31/31/b30.eeeeeeeeeeeeee*69768is, e*s,,,,,,,,,,,,,,,eeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeee*69768is, e*s,Ar seudopotis1ial plane-816x band structure programeee*69768is, e*s,with l0295082.30>00sampling for optimizing crys4..s,4*69768is, e*s,slabs,4and polymers.oooovelopmaxby4Eric J. Bylaskaeeee*69768is, e*s,, Edoardo Apra,4and Patrick Nicholsmbfgs igern eeeeeee*69768is, e*s,,,,,,,,,,,,,,,eeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeee*69768is, e**********************************************************69768i25 i2JOB e.259568888888142uuu5is81935l218 41319767221i oooN ENDITERATIO 13put dataoooooN ENDITERATIOTERATION l029ioun Z0>00Vectors do not match! 569 seudopotis1ial is not 5l14ectly form09ted: C.cpp,,,,,eeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeee 569 seudopotis1ial is not 5l14ectly form09ted o.baaxbl029ioun 30>0: C.cpp,,,,,eeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeee 569G3 20999 form09ted_filename: ./perm5/C.cpp 4Error reading psi - baaxunitcell >,- Ignored if th55fo295wing task)lo. is set >,- set nwpw:psi_nolattice .true. 4Error reading psi - baaxunitcell >,- Ignored if th55fo295wing task)lo. is set >,- set nwpw:psi_nolattice .true. 4Error reading psi - baaxunitcell >,- Ignored if th55fo295wing task)lo. is set >,- set nwpw:psi_nolattice .true. 13put psi filename:./perm5/diamondfcc.movecsr569Fixed i6) posi956)s605is54444.41 END31777 58 pro essors used:eeeeeeeeeeeeeee515pro essor grideeeeeeeeeee:5is54x5is54x5is515ptasllel mapping :eeeeeeeeehil777tis3op956)s6413614 bound>0 tcondi956)s egcperiodic (vers56)3itcc5.806895is46 271311111111= restrictedtcc5.806xchange-5l14e25956) = PBE96 (White4and Bird) task)lo.iz5956)is3elemis1s 13volved in th55clu38cr6413614 1:sCs, e5l155c21(ge:ufffislmax=2i e5lmmis116 :ePtask)lo.ized (J.Phys.C2em., vol.ilo, tge 6966) Hamma) pspi e seudpotis1ial type 58214i ehighest ang.25re5lmp0>0nt 58212i elo per otis1ial used 58212i eD31777 58 non-lo per rojec956)s605i4i e5o.25 egcti3 8214553 8514553 851 0 4..5c21(ge:uee3 045 atomic 5lmp0si956)6413614C 5822 END31777 58 4102.0 2713155 c=1.0>0 27131.25 illouffff (fouri77 csummarND31777 58 941168is6052713155 c=1.louf 27131.25 illoulouf (fouri77 csummar supercell6413614 lattice:eeeea1gy-8ifff930.e2.365 >, ki01 5413614 a2gy-8is k 2-8iff727 >, ki01 5413614 a3gy-8i2532413 2.365 >,3 859 5413614 recipro pe:7b1gy-8i25is 0>-6806.2>, k543-5413614 b2gy-8, ki08eee1p: 0ee, k543-5413614 b3gy-8is k 1853620214551p629 54413614 lattice:eeeea=-8iff727 >,0b=ff=ff727 >,00ctoffff727413614 alpha=s555.958 beta=s555.958 gamma=s555.959413614 volume :eeeeeee74.33333333ewald ra.0>956)6e5o. radiusillou3>0 and 8413614 madelung=51p793fo7K.S. bl0295082.30>06413614 D31777 58 30>0054534s605is6 177737353l14565 24s2 ks) Vi Coeffici6nt 8ici6>, kgy-8is 12527-68-1527( >00 5477737353l14565 24s2 ks) Vi k 7983166521253 t26>, kgy-8is k 18536226.2>, ki0 5477737353l14565 24s2 ks) Vi 0 7983166521253 t26>, kgy-803860638occ21.0>28.i0 5477737353l14565 24s2 ks) Vis k 7983166521253 t26>, kgy-80385027to 40241326.i0 5t77737353l14565 24s2 ks) Vis Coeffici6nt 8ici6>, kgy-803860638occ21.0>31.6515477737353l14565 24s2 ks) Vi 683418247221253 t16>, kgy-8is 4634182472413 4E823-b77737353l14565 24s2 ks) Vi k 7983167221253 t16>, kgy-8is 1534182472413 4Ei0 5477737353l14565 24s2 ks) Vi 0 7983167221253 t16>, kgy-8 >01402411434024111i0 5t77737353l14565 24s2 ks) Vis k 7983167221253 t16>, kgy-8 >05027to 402413 4E6515477737353l14565 24s2 ks) V- 683418247221253 t16>, kgy-8-3860638occ21.0>11.3650077737353l14565 24s2 ks) Vi 683418240221253 t16>, kgy-8is 60638occ21.0>12EE6E-b77737353l14565 24s2 ks) Vi k 7983160221253 t16>, kgy-8is 5027to 40241318.75>-b77737353l14565 24s2 ks) Vi 0 7983160221253 t16>, kgy-8is 0 7983160221253 6515477737353l14565 24s2 ks) V- k 7983160221253 t16>, kgy-8-s 5027to 40241318.3650077737353l14565 24s2 ks) Vi 6834182402212-3 t16>, kgy-8is 60638occ21.0>-2EE6E-b77737353l14565 24s2 ks) Vi 68341-167221253 t16>, kgy-8is 5027to 40241314E823-b77737353l14565 24s2 ks) Vi k 798-167221253 t16>, kgy-8is 5027to 4024131=E3615477737353l14565 24s2 ks) Vi 0 798-167221253 t16>, kgy-8is 60638occ21.0>18.75>-b77737353l14565 24s2 ks) Vi k 79831672212-3 t16>, kgy-8is 5027to 40241316.6591177737353l14565 24s2 ks) Vi 6834182472212-3 t16>, kgy-8is 5027to 40241321.36 5477737353l14565 24s2 ks) Vi c23431232521253 t16>, kgy-8is 9212736801.0>, k3615477737353l14565 24s2 ks) Vi c21.66279021253 t16>, kgy-8is 6063836801.0>, k75>-b77737353l14565 24s2 ks) Vi 0 79831665212-3 t16>, kgy-8-s 5027to 421.0>22EE6E-b77737353l14565 24s2 ks) Vi k 79831665212-3 t16>, kgy-8is k 18536226.2>21.36 5477737353l14565 24s2 ks) Vi c234331665212-3 t16>, kgy-8is 60638occ21.0>21.51>-b77737353l14565 24s2 ks) Vi c234331665212i k 79>, kgy-8is 60638occ21.0>2 ki0 5477737353l14565 24s2 ks) Vi k 79831665212i k 79>, kgy-8is k 18536226.2>, k00>-b77737353l14565 24s2 ks) Vi 0 79831665212i k 79>, kgy-803860638occ21.0>28.1085477737353l14565 24s2 ks) Vis k 7983166521253 k 79>, kgy-80385027to 40241326.6591177737353l14565 24s2 ks) Vis c234331665212i k 79>, kgy-8-s 92127 6226.2>, ki0 5477737353l14565 24s2 ks) Vi is3431119521253 t16>, kgy-8is 5027to 402413, k00>-b77737353l14565 24s2 ks) Vi k 133999 48cutoff6>, kgy-8is 1534182472413 4E1085477737353l14565 24s2 ks) Vi 0 798316 48cutoff6>, kgy-8 >014024114340241116591177737353l14565 24s2 ks) Vis k 133999 48cutoff6>, kgy-8 >05027to 402413 4Ei0 5477737353l14565 24s2 ks) Vi is343-0 k 798-167221>, kgy-8is 5027to 402413, ki0 5477737353l14565 24s2 ks) Vi is3431110 48cutoff6>, kgy-8is -1.02-1126.2>, ki085477737353l14565 24s2 ks) Vi k 1456680214553 456>, kgy-8is 5027to 40241318.00 5477737353l14565 24s2 ks) Vi 0 7983160221253 k 79>, kgy-8is k 185362k 185362823-b77737353l14565 24s2 ks) Vi k 7983160 798-167221>, kgy-8is 0340241126.2>, ki0 5477737353l14565 24s2 ks) Vi is3431110 48-167221>, kgy-8is 01.02-1126.2>, ki0 5477737353l14565 24s2 ks) Vi is343-0 k 79853 k 79>, kgy-8is 03402-1126.2>, ki0 5477737353l14565 24s2 ks) Vi k 798-0 k 79853 k 79>, kgy-8is 60638- 402413 4E823-b77737353l14565 24s2 ks) Vi 0 798316 48-utoff6>, kgy-8 >01402411434024, ki0 5477737353l14565 24s2 ks) Vi k 349520k 133-3 456>, kgy-8is 5027to 40241316.i0 5477737353l14565 24s2 ks) Vi is343520k 133-3 456>, kgy-8is -1.02-1126.2>, ki0 5477737353l14565 24s2 ks) Vi is343-0 65212i k 79>, kgy-8is 9212736801.0>, k823-b77737353l14565 24s2 ks) Vis k 1456085l145-3 459>, kgy-80385027to 402413, ki0 5477737353l14565 24s2 ks) Vi 0 79831665212-3 k 79>, kgy-803860638occ21.0>16.i0 5477737353l14565 24s2 ks) Vi k 1456085l145-3 459>, kgy-8is k 18536226.2>, ki0 5477737353l14565 24s2 ks) Vi is3436085l145-3 459>, kgy-8is 12527-68-1.0>, ki0 5477737353l14565 24s2 ks) Vi is3436085l145is k 18>, kgy-8is 12527-68-1.0>, ki0 5t77737353l14565 24s2 ks) Vi k 1456085l145is k 18>, kgy-8is k 18536226.2>, ki0 5477737353l14565 24s2 ks) Vi 0 7983166521253 0 79>, kgy-803860638occ21.0>16.6591177737353l14565 24s2 ks) Vis k 1339996521253 0 79>, kgy-80381252736801.0>, ki0 5t77737353l14565 24s2 ks) Vi is343-0 65212i 0 79>, kgy-8is 9212736801.0>, k00>-b77737353l14565 24s2 ks) Vi c21.66269021253 0456>, kgy-8is -1.02-1126.2>, k823-b77737353l14565 24s2 ks) Vi k 7983167221253 0456>, kgy-8is 153418247241316.6591177737353l14565 24s2 ks) Vi 0 798316 4853 0 79>, kgy-80382252736806.2>, ki0 5477737353l14565 24s2 ks) Vi k 798-269021253 0456>, kgy-8is -1.02- 402413 4Ei0 5t77737353l14565 24s2 ks) Vi is343-0 9021253 0456>, kgy-8is 1252736806.2>, ki0 5477737353l14565 24s2 ks) Vi c21.66260021253 0456>, kgy-8is 1252736806.2>, ki0 5477737353l14565 24s2 ks) Vi k 7983160021253 0456>, kgy-8is 12527-6806.2>, ki0 5477737353l14565 2408 ks) Vi 0 7983160221253 k 18>, kgy-8is k 185362k 185362k 154415lmpu15956)al grids6413614 density3614 5o.25 = 762k 185ff565 16x5 16x5 16(444441875 816xs444441875 per taskitcc5.80816xfnc 1 5o.25 = 352k 185ff565 16x5 16x5 16(44444 745 816xs44444 745 per taskitcc5.80816xfnc 2 5o.25 = 352k 185ff565 16x5 16x5 16(44444 750 816xs44444 750 per taskitcc5.80816xfnc 3 5o.25 = 352k 185ff565 16x5 16x5 16(44444 749 816xs44444 749 per taskitcc5.80816xfnc 4 5o.25 = 352k 185ff565 16x5 16x5 16(44444 736 816xs44444 736 per taskitcc5.80816xfnc 5 5o.25 = 352k 185ff565 16x5 16x5 16(44444 740 816xs44444 740 per taskitcc5.80816xfnc 6 5o.25 = 352k 185ff565 16x5 16x5 16(44444 750 816xs44444 750 per taskitcc5.80816xfnc 7 5o.25 = 352k 185ff565 16x5 16x5 16(44444 734 816xs44444 734 per taskitcc5.80816xfnc 8 5o.25 = 352k 185ff565 16x5 16x5 16(44444 750 816xs44444 750 per taskitcc5.80816xfnc 9 5o.25 = 352k 185ff565 16x5 16x5 16(44444 737 816xs44444 737 per taskitcc5.80816xfnc 10 5o.25 = 352k 185ff565 16x5 16x5 16(44444 737 816xs44444 737 per taskitcc5.80816xfnc 11 5o.25 = 352k 185ff565 16x5 16x5 16(44444 749 816xs44444 749 per taskitcc5.80816xfnc 12 5o.25 = 352k 185ff565 16x5 16x5 16(44444 750 816xs44444 750 per taskitcc5.80816xfnc 13 5o.25 = 352k 185ff565 16x5 16x5 16(44444 745 816xs44444 745 per taskitcc5.80816xfnc 14 5o.25 = 352k 185ff565 16x5 16x5 16(44444 742 816xs44444 742 per taskitcc5.80816xfnc 15 5o.25 = 352k 185ff565 16x5 16x5 16(44444 736 816xs44444 736 per taskitcc5.80816xfnc 16 5o.25 = 352k 185ff565 16x5 16x5 16(44444 736 816xs44444 736 per taskitcc5.80816xfnc 17 5o.25 = 352k 185ff565 16x5 16x5 16(44444 737 816xs44444 737 per taskitcc5.80816xfnc 18 5o.25 = 352k 185ff565 16x5 16x5 16(44444 742 816xs44444 742 per taskitcc5.80816xfnc 19 5o.25 = 352k 185ff565 16x5 16x5 16(44444 745 816xs44444 745 per taskitcc5.80816xfnc 20 5o.25 = 352k 185ff565 16x5 16x5 16(44444 737 816xs44444 737 per taskitcc5.80816xfnc 21 5o.25 = 352k 185ff565 16x5 16x5 16(44444 739 816xs44444 739 per taskitcc5.80816xfnc 22 5o.25 = 352k 185ff565 16x5 16x5 16(44444 737 816xs44444 737 per taskitcc5.80816xfnc 23 5o.25 = 352k 185ff565 16x5 16x5 16(44444 736 816xs44444 736 per taskitcc5.80816xfnc 24 5o.25 = 352k 185ff565 16x5 16x5 16(44444 737 816xs44444 737 per taskitcc5.80816xfnc 25 5o.25 = 352k 185ff565 16x5 16x5 16(44444 741 816xs44444 741 per taskitcc5.80816xfnc 26 5o.25 = 352k 185ff565 16x5 16x5 16(44444 750 816xs44444 750 per taskitcc5.80816xfnc 27 5o.25 = 352k 185ff565 16x5 16x5 16(44444 734 816xs44444 734 per taskitcc5.80816xfnc 28 5o.25 = 352k 185ff565 16x5 16x5 16(44444 750 816xs44444 750 per taskitcc5.80816xfnc 29 5o.25 = 352k 185ff565 16x5 16x5 16(44444 737 816xs44444 737 per taskitcc5.80816xfnc 30 5o.25 = 352k 185ff565 16x5 16x5 16(44444 737 816xs44444 737 per taskitcc5.80816xfnc 31 5o.25 = 352k 185ff565 16x5 16x5 16(44444 734 816xs44444 734 per taskitcc5.80816xfnc 32 5o.25 = 352k 185ff565 16x5 16x5 16(44444 733 816xs44444 733 per taskitcc5.80816xfnc 33 5o.25 = 352k 185ff565 16x5 16x5 16(44444 739 816xs44444 739 per taskitcc5.80816xfnc 34 5o.25 = 352k 185ff565 16x5 16x5 16(44444 750 816xs44444 750 per taskitcc5.80816xfnc 35 5o.25 = 352k 185ff565 16x5 16x5 16(44444 745 816xs44444 745 per taskitcc5.80816xfnc 36 5o.25 = 352k 185ff565 16x5 16x5 16(44444 750 816xs44444 750 per taskitcc5.80816xfnc 37 5o.25 = 352k 185ff565 16x5 16x5 16(44444 739 816xs44444 739 per taskitcc5.80816xfnc 38 5o.25 = 352k 185ff565 16x5 16x5 16(44444 733 816xs44444 733 per taskitcc5.80816xfnc 39 5o.25 = 352k 185ff565 16x5 16x5 16(44444 734 816xs44444 734 per taskitcc5.80816xfnc 40 5o.25 = 352k 185ff565 16x5 16x5 16(44444 742 816xs44444 742 per taskitcc5.80816xfnc 41 5o.25 = 352k 185ff565 16x5 16x5 16(44444 737 816xs44444 737 per taskitcc5.80816xfnc 42 5o.25 = 352k 185ff565 16x5 16x5 16(44444 750 816xs44444 750 per taskitcc5.80816xfnc 43 5o.25 = 352k 185ff565 16x5 16x5 16(44444 734 816xs44444 734 per taskitcc5.80816xfnc 44 5o.25 = 352k 185ff565 16x5 16x5 16(44444 750 816xs44444 750 per taskitcc5.80816xfnc 45 5o.25 = 352k 185ff565 16x5 16x5 16(44444 737 816xs44444 737 per taskitcc5.80816xfnc 46 5o.25 = 352k 185ff565 16x5 16x5 16(44444 737 816xs44444 737 per taskitcc5.80816xfnc 47 5o.25 = 352k 185ff565 16x5 16x5 16(44444 745 816xs44444 745 per taskitcc5.80816xfnc 48 5o.25 = 352k 185ff565 16x5 16x5 16(44444 742 816xs44444 742 per taskitcc5.80816xfnc 49 5o.25 = 352k 185ff565 16x5 16x5 16(44444 737 816xs44444 737 per taskitcc5.80816xfnc 50 5o.25 = 352k 185ff565 16x5 16x5 16(44444 736 816xs44444 736 per taskitcc5.80816xfnc 51 5o.25 = 352k 185ff565 16x5 16x5 16(44444 749 816xs44444 749 per taskitcc5.80816xfnc 52 5o.25 = 352k 185ff565 16x5 16x5 16(44444 750 816xs44444 750 per taskitcc5.80816xfnc 53 5o.25 = 352k 185ff565 16x5 16x5 16(44444 745 816xs44444 745 per taskitcc5.80816xfnc 54 5o.25 = 352k 185ff565 16x5 16x5 16(44444 742 816xs44444 742 per taskitcc5.80816xfnc 55 5o.25 = 352k 185ff565 16x5 16x5 16(44444 736 816xs44444 736 per taskitcc5.80816xfnc 56 5o.25 = 352k 185ff565 16x5 16x5 16(44444 750 816xs44444 750 per taskitcc5.80816xfnc 57 5o.25 = 352k 185ff565 16x5 16x5 16(44444 738 816xs44444 738 per taskitcc5.80816xfnc 58 5o.25 = 352k 185ff565 16x5 16x5 16(44444 733 816xs44444 733 per taskitcc5.80816xfnc 59 5o.25 = 352k 185ff565 16x5 16x5 16(44444 734 816xs44444 734 per taskitcc5.80816xfnc 60 5o.25 = 352k 185ff565 16x5 16x5 16(44444 742 816xs44444 742 per taskitcc5.80816xfnc 61 5o.25 = 352k 185ff565 16x5 16x5 16(44444 745 816xs44444 745 per taskitcc5.80816xfnc 62 5o.25 = 352k 185ff565 16x5 16x5 16(44444 733 816xs44444 733 per taskitcc5.80816xfnc 63 5o.25 = 352k 185ff565 16x5 16x5 16(44444 725 816xs44444 725 per taskit techni per task)lo.26413614 tc 638cutoooooo5.80oooooficticious massill400000.4i tolerance=.1-05 6 (3 2( ) 0.1-05 6 (densityitcc5.80maximum i4era956)s toooo1k 18 94330 in 2oo1k 3out 2olera =53 2( >c6 (.25956) = 69768is, eITERATIO .25 imaximum iten lmbfgs i4era956) OTERATION 25 i2ITERATION e.259568142uuu5is81935l218 71319767221i i4ermbfgs igern E 2( >47777777DeltaE7777777DeltaRho56976802.0 2713154 c=1.0>0 o.25iter 69768is10eeefffffflo7224llou2eeeffff8- 1ill7 >,00.603673333333333320eeefffffflo72245lou2eeeffff16 ill7 >,00.282773314i *** tolerance ok. i4era956) 4er13609ed.N 25 i2ITERATION END56888142uuu5is81935l218 81319767221i 69768is, eITERATIORATIO ra.0>ry 58 results NDITERATIOTERATION END31777 58 4102.0 2713155 c=1.0>0 k 185.25 illouffffk 18 repercsummar of results3 2( >477ffffffffflo72245lou2e(eeefff5702llou1/56)) of res941168is, egy5821411 402237illou545343is 139784340/ 4102.) 21(13655ts3 2( >477fffis 956731617+0,b32030,00.239184340/ 4102.) exc-5l14ts3 2( >477ffffff35861165634341e(eeefff896284340/ 4102.) y4207214ts3 2( >477fffffff10>03354>-1.2e(eeefff644824341/56)) K.S. kinetics3 2( >58214182376512o7r(b545343is 20594 1/ 4102.) K.S. V_lts3 2( >477fffffff55188110>0142e(eeefff38797 1/ 4102.) K.S. V_nls3 2( >477fffffff0239184134340241142 6598l- 1/ 4102.) K.S. V_H1(1s3 2( >4582141/e1346323llou545343is 478 >-1.0/ 4102.) K.S. V_xcs3 2( >477ffffff46743374334341e(eeefff1168346.1/ 4102.) K.S. V_sos3 2( >477fffis 00000000000,b32030,00.000000,b3/ 4102.) Vi610l Coeffici0nt ffffff2231470659lou5 5 l0295082.30>0054534605is5 0000214553 2( >000002145/electr>0) Vi Coeffici6nt 8 t13494011E+-5014569768is, egy-803860638occ21527( >00 5422941168is, egy, 50393270cc20rror(before9389936846. occ=1.0>0 illoc20r05r(before9389936846. occ=1.0>0 ill7923146>0054534325i5 k 4045051214553 11s,326709+0,b320302256 5 538oco-c21.5 l0295082.30>0054534605is5 7986367221253 42**731 0380-b229411 25is1341389214553 t13494011E+-5014569768is, egy-8038k 18536226.2>, k823-b22941168is, egy, 1460745 47823346.0241143419 5 538ococc21.0>,0.00018239946.0241148.93 5 538ococc21.0>,0.00016983>0140241144.81 k 4045051214553 11s,346116+0,b32030225i736846. occ=1.05 l0295082.30>0054534605is5 1777353l14565 24.83682.30>0054534625is k 145670600000 - t13494011E+-5014569768is, egy-803860638occ21.0>28.i0 5412527368is, egy, 223e5501 404398loui0 5413p63411125 occ=1.0>0 illo.29755loui0 5413p:1 5 538oco-c21.0>,0.00f553525illou9 934f22 5 538oco c21.0>,07s680255415 k 94605is k 899994l14565 l0295082.30>0054534605is5 515 e547214553 24s24682.30>0054534625is k 7983166521253 t13494011E+-5014569768is, egy-80385027to 40241326.i0 5t22941168is, egy, 1344556 406483-1.02411434is k 3289058l14560>,0.00014554 k 958457 5 538oco c21.0>,0.0065978 >-llou9 9325i2 5 538ococc21.0>,0.00020r06>-llou9 93s 92 5 538oco-c21.5 l0295082.30>0054534605is5 1290790l14565 l35312011E+0,b32030225is Coeffici6nt 8ici349082.30>0054534668is, egy-803860638occ21.0>31.3615422941168is, egy-2.25323e6 487- >0140241149.72411125 occ=1.0>0 illo663147loui0 5413p: 5 538oco c21.0>,0.005032110>0054534335is k 53344939600 -012 5754303>0018537625is k 645958l14565 l0295082.30>0054534605is5 53077724521253 412382011E+0,b32030225is-c21.66269021253 t13494011E+-5014569768is, egy-80384634182472413 4E823-b22941168is, egy, 1460745 47825946.0241143419 5 538ococc21.0>,0.000182380loui0 5418.93 5 538ococc21.0>,0.0001698320140241144.81 k 4045051214553 11s,34611illoui0 54225i736846. occ=1.05 l0295082.30>0054534605is5 1777350l14565 24.83682.30>0054534625is k 145671200000 - t13494011E+-5014569768is, egy-80381534182472413 4Ei0 5422941168is, egy, 1344556 47703346.0241123403-6846. occ=1.0>0 illo787865loui0 5413p5s k 8517739600 -01illo5499E+0,b32030125i6 k 83542214553 2934385757946.02411605i5 k 899994l14565 l0295082.30>0054534605is5 245688739600 -026268682.30>0054534625is k 185361350000 -ici349082.30>0054534668is, egy-80381402411434024111i0 5t22941168is, egy, 1460745 47 48046.02411434185 519 861439600o.25 il 40243loui0 5t 2592 5 538ococc21.8>,0.00077is 7loui0 54145i2 5 538oco c21.0>,07s6145983+0,b32030225is k 3807489l14565 l7s64082.30>0054534605is5 55,76558521253 41238182.30>0054534625is k 7983167221253 t1= 5014569725is k 564x68== 402- >05027to 402413 4E3615422941168is, egy-2.25323e6 263998+0,b3203013p1s36846. occ=1.0>0 141/e2341lloui0 5415.2336846. occ=1.0>0 141/2817 >-1.02411 3.48 5 538ococc21.8>,003864635 340054534605is k 3289058l14565 l0295082.30>0054534605is51 5080232521253 412382011E+0,b32030225- 683418247221253 t1= 5014569725is k 564x68== 402- >060638occ21.0>11.36500(01 10510eV) occ, 1460745- 400052loui0 5413p1s36846. occ=1.0>0 141/e22958loui0 5415.23 5 538ococc21.0>,0.00/284921-1.02411 3.4736846. occ=1.0>0 038649357540054534605is k 1751564214553 24s766011E+0,b32030225is 1 1 90799l14565 l35312011E+0,b32030225is-c23431622221253 t13494011E+-5014569768is, egy-803860638occ21.0>12EE6E-b12527368is, egy, 223e5501 404426loui0 5413p63411125 occ=1.0>0 illo.29767loui0 5413p:1 5 538oco-c21.0>,0.00f553498illou9 934f22 5 538oco c21.0>,07s680256985 k 94605is k 899994l14565 l0295082.30>0054534605is51515 e515214553 24s24682.30>0054534625is k 7983347221253 t13494011E+-5014569768is, egy-803860638occk 18536220 5t22941168is, egy, 1460745 47 41343402411434185 519 861439600o.25 il 402 illou9 932592 5 538ococc21.8>,0.00077i710loui0 54145i2 5 538oco c21.0>,07s614598E+0,b32030225is k 3807489l14565 l7s64082.30>0054534605is51 1777353l14565 24.83682.30>0054534625is k 1456707221253 t13494011E+-5014569768is, egy-8038k 1456707221253 3615422941168is, egy-2.25323e6 4036707r(before9389s k 899994l14565 le6 403577ir(before9389s 5 538ococc21.0>,0.007is 952>0054534325i 5 538ococc21.0>,01s,3263658loui0 5422565 k 4045051214555 l7s64082.30>0054534605is51515 e547214553 24s24682.30>0054534625is k 7983167221253 t13494011E+-5014569768is, egy-8-s 5027to 40241318.3650022941168is, egy-2.25323e6 48296246.024114347 5 538oco c21.0>,0.0021.04 >-1.02411 7.239 5 538oco-c21.0>,0.0000:8323>0054534335is 5 538ococc21.8>,003854 .04+-5014569725i9 5 538ococc21.5 l7s64082.30>0054534605is51 1290790l14565 l35312011E+0,b32030225is-c234311002413-3 t13494011E+-5014569768is, egy-803860638occ21.0>22EE6E-b22941168is, egy, 1344556 4022 8loui0 5413p27 5 538oco c21.0>,0.000147i76loui0 5414575 k 899994l14560>,0.000573318-llou9 9325i1 k 90127739600 -027s89644588-llou9 93s 9s k 901277396005 l7s64082.30>0054534605is51 5639268521253 41219519.7 >0018537605is k 349520200000 - t13494011E+-5014569768is, egy-80385027to 40241314E823-b22941168is, egy, 1344556 406511loui0 5413p2s k 3289058l14560>,0.000145551loui0 5414575 5 538oco c21.0>,0.006597671illou9 9325i2 5 538ococc21.0>,0.000202830>00545343s 92 5 538oco-c21.5 l0295082.30>0054534605is51 1777350l14565 24.83682.30>0054534625is k 145520200000 - t13494011E+-5014569768is, egy-80385027to 4024131=E3615422941168is, egy-2.25323e6 26399730,b3203013p1s36846. occ=1.0>0 141/e234320140241145.2336846. occ=1.0>0 141/281731-1.02411 3.48 5 538ococc21.8>,0038646105240054534605is k 3289058l14565 l0295082.30>0054534605is51 245688739600 -026268682.30>0054534625is k 185520200000 - t13494011E+-5014569768is, egy-803860638occ21.0>18.75>-b22941168is, egy-2.25323e6 48294446.024114347 5 538oco c21.0>,0.0021.0440-1.02411 7.239 5 538oco-c21.0>,0.0000:8415>0054534335is 5 538ococc21.8>,003854 .11+-5014569725i9 5 538ococc21.5 l7s64082.30>0054534605is5155,76558521253 41238182.30>0054534625is k 54426422413-3 t13494011E+-5014569768is, egy-80385027to 40241316.6591122941168is, egy-2.25323e6 4846730,b320304342536846. occ=1.0>0 illo.59310-1.02411 7.23 5 538oco-c21.0>,0.0000is 5l3 54534335i7 k 61 199939600 -02937700i188-llou9 9725i936846. occ=1.0 -012 6011E+0,b32030225is 2 5080232521253 412382011E+0,b32030225is-c21.426422413-3 t13494011E+-5014569768is, egy-80385027to 40241321.36 54(01 10510eV) occ, 1460745- 400045loui0 5413p1s36846. occ=1.0>0 141/e22975loui0 5415.23 5 538ococc21.0>,0.00/284921-1.02411 3.4736846. occ=1.0>0 038649347040054534605is k 1751564214553 24s766011E+0,b32030225is 2 1 90799l14565 l35312011E+0,b32030225is-c2343is Coeffici1444011E+-5014569768is, egy-8is 1212736801.0>, k3615422941168is, egy-2.25323e6 487279 k 95895is k 3289058l14560>,0.0021.3127loui0 5413p: 5 538oco c21.0>,0.00503205240054534335is k 53344939600 -012 5754292>0018537625is k 645958l14565 l0295082.30>0054534605is52515 e515214553 24s24682.30>0054534625is k 798is Coeffici1444011E+-5014569768is, egy-8is 6063836801.0>, k75>-b(01 10510eV) occ, 1460745- 40006+0,b3203013p1s36846. occ=1.0>0 141/e22938loui0 5415.23 5 538ococc21.0>,0.00/284921-1.02411 3.4736846. occ=1.0>0 038649348040054534605is k 1751564214553 24s766011E+0,b32030225is 2 1777353l14565 24.83682.30>0054534625is k 14567060000-3 t13494011E+-5014569768is, egy-803860638occ21.0>16.E6E-b22941168is, egy, 1344556 402264loui0 5413p27 5 538oco c21.0>,0.000147i66loui0 5414575 k 899994l14560>,0.000573567-llou9 9325i1 k 90127739600 -027s8964464llllou9 93s 9s k 901277396005 l7s64082.30>0054534605is52515 e547214553 24s24682.30>00545346258247221253 t113-3 t13494011E+-5014569768is, egy-8038k 18536226.2>21.36 54(01 10510eV) occ, 1460745- 4000530,b3203013p1s36846. occ=1.0>0 141/e22967loui0 5415.23 5 538ococc21.0>,0.00/284925-1.02411 3.4736846. occ=1.0>0 038649336540054534605is k 1751564214553 24s766011E+0,b32030225is 2 1290790l14565 l35312011E+0,b32030225is-c2343110 t113-3 t13494011E+-5014569768is, egy-803860638occ21.0>21.51>-b22941168is, egy-2.25323e6 486855loui0 541252 5 538ococc21.0>,0.0021.31730,b3203013p: 5 538oco c21.0>,0.00503217340054534335is k 53344939600 -012 5754295>0018537625is k 645958l14565 l0295082.30>0054534605is5253077724521253 412382011E+0,b32030225is-c21.6626c21.42642241444011E+-5014569768is, egy-8is 12527-68-1.0>, ki0 5422941168is, egy-2.25323e6 4782030,b3203043419 5 538ococc21.0>,0.000182420loui0 5418.93 5 538ococc21.0>,0.00016983lloui0 5t op81 k 4045051214553 11s,3461158loui0 54225i736846. occ=1.05 l0295082.30>0054534605is52 1777350l14565 24.83682.30>0054534625is k 145671c21.42642241444011E+-5014569768is, egy-8is k 18536226.2> 62k 15441941168is, egy, 1344556 47708 43402411125639 5 538oco-c21.0>,0.00o787815loui0 5413p5s k 8517739600 -01illo5499330,b32030425i6 k 83542214553 29343857578loui0 54205i5 k 899994l14565 l0295082.30>0054534605is52 245688739600 -026268682.30>0054534625is k 185361c21.42642241444011E+-5014569768is, egy-803860638occ21.0>28.i085422941168is, egy, 1460745 47 41>0140241149.185 519 861439600o.25 il 40242loui0 5418.92 5 538ococc21.8>,0.00077is 5illou9 934fi2 5 538oco c21.0>,07s614598E9loui0 54225i7 k 3289058l14565 l0295082.30>0054534605is5255,76558521253 41238182.30>0054534625is k 798316c21.42642241444011E+-5014569768is, egy-80385027to 40241326.6591122941168is, egy-2.25323e6 26399740,b3203013p1s36846. occ=1.0>0 141/e23438loui0 5415.2336846. occ=1.0>0 141/281758loui0 5413.48 5 538ococc21.8>,00386461095>0018537605is k 3289058l14565 l0295082.30>0054534605is53 5080232521253 412382011E+0,b32030225- 68341824c21.42642241444011E+-5014569768is, egy-803892127 6226.2>, ki0 54(01 10510eV) occ, 1460745- 4000700,b3203013p1s36846. occ=1.0>0 141/e22940-1.02411 5.23 5 538ococc21.0>,0.00/284930-1.02411 3.4736846. occ=1.0>0 038649331640054534605is k 1751564214553 24s766011E+0,b32030225is 3 1 90799l14565 l35312011E+0,b32030225is-c2343162221.42642241444011E+-5014569768is, egy-8is 5027to 402413, k00>-b41941168is, egy, 1344556 47706343402411125639 5 538oco-c21.0>,0.00o787836loui0 5413p5s k 8517739600 -01illo5499390,b32030425i6 k 83542214553 2934385758046.02411205i5 k 899994l14565 l0295082.30>0054534605is53515 e515214553 24s24682.30>0054534625is k 798334221.42642241444011E+-5014569768is, egy-8is 1534182472413 4E1085422941168is, egy, 1460745 o.259534340241193p:1 k 4045051214553 145 o.259 illou9 993p:1 k 4045051214553 145 3213021-1.02411 8.74 5 538ococc21.0>,02 632498illou9 9225i9 k 1751564214553 24s766011E+0,b32030225is 3 1777353l14565 24.83682.30>0054534625is k 145670221.42642241444011E+-5014569768is, egy-80381402411434024111i0 545014569721c6s121 48lo.25 il 89687ir(before9386036846. occ=1.0>0 141381 185r(before9383s36846. occ=1.0>0 141381245946.024119383736846. occ=1.0>0 -0.23943 illou9 9225i1 k 901277396003 24s766011E+0,b32030225is 3515 e547214553 24s24682.30>0054534625is k 798316221.42642241444011E+-5014569768is, egy-80385027to 402413 4Ei0 5422941168is, egy, 1460745 47623946.0241143418 k 90127739600 -027s89282700loui0 5418.93 5 538ococc21.0>,0.00/7703E9loui0 54 op81 5 538oco c21.0>,07s6145910>014i0 54225i70k 901277396003 24s766011E+0,b32030225is 3 1290790l14565 l35312011E+0,b32030225is-c2343is k 798-642241444011E+-5014569768is, egy-8is 5027to 402413, ki0 5422941168is, egy-2.25323e6 48471246.024114347 k 899994l14560>,0.00o.592930,b3203013p:3 5 538oco-c21.0>,0.0000is7893 54534335i7 k 61 199939600 -02937700i346>0054534725i936846. occ=1.0 -012 6011E+0,b32030225is 353077724521253 412382011E+0,b32030225is-c21.6626021.42642241444011E+-5014569768is, egy-8is -1.02-1126.2>, ki085422941168is, egy, 1460745 47 60>0140241149.185 519 861439600o.25 il 40217loui0 5418.92 5 538ococc21.8>,0.00077i708illou9 934fi2 5 538oco c21.0>,07s61459854loui0 54225i7 k 3289058l14565 l0295082.30>0054534605is53 1777350l14565 24.83682.30>0054534625is k 145671021.42642241444011E+-5014569768is, egy-8is 5027to 40241318.00 545014569721c6s121 48lo.25 il 896847r(before9386036846. occ=1.0>0 141381 205r(before9383s k 899994l14560>,0.00381246746.024119383736846. occ=1.0>0 -0.2394800loui0 54225i1 k 901277396003 24s766011E+0,b32030225is 3 245688739600 -026268682.30>0054534625is k 185361021.42642241444011E+-5014569768is, egy-8is k 185361021.4264i0 5422941168is, egy, 1460745 o.23374illou9 993p:s k 645958l1456460745 o.23356illou9 993p:s k 645958l1456460745 3217916-1.02411 8.75 k 4045051214553 11s, 631742loui0 54225is k 645958l14565 l0295082.30>0054534605is5355,76558521253 41238182.30>0054534625is k 5442640 798-642241444011E+-5014569768is, egy-8is 0340241126.2>, ki0 5441941168is, egy, 1344556 47 1834340241112563 k 8517739600 -01illo789e23loui0 5413p59 k 3289058l14560>,0.0024489590,b32030425i6 5 538ococc21.0>,01s,385603646.02411205i5 k 1751564214553 24s766011E+0,b32030225is 4 5080232521253 412382011E+0,b32030225is-c21.42640 798-642241444011E+-5014569768is, egy-8is 01.02-1126.2>, ki0 5422941168is, egy-2.25323e6 48297046.024114347 5 538oco c21.0>,0.0021.04320,b3203013p:39 5 538oco-c21.0>,0.0000:8304>0054534335is 5 538ococc21.8>,003854 .198-5014569725i9 5 538ococc21.5 l7s64082.30>0054534605is54 1 90799l14565 l35312011E+0,b32030225is-c2343is 221.42642241444011E+-5014569768is, egy-8is 03402-1126.2>, ki0 5422941168is, egy-2.25323e6 263996+0,b3203013p1s36846. occ=1.0>0 141/e2343646.0241115.2336846. occ=1.0>0 141/2817540,b3203013.48 5 538ococc21.8>,00386461201>0018537605is k 3289058l14565 l0295082.30>0054534605is54515 e515214553 24s24682.30>0054534625is k 798is 221.42642241444011E+-5014569768is, egy-8is 5027t- 402413 4Ei0 5422941168is, egy, 1460745 47626546.0241143418 k 90127739600 -027s89282681loui0 5418.93 5 538ococc21.0>,0.00/7703E9loui0 54 op81 5 538oco c21.0>,07s61459112014i0 54225i70k 901277396003 24s766011E+0,b32030225is 4 1777353l14565 24.83682.30>0054534625is k 145670221.4-642241444011E+-5014569768is, egy-80381402411434024, ki0 5441941168is, egy, 1344556 47 1654340241112563 k 8517739600 -01illo789e36loui0 5413p59 k 3289058l14560>,0.0024489690,b32030425i6 5 538ococc21.0>,01s,3856052loui0 54205i5 k 1751564214553 24s766011E+0,b32030225is 4515 e547214553 24s24682.30>00545346258247221253 k 798-642241444011E+-5014569768is, egy-8is 5027to 40241316.i0 5422941168is, egy, 1460745 47619946.0241143418 k 90127739600 -027s89282723loui0 5418.93 5 538ococc21.0>,0.00/770355loui0 54 op81 5 538oco c21.0>,07s61459086014i0 54225i70k 901277396003 24s766011E+0,b32030225is 4 1290790l14565 l35312011E+0,b32030225is-c2343110k 798-642241444011E+-5014569768is, egy-8is -1.02-1126.2>, ki0 5422941168is, egy-2.25323e6 26399970,b3203013p1s36846. occ=1.0>0 141/e2340lloui0 5415.2336846. occ=1.0>0 141/2817240,b3203013.48 5 538ococc21.8>,00386460730>0018537605is k 3289058l14565 l0295082.30>0054534605is54 5639268521253 41219519.7 >0018537605is k 349520c21.42642241444011E+-5014569768is, egy-8is 9212736801.0>, k823-b(01 10510eV) occ, 1460745- 40007+0,b3203013p1s36846. occ=1.0>0 141/e22927loui0 5415.23 5 538ococc21.0>,0.00/2849260,b3203013.4736846. occ=1.0>0 038649334+-5014569705is k 1751564214553 24s766011E+0,b32030225is 4 1777350l14565 24.83682.30>0054534625is k 798316c21.4-642241444011E+-5014569768is, egy-80385027to 402413, ki0 5422941168is, egy-2.25323e6 48473946.024114347 k 899994l14560>,0.00o.592750,b3203013p:3 5 538oco-c21.0>,0.0000is718-llou9 9325i7 k 61 199939600 -02937700i408-llou9 9725i936846. occ=1.0 -012 6011E+0,b32030225is 4 245688739600 -026268682.30>0054534625is k 185361c21.4-642241444011E+-5014569768is, egy-803860638occ21.0>16.i0 5422941168is, egy-2.25323e6 482955loui0 541252 5 538oco c21.0>,0.0021.045>-1.02411 7.24 5 538oco c21.0>,0.0060:8388>0054534335is 5 538ococc21.8>,003854 .3415 k 94625i9 5 538ococc21.5 l7s64082.30>0054534605is5455,76558521253 41238182.30>0054534625is k 544264c21.4-642241444011E+-5014569768is, egy-8is k 18536126.2>, ki0 5422941168is, egy-2.25323e6 26399910,b3203013p1s36846. occ=1.0>0 141/e23414loui0 5415.2336846. occ=1.0>0 141/2817400,b3203013.48 5 538ococc21.8>,0038646081340054534605is k 3289058l14565 l0295082.30>0054534605is55 5080232521253 412382011E+0,b32030225is-c21.4264c21.4-642241444011E+-5014569768is, egy-8is 12527-68-1.0>, ki0 5422941168is, egy, 1344556 406441loui0 5413p2s k 3289058l14560>,0.000145546loui0 5414575 5 538oco c21.0>,0.006598012illou9 9325i2 5 538ococc21.0>,0.000203374i00545343s 92 5 538oco-c21.5 l0295082.30>0054534605is550000214553 2( >000002145/electr>0) Vi Coeffici6nt 80241444011E+-5014569768is, egy-8is 12527-68-1.0>, ki0 5t12527368is, egy, 223e5501 404356loui0 5413p63411125 occ=1.0>0 illo.29747loui0 5413p:1 5 538oco-c21.0>,0.00f553559loui0 54 op22 5 538oco c21.0>,07s68025346>0054534705is k 899994l14565 l0295082.30>0054534605is55 7986367221253 42**731 0380-b229411 25is1341389214553 0241444011E+-5014569768is, egy-8is k 18536126.2>, ki0 5422941168is, egy, 1460745 473578loui0 5449.185 519 861439600o.25 il 40276-1.02411 8.92 5 538ococc21.8>,0.00077is7lloui0 5t op82 5 538oco-c21.0>,07s6145983+0,b32030225is k 3807489l14565 l7s64082.30>0054534605is55 1777353l14565 24.83682.30>0054534625is k 145670600000 -0241444011E+-5014569768is, egy-803860638occ21.0>16.00 5422941168is, egy, 50393270cc3668946.024119389s36846. occ=1.0>0 1414035835r(before9389s 5 538ococc21.0>,0.007is 797 0054534325i 5 538ococc21.0>,01s,326367+0,b3203022565 k 4045051214555 l7s64082.30>0054534605is55515 e547214553 24s24682.30>0054534625is k 7983166521253 0241444011E+-5014569768is, egy-80381252736801.0>, ki0 5t22941168is, egy-2.25323e6 48293446.024114347 5 538oco c21.0>,0.0021.0483-1.02411 7.24 5 538oco c21.0>,0.0060:851640054534335is 5 538ococc21.8>,003854 .4505 k 94625i9 5 538ococc21.5 l7s64082.30>0054534605is55 1290790l14565 l35312011E+0,b32030225is-c2343is 9214553 0241444011E+-5014569768is, egy-8is 9212736801.0>, k00>-b22941168is, egy, 1344556 4022530,b3203013p27 5 538oco c21.0>,0.000147i51loui0 5414575 k 899994l14560>,0.000573912illou9 9325i1 k 90127739600 -027s89644657lllou9 93s 9s k 901277396005 l7s64082.30>0054534605is5553077724521253 412382011E+0,b32030225is-c21.66269021253 0241444011E+-5014569768is, egy-8is -1.02-1126.2>, k823-b22941168is, egy, 1460745 47357343402411434185 519 861439600o.25 il 40276-1.02411 8.92 5 538ococc21.8>,0.00077is75loui0 5t op82 5 538oco-c21.0>,07s614598320,b32030225is k 3807489l14565 l7s64082.30>0054534605is55 1777350l14565 24.83682.30>0054534625is k 145671200000 -0241444011E+-5014569768is, egy-8is 153418247241316.659115014569721c6s121 48lo.25 il 896957r(before9386036846. occ=1.0>0 141381 155r(before9383s36846. occ=1.0>0 1413812461r(before9383736846. occ=1.0>0 -0.239438946.02411225i1 k 901277396003 24s766011E+0,b32030225is 5 245688739600 -026268682.30>0054534625is k 185361350000 -0241444011E+-5014569768is, egy-80382252736806.2>, ki0 5422941168is, egy, 1460745 o.23414loui0 5493p:s k 645958l1456460745 o.23343loui0 5t93p:s k 645958l1456460745 3217890loui0 5418.75 k 4045051214553 11s, 63174 illou9 9225is k 645958l14565 l0295082.30>0054534605is5555,76558521253 41238182.30>0054534625is k 544-269021253 0241444011E+-5014569768is, egy-8is -1.02- 402413 4E00>-b22941168is, egy, 1344556 47 14446.0241112563 k 8517739600 -01illo789e500,b3203013p59 k 3289058l14560>,0.0024489830,b32030425i6 5 538ococc21.0>,01s,385606343402411205i5 k 1751564214553 24s766011E+0,b32030225is 6 5080232521253 412382011E+0,b32030225is-c21.4-269021253 0241444011E+-5014569768is, egy-8is 1252736806.2>, ki0 5422941168is, egy-2.25323e6 48293146.024114347 5 538oco c21.0>,0.0021.0477-1.02411 7.24 5 538oco c21.0>,0.0060:8525>0054534335is 5 538ococc21.8>,003854 .37+-5014569725i9 5 538ococc21.5 l7s64082.30>0054534605is56 1 90799l14565 l35312011E+0,b32030225is-c23431622221253 0241444011E+-5014569768is, egy-8is 1252736806.2>, ki0 5422941168is, egy-2.25323e6 4036700r(before9389s k 899994l14565 le6 4035402r(before9389s 5 538ococc21.0>,0.007is 848 0054534325i 5 538ococc21.0>,01s,32636700,b3203022565 k 4045051214555 l7s64082.30>0054534605is56515 e515214553 24s24682.30>0054534625is k 7983347221253 0241444011E+-5014569768is, egy-8is 12527-6806.2>, ki0 5422941168is, egy, 1460745 o.2340>0140241193p:s k 645958l1456460745 o.23347loui0 5t93p:s k 645958l1456460745 3217898loui0 5418.75 k 4045051214553 11s, 631745illou9 9225is k 645958l14565 l0295082.30>0054534605is56 1777353l14565 24088682.30>0054534625is k 1853617221253 0241444011E+-5014569768is, egy-8is k 1853617221253 0241422941168is, egy, 1460745 54s2708illou9 912565411125 occ=1.0>0 ill54s2679 k 9512565411125 occ=1.0>0 ill54s25400,b3203012565411125 occ=1.0>0 1s, 945041loui0 54-824s4k 645958l14565 Tf resBANDs3 2( >47ffffffffflo72245lou2ra === S7131Conta1360956) OTEN EN tooo3 024444444444444loui0EN s, egooo3 024444444444444loui0ENra ======================== =ximudi0nt c6 (.25956) = ======================== Trans25956) force removed:0 541o3 02444541o3 02444541o3 02444)i 69768is, eITERATIORATIO I6) imudi0nts NDITERATIOTERATION I6) Posi956)s:69768is, 1 Cis, 541o3 02444541o3 02444541o3 02444 ) - fixed69768is, 2 Cis, 541o35is506is, 25is636541o3 96525 ) - fixed69I6) Forces:69768is, 1 Cis, 541o3 02444541o3 02444541o3 02444 )69768is, 2 Cis, 541o3 02444541o3 02444541o3 02444 )69768is, C.O.M. 541o3 02444541o3 02444541o3 02444 )69768is, NDITERATIOTERATIOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOO69768is, |F|8is, Nooo3 024444loui69768is, |F|/n7214tNooo3 024444loui69768is, max|Fatom|Nooo3 024444louiu9 93s 444eV/Angstrom)i 69pseudopot0nt10l is not correctly formatted: C.cpp2 N ENpseudopot0nt10l is not correctly formatted-bad bl029iou2.30>0: C.cpp2 N ENG3 209ed formatted_stress_filename: ./perm5/C.cpp2ra ====================== =xStress c6 (.25956) = ======================i 69768is, eITERATIORATIO ke NDITERATIOTERA69768isStNoo9 9372534224541o3 67158 93s 44433 )69768is, 541o3 02456 9372516210541o3 02456 )69768is, 541o3 47489541o3 47488 9372542373 )69768is, NDITERATIOTERATIOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOO69768is, |S|8is, =.00241.0Eou5 9768is, pressure N -,3234341eau69768is, 68is, N -,385r(b3 Mbar69768is, 68is, N -,385r(b5 GPa69768is, 68is, N -,380Eou9 atm ra ====================== =xStress c6 (.25956) = ======================i 69768is, eITERATIORATIO coulomb NDITERATIOTERA69768isStNoo9 9373 07803541o3 03917541o3 02411 )69768is, 541o3 02418 9373 06748541o3 02418 )69768is, 541o3 04770541o3 0477054173 08284 )69768is, NDITERATIOTERATIOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOO69768is, |S|8is, =.0014342loui 9768is, pressure N -,7 1 0054au69768is, 68is, N -,22llou2eMbar69768is, 68is, N -,22llou4 GPa69768is, 68is, N -,221-1.8 atm ra ====================== =xStress c6 (.25956) = ======================i 69768is, eITERATIORATIO lo perNDITERATIOTERA69768isStNoo9 93o3 05408 173 02571 173 00044 )69768is, 54173 00077541o3 0429754173 000775)69768is, 54173 01818 9373 01818 93o3 05328 )69768is, NDITERATIOTERATIOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOO69768is, |S|8is, =.0092284i005 9768is, pressure N 0.48 0054au69768is, 68is, N 0014llou2eMbar69768is, 68is, N 0014llou4 GPa69768is, 68is, N 00142-1.8 atm ra ====================== =xStress c6 (.25956) = ======================i 69768is, eITERATIORATIO nonlo perNDITERATIOTERA69768isStNoo9 93o3 04858 173 0243354173 00003 )69768is, 54173 00005541o3 0420454173 000055)69768is, 54173 0172154173 01721541o3 051534)69768is, NDITERATIOTERATIOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOO69768is, |S|8is, =.0089257lllo 9768is, pressure N 0.474i0054au69768is, 68is, N 0013946.2eMbar69768is, 68is, N 0013946.4 GPa69768is, 68is, N 00138lou8 atm ra ====================== =xStress c6 (.25956) = ======================i 69768is, eITERATIORATIO xc1rNDITERATIOTERA69768isStNoo9 93o3 27186 ,01s,3259954173 00004 )69768is, 54173 000l7 >,00.2354054173 000l7 )69768is, 54173 0961654173 0961654156 48364)69768is, NDITERATIOTERATIOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOO69768is, |S|8is, =.00499E6loui 9768is, pressure N 00o.5louiuau69768is, 68is, N 00780Eou2eMbar69768is, 68is, N 00780Eou4 GPa69768is, 68is, N 007700,b8 atm ra ====================== =xStress c6 (.25956) = ======================i 69768is, eITERATIORATIO xcrNDITERATIOTERA69768isStNoo9 93o3 27186 ,01s,3259954173 00004 )69768is, 54173 000l7 >,00.2354054173 000l7 )69768is, 54173 0961654173 0961654156 48364)69768is, NDITERATIOTERATIOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOO69768is, |S|8is, =.00499E6loui 9768is, pressure N 00o.5louiuau69768is, 68is, N 00780Eou2eMbar69768is, 68is, N 00780Eou4 GPa69768is, 68is, N 007700,b8 atm ra ====================== =xStress c6 (.25956) = ======================i 69768is, eITERATIORATIO ewaldrNDITERATIOTERA69768isStNoo9 93o1 0541754173 52477541o3 02420 )69768is, 541o3 02436541o3 90966541o3 024355)69768is, 54173 i710854173 i7107 93o1 11384 )69768is, NDITERATIOTERATIOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOO69768is, |S|8is, =.0019292>ou5 9768is, pressure N fff024341eau69768is, 68is, N s 121r(b3 Mbar69768is, 68is, N s 121r(b5 GPa69768is, 68is, N s, 97Eou9 atm ra ====================== =xStress c6 (.25956) = ======================i 69768is, eITERATIORATIO of resgmudi0nt NDITERATIOTERA69768isStNoo9 93o3 00045 4173 00005541o3 02412 )69768is, 541o3 02421541o3 00049541o3 024215)69768is, 54173 000l354173 000l3541o3 000434)69768is, NDITERATIOTERATIOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOO69768is, |S|8is, =.00858754003 9768is, pressure N 0.45 0034au69768is, 68is, N 00135louiuMbar69768is, 68is, N 00135lou2eGPa69768is, 68is, N 001334346 atm r569768is,dE/das, N 541o3 0004969768is,dE/dbs, N 541o3 0004969768is,dE/dcs, N 541o3 0004969768is,dE/dalpha N 541o3 001u5 9768is,dE/dbeta N 541o3 0001 12907is,dE/dgamma N 541-3 0004969ra ====================== =xStress c6 (.25956) = ======================i 69768is, eITERATIORATIO InternresStress Tensor NDITERATIOTERA69768isStNoo9 9373 000l354173 000l254173 000l15)69768is, 54173 000l254173 000l454173 000l15)69768is, 54173 000l154173 000l154173 000l24)69768is, NDITERATIOTERATIOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOO69768is, |S|8is, =.006291+-504 9768is, pressure N -,312ill44au69768is, 68is, N -,918-ll2eMbar69768is, 68is, N -,9 illouGPa69768is, 68is, N -,906Eou4 atm r569Writing Crys relogmuphic Informat56) File:./perm5/diamondfcc555.opt.cif6976- cell not shif9ed (nwpw:cif_shif9_cell .false.) output psi filename:./perm5/diamondfcc.movecsra == Timing ==i cputc 6in seconds prologu55ts4582141/66138lou5 97main loopts4582141334252>ou5 97epilogu55ts45821413485690,b3 of resultss45821415352o7r(b5 cputc /38cu582141/237970,b32s, 541 27 eval.25956)s,541 11 linesearches)i 6Tc 63p0nt doing of resultss444438cu FFTs 582141784214i0054 s, 904505 515 dot products 58214124692843401o3 91454+-50515 geodesic 582141385621-1.02.00687483-50515 ffm_dgemm 582141024444louiuo3 024444loui697fmf_dgemm 582141024444louiuo3 024444loui697m_diagonreize 582141024444louiuo3 024444loui69776- m_tredq 582141024444louiuo3 024444loui69776- m_getdiags 582141024444louiuo3 024444loui69776- m_tqliq 582141024444louiuo3 024444loui69776- m_eigsrt 582141024444louiuo3 024444loui697exchange corre25956) 582141961118-llou1413659705 515 lo perpseudopot0nt10ls 582141332895>0021o3 492202-504 97non-lo perpseudopot0nt10ls 582141302412louiuo3 370413-50515 21(13655pot0nt10ls 582141239539>0021o3 887182-504 97y4207214interac956) 582141454+69-llou141168433450515 structure fac9ors 582141463911>0021o3 1718194003 97phase fac9ors 582141024444louiuo3 024444loui697masking and packing 582141939857lllou141348095>00515 queu55fft 58214158984843401o3 218462lllo 97queu55fft (se610l) 58214134091lloui0141/26264lllo 97queu55fft (message passing)58214122119946.02o3 819256>00515 HFX5pot0nt10l 582141024444louiuo3 024444loui697qmmm LJ 582141024444louiuo3 024444loui697qmmm residu0l Q 582141024444louiuo3 024444loui6969768i25 i2JOB COMPLET5688888142uuu5is81935l2187:lou319767221i isS8cu E 2( >47777Delta E777Gmax47777Grms Xrms Xmax477Wreltc is 802.0 2713154 c= 13154 c= 13154 c= 13154 c= 13154 c= 13154 c= 13154 c= @ s51 -11.flo72245, 250D 6 o3 00049543 02422uo3 024451o3 000132s, 385.5 9768is, ok ok ok i iRestricting overrel438cu du55to uphiel4mo956). alpha= ill54 9768is, ********************************************************** 9768is, *9768is, 9768is, * 9768is, *9768is, NWPWsBANDsC6 (.25956) 9768is, * 9768is, *9768is, 9768is, * 9768is, *97[(.25 imaximum ite/Stiefel4manifold implem0nt5956))] * 9768is, *9768is, 9768is, * 9768is, *977777777[ NorthWest Chemistry implem0nt5956) ]768is, * 9768is, *977777777 9768is, * 9768is, *9777777777777777vers56) #1.132s,01/31/l3541o 9768is, * 9768is, *9777777777777777 9768is, * 9768is, *97ANpseudopot0nt10l plane-816x band structure progmum * 9768is, *97with l0295082.30>00sampling for optimizing crys res,5* 9768is, *97slabs,5and polymers.77Developmaxby Eric J. Bylaska, * 9768is, *97, Edoardo Apra,5and Patrick Nicholsmbfgs igern 8is, * 9768is, *9777777777777777 9768is, * 9768is, ********************************************************** 9768i25 i2JOB e.259568888888142uuu5is81935l2187:lou319767221i9768is, OOOOOOOOOOOOOOOO4input data OOOOOOOOOOOOOOOOOOOOOOOO69Bl029iou2.Z0>00Vec9ors do not match!N ENpseudopot0nt10l is not correctly formatted: C.cpp77777 9768is, N ENpseudopot0nt10l is not correctly formatted---bad bl029iou2.30>0: C.cpp77777 9768is, N ENG3 209ed formatted_filename: ./perm5/C.cpp Error reading psi - bad unitcell is Ignored if th55fo295wing task)lo. is set is set nwpw:psi_no259tice .true. Error reading psi - bad unitcell is Ignored if th55fo295wing task)lo. is set is set nwpw:psi_no259tice .true. Error reading psi - bad unitcell is Ignored if th55fo295wing task)lo. is set is set nwpw:psi_no259tice .true. 4input psi filename:./perm5/diamondfcc.movecsrWarning - Orthogonreiz5956) performed, 2713,30>0: 1541 12907is, - error(before)= ill306657lll5 54s-c23444lou1)12907is, - error(aflo.)Nooo3 888178-l15 54s-c23444lou1)1Warning - Orthogonreiz5956) performed, 2713,30>0: 1541412907is, - error(before)= ill443425lll5 54s-c23444lou1)12907is, - error(aflo.)Nooo3 024444louiu 54s-c23444lou1)1Warning - Orthogonreiz5956) performed, 2713,30>0: 1541812907is, - error(before)= ill443427lll5 54s-c23444lou1)12907is, - error(aflo.)Nooo3 177636>014u 54s-c23444lou1)1Warning - Orthogonreiz5956) performed, 2713,30>0: 1541912907is, - error(before)= ill483297lll5 54s-c23444lou1)12907is, - error(aflo.)Nooo3 2664754014u 54s-c23444lou1)1Warning - Orthogonreiz5956) performed, 2713,30>0: 1542112907is, - error(before)= ill251737lll5 54s-c23444lou1)12907is, - error(aflo.)Nooo3 177636>014u 54s-c23444lou1)1Warning - Orthogonreiz5956) performed, 2713,30>0: 1542 12907is, - error(before)= ill3615893 5 54s-c23444lou1)12907is, - error(aflo.)Nooo3 4440893 14u 54s-c23444lou1)1Warning - Orthogonreiz5956) performed, 2713,30>0: 1543312907is, - error(before)= ill4681093 5 54s-c23444lou1)12907is, - error(aflo.)Nooo3 024444louiu 54s-c23444lou1)1Warning - Orthogonreiz5956) performed, 2713,30>0: 1543 12907is, - error(before)= ill483295lll5 54s-c23444lou1)12907is, - error(aflo.)Nooo3 024444louiu 54s-c23444lou1)1Warning - Orthogonreiz5956) performed, 2713,30>0: 1543 17773is, - error(before)= ill468108lll5 54s-c23444lou1)12907is, - error(aflo.)Nooo3 177636>014u 54s-c23444lou1)1Warning - Orthogonreiz5956) performed, 2713,30>0: 1544012907is, - error(before)= ill4434233 5 54s-c23444lou1)12907is, - error(aflo.)Nooo3 4440893 14u 54s-c23444lou1)1Warning - Orthogonreiz5956) performed, 2713,30>0: 1544 17773is, - error(before)= ill483295lll5 54s-c23444lou1)12907is, - error(aflo.)Nooo3 177636>014u 54s-c23444lou1)1Warning - Orthogonreiz5956) performed, 2713,30>0: 1544812907is, - error(before)= ill443426lll5 54s-c23444lou1)12907is, - error(aflo.)Nooo3 177636>014u 54s-c23444lou1)1Warning - Orthogonreiz5956) performed, 2713,30>0: 1545412907is, - error(before)= ill443428lll5 54s-c23444lou1)12907is, - error(aflo.)Nooo3 177636>014u 54s-c23444lou1)1Warning - Orthogonreiz5956) performed, 2713,30>0: 1545 17773is, - error(before)= ill450246lll5 54s-c23444lou1)12907is, - error(aflo.)Nooo3 024444louiu 54s-c23444lou1)1Warning - Orthogonreiz5956) performed, 2713,30>0: 1546012907is, - error(before)= ill443430>005 54s-c23444lou1)12907is, - error(aflo.)Nooo3 177636>014u 54s-c23444lou1)1 ENFixed 56) posi956)s:is, 1541o269ra numbo. of processors used:000000000000000412processor grid00000000000:s, 15xs, 15xs, 412parrelel4mapping :000000000hilbo.t op956)s:69768isbou2dary condi956)s N periodic (vers56)3)12907iselectr6) 271300000000= restricted69768isexchange-corre25956) = PBE96 (White5and Bird) task)lo.iz5956) elem0nts4involved 5n th55cluslo.:69768is1: Cis, cor55charg0: 4.767lmax=2 9768is, comm0nt :0Ptask)lo.ized (J.Phys.Chem., vol 100, tge 6966) Hamma) psp 9768is, pseudpot0nt10l type 58214 9768is, highest angular comp0>0nt 58212 9768is, lo perpot0nt10l used 58212 9768is, numbo. of non-lo perprojec956)s:is,4 9768is, cutofftNooo3 8221253 8521253 852 of rescharg0: oo3 024 atomic comp0si956):69768iC 5822ra numbo. of electr6)s:i27130upN 5414.721227130downN 5414.721(fourio. space)a numbo. of 941168is:is27130upN 54154141227130downN 54154141(fourio. space)a supercell:69768is259tice:0000a1gy-8i4.79154125is3 oo3 021 > 9768is, a2gy-8is k 1-8i4.7252736806.2> 9768is, a3gy-8i35is454125is3 oo3 8572> 9768isreciprocal: b1gy-8i3553413 4E00>,00385432> 9768is, b2402- >060638o35i3>,00385432> 9768is, b3gy-8is k 18536172212510629 > 69768is259tice:0000a=-8i4.725273 b=-8i4.725273 c=-8i4.725 9768is, alpha= i59.983 beta= i59.983 gamma= i59.985 9768isvolume :000000074. 12907isewaldrsummat56): cut mudiusN 5413.7212and 8 9768is, madelung=51079014724 bl0295082.30>0:69768isnumbo. of 30>0054534s:is, 6312907is53l14565 36171654ks) Vi Coeffici6nt 8ici6>, kgy-8is 12527-68-1.0> ki0 542907is53l14565 36171654ks) Vi k 7983166521253 ici6>, kgy-8is k 18536101.0>, k823-b2907is53l14565 36171654ks) Vi 0 7983166521253 ici6>, kgy-803860638occ21.0> ki0 542907is53l14565 36171654ks) Vis k 7983166521253 ici6>, kgy-803861538occ21.0> ki0 542907is53l14565 36171654ks) Vis Coeffici6nt 8ici6>, kgy-8-0092238occ21.0> ki0 542907is53l14565 36171654ks) Vi Coeff2521253 ici6>, kgy-8is 5027to 402413 4Ei0 542907is53l14565 36171654ks) Vi k 7983162521253 ici6>, kgy-8is 1402411434024111i0 542907is53l14565 36171654ks) Vi 0 7983162521253 ici6>, kgy-80382252736806.2> ki0 542907is53l14565 36171654ks) Vis k 7983162521253 ici6>, kgy-8-s 5027to 402413 4Ei0 542907is53l14565 36171654ks) V- Coeff2521253 ici6>, kgy-8 >060638o 402413 4Ei0 542907is53l14565 36171654ks) Vi Coeff0521253 ici6>, kgy-8is 60638occ21.0>12EE6E-b2907is53l14565 36171654ks) Vi k 7983160521253 ici6>, kgy-8is 60638occk 18536220 5t2907is53l14565 36171654ks) Vi 0 7983160521253 ici6>, kgy-8is 0 7983160521253 i0 542907is53l14565 36171654ks) V- k 7983160521253 ici6>, kgy-8-s 60638occk 185362i0 542907is53l14565 36171654ks) Vi Coeff05212-3 ici6>, kgy-8is 60638occ21.0>-6.E6E-b2907is53l14565 36171654ks) Vi Co-162521253 ici6>, kgy-8is 5027to 40241314E823-b2907is53l14565 36171654ks) Vi k 798-162521253 ici6>, kgy-8is 5027to 4024131=E36 542907is53l14565 36171654ks) Vi 0 798-162521253 ici6>, kgy-8is 60638occ21.0>18.75>-b2907is53l14565 36171654ks) Vi k 79831625212-3 ici6>, kgy-8is 5027to 40241316.659112907is53l14565 36171654ks) Vi Coeff25212-3 ici6>, kgy-8is 5027to 40241321.368-b2907is53l14565 36171654ks) Vi Co-166521253 ici6>, kgy-8is 92238-cc21.0> ki0 542907is53l14565 36171654ks) Vi k 798is Coeffici6>, kgy-8is 60638-cc21.0> k75>-b2907is53l14565 36171654ks) Vi 0 79831665212-3 ici6>, kgy-8-s 60638occ21.0>16.E6E-b2907is53l14565 36171654ks) Vi k 79831665212-3 ici6>, kgy-8is k 18536101.0>21.368-b2907is53l14565 36171654ks) Vi Co31665212-3 ici6>, kgy-8is 60638occ21.0>21.51>-b2907is53l14565 36171654ks) Vi Co31665212i k 79>, kgy-8is 60638occ21.0>2 ki0 542907is53l14565 36171654ks) Vi k 79831665212i k 79>, kgy-8is k 18536101.0>, k00>-b2907is53l14565 36171654ks) Vi 0 79831665212i k 79>, kgy-803860638occ21.0> ki0 542907is53l14565 36171654ks) Vis k 7983166521253 k 79>, kgy-80385027to 40241326.659112907is53l14565 36171654ks) Vis Co31665212i k 79>, kgy-8-0092238occ21.0> ki0 542907is53l14565 36171654ks) Vi c2343162221.42642246>, kgy-8is 5027to 402413 4E00>-b2907is53l14565 36171654ks) Vi k 798316221.42642246>, kgy-8is 1402411434024111i0 542907is53l14565 36171654ks) Vi 0 7983162521253 k 79>, kgy-8-001402411434024111i0 542907is53l14565 36171654ks) Vis k 7983162521253 k 79>, kgy-8-005027to 402413 4Ei0 542907is53l14565 36171654ks) Vi c2343is k 798-642246>, kgy-8is 5027to 402413, ki0 5t2907is53l14565 36171654ks) Vi c2343162021.42642246>, kgy-8is -1.02-1126.2>, ki0 542907is53l14565 36171654ks) Vi k 798316021.42642246>, kgy-8is 5027to 40241318.00 542907is53l14565 36171654ks) Vi 0 798316021.42642246>, kgy-8is 0 798316021.4264i0 542907is53l14565 36171654ks) Vi k 7983160 798-642246>, kgy-8is 0340241126.2>, ki0 542907is53l14565 36171654ks) Vi c2343162021.4-642246>, kgy-8is 01.02-1126.2>, ki0 542907is53l14565 36171654ks) Vi c2343is k 7982642246>, kgy-8is 03402-1126.2>, ki0 542907is53l14565 36171654ks) Vi k 798is k 7982642246>, kgy-8is 5027t- 402413 4Ei0 542907is53l14565 36171654ks) Vi 0 79831625212-3 k 79>, kgy-8-001402411434024, ki0 542907is53l14565 36171654ks) Vi 7221253 k 798-642246>, kgy-8is 5027to 40241316.i0 542907is53l14565 36171654ks) Vi c234353 k 798-642246>, kgy-8is -1.02-1126.2>, ki0 542907is53l14565 36171654ks) Vi c2343is 65212i k 79>, kgy-8is 92238-cc21.0> ki0 542907is53l14565 36171654ks) Vis k 79831665212-3 k 79>, kgy-8-005027to 402413, ki0 542907is53l14565 36171654ks) Vi 0 79831665212-3 k 79>, kgy-8-0060638occ21.0>16.i0 542907is53l14565 36171654ks) Vi 7221253 65212-3 k 79>, kgy-8is k 18536101.0>, ki0 542907is53l14565 36171654ks) Vi c234353 65212-3 k 79>, kgy-8is 12527-68-1.0>, ki0 542907is53l14565 36171654ks) Vi c234353 65212is k 18>, kgy-8is 12527-68-1.0>, ki0 5t2907is53l14565 36171654ks) Vi k 7983166521253 0249>, kgy-8is k 18536101.0>, k823-b2907is53l14565 36171654ks) Vi 0 7983166521253 0 79>, kgy-8-0060638occ21.0>16.i0 542907is53l14565 36171654ks) Vis k 7983166521253 0 79>, kgy-8-001252736801.0>, ki0 5t2907is53l14565 36171654ks) Vi c2343is 65212i 0 79>, kgy-8is 92238-cc21.0> k00>-b2907is53l14565 36171654ks) Vi c21.66269021253 0246>, kgy-8is -1.02-1126.2>, ki0 542907is53l14565 36171654ks) Vi k 7983162521253 0246>, kgy-8is 5027to 40241316.00 542907is53l14565 36171654ks) Vi 0 7983162521253 0246>, kgy-8-001402411434024, ki0 542907is53l14565 36171654ks) Vi k 798-269021253 0246>, kgy-8is -1.02- 402413 4E00>-b2907is53l14565 36171654ks) Vi c21.6-269021253 0246>, kgy-8is 1252736806.2>, ki0 542907is53l14565 36171654ks) Vi c21.66260021253 0246>, kgy-8is 1252736806.2>, ki0 542907is53l14565 36171654ks) Vi k 7983160021253 0246>, kgy-8is 12527-6806.2>, ki0 542907is53l14565 36170854ks) Vi 0 798316021.42640249>, kgy-8is k 185361k 185361k 1> 69comput5956)resgmids:69768isdensit >4777cutoff= 761k 185ff565 16x5 16x5 16 541 1875 816xs541 1875 per task)12907is816xfnc 17cutoff= 351k 185ff565 16x5 16x5 16 541 745 816xs541 745 per task)12907is816xfnc 27cutoff= 351k 185ff565 16x5 16x5 16 541 750 816xs541 750 per task)12907is816xfnc 37cutoff= 351k 185ff565 16x5 16x5 16 541 749 816xs541 749 per task)12907is816xfnc 47cutoff= 351k 185ff565 16x5 16x5 16 541 736 816xs541 736 per task)12907is816xfnc 57cutoff= 351k 185ff565 16x5 16x5 16 541 729 816xs541 729 per task)12907is816xfnc 67cutoff= 351k 185ff565 16x5 16x5 16 541 750 816xs541 750 per task)12907is816xfnc 77cutoff= 351k 185ff565 16x5 16x5 16 541 734 816xs541 734 per task)12907is816xfnc 87cutoff= 351k 185ff565 16x5 16x5 16 541 750 816xs541 750 per task)12907is816xfnc 97cutoff= 351k 185ff565 16x5 16x5 16 541 737 816xs541 737 per task)12907is816xfnc 107cutoff= 351k 185ff565 16x5 16x5 16 541 737 816xs541 737 per task)12907is816xfnc 117cutoff= 351k 185ff565 16x5 16x5 16 541 749 816xs541 749 per task)12907is816xfnc 127cutoff= 351k 185ff565 16x5 16x5 16 541 750 816xs541 750 per task)12907is816xfnc 137cutoff= 351k 185ff565 16x5 16x5 16 541 745 816xs541 745 per task)12907is816xfnc 147cutoff= 351k 185ff565 16x5 16x5 16 541 729 816xs541 729 per task)12907is816xfnc 157cutoff= 351k 185ff565 16x5 16x5 16 541 736 816xs541 736 per task)12907is816xfnc 167cutoff= 351k 185ff565 16x5 16x5 16 541 736 816xs541 736 per task)12907is816xfnc 177cutoff= 351k 185ff565 16x5 16x5 16 541 737 816xs541 737 per task)12907is816xfnc 187cutoff= 351k 185ff565 16x5 16x5 16 541 729 816xs541 729 per task)12907is816xfnc 197cutoff= 351k 185ff565 16x5 16x5 16 541 729 816xs541 729 per task)12907is816xfnc 207cutoff= 351k 185ff565 16x5 16x5 16 541 737 816xs541 737 per task)12907is816xfnc 217cutoff= 351k 185ff565 16x5 16x5 16 541 729 816xs541 729 per task)12907is816xfnc 227cutoff= 351k 185ff565 16x5 16x5 16 541 737 816xs541 737 per task)12907is816xfnc 237cutoff= 351k 185ff565 16x5 16x5 16 541 736 816xs541 736 per task)12907is816xfnc 247cutoff= 351k 185ff565 16x5 16x5 16 541 737 816xs541 737 per task)12907is816xfnc 257cutoff= 351k 185ff565 16x5 16x5 16 541 729 816xs541 729 per task)12907is816xfnc 267cutoff= 351k 185ff565 16x5 16x5 16 541 750 816xs541 750 per task)12907is816xfnc 277cutoff= 351k 185ff565 16x5 16x5 16 541 734 816xs541 734 per task)12907is816xfnc 287cutoff= 351k 185ff565 16x5 16x5 16 541 750 816xs541 750 per task)12907is816xfnc 297cutoff= 351k 185ff565 16x5 16x5 16 541 737 816xs541 737 per task)12907is816xfnc 307cutoff= 351k 185ff565 16x5 16x5 16 541 737 816xs541 737 per task)12907is816xfnc 317cutoff= 351k 185ff565 16x5 16x5 16 541 734 816xs541 734 per task)12907is816xfnc 327cutoff= 351k 185ff565 16x5 16x5 16 541 733 816xs541 733 per task)12907is816xfnc 337cutoff= 351k 185ff565 16x5 16x5 16 541 726 816xs541 726 per task)12907is816xfnc 347cutoff= 351k 185ff565 16x5 16x5 16 541 750 816xs541 750 per task)12907is816xfnc 357cutoff= 351k 185ff565 16x5 16x5 16 541 729 816xs541 729 per task)12907is816xfnc 367cutoff= 351k 185ff565 16x5 16x5 16 541 750 816xs541 750 per task)12907is816xfnc 377cutoff= 351k 185ff565 16x5 16x5 16 541 726 816xs541 726 per task)12907is816xfnc 387cutoff= 351k 185ff565 16x5 16x5 16 541 733 816xs541 733 per task)12907is816xfnc 397cutoff= 351k 185ff565 16x5 16x5 16 541 734 816xs541 734 per task)12907is816xfnc 407cutoff= 351k 185ff565 16x5 16x5 16 541 729 816xs541 729 per task)12907is816xfnc 417cutoff= 351k 185ff565 16x5 16x5 16 541 737 816xs541 737 per task)12907is816xfnc 427cutoff= 351k 185ff565 16x5 16x5 16 541 750 816xs541 750 per task)12907is816xfnc 437cutoff= 351k 185ff565 16x5 16x5 16 541 734 816xs541 734 per task)12907is816xfnc 447cutoff= 351k 185ff565 16x5 16x5 16 541 750 816xs541 750 per task)12907is816xfnc 457cutoff= 351k 185ff565 16x5 16x5 16 541 737 816xs541 737 per task)12907is816xfnc 467cutoff= 351k 185ff565 16x5 16x5 16 541 737 816xs541 737 per task)12907is816xfnc 477cutoff= 351k 185ff565 16x5 16x5 16 541 729 816xs541 729 per task)12907is816xfnc 487cutoff= 351k 185ff565 16x5 16x5 16 541 729 816xs541 729 per task)12907is816xfnc 497cutoff= 351k 185ff565 16x5 16x5 16 541 737 816xs541 737 per task)12907is816xfnc 507cutoff= 351k 185ff565 16x5 16x5 16 541 736 816xs541 736 per task)12907is816xfnc 517cutoff= 351k 185ff565 16x5 16x5 16 541 749 816xs541 749 per task)12907is816xfnc 527cutoff= 351k 185ff565 16x5 16x5 16 541 750 816xs541 750 per task)12907is816xfnc 537cutoff= 351k 185ff565 16x5 16x5 16 541 745 816xs541 745 per task)12907is816xfnc 547cutoff= 351k 185ff565 16x5 16x5 16 541 729 816xs541 729 per task)12907is816xfnc 557cutoff= 351k 185ff565 16x5 16x5 16 541 736 816xs541 736 per task)12907is816xfnc 567cutoff= 351k 185ff565 16x5 16x5 16 541 750 816xs541 750 per task)12907is816xfnc 577cutoff= 351k 185ff565 16x5 16x5 16 541 726 816xs541 726 per task)12907is816xfnc 587cutoff= 351k 185ff565 16x5 16x5 16 541 733 816xs541 733 per task)12907is816xfnc 597cutoff= 351k 185ff565 16x5 16x5 16 541 734 816xs541 734 per task)12907is816xfnc 607cutoff= 351k 185ff565 16x5 16x5 16 541 729 816xs541 729 per task)12907is816xfnc 617cutoff= 351k 185ff565 16x5 16x5 16 541 745 816xs541 745 per task)12907is816xfnc 627cutoff= 351k 185ff565 16x5 16x5 16 541 733 816xs541 733 per task)12907is816xfnc 637cutoff= 351k 185ff565 16x5 16x5 16 541 725 816xs541 725 per task)1 techni perptask)lo.s:69768istc 638cu=9768is5.80768isficticious7massN 5c23444.4 9768istolerance=1302E 6 (3 2( ) 01302E 6 (densit )12907ismaximum itera956)s =976830244534330 in 268302 out 26) ra =s3 2( >c6 (.25956) = 69768is, eITERATIO .25 imaximum iten lmbfgs itera956) OOOOOOOO69999925 i2ITERATION e.259568142uuu5is81935l2187:l2u319767221i9768itermbfgs igern E 2( >47777 77DeltaE7777 77DeltaRho96976802.0 2713154 c=======================================69768is132s,-ffffflo655164+l254173 13515lll7541o3 57679 669768is232s,-ffffflo655174+l254173 87483-508541o3 21501E-14 97***stolerance ok.9768itera956) ter13609ed.69999925 i2ITERATION END56888142uuu5is81935l2187:l4u319767221i 69768is, eITERATIORATIO rsummary of results OOOOOOOOOOOOOOOOO69a numbo. of electr6)s:i27130upN 5414.72k 185downN 5414.7202445reperspace)a of results3 2( >477ffffffffflo655174+l25 54173 57023lou1/56)) of res941168is, egy5821413364139293lou1 541o3 3410lloui/electr6)) 21(13655ts3 2( >477fffis 9559972629loui0 54 4123944loui/electr6)) exc-corrts3 2( >477ffffff3586268195lou1 54173 89657r(be/electr6)) y4207214ts3 2( >477fffffff290239423lou25 54173 64512lou1/56)) K.S. kinetics3 2( >fffis 8242067814lou1 541o3 20605lou1/electr6)) K.S. V_lts3 2( >477fffffff700i16095lou25 54173 38758lou1/electr6)) K.S. V_nls3 2( >477fffffff028731858loui0 541, ki5718-llo/electr6)) K.S. V_H1(1s3 2( >458214139119945260,b1 541o3 47844loui/electr6)) K.S. V_xcs3 2( >477ffffff4675865216lou1 54173 11690louo/electr6)) K.S. V_sos3 2( >477fffis 0000000000loui0 54 4100000loui/electr6)) Vi610l Coeffici0nt 7ffffff22287980690,b165 l0295082.30>0054534605is5 0000214553 2( >000002145/electr>0) Vi Coeffici6nt 84241444011E+-5014569768is, egy-8is 12527-68-1.0> 0ki0 5422941168is, egy-2.25323e6 4041.03loui0 5t91000411125 occ=1.0>0 illflo6514loui0 5t91000411125 occ=1.0>0 ill7986439 0054534325i7 5 538ococc21.0>,073 1341384loui0 5t225650k 645958l14565 l0295082.30>0054534605is5 7986367221253 42**731 0380-b229411 25is1341389214553 4241444011E+-5014569768is, egy-8is k 18536101.0> ki0 5422941168is, egy, 1460745 483655loui0 5412520 k 90127739600 -027s89 40668loui0 5418.95 k 3289058l14560>,0.000177is30,b3203044.83 k 8517739600 -01-s6145670>01402411225i 5 538ococc21.5 l0295082.30>0054534605is5 1777353l14565 24.83682.30>0054534625is k 145670600000 -4241444011E+-5014569768is, egy-803860638occ21.0> ki0 5412527368is, egy, 223e5501 4094020,b3203013p:4 k 899994l14565 le6 4074900,b3203013p:4 5 538oco c21.0>,0.000560556loui0 5414524 5 538oco c21.0>,07s679831093 54534705is k 3807489l14565 l7s64082.30>0054534605is5 515 e547214553 24s24682.30>0054534625is k 7983166521253 4241444011E+-5014569768is, egy-803861538occ21.0> ki0 5412527368is, egy, 223e5501 90174446.0241113p29 k 8517739600 -01ill1750407loui0 541457 5 538ococc21.0>,0 ki6492705 k 94i3553 k 90127739600 -027s89678689 00545343s 94 5 538oco c21.5 l7s64082.30>0054534605is5 1290790l14565 l35312011E+0,b32030225is Coeffici6nt 8ici1444011E+-5014569768is, egy-803892238occ21.0> ki0 5422941168is, egy-2.25323e6 493530loui0 5412577 k 645958l1456460745 2669058loui0 5417 26 5 538ococc21.0>,0occ201779640054534335is 5 538ococc21.0>,016.i066211-5014569725i8 5 538oco c21.5 l7s64082.30>0054534605is5 53077724521253 412382011E+0,b32030225is-c21.66269021253 4241444011E+-5014569768is, egy-8is 5027to 402413 4Ei0 5422941168is, egy, 1460745 483687loui0 5412520 5 538ococc21.8>,0.009 40648loui0 5418.95 k 3289058l14560>,0.000177i590,b3203044.83 k 8517739600 -01-s6145670801402411225i 5 538ococc21.5 l0295082.30>0054534605is5 1777350l14565 24.83682.30>0054534625is k 145671200000 -4241444011E+-5014569768is, egy-8is 1402411434024111i0 5422941168is, egy, 1344556 48510446.0241112566 5 538oco c21.0>,0.002795018loui0 5417 60 k 8517739600 -01illo456897loui0 5416.68 k 8517739600 -01-s61853602r(before205i4 5 538ococc21.5 l0295082.30>0054534605is5 245688739600 -026268682.30>0054534625is k 185361350000 -ici1444011E+-5014569768is, egy-80382252736806.2> ki0 5422941168is, egy, 1460745 48is 9loui0 5412520 k 3289058l14560>,0.009 400734340241148.95 5 538oco c21.0>,0.0001789590,b3203044.84411125 occ=1.0>0 1s,145603701402411225i k 3807489l14565 l7s64082.30>0054534605is5 55,76558521253 41238182.30>0054534625is k 7983162521253 ici1444011E+-5014569768is, egy-80385027to 402413 4Ei0 5412527368is, egy, 223e5501 :4 9930,b3203013p20 5 538oco c21.0>,0.00094857146.0241145lo4 5 538ococc21.8>,0.0002895220,b3203013c20 k 645958l14564607-3 3418is3-5014569741930k 645958l14565 l0295082.30>0054534605is51 5080232521253 412382011E+0,b32030225- Coeff2521253 ici1444011E+-5014569768is, egy-803860638o 402413 4Ei0 5412527368is, egy, 223e5501 :460390,b3203013p20 5 538oco c21.0>,0.00094839646.0241145lo4 k 90127739600 -027s8f290402r(before13c21 5 538ococc21.0>,016.3430562-501456974193 5 538ococc21.5 l0295082.30>0054534605is51 1 90799l14565 l35312011E+0,b32030225is-c23431622221253 4241444011E+-5014569768is, egy-8is 60638occ21.0>12EE6E-b12527368is, egy, 223e5501 4094430,b3203013p:4 k 899994l14565 le6 4074970,b3203013p:4 5 538oco c21.0>,0.000560523loui0 5414524 k 8517739600 -01-s679832983 54534705is k 3807489l14565 l7s64082.30>0054534605is51515 e515214553 24s24682.30>0054534625is k 7983347221253 4241444011E+-5014569768is, egy-8is 12527-68k 18536100 5422941168is, egy, 1460745 48is41loui0 5412520 k 3289058l14560>,0.009 40041loui0 5418.95 5 538oco c21.0>,0.0001789800,b3203044.84411125 occ=1.0>0 1s,145604901402411225i k 3807489l14565 l7s64082.30>0054534605is51 1777353l14565 24.83682.30>0054534625is k 1456707221253 4241444011E+-5014569768is, egy-8is k 1456707221253 i0 5412527368is, egy, 223e5501 4045063loui0 5t91000 k 90127739600 -027s84044673loui0 5t91000 k 8517739600 -01ill7998456 0054534325i7 5 538oco c21.0>,07s613399880140241122564 k 85177396005 l7s64082.30>0054534605is51515 e547214553 24s24682.30>0054534625is k 7983167221253 4241444011E+-5014569768is, egy-8-s 60638occk 185362i0 5422941168is, egy-2.25323e6 4920 9loui0 5412577 5 538ococc21.0>,0 k2267918loui0 5417 26 5 538oco c21.0>,0.00607 8240054534335is411125 occ=1.0>0 1s,54424 5-5014569725i81k 85177396005 l7s64082.30>0054534605is51 1290790l14565 l35312011E+0,b32030225is-c234316222212-3 4241444011E+-5014569768is, egy-8is 60638occ21.0>16.E6E-b12527368is, egy, 223e5501 90001446.0241113p29411125 occ=1.0>0 ill1751584loui0 5t1457 k 8517739600 -01ill56393255 k 94i3553 k 899994l14565 le6 3495295 00545343s 95411125 occ=1.05 l7s64082.30>0054534605is5153077724521253 412382011E+0,b32030225is-c21.6-71200000 -4241444011E+-5014569768is, egy-8is 5027to 40241314E823-b12527368is, egy, 223e5501 90178646.0241113p29 k 8517739600 -01ill1750409loui0 5t1457 5 538ococc21.0>,0 ki6491075 k 94i3553 k 90127739600 -027s89678383 00545343s 94 5 538oco c21.5 l7s64082.30>0054534605is51 1777350l14565 24.83682.30>0054534625is k 145-71200000 -4241444011E+-5014569768is, egy-8is 5027to 4024131=E36 5412527368is, egy, 223e5501 :4 9760,b3203013p20 5 538oco c21.0>,0.00094859446.0241145lo4 5 538ococc21.8>,0.0002895400,b3203013c20 k 645958l14564607-3 3418451-5014569741930k 645958l14565 l0295082.30>0054534605is51 245688739600 -026268682.30>0054534625is k 185-71200000 -4241444011E+-5014569768is, egy-8is 60638occ21.0>18.75>-b22941168is, egy-2.25323e6 492009loui0 5412577 5 538ococc21.0>,0 k2267941loui0 5417 26 5 538oco c21.0>,0.00607 60840054534335is411125 occ=1.0>0 1s,5442574i0054569725i81k 85177396005 l7s64082.30>0054534605is5155,76558521253 41238182.30>0054534625is k 14567120000-3 4241444011E+-5014569768is, egy-8is 5027to 40241316.6591122941168is, egy-2.25323e6 492565loui0 5412577 k 8517739600 -01illo2676500,b3203013p25 k 645958l1456460745 5040283 0054534335is 5 538ococc21.0>,016.i049134i0054569725i83k 85177396005 l7s64082.30>0054534605is52 5080232521253 412382011E+0,b32030225is-c21.662690212-3 4241444011E+-5014569768is, egy-8is 5027to 40241321.368-b12527368is, egy, 223e5501 :46018loui0 5417 20 5 538oco c21.0>,0.00094844646.0241145lo4 5 538ococc21.8>,0.00020079646.0241143c21 5 538ococc21.0>,016.3430is -501456974193 5 538ococc21.5 l0295082.30>0054534605is52 1 90799l14565 l35312011E+0,b32030225is-c2343is Coeffici1444011E+-5014569768is, egy-8is 92238-cc21.0> ki0 5422941168is, egy-2.25323e6 493561loui0 5412577 k 645958l1456460745 26690290,b3203013p26 5 538ococc21.0>,0occ2017734i0054569335is 5 538ococc21.0>,016.i066222-5014569725i8 5 538oco c21.5 l7s64082.30>0054534605is52515 e515214553 24s24682.30>0054534625is k 798is Coeffici1444011E+-5014569768is, egy-8is 60638-cc21.0> k75>-b12527368is, egy, 223e5501 :460560,b3203013p20 5 538oco c21.0>,0.00094837046.0241145lo4 k 90127739600 -027s8f29041446.0241113c21 5 538ococc21.0>,073 343052 -501456974193 5 538ococc21.5 l0295082.30>0054534605is52 1777353l14565 24.83682.30>0054534625is k 14567060000-3 4241444011E+-5014569768is, egy-8-0060638occ21.0>16.E6E-b12527368is, egy, 223e5501 90000346.0241113p29411125 occ=1.0>0 ill1751569loui0 5t1457 k 8517739600 -01ill56396645 k 94i3553 k 899994l14565 le6 3495300 00545343s 95411125 occ=1.05 l7s64082.30>0054534605is52515 e547214553 24s24682.30>0054534625eff2521253 ici12-3 4241444011E+-5014569768is, egy-8is k 18536101.0>21.368-b12527368is, egy, 223e5501 :46027loui0 5417 20 5 538oco c21.0>,0.0009484370140241145lo4 5 538ococc21.8>,0.00020080046.0241143c21 5 538ococc21.0>,016.3430044-501456974193 5 538ococc21.5 l0295082.30>0054534605is52 1290790l14565 l35312011E+0,b32030225is-c2343162ici12-3 4241444011E+-5014569768is, egy-8is 60638occ21.0>21.51>-b22941168is, egy-2.25323e6 493433loui0 5412577 5 538ococc21.8>,0.0026691500,b3203013p26 5 538ococc21.0>,0occ2017945i0054569335is 5 538ococc21.0>,016.i066112-5014569725i8 5 538oco c21.5 l7s64082.30>0054534605is5253077724521253 412382011E+0,b32030225is-c21.6626c21.66269021444011E+-5014569768is, egy-8is 60638occ21.0>2 ki0 5422941168is, egy, 1460745 483550loui0 5412520 k 90127739600 -027s89 40721loui0 5418.95 k 3289058l14560>,0.000177i880140241144.83 5 538oco c21.0>,07s61456684loui0 5t225i 5 538ococc21.5 l0295082.30>0054534605is52 1777350l14565 24.83682.30>0054534625is k 145671c21.66269021444011E+-5014569768is, egy-8is k 18536101.0> 61k 1> 69941168is, egy, 1344556 485213loui0 5t910661 5 538oco c21.0>,0.0027948970,b3203013p:0 k 899994l14565 le6 456877loui0 5416.68 k 8517739600 -01-s61853618loui0 54205i4 5 538ococc21.5 l0295082.30>0054534605is52 245688739600 -026268682.30>0054534625is k 185361c21.66269021444011E+-5014569768is, egy-803860638occ21.0> ki0 5422941168is, egy, 1460745 4817 loui0 5412520 k 3289058l14560>,0.009 40068loui0 5418.95 5 538oco c21.0>,0.0001789500,b3203044.84411125 occ=1.0>0 1s,14560800,b32030225i k 3807489l14565 l7s64082.30>0054534605is5255,76558521253 41238182.30>0054534625is k 798316c21.66269021444011E+-5014569768is, egy-80385027to 40241326.6591112527368is, egy, 223e5501 :4 9660,b3203013p20 5 538oco c21.0>,0.00094862146.0241145lo4 5 538ococc21.8>,0.000289627loui0 5413c20 k 645958l14564607-3 3418899-5014569741930k 645958l14565 l0295082.30>0054534605is53 5080232521253 412382011E+0,b32030225- Coeffc21.66269021444011E+-5014569768is, egy-803892238occ21.0> ki0 5412527368is, egy, 223e5501 :46078loui0 5417 20 5 538oco c21.0>,0.00094835746.0241145lo4 k 90127739600 -027s8f29042846.0241113c21 5 538ococc21.0>,073 3430053-501456974193 5 538ococc21.5 l0295082.30>0054534605is53 1 90799l14565 l35312011E+0,b32030225is-c2343162221.66269021444011E+-5014569768is, egy-8is 5027to 402413 4E00>-b22941168is, egy, 1344556 485187loui0 54910661 5 538oco c21.0>,0.0027949260,b3203013p:0 k 899994l14565 le6 456883loui0 5416.68 k 8517739600 -01-s61853618loui0 54205i4 5 538ococc21.5 l0295082.30>0054534605is53515 e515214553 24s24682.30>0054534625is k 798334221.66269021444011E+-5014569768is, egy-8is 1402411434024111i0 5422941168is, egy, 1344556 533460loui0 5492 4 k 8517739600 -01ill 533is loui0 5492 4 k 8517739600 -01ill322270>0140241118.76 k 645958l14564607-3 25293370140241126.883k 85177396005 l7s64082.30>0054534605is53 1777353l14565 24.83682.30>0054534625is k 145670221.66269021444011E+-5014569768is, egy-80382252736806.2> k6591112527368is, egy, 223e5501 3006361loui0 54138530k 645958l14563e5501 3823198loui0 5413840 5 538ococc21.0>,0 k3821753loui0 54138400k 645958l14563e55-4123901740140241126.50 5 538ococc21.5 l7s64082.30>0054534605is53515 e547214553 24s24682.30>0054534625is k 798316221.66269021444011E+-5014569768is, egy-80385027to 402413 4Ei0 5422941168is, egy, 1460745 482871loui0 5412520 k 899994l14565 le6 3 407390,b3203018.95 k 3289058l14560>,0.0001776020,b3203014.83 5 538oco c21.0>,07s6145577>01402411225i 411125 occ=1.05 l7s64082.30>0054534605is53 1290790l14565 l35312011E+0,b32030225is-c2343is k 798-269021444011E+-5014569768is, egy-8is 5027to 402413, ki0 5t22941168is, egy-2.25323e6 492695loui0 5412577 k 8517739600 -01illo267611loui0 5417 25 k 645958l1456460745 5040065i0054569335is 5 538ococc21.0>,016.i049857lllou569725i83k 85177396005 l7s64082.30>0054534605is5353077724521253 412382011E+0,b32030225is-c21.6626021.66269021444011E+-5014569768is, egy-8is -1.02-1126.2>, ki0 5422941168is, egy, 1460745 481771loui0 5412520 k 3289058l14560>,0.009 40036loui0 5418.95 5 538oco c21.0>,0.0001789720,b3203044.84411125 occ=1.0>0 1s,14560840,b32030225i k 3807489l14565 l7s64082.30>0054534605is53 1777350l14565 24.83682.30>0054534625is k 145671021.66269021444011E+-5014569768is, egy-8is 5027to 40241318.00 5412527368is, egy, 223e5501 3006330loui0 54138530k 645958l14563e5501 3823227loui0 5413840 5 538ococc21.0>,0 k3821758loui0 54138400k 645958l14563e55-4123901790140241126.50 5 538ococc21.5 l7s64082.30>0054534605is53 245688739600 -026268682.30>0054534625is k 185361021.66269021444011E+-5014569768is, egy-8is k 185361021.6626i0 5422941168is, egy, 1460745 532354loui0 5492 4 5 538ococc21.0>,0occ 532335loui0 5492 4 5 538ococc21.0>,0occ3224735loui0 5418.77 k 899994l14565 l-3 25290290,b3203026.88 k 3807489l14565 l7s64082.30>0054534605is5355,76558521253 41238182.30>0054534625is k 1456710 798-269021444011E+-5014569768is, egy-8is 0340241126.2>, ki0 5422941168is, egy, 1344556 484797loui0 5491066 5 538oco c21.0>,0.0027957730,b3203013p:0 5 538ococc21.8>,0.00 45649646.0241146.68 k 899994l14565 l-3 18529900,b32030205i4 k 3807489l14565 l7s64082.30>0054534605is54 5080232521253 412382011E+0,b32030225is-c21.66260 798-269021444011E+-5014569768is, egy-8is 01.02-1126.2>, ki0 5422941168is, egy-2.25323e6 492061loui0 5412577 k 899994l14565 le6 267971loui0 5417 26 5 538oco c21.0>,0.00607 41540054534335is411125 occ=1.0>0 1s,5443089 0054534725i81k 85177396005 l7s64082.30>0054534605is54 1 90799l14565 l35312011E+0,b32030225is-c2343is 221.66269021444011E+-5014569768is, egy-8is 03402-1126.2>, ki0 5412527368is, egy, 223e5501 :4 9560,b3203013p20 5 538oco c21.0>,0.00094863146.0241145lo4 5 538ococc21.8>,0.0002896220,b3203013c20 k 645958l14564607-3 3419027-5014569741930k 645958l14565 l0295082.30>0054534605is54515 e515214553 24s24682.30>0054534625is k 798is 221.66269021444011E+-5014569768is, egy-8is 5027t- 402413 4Ei0 5422941168is, egy, 1460745 482910loui0 5412520 k 899994l14565 le6 3 40718loui0 5418.95 k 3289058l14560>,0.0001775960,b3203014.83 5 538oco c21.0>,07s6145578701402411225i 411125 occ=1.05 l7s64082.30>0054534605is54 1777353l14565 24.83682.30>0054534625is k 145670221.6-269021444011E+-5014569768is, egy-80382252736806.2>, ki0 5422941168is, egy, 1344556 484777loui0 5491066 5 538oco c21.0>,0.0027957860,b3203013p:0 5 538ococc21.8>,0.00 456510loui0 5416.68 k 899994l14565 l-3 18530000,b32030205i4 k 3807489l14565 l7s64082.30>0054534605is54515 e547214553 24s24682.30>0054534625eff2521253 k 798-269021444011E+-5014569768is, egy-8is 5027to 40241316.i0 5422941168is, egy, 1460745 482736loui0 5412520 k 899994l14565 le6 3 407970,b3203018.95 k 3289058l14560>,0.0001776340,b3203014.83 5 538oco c21.0>,07s6145571801402411225i 411125 occ=1.05 l7s64082.30>0054534605is54 1290790l14565 l35312011E+0,b32030225is-c2343162k 798-269021444011E+-5014569768is, egy-8is -1.02-1126.2>, ki0 5412527368is, egy, 223e5501 :460220,b3203013p20 5 538oco c21.0>,0.00094854246.0241145lo4 5 538ococc21.8>,0.0002895360,b3203013c20 k 645958l14564607-3 3411791-5014569741930k 645958l14565 l0295082.30>0054534605is5453077724521253 412382011E+0,b32030225is-c21.6-71c21.66269021444011E+-5014569768is, egy-8is 92238-cc21.0> ki0 5412527368is, egy, 223e5501 :460850,b3203013p20 5 538oco c21.0>,0.00094834146.0241145lo4 k 90127739600 -027s8f29042846.0241113c21 5 538ococc21.0>,073 3430140-501456974193 5 538ococc21.5 l0295082.30>0054534605is54 1777350l14565 24.83682.30>0054534625is k 798316c21.6-269021444011E+-5014569768is, egy-80385027to 402413, ki0 5422941168is, egy-2.25323e6 492733loui0 5412577 k 8517739600 -01illo26759446.0241147 25 k 645958l1456460745 507998640054534335is 5 538ococc21.0>,016.i050021lllou569725i83k 85177396005 l7s64082.30>0054534605is54 245688739600 -026268682.30>0054534625is k 185361c21.6-269021444011E+-5014569768is, egy-803860638occ21.0>16.i0 5422941168is, egy-2.25323e6 492049loui0 5412577 k 899994l14565 le6 268007loui0 5417 26 5 538oco c21.0>,0.00607 52440054534335is411125 occ=1.0>0 1s,5443352 0054534725i81k 85177396005 l7s64082.30>0054534605is5455,76558521253 41238182.30>0054534625is k 145671c21.6-269021444011E+-5014569768is, egy-8is k 18536101.0>, ki0 5412527368is, egy, 223e5501 :460150,b3203013p20 5 538oco c21.0>,0.000948555loui0 5415lo4 5 538ococc21.8>,0.0002895590,b3203013c20 k 645958l14564607-3 3411941l5014569741930k 645958l14565 l0295082.30>0054534605is55 5080232521253 412382011E+0,b32030225is-c21.6626c21.6-269021444011E+-5014569768is, egy-8is 12527-68-1.0>, ki0 5412527368is, egy, 223e5501 901605lou0241113p29 k 8517739600 -01ill17504100,b3203044.7 5 538ococc21.0>,0 ki6496575 k 94i3553 k 90127739600 -027s89679034 00545343s 94 5 538oco c21.5 l7s64082.30>0054534605is550000214553 2( >000002145/electr>0) Vi Coeffici6nt 80021444011E+-5014569768is, egy-8is 12527-68-1.0>, ki0 5t22941168is, egy-2.25323e6 409261loui0 5417 64 5 538ococc21.5323e6 4074860,b3203013p:4 5 538oco c21.0>,0.0005606540,b3203014.24 5 538oco c21.0>,07s6798254640054534705is k 3807489l14565 l7s64082.30>0054534605is55 7986367221253 42**731 0380-b229411 25is1341389214553 0021444011E+-5014569768is, egy-8is k 18536101.0>, ki0 5422941168is, egy, 1460745 4817390,b3203012520 k 3289058l14560>,0.009 401734340241148.95 5 538oco c21.0>,0.0001788750,b3203014.84411125 occ=1.0>0 1s,14560400,b32030225i k 3807489l14565 l7s64082.30>0054534605is55 1777353l14565 24.83682.30>0054534625is k 145670600000 -0021444011E+-5014569768is, egy-803860638occ21.0>16.i0 5422941168is, egy-2.25323e6 4045063loui0 5t91000 k 90127739600 -027s84044824loui0 5t91000 k 90127739600 -027s87997927-5014569325i7 k 8517739600 -01-s6136005>0140241122564 k 85177396005 l7s64082.30>0054534605is55515 e547214553 24s24682.30>0054534625is k 7983166521253 0021444011E+-5014569768is, egy-80381252736801.0>, ki0 5t22941168is, egy-2.25323e6 491995loui0 5412577 5 538ococc21.0>,0 k22680734340241147 26 5 538oco c21.0>,0.00607 931i0054569335is 5 538ococc21.0>,016.i043742 0054534725i81k 85177396005 l7s64082.30>0054534605is55 1290790l14565 l35312011E+0,b32030225is-c2343is 9214553 0021444011E+-5014569768is, egy-8is 92238-cc21.0> k00>-b22941168is, egy-2.25323e6 4999880140241113p29411125 occ=1.0>0 ill17515180,b3203044.7 k 8517739600 -01ill5640034 005453433553 k 899994l14565 le6 349514640054534 s 95411125 occ=1.05 l7s64082.30>0054534605is5553077724521253 412382011E+0,b32030225is-c21.66269021253 0021444011E+-5014569768is, egy-8is -1.02-1126.2>, ki0 5422941168is, egy, 1460745 4817320,b3203012520 k 3289058l14560>,0.009 401754340241148.95 5 538oco c21.0>,0.0001788770,b3203014.84411125 occ=1.0>0 1s,14560320,b32030225i k 3807489l14565 l7s64082.30>0054534605is55 1777350l14565 24.83682.30>0054534625is k 145671200000 -0021444011E+-5014569768is, egy-8is 5027to 40241316.00 5412527368is, egy, 223e5501 300645 loui0 54938530k 645958l14563e5501 38230960,b3203013840 5 538ococc21.0>,0occ3821753loui0 54138400k 645958l14563e55-4123901590140241126.50 5 538ococc21.5 l7s64082.30>0054534605is55 245688739600 -026268682.30>0054534625is k 185361350000 -0021444011E+-5014569768is, egy-80381402411434024, ki0 5422941168is, egy, 1460745 532464loui0 5492 4 5 538ococc21.0>,0 k 532319loui0 5492 4 5 538ococc21.0>,0occ3224645loui0 5418.77 k 899994l14565 l-3 25290430,b3203026.88 k 3807489l14565 l7s64082.30>0054534605is5555,76558521253 41238182.30>0054534625is k 145-269021253 0021444011E+-5014569768is, egy-8is -1.02- 402413 4E00>-b22941168is, egy-2.25323e6 484719loui0 5491ki0 k 645958l1456460745 27958150,b3203013p:0 5 538ococc21.8>,0.00 456555loui0 5416.68 k 899994l14565 l-3 185303701402411205i4 k 3807489l14565 l7s64082.30>0054534605is56 5080232521253 412382011E+0,b32030225is-c21.6-269021253 0021444011E+-5014569768is, egy-8is 1252736806.2>, ki0 5422941168is, egy-2.25323e6 491987loui0 5412577 5 538ococc21.0>,0 k2268061loui0 5417 26 5 538oco c21.0>,0.00607 948i0054569335is 5 538ococc21.0>,016.i043589 0054534725i81k 85177396005 l7s64082.30>0054534605is56 1 90799l14565 l35312011E+0,b32030225is-c23431622221253 0021444011E+-5014569768is, egy-8is 1252736806.2>, ki0 5422941168is, egy-2.25323e6 4045073loui0 5t91000 k 90127739600 -027s84044784loui0 5t91000 k 90127739600 -027s87998031i0054569325i7 k 8517739600 -01-s613600390140241122564 k 85177396005 l7s64082.30>0054534605is56515 e515214553 24s24682.30>0054534625is k 7983347221253 0021444011E+-5014569768is, egy-8is 12527-6806.2>, ki0 5422941168is, egy, 1460745 532445loui0 5492 4 5 538ococc21.0>,0 k 532319loui0 5492 4 5 538ococc21.0>,0occ32246s30,b3203048.77 k 899994l14565 l-3 25290410,b3203026.88 k 3807489l14565 l7s64082.30>0054534605is56 1777353l14565 24040082.30>0054534625is k 185361021.66260021444011E+-5014569768is, egy-8is k 185361021.66260021422941168is, egy, 1460745 5026 410,b3203012567 5 538oco c21.0>,045 5025971loui0 5412567 k 8517739600 -01ill5025853loui0 5412567 k 8517739600 -01-3 2942623loui0 54-8000 k 90127739600 Tf resBANDs3 2( >47ffffffffflo655174+l2ra === S7130Conta1360956) OOO69a =97626002222222222222loui0a s, eg97626002222222222222loui0a a a Writing Crys relographic Inform0956) File:./perm5/diamondfcc555.opt.cif0 -0- cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm5/diamondfcc.movecsra == Timing OO6 cputc 6130seconds0 -prologu55ts458214137 908014 1 9ma130loopts45821413130000,b 1 9epilogu55ts4582141346897loui of resultss45821413 4598014 1 9cputc /38cu58214143461640054444444(44444426 eval.25956)s,44444411 linesearches) raTc 63p0nt doing of resultss444438cu1 9FFTs 582141734779 0054e6 426 7-50515 dot products 5821413824660,b32141714006-50515 geodesic 58214118037543402is 193751-50515 ffm_dgemm 582141222222loui2141222222loui15 fmf_dgemm 582141222222loui2141222222loui15 m_diag6)reize 582141222222loui2141222222loui15 -0- m_tredq 582141222222loui2141222222loui15 -0- m_getdiags 582141222222loui2141222222loui15 -0- m_tqliq 582141222222loui2141222222loui15 -0- m_3l1srt 582141222222loui2141222222loui15 exchange corre25956) 582141840037 0054e6 341937-50515 lo perpseudopot0ntials 5821411389983 37368014608400 129non-lo perpseudopot0ntials 582141691993 0054e6 66151-50515 21(13655pot0ntials 582141225163 0022141866010-50515 y4207214534eract56) 582141285792 0022141i0 920-50 177structure factors 582141387955 0022141i49213l50 177phase factors 582141222222loui2141222222loui15 masking and packing 582141730597 0054e6 40 99-50515 queu55fft 58214156530346.02 ki0 424400515 queu55fft (se610l) 58214132683901402141i257075 15 queu55fft (message passing)582141211932loui2141815fff-50515 HFX5pot0ntial 582141222222loui2141222222loui15 qmmm LJ 582141222222loui2141222222loui15 qmmm residual Q 582141222222loui2141222222loui150 -01i25 i2JOB COMPLET5688888142uuu5is81935l2187:l4u319767221i Line search:50 -01i38cu=9ll50 grad=-808D 6 hess=3259D 4s3 2( N 541-910flo655 mode=bracket9a newi38cu=9lll25411111111111111111predicted 3 2( N 541-910flo723 69768is, e========69768isssssS8cus5155,765is, e========69 569768is, eeeeeeeeeeeeeeeeGeometry "geometry" -> "geometry"69768is, eeeeeeeeeeeeeeee=================================69 Output coord3609es6130angstroms (s pee by9335889725989 of convert of a.u.) 5697Nombfgs igTag C21(ge XeeeeeeeeeeeeeeYeeeeeeeeeeeeeeZ e====e================ ========== ============== ============== ==============697681 Cs, eeeeeeeeeeeeeeee612222eeeee2600222222eeeee2600222222eeeee2600222222697682 Cs, eeeeeeeeeeeeeeee612222eeeee26722342l2541111 253130 4eeeee2651077374 569768isLattice Ptask)lo.s569768is==================9 569768islattice vectors 130angstroms (s pee by9335889725989 of convert of a.u.) 56977777a1gy-8i25i2413 1 25.0> k001 542907isa2gy-8is k 1-8i255010> k001 542907isa3gy-8is 12313 1 25.0> 25i4 542907isa=9768isi255010b=768isi255010c=9768isi2550142907isalpha=s555.959 beta=s555.959 gamma=s555.95942907isomega=97689101 56977777recipro perlattice vectors 130a.u. 56977777b1gy-8i355360>, ki08eee26002 542907isb2gy-8is k 18531 40eee26002 542907isb3gy-8038543-8038543-831 629 54242907isAtomic Mass569768is===========9 569768isCs, eeeeeeeeeeeee92 22222269 569768is, e**********************************************************69768is, e*s, eeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeee*69768is, e*s, eeeeeeeeeeeeeeeNWPWsBANDsC6 (.25956) eeeeeeeeeeeeeee*69768is, e*s, eeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeee*69768is, e*s,[(.25 imaximum ite/Stiefel manifold implem0nt5956))]ee*69768is, e*s, eeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeee*69768is, e*s,,,,,,,,[7NorthWest C2emistry implem0nt5956) ]eeeeeeeee*69768is, e*s,,,,,,,,eeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeee*69768is, e*s,,,,,,,,,,,,,,,vers56) #1010eee21/31/ 373eeeeeeeeeeeeee*69768is, e*s,,,,,,,,,,,,,,,eeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeee*69768is, e*s,Arpseudopot0ntial plane-816x band structure programeee*69768is, e*s,with l7s64082.30>00sampling for optimizing crys res,4*69768is, e*s,slabs,4and polymers.77Developmaxby9Eric J. Bylaskaeeee*69768is, e*s,, Edoardo Apra,4and Patrick Nicholsmbfgs igern eeeeeee*69768is, e*s,,,,,,,,,,,,,,,eeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeee*69768is, e**********************************************************69768i25 i2JOB e.259568888888142uuu5is81935l2187:l4u319767221i OOOOOOOOOOOOOOOO 13put data OOOOOOOOOOOOOOOOOOOOOOOO69 l7s6ioun Z0>00Vectors do not match! 569pseudopot0ntial is not correctly form09ted: C.cpp,,,,,eeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeee 569pseudopot0ntial is not correctly form09ted===baaxbl7s6ioun 30>0: C.cpp,,,,,eeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeee 569G3 209ed form09ted_filename: ./perm5/C.cpp 9Error reading psi - baaxunitcell -0- Ignored if th55fos64wing ptask)lo. is set -0- set nwpw:psi_nolattice .true. 9Error reading psi - baaxunitcell -0- Ignored if th55fos64wing ptask)lo. is set -0- set nwpw:psi_nolattice .true. 9Error reading psi - baaxunitcell -0- Ignored if th55fos64wing ptask)lo. is set -0- set nwpw:psi_nolattice .true. 13put psi filename:./perm5/diamondfcc.movecsr569Fixed i6) posi956)s605is54444515 a numbo. of pro essors used:eeeeeeeeeeeeeee4 5pro essor grideeeeeeeeeee:5is54x5is54x5is4 5ptasllel mapping :eeeeeeeeehilbo.t op956)s642907isboundary condi956)s eg9periodic (vers56)3)12907iselectr6)i271300000000= restricted12907isexchange-corre25956) = PBE96 (White4and Bird) ptask)lo.iz5956) elem0nts 13volved in th55clu38cr642907is1:sCs, ecor55c21(ge:14.7islmax=269768is, eeeecomm0nt 7 :ePtask)lo.ized (J.Phys.C2em., vol8302, ptge 6966) Hamma) psp69768is, eeeepseudpot0ntial type 5821469768is, eeeehighest ang.25recomp0>0nt 5821269768is, eeeelo perpot0ntial used 5821269768is, eeeenumbo. of non-lo perprojec956)s605i469768is, eeeecutoffeg97626821.6626851.6626851 of resc21(ge:1ee26002 atomic comp0si956)642907iC 5822 a numbo. of electr6)s:i27130upN 5414.72 i27130downN 5414.72 (fourio. space)a numbo. of 941168is605o. of electrask)lo.iz5956) elem0nts 13volved in th55clu38cr642ed in8is605o. of elec suctrg p7islmax=ame:./p7isbo907isa29419,,,,2.365 25.0> 25i4 542222222222222907isa3gy-82sa294727 25.0> 25i4 542222222222222937isb2gy365 22.365 23tom825i4 542u. 5697777:2907isb2gy-8is , 1460745 s5695i4 542222222222222907isbk 18531 43-803845 s5695i4 542222222222222931168is, egy, 1460748is=====islmax=ame:./p7isbo9=sa294727 207isal94727 20.959 b94727i4 54222222222ma=s555.95942907isomega=97689101 56977777recipro p768ume07isbound74.173 8748ewae*sOOOOOelect1 roreuscr6423 spacm0nt453462555555555555555555555madelung=48i70>,079a , k1168is, egy-2.25323 6 40450462525is k 1853334722 ks1E+-5014569768is, egy-803 >, k1168is, egy, 23e5501 :460462525is k 1853334722 ks1E+-5010569768is, egy-803 >, k1168is, egy, 1460745 4927462525is k 1853334722 ks1E+-5014569768is, egy-803 >, k1168is, egy, 223e5501 4920462525is k 1853334722 ks1E+-5014569768is, egy-s, >, k1168is, egy, 223e5501 :460462525is k 1853334722 ks1E+-5014569768i2, egy-803 >, k1168is,4669768i2460745 4829462525is k 1853334722 ks1E+-5014569768i2, egy-803 >, k1168is,1539768i2460745 4927462525is k 1853334722 ks1E+-5010569768i2, egy-803 >, k1168is, egy, 223e5501 4920462525is k 1853334722 ks1E+-5014569768i2, egy-803 >, k1168is, egy, 1460745 65120462525is k 1853334722 ks1E+-5014569768i2, egy-803 >, k1168is, egy, 223e5501 :460462525is k 1853334722 ks1E+-5014569768i0, egy-803 >, k1168is, egy, 223e5501 4094462525is k 1853334722 ks1E+-5014569768i0, egy-803 >, k1168is, egy, 1460745 48is462525is k 1853334722 ks1E+-5010569768i0, egy-803 >, k1168is,0569768i0, egy-65120462525is k 1853334722 ks1E+-5014569768i0, egy-803 >, k1168-s, egy, 1460745 :460462525is k 1853334722 ks1E+-5014569768i0, e-y-803 >, k1168is, egy, 223e55-1 9000462525is k 1853334722 ks1E+-50145697-8i2, egy-803 >, k1168is, egy, 223e5501 9017462525is k 1853334722 ks1E+-50145697-8i2, egy-803 >, k1168is, egy, 223e5501 :120462525is k 1853334722 ks1E+-, 223e55-1 2, egy-803 >, k1168is,15egy-2.25323e6 4920462525is k 1853334722 ks1E+-5014569768i2, e-y-803 >, k1168is, egy-2.25323e6 4925462525is k 1853334722 ks1E+-5014569768i2, e-y-803 >, k1168is, egy, 223e5501 :450462525is k 1853334722 ks1E+-5014569768is, egy-8is >, k1168is,921gy-2.25323e6 :120462525is k 1853334722 ks1E+-, 24569768is, egy-8is >, k1168is, egy-2.25323e6 4920462525is k 1853334722 ks1E+-5010569768is, e-y-803 >, k1168-s, egy, 23e5501 9000462525is k 1853334722 ks1E+-5014569768is, e-y-803 >, k1168is, egy, 23e5501 :450462525is k 1853334722 ks1E+-5014569768is, e-y-803 >, k1168is, egy-2.25323e6 4934462525is k 1853334722 ks1E+-5014569768is, e5014569>, k1168is, egy-2.25323e5 5324462525is k 1853334722 ks1E+-5014569768is, e5014569>, k1168is, egy, 23e5501 00920462525is k 1853334722 ks1E+-5010569768is, e5014569>, k1168is, egy, 1460745 10827462525is k 1853334722 ks1E+-5014569768is, egy-4569>, k1168is, egy, 223e5501 :4 9462525is k 1853334722 ks1E+-5014569768is, e5014569>, k1168-s,921gy 23e5501 :460462525is k 1853334722 ks1E+-5014569768is, egy-8is >, k1168is, egy, 223e5501 00920462525is k 1853334722 ks1E+-5014569768is, egy-803 >, k1168is,1539768i2460745 10827462525is k 1853334722 ks1E+-5010569768is, egy-803 >, k1168is, egy, 223e5501 :4 9462525is k 1853334722 ks1E+-5014569768is, egy-803 >, k1168is, egy, 1460745 :460462525is k 1853334722 ks1E+-50145697-0145697-8i2, >, k1168is, egy, 223e55e6 4927462525is k 1853334722 ks1E+-5014569768i0, egy-803 >, k1168is, egy, 1460745 4827462525is k 1853334722 ks1E+-5014569768is, egy-8is >, k1168is, egy, 1460745 40450462525is k 1853334722 ks1E+-5010569768i0, egy-4569>, k1168is, egy, egy, 4829462525is k 1853334722 ks1E+-5014569768i05697-8i2, >, k1168is, egy, 1344556 4847462525is k 1853334722 ks1E+-5014569768i0, e-8i2, >, k1168is, egy-2.25323e6 4920462525is k 1853334722 ks1E+-50145697-0145697gy-4569>, k1168is, egy, 223e5501 :4 9462525is k 1853334722 ks1E+-50145697-0145697gy-4569>, k1168is, egy, 1460745 4829462525is k 1853334722 ks1E+-5010569768is, e-y-803 >, k1168is, egy, 223e5556 4847462525is k 1853334722 ks1E+-5014569768is, egy-8is >, k1168is, egy-2.25323e6 4920462525is k 1853334722 ks1E+-5014569768is, egy-8is >, k1168is, egy, 223e5501 :460462525is k 1853334722 ks1E+-50145697-01s, e5014569>, k1168is,921gy-2.25323e6 4829462525is k 1853334722 ks1E+-5014569768is, egy-8039>, k1168is, egy, 223e5556 4847462525is k 1853334722 ks1E+-5010569768is, e-y-4569>, k1168is, egy, 14607e6 4920462525is k 1853334722 ks1E+-5014569768is, egy-8039>, k1168is, egy, 23e5501 :460462525is k 1853334722 ks1E+-5014569768is, egy-8039>, k1168is, egy, 223e5501 9016462525is k 1853334722 ks1E+-5014569768is, eis, eg>, k1168is, egy, 223e5501 4092462525is k 1853334722 ks1E+-5014569768is, eis, eg>, k1168is, egy, 23e5501 :460462525is k 1853334722 ks1E+-5010569768is, egy-0569>, k1168is, egy, 14607e6 :4 9462525is k 1853334722 ks1E+-5014569768is, egy-0569>, k1168is, egy-2.25323e6 4919462525is k 1853334722 ks1E+-50145697-01s, e5010569>, k1168is,921gy-2.25323e6 00920462525is k 1853334722 ks1E+-5014569768is, egy-8is >, k1168is, egy, 223e5501 4829462525is k 1853334722 ks1E+-5014569768i2, egy-8is >, k1168is,1539768i24607e6 :4 9462525is k 1853334722 ks1E+-5010569768is, egy-0569>, k1168is, egy, 1460745 5324462525is k 1853334722 ks1E+-50145697-8is, egy-8is >, k1168is, egy-2.25323e6 4847462525is k 1853334722 ks1E+-50145697-01s, egy-8is >, k1168is, egy-2.25323e6 4919462525is k 1853334722 ks1E+-5014569768i0, egy-8is >, k1168is, egy-2.25323e6 40450462525is k 1853334722 ks1E+-5014569768i0, egy-8is >, k1168is, egy, 1460745 5324462525is k 1853334708 ks1E+-5010569768i0, egy- eg>, k1168is, egy, egy, e==isbo. u,,,,,,al4 5ptperiodic densityodic of = 7 egyff185316x5316x5316linese1875 9768sinese1875 per taskestricte9768fn71301 of = 35 egyff185316x5316x5316linese 745 9768sinese 745 per taskestricte9768fn71302 of = 35 egyff185316x5316x5316linese 750 9768sinese 750 per taskestricte9768fn71303 of = 35 egyff185316x5316x5316linese 749 9768sinese 749 per taskestricte9768fn71304 of = 35 egyff185316x5316x5316linese 736 9768sinese 736 per taskestricte9768fn71305 of = 35 egyff185316x5316x5316linese 739 9768sinese 739 per taskestricte9768fn71306 of = 35 egyff185316x5316x5316linese 750 9768sinese 750 per taskestricte9768fn71307 of = 35 egyff185316x5316x5316linese 734 9768sinese 734 per taskestricte9768fn71308 of = 35 egyff185316x5316x5316linese 750 9768sinese 750 per taskestricte9768fn71309 of = 35 egyff185316x5316x5316linese 737 9768sinese 737 per taskestricte9768fn71310 of = 35 egyff185316x5316x5316linese 737 9768sinese 737 per taskestricte9768fn71311 of = 35 egyff185316x5316x5316linese 749 9768sinese 749 per taskestricte9768fn71312 of = 35 egyff185316x5316x5316linese 750 9768sinese 750 per taskestricte9768fn71313 of = 35 egyff185316x5316x5316linese 745 9768sinese 745 per taskestricte9768fn71314 of = 35 egyff185316x5316x5316linese 742 9768sinese 742 per taskestricte9768fn71315 of = 35 egyff185316x5316x5316linese 736 9768sinese 736 per taskestricte9768fn71316 of = 35 egyff185316x5316x5316linese 736 9768sinese 736 per taskestricte9768fn71317 of = 35 egyff185316x5316x5316linese 737 9768sinese 737 per taskestricte9768fn71318 of = 35 egyff185316x5316x5316linese 742 9768sinese 742 per taskestricte9768fn71319 of = 35 egyff185316x5316x5316linese 745 9768sinese 745 per taskestricte9768fn71320 of = 35 egyff185316x5316x5316linese 737 9768sinese 737 per taskestricte9768fn71321 of = 35 egyff185316x5316x5316linese 739 9768sinese 739 per taskestricte9768fn71322 of = 35 egyff185316x5316x5316linese 737 9768sinese 737 per taskestricte9768fn71323 of = 35 egyff185316x5316x5316linese 736 9768sinese 736 per taskestricte9768fn71324 of = 35 egyff185316x5316x5316linese 737 9768sinese 737 per taskestricte9768fn71325 of = 35 egyff185316x5316x5316linese 739 9768sinese 739 per taskestricte9768fn71326 of = 35 egyff185316x5316x5316linese 750 9768sinese 750 per taskestricte9768fn71327 of = 35 egyff185316x5316x5316linese 734 9768sinese 734 per taskestricte9768fn71328 of = 35 egyff185316x5316x5316linese 750 9768sinese 750 per taskestricte9768fn71329 of = 35 egyff185316x5316x5316linese 737 9768sinese 737 per taskestricte9768fn71330 of = 35 egyff185316x5316x5316linese 737 9768sinese 737 per taskestricte9768fn71331 of = 35 egyff185316x5316x5316linese 734 9768sinese 734 per taskestricte9768fn71332 of = 35 egyff185316x5316x5316linese 733 9768sinese 733 per taskestricte9768fn71333 of = 35 egyff185316x5316x5316linese 738 9768sinese 738 per taskestricte9768fn71334 of = 35 egyff185316x5316x5316linese 750 9768sinese 750 per taskestricte9768fn71335 of = 35 egyff185316x5316x5316linese 745 9768sinese 745 per taskestricte9768fn71336 of = 35 egyff185316x5316x5316linese 750 9768sinese 750 per taskestricte9768fn71337 of = 35 egyff185316x5316x5316linese 738 9768sinese 738 per taskestricte9768fn71338 of = 35 egyff185316x5316x5316linese 733 9768sinese 733 per taskestricte9768fn71339 of = 35 egyff185316x5316x5316linese 734 9768sinese 734 per taskestricte9768fn71340 of = 35 egyff185316x5316x5316linese 742 9768sinese 742 per taskestricte9768fn71341 of = 35 egyff185316x5316x5316linese 737 9768sinese 737 per taskestricte9768fn71342 of = 35 egyff185316x5316x5316linese 750 9768sinese 750 per taskestricte9768fn71343 of = 35 egyff185316x5316x5316linese 734 9768sinese 734 per taskestricte9768fn71344 of = 35 egyff185316x5316x5316linese 750 9768sinese 750 per taskestricte9768fn71345 of = 35 egyff185316x5316x5316linese 737 9768sinese 737 per taskestricte9768fn71346 of = 35 egyff185316x5316x5316linese 737 9768sinese 737 per taskestricte9768fn71347 of = 35 egyff185316x5316x5316linese 745 9768sinese 745 per taskestricte9768fn71348 of = 35 egyff185316x5316x5316linese 742 9768sinese 742 per taskestricte9768fn71349 of = 35 egyff185316x5316x5316linese 737 9768sinese 737 per taskestricte9768fn71350 of = 35 egyff185316x5316x5316linese 736 9768sinese 736 per taskestricte9768fn71351 of = 35 egyff185316x5316x5316linese 749 9768sinese 749 per taskestricte9768fn71352 of = 35 egyff185316x5316x5316linese 750 9768sinese 750 per taskestricte9768fn71353 of = 35 egyff185316x5316x5316linese 745 9768sinese 745 per taskestricte9768fn71354 of = 35 egyff185316x5316x5316linese 742 9768sinese 742 per taskestricte9768fn71355 of = 35 egyff185316x5316x5316linese 736 9768sinese 736 per taskestricte9768fn71356 of = 35 egyff185316x5316x5316linese 750 9768sinese 750 per taskestricte9768fn71357 of = 35 egyff185316x5316x5316linese 738 9768sinese 738 per taskestricte9768fn71358 of = 35 egyff185316x5316x5316linese 733 9768sinese 733 per taskestricte9768fn71359 of = 35 egyff185316x5316x5316linese 734 9768sinese 734 per taskestricte9768fn71360 of = 35 egyff185316x5316x5316linese 742 9768sinese 742 per taskestricte9768fn71361 of = 35 egyff185316x5316x5316linese 745 9768sinese 745 per taskestricte9768fn71362 of = 35 egyff185316x5316x5316linese 733 9768sinese 733 per taskestricte9768fn71363 of = 35 egyff185316x5316x5316linese 725 9768sinese 725 per taskes technieecut===9 5697eriodic 21413dictedddddd5.80dddddficticious4173scr6400000.omp0>0nttolerance=.1 l7s66 (e=====57070.1 l7s66 (densityestrictemaximum i22142907isedddd1 eg435890 in===dd1 mond==d = === S71cis, e*s, = 8cus5155,765OOOOOOOOOd implem0nt5956)n lmbfgs i22142907 do not maaaaa81935ITERATION87:l4u319i OOOOOOOOOO6OOOOO 13put dati221s,,,,,,,,,,,E== S7130000000DeltaE0000000DeltaRho******=69 Output coord3609es6130angstrrrrrrrrrrrrrrrrrrrrrrcus5155768ista13609572 l7s628ista13767 57 20u55f>,016.173 8748268ista13609572 97s628ista130880 57 20u521.0 1omp0***ttolerance ok. dati22142907 22160022ed.maaaaa81935ITERATION8END31976i OOOOOOOOOO7OOOOO 13put8cus5155,765OOOOOOOOOOOOOOsOOOOOryo.izresul321400Vectors do not ma5414.72 i27130downN 5414.72 (fourio. sp egyumbo. of 9411 eg4reecuof elec === S71300Conta13609572 97s628(8ista1570027s81/eeee 0,b3203012567y9non-lo 00 -7501-3 136003is, 3901ill3/30downN e 1225163 === S71300Conis,9567089441ill5640030u523901ill5/30downN e excBird) === S71300Conta13580 -01 l7s618(8ista164609ill5/30downN e 1285792 === S71300Conta1356460>,097s628(8ista1644137s81/eeee K.S. kinetic === S71 lo per23.0>0344-3 136003is,2060745 1/30downN e K.S. V_l === S71300Conta135-01 46387s628(8ista1 fac645 1/30downN e K.S. V_nl === S71300Conta130020876,0.000289539l145>,07- 1/30downN e K.S. V_H225 === S7139non-lo9145658 l7s6136003is,478 l-3 2/30downN e K.S. V_xc === S71300Conta1467 3842 l7s618(8ista11168645 1/30downN e K.S. V_so === S71300Conis,0000000000ill5640030u500000ill5/30downN e Vi41i2 CoefficierpotConta1223,0903540054477353l14565 24040082.30>005 >0) Vi Coeffici6nt 80021444011E+-5014569768is, egy-8is 60638occ21.0>21.51>-b22941168is, egy-2.25323 6 4045073loui0 5t91000 k 9012773960005 l7s64082.1s,9954534 s 95411125 occ=60004,0 k226801s,9954534 s 95411125 occ=7925>,0.s6136003901502411225i 411125 occ=1 46 s64082.30>0654534605is56 1777353l14565 24040082.30>005 9411 25is1341389214553 0021444011E+-5014569768is, egy-8is 60638occ21.0>21.51>-b22941168is, egy, 23e55e6 4829320,b3203012520 k 3289058l14578400.009 401754193203048.77 k 899994l14582607-3 3419028.9b3203048.77 k 899994l11770>,0.00607 944.8102411225i 411125 occ=1.61>,0occ3224630>0ui0 54-8000 k 977353l14565 24040082.30>005 534625is k 145670600000 -0021444011E+-5014569768is, egy-8is 60638occ21.0>21.51>-b22941168is, egy, 1460745 492761loui0 5417 64 5 538ococc21.4553e6 4074860,30241148.95 5 538oco c2799990.0009485424613203013p:0 5 538ococc35-3740.00607 944.22i0 5416.68 k 89999ta1602714l7s64082.3901854534605is54 1777350l14565 24.83682.30>005 534625is k 7983166521253 0021444011E+-5014569768is, egy-8is 60638occ21.0>21.51>-b22941168is, egy, 223e5501 4920880140241113p29411125 occ=1.06640.00607 931i0054534605is56 1799994l11745709.00607 944.7b3203014.84411125 occ=559941l0295082.2gy-2i0 54138400k 645958l1400538l7s64082.30>0254534605is550000214553 2( >000002145/elect 030225is-c2343is 9214553 0021444011E+-5014569768is, egy-s, 892238occ21.0> ki0 5412527368is, egy, 223e5501 :460150,b3203013p20 5 538oco c35474 l7s64082.61lo054534605is55 175 occ=1663>,0occ3224648i0.0241113c21 5 538ococc503357216.i043589 070241126.50 5 538ococc55419257s64082.30>0054534605is55 245688739600 -026268682.30>005 030225is-c21.66269021253 0021444011E+-5014569768is, egy-8is 60638occ21.0>21.51>-b22941168is,4669768i2460745 4829320,b3203012520 k 3289058l14578425.009 401754193203048.77 k 899994l14582603-3 3419028.9b3203014.83 5 538oco c21.0>,2.00607 944.8102411225i 411125 occ=1.61> le6 456830>0u54534605is550000214553 2( >000002145/elect 534625is k 145671200000 -0021444011E+-5014569768is, egy-8is 60638occ21.0>21.51>-b22941168is,1539768i2460745 492719loui0 5491ki0 k 645958l145772827s84044784l633203013p:0 5 538ococc2188080.00607 931i5470 5416.68 k 899994l14560107-3 3411946>0602411225i 411125 occ=185745l0295082.30>0554534605is54 1777350l14565 24.83682.30>005 534625is k 185361350000 -0021444011E+-5014569768is, egy-s, 892238occ21.0> ki0 5412527368is, egy, 223e5501 4920320,b3203012520 k 3289058l1457383l7s64082.61l1054534725i81k 85174l1458t0nt-3 3419028.923203013p:0 5 538ococc3773859.00607 944.8254534605is550005 occ=1. -010occ3224630>0u54534605is56 1777353l14565 24040082.30>005 534625is k 145-269021253 0021444011E+-5014569768i2, egy-80385027to 402413 4Ei0 5422941168is, egy, 1460745 :120150,b3203013p20 5 538oco c21.01,0.00607 41541854534605is54 1738ococc39235727s8f29042846ui0 5492 4 5 538ococc3561907-3 3411941l48i0 5416.68 k 89999ta13.0>,5 1s,54433is, b32030225i k 3877353l14565 24040082.30>0051030225is-c21.6-269021253 0021444011E+-5014569768i2, egy-80385027to 402413 4Ei0 5422941168is, egy, 223e5501 :460150,b3203013p20 5 538oco c21.0236.00607 41541854534 s 95411125 occ=3923120.0002895590,b3203048.77 k 899994l11280 01-3 3411941l4954534605is550005 occ=34916531s,54433is, b3203014.844111277353l14565 24040082.30>0051030225is-c23431622221253 0021444011E+-5014569768is, egy-8is 60638occ21.0>21.51>-b22941168is, egy, 223e5501 409461loui0 5417 64 5 538ococc21.4580e6 4074860,30241148.95 5 538oco c21.6604.0009485424613203013p:0 5 538ococc35-3713.00607 944.22i0 5416.68 k 89999ta160273067s64082.3901854534605is54 1777350l14565 24.83682.30>0051534625is k 7983347221253 0021444011E+-5014569768is, egy-8is 60638occ21.0>21.51>-b22941168is, egy-2. egy, 24920320,b3203012520 k 3289058l14573840.00607 931l1054534725i81k 85174l1458t067-3 3419028.923203013p:0 5 538ococc37738 1s,14560840,254534605is550005 occ=1. -020occ3224630>0u54534605is56 1777353l14565 24040082.30>0051534625is k 145670600000 -0021444011E+-5014569768is, egy-8is 60638occ21.0>21.51>-b22941168is,4569768is, egy- :120150,b3203013p20 5 538oco c40369,0 k 53231s, 854534 s 95411125 occ=4036046 k 53231s, 83203048.77 k 899994l17954571-s6136005>01 k 94i3553 k 90127cc=1 435,0 k 532330>05i0 54-8000 k 977353l14565 24040082.30>0051534625is k 7983166521253 0021444011E+-5014569768is, egy-8is 60638occ21.0>21.51>-b22941168-s, egy, 1460745 :460150,b3203013p20 5 538oco c3543210.009 4017547b3203014.84411125 occ=23e0636.00607 41542b3203014.24 5 538oco c5020ui316.i043589 0614569741930k 645958l154847347s64082.30>4954534605is56 1777353l14565 24040082.30>0051030225is-c2343162k 798-269021444011E+-5014569768i14607-y-8is 60638occ21.0>21.51>-b22941168is, egy, 223e5501 9000880140241113p29411125 occ=1.025,0.00 456555l873203044.7 k 85177396047b3 1s,145604007554534 s 95411125 occ=557534216.i043589 5102411225i 411125 o8l140 e4216.i043580>0054534605is55 245688739600 -026268682.30>0051030225is-c21.6-71c21.66269021444011E+-5014569768is, egy-8is 60638occ21.0>21.51>-b22941168is, egy, 223e5501 9017880140241113p29411125 occ=1.066027s84044731i0054534605is56 1799994l117457121s,14560400753203014.84411125 occ=55994560295082.2gy-2i0 54138400k 645958l140051857s64082.30>0254534605is550000214553 2( >000002145/elect1534625is k 145671200000 -0021444011E+-5014569768is, egy-8is 60638occ21.0>21.51>-b22941168is, egy, 223e5501 :120150,b3203013p20 5 538oco c21.0157.00607 41541854534605is54 1738ococc39235927s8f29042846ui0 5492 4 5 538ococc3561970-3 3411941l48i0 5416.68 k 89999ta13.0>7 l7s64082.3s, b32030225i k 3877353l14565 24040082.30>0051534625is k 185361350000 -0021444011E+-5014569768is, egy-8is 60638occ21.0>21.51>-b22941168is,15egy-2.25323e6 4920150,b3203013p20 5 538oco c3543194.009 4017547b3203014.84411125 occ=23e0657.00607 41542b3203014.24 5 538oco c50208027s89679034 0614569741930k 645958l154848057s64082.30>4954534605is54 245688739600 -026268682.30>0051534625is k 145671c21.6-269021444011E+-5014569768i24607-y-8is 60638occ21.0>21.51>-b22941168is, egy-2.25323e6 4925150,b3203013p20 5 538oco c3544894.009 4017547bi0 5417 26 5 538oco c210>,40.00607 931i20545343s 94 5 538oco c5038107-6.i043589 0754534725i81k 8517739660107l7s64082.30>0954534605is550005688739600 -026268682.30>0052030225is-c21.6-269021253 0021444011E+-5014569768i24607-y-8is 60638occ21.0>21.51>-b22941168is, egy, 223e5501 :450150,b3203013p20 5 538oco c21.0228.00607 41541854534605is54 1738ococc39231 l7s64082.590,b3203048.77 k 899994l11280 01-3 3411941l4954534605is550005 occ=34915601s,54433is, b3203014.844111277353l14565 24040082.30>0052030225is-c23431622221253 0021444011E+-501456975014569768is, 92238-cc21.0> k00>-b22941168is, 1gy-2.25323e6 :120150,b3203013p20 5 538oco c3547464.009 4017547054534605is55 175 occ=1663290.000948555lo.0241113c21 5 538ococc503351l0295082.2gy070241126.50 5 538ococc55419157s64082.30>0054534605is55 245688739600 -026268682.30>0052534625is k 7983347221253 0021444011E+-501456975014569768is, 92238-cc21.0> k00>-b22941168is, egy-2.25323e6 4920150,b3203013p20 5 538oco c21.0250.00607 41541854534 s 95411125 occ=3923104.0009485490,b3203048.77 k 899994l11280 01-3 3411941l4954534605is550005 occ=34915801s,54433is, b3203014.844111277353l14565 24040082.30>0052534625is k 145670600000 -0021444011E+-5014569768is, e-y-8is 60638occ21.0>21.51>-b22941168is, egy, 14607e6 9000880140241113p29411125 occ=1.02501.00 456555l873203044.7 k 851773960474,0 k226804007554534 s 95411125 occ=557560746.i043589 5102411225i 411125 o8l140 e9616.i043580>0054534605is55 245688739600 -026268682.30>0052534625is k 7983166521253 0021444011E+-68i2, egy-80307-y-8is 60638occ21.0>21.51>-b22941168is, egy, 23e5501 :450150,b3203013p20 5 538oco c21.0236.00607 41541854534 s 95411125 occ=3923130.0002895590,b3203048.77 k 899994l11280 05-3 3411941l4954534605is550005 occ=34914531s,54433is, b3203014.844111277353l14565 24040082.30>0052030225is-c2343162k 798-269021444011E+-5014569768i80307-y-8is 60638occ21.0>21.51>-b22941168is, egy-2.25323e6 4934150,b3203013p20 5 538oco c3547406.009 4017547054534605is55 175 occ=1663353e6 4074860o.0241113c21 5 538ococc50335 l7295082.2gy070241126.50 5 538ococc55419147s64082.30>0054534605is55 245688739600 -026268682.30>0052030225is-c21.66269021253 0021444011E+-5014569768i4569768i246 12527-68-1.0>, ki0 5t22941168is, egy-2.25323e6 491987loui0 5412577 5 538ococc2378360 k2268061l193203048.77 k 899994l14582640.0001788750,b3203048.77 k 899994l11770>, 1s,14560400,102411225i 411125 occ=1.61>,l7s64082.30>0ui0 54-8000 k 977353l14565 24040082.30>0052534625is k 145671200000 -0021444011E+-5014569768i4569768i246 12527-68-1.0>, ki0 5t22941168is, egy, 23e55 e==isloui0 5491ki0 k 645958l145773357s84044784l633203013p:0 5 538ococc2188030.00094854245470 5416.68 k 899994l14560146 k 532346>0602411225i 411125 occ=185745l7s64082.30>0554534605is54 1777350l14565 24.83682.30>0052534625is k 185361350000 -0021444011E+-5014569768i4569768i246 12527-68-1.0>, ki0 5t22941168is, egy, 1460745 4827320,b3203012520 k 3289058l14573841 k2268061l1054534725i81k 85174l1458t0n1.0001788750,23203013p:0 5 538ococc37738561s,14560400,254534605is550005 occ=1. -0337s64082.30>0u54534605is56 1777353l14565 24040082.30>0052534625is k 145-269021253 0021444011E+-5014569768i4569768i246 12527-68-1.0>, ki0 5t22941168is, egy, 223e5501 :4 9150,b3203013p20 5 538oco c21.0158.00607 41541854534605is54 1738ococc3923597.0002895590,bi0 5492 4 5 538ococc3561997-3 3411941l4814569741930k 645958l13.0>8017s64082.3s, b32030225i k 3877353l14565 24040082.30>0053030225is-c21.6-269021253 0021444011E+-5014569768i4569768i246 12527-68-1.0>, ki0 5t22941168is,921gy 23e5501 :460150,b3203013p20 5 538oco c21.0254.00607 41541854534 s 95411125 occ=3923107.0002895590,b3203048.77 k 899994l11280 10-3 3411941l4954534605is550005 occ=34914071s,54433is, b3203014.844111277353l14565 24040082.30>0053030225is-c23431622221253 0021444011E+-5014569768i2569768i246 12527-68-1.0>, ki0 5t22941168is, egy, 223e5501 00920isloui0 5491ki0 k 645958l145773121s,1456084l633203013p:0 5 538ococc2188053.00094854245470 5416.68 k 899994l1456015501 3823046>0602411225i 411125 occ=185745l0295082.30>0554534605is54 1777350l14565 24.83682.30>0053534625is k 7983347221253 0021444011E+-5014569768i2569768i246 12527-68-1.0>, ki0 5t22941168is,1539768i2460745 1082745loui0 5492 4 5 538ococc2126180 k 532319lo1i0 5412567 k 85177392126147 k 532319lo1i0 5412567 k 85177393213317-3 3419028.74 k 94i3553 k 90127cc=21.0>00.009 40130>0932030225i k 3877353l14565 24040082.30>0053534625is k 145670600000 -0021444011E+-5014569768i2569768i246 12527-68-1.0>, ki0 5t22941168is, egy, 223e5501 300645 loui0 54938530k 645958l14777705-41239015906054534 s 95411125 occ=38163,0 k226801c=3854534 s 95411125 occ=3812730 k226801c=3b3203026.88 k 3807489l14394704.000948530>01i0 5412567 k 77353l14565 24040082.30>0053534625is k 7983166521253 0021444011E+-5014569768i2569768i246 12527-68-1.0>, ki0 5t22941168is, egy, 1460745 :460320,b3203012520 k 3289058l14576400.009 40175418i0 5416.68 k 899994l14582916.0001788750,b3203048.77 k 899994l117705 1s,14560840,1i0 5416.68 k 89999ta11. 8997-3 3411930>0u3203014.844111277353l14565 24040082.30>0053030225is-c2343162k 798-269021444011E+-5014569750145697-8i246 12527-68-1.0>, ki0 5t22941168is, egy, 223e55e6 4927150,b3203013p20 5 538oco c3544936.009 4017547bi0 5417 26 5 538oco c210>,26.00607 415420545343s 94 5 538oco c5038070-6.i043589 0754534725i81k 851773966010477s64082.30>0954534605is550005688739600 -026268682.30>0053030225is-c21.66269021253 0021444011E+-5014569768i0569768i246 12527-68-1.0>, ki0 5t22941168is, egy, 1460745 4827320,b3203012520 k 3289058l14573851 k2268061l1054534725i81k 85174l1458t066.0001788750,23203013p:0 5 538ococc3773870-3 34119400,254534605is550005 occ=1. -0387s64082.30>0u54534605is56 1777353l14565 24040082.30>0053534625is k 145671200000 -0021444011E+-5014569768i0569768i246 12527-68-1.0>, ki0 5t22941168is, egy, 1460745 404505 loui0 54938530k 645958l14777178-41239015906054534 s 95411125 occ=3816408 k226801c=3854534 s 95411125 occ=3812738 k226801c=3b3203026.88 k 3807489l14394708.000948530>01i0 5412567 k 77353l14565 24040082.30>0053534625is k 185361350000 -0021444011E+-5014569768i0569768i246 12527-68-1.0>, ki0 5t22941168is,4569768i0569768i :460320,b3203012520 k 3289058l12123640occ32246s30,13203014.24 5 538oco c2123630.0009485s30,13203014.24 5 538oco c3218120.000289558.7502411225i 411125 occ=21.1607-3 3411930>0090 5412567 k 77353l14565 24040082.30>0053534625is k 145671c21.6-269021444011E+-5014569768i05697-8i246 12527-68-1.0>, ki0 5t22941168is, egy, 1344556 4847isloui0 5491ki0 k 645958l145764071s,1456084l6370 5416.68 k 899994l14790100.00094854245954534605is56 1799994l1444919001 3823046>063203026.88 k 3807489l11850>,20295082.30>053203014.844111277353l14565 24040082.30>0054030225is-c21.6-269021253 0021444011E+-5014569768i05697-8i246 12527-68-1.0>, ki0 5t22941168is, egy-2.25323e6 4920150,b3203013p20 5 538oco c3543221.009 4017547b54534725i81k 85174l123e0650.00607 41542b3203014.24 5 538oco c5020u4316.i043589 0614569741930k 645958l154848997s64082.30>4954534605is54 245688739600 -026268682.30>0054030225is-c23431622221253 0021444011E+-501456975012569768i246 12527-68-1.0>, ki0 5t22941168is, egy, 223e5501 :4 9150,b3203013p20 5 538oco c21.0140occ3224648i1854534605is54 1738ococc3923600.0002895590,bi0 5492 4 5 538ococc3561995-3 3411941l4814569741930k 645958l13.0>9087s64082.3s, b32030225i k 3877353l14565 24040082.30>0054534625is k 7983347221253 0021444011E+-501456975012569768i246 12527-68-1.0>, ki0 5t22941168is, egy- 1460745 :460320,b3203012520 k 3289058l14576469.009 40175418i0 5416.68 k 899994l14582897.0001788750,b3203048.77 k 899994l117705 11s,14560840,1i0 5416.68 k 89999ta11. 9010-3 3411930>0u3203014.844111277353l14565 24040082.30>0054534625is k 145670600000 -0021444011E+-5014569768i25697-8i246 12527-68-1.0>, ki0 5t22941168is, egy, 223e5556 4847isloui0 5491ki0 k 645958l14576420occ3224684l6370 5416.68 k 899994l14790116.00094854245954534605is56 1799994l1444920001 3823046>063203026.88 k 3807489l11850>,90295082.30>053203014.844111277353l14565 24040082.30>0054534625is k 7983166521253 0021444011E+-68i2, egy-45697-8i246 12527-68-1.0>, ki0 5t22941168is, egy-2.25323e6 4920320,b3203012520 k 3289058l14576400.009 40175418i0 5416.68 k 899994l145829 l7s64082.650,b3203048.77 k 899994l117705 81s,14560840,1i0 5416.68 k 89999ta11. 8901ill3411930>0u3203014.844111277353l14565 24040082.30>0054030225is-c2343162k 798-269021444011E+-5014569768i45697-8i246 12527-68-1.0>, ki0 5t22941168is, egy, 223e5501 :460150,b3203013p20 5 538oco c21.0180.00607 41541854534605is54 1738ococc3923560.0002895590,bi0 5492 4 5 538ococc3561964.009 40171l48i0 5416.68 k 89999ta13.0>41 1s,54433is, b32030225i k 3877353l14565 24040082.30>0054030225is-c21.6-71c21.66269021444011E+-5014569768i4569768i246 12527-68-1.0>, ki0 5t22941168is,921gy-2.25323e6 4829150,b3203013p20 5 538oco c21.0260.00607 41541854534 s 95411125 occ=3923094.0009485490,b3203048.77 k 899994l11280 06.009 40171l4954534605is550005 occ=34914401s,54433is, b3203014.844111277353l14565 24040082.30>0054534625is k 145671200000 -0021444011E+-5014569768i45697-8i246 12527-68-1.0>, ki0 5t22941168is, egy, 223e5556 4847150,b3203013p20 5 538oco c3544964.009 4017547bi0 5417 26 5 538oco c210>,00occ3224648i00545343s 94 5 538oco c5037999-6.i043589 0754534725i81k 851773966018137s64082.30>0954534605is550005688739600 -026268682.30>0054534625is k 185361350000 -0021444011E+-5014569768i45697-8i246 12527-68-1.0>, ki0 5t22941168is, egy, 14607e6 4920150,b3203013p20 5 538oco c3543206.009 4017547b3203014.84411125 occ=23e0678.00607 41542b3203014.24 5 538oco c502082816.i043589 0614569741930k 645958l154850 l7s64082.30>4954534605is54 245688739600 -026268682.30>0054534625is k 145671c21.6-269021444011E+-5014569768i45697-8i246 12527-68-1.0>, ki0 5t229411685014569768i23e5501 :460150,b3203013p20 5 538oco c21.01,5.00607 41541854534605is54 1738ococc39235 1s,145608846ui0 5492 4 5 538ococc3561977-3 3411941l48i0 5416.68 k 89999ta13.0>4997s64082.3s, b32030225i k 3877353l14565 24040082.30>0055030225is-c21.6-269021253 0021444011E+-5014569768i45697-8i246 12527-68-1.0>, ki0 5t22941168501 egy, 223e5501 9016880140241113p29411125 occ=1.06590occ3224648i0054534605is56 1799994l117457071s,14560840753203014.84411125 occ=55995950295082.2gy-2i0 54138400k 645958l1400571l7s64082.30>0254534605is550000214553 2( >000002145/elect5>0) Vi Coeffici6nt 80021444011E+-5014569768is, egy-046 12527-68-1.0>, ki0 5t22941168501 egy, 223e5501 409261loui0 5417 64 5 538ococc21.4506.0009485424,30241148.95 5 538oco c2799984.0009485424613203013p:0 5 538ococc35-37771s,1456084022i0 5416.68 k 89999ta1602694216.i04353901854534605is54 1777350l14565 24.83682.30>00559411 25is1341389214553 0021444011E+-5014569768is, egy-046 12527-68-1.0>, ki0 5t229411685014569768i23e5501 :460320,b3203012520 k 3289058l14573828.00607 411l1054534725i81k 85174l1458t227-3 3419028.923203013p:0 5 538ococc3773833.00607 944.,254534605is550005 occ=1. -020-3 3411930>0u54534605is56 1777353l14565 24040082.30>0055534625is k 145670600000 -0021444011E+-5014569768is, egy-046 12527-68-1.0>, ki0 5t22941168is, egy, 14607e6 4045073loui0 5t91000 k 901277396006146 k 53231s, 854534 s 95411125 occ=4036 10-3 341191s, 83203048.77 k 899994l179542117s64082.5>01 k 94i3553 k 90127cc=1 43560 k 532330>05i0 54-8000 k 977353l14565 24040082.30>0055534625is k 7983166521253 0021444011E+-5014569768is, egy-046 12527-68-1.0>, ki0 5t22941168is, egy-2.25323e6 4919150,b3203013p20 5 538oco c3543184.009 4017547b3203014.84411125 occ=23e0703.00607 41542b3203014.24 5 538oco c5020964.6.i043589 0614569741930k 645958l154851647s64082.30>4954534605is54 245688739600 -026268682.30>0055030225is-c2343162k 798-269021444011E+-50145697501s, egy-046 12527-68-1.0>, ki0 5t22941168501921gy-2.25323e6 00920880140241113p29411125 occ=1.02490.00607 4154873203044.7 k 85177396047479.00607 944.7b54534 s 95411125 occ=557596146.i043589 5102411225i 411125 o8l140 2057s64082. 0>0054534605is55 245688739600 -026268682.30>0055030225is-c21.66269021253 0021444011E+-5014569768is, egy-046 12527-68-1.0>, ki0 5t22941168501 egy, 223e5501 4829320,b3203012520 k 3289058l14573820.00607 931l1054534725i81k 85174l1458t228.00607 418.923203013p:0 5 538ococc3773834.00607 944.,254534605is550005 occ=1. -015-3 3411930>0u54534605is56 1777353l14565 24040082.30>0055534625is k 145671200000 -0021444011E+-5014569768is, egy-046 12527-68-1.0>, ki0 5t229411685011539768i24607e6 :4 95 loui0 54938530k 645958l14777736 k 53231s,6054534 s 95411125 occ=3816350 k226801s,3854534 s 95411125 occ=3812720 k226801s,3b3203026.88 k 3807489l14394698.000948530>01i0 5412567 k 77353l14565 24040082.30>0055534625is k 185361350000 -0021444011E+-5014569768is, egy-046 12527-68-1.0>, ki0 5t22941168is, egy, 1460745 5324320,b3203012520 k 3289058l12123690.0009485s30,13203014.24 5 538oco c2123618.0009485s30,03203013p:0 5 538ococc3218097.00017887507502411225i 411125 occ=21.1663.000948530>0090 5412567 k 77353l14565 24040082.30>0055534625is k 145671c21.6-269021444011E+-50145697-8is, egy-046 12527-68-1.0>, ki0 5t22941168501 egy- 1460745 00920880140241113p29411125 occ=4576406.000948584l6370 5416.68 k 899994l14790130.00607 41545954534605is56 1799994l144492,0.00 456556>063203026.88 k 3807489l11850>70-3 3411930>053203014.844111277353l14565 24040082.30>0056030225is-c21.6-269021253 0021444011E+-50145697-8is, egy-046 12527-68-1.0>, ki0 5t22941168501 egy-2.25323e6 4919150,b3203013p20 5 538oco c3543180.009 4017547b3203014.84411125 occ=23e0697.00607 41542b3203014.24 5 538oco c502097316.i043589 0614569741930k 645958l154850877s64082.30>4954534605is54 245688739600 -026268682.30>0056030225is-c23431622221253 0021444011E+-5014569768is, egy-046 12527-68-1.0>, ki0 5t22941168501 egy-2.25323e6 4045073loui0 5t91000 k 901277396006157 k 53231s, 854534 s 95411125 occ=4036080.00607 91s, 83203048.77 k 899994l179542i316.i04358>01 k 94i3553 k 90127cc=1 43559 k 532330>05i0 54-8000 k 977353l14565 24040082.30>0056534625is k 7983347221253 0021444011E+-5014569768is, egy-046 12527-68-1.0>, ki0 5t22941168501 egy, 225323e6 5324320,b3203012520 k 3289058l12123678.0009485s30,13203014.24 5 538oco c2123622.0009485s30,03203013p:0 5 538ococc3218 06.009 4017507502411225i 411125 occ=21.1662.000948530>0090 5412567 k 77353l14565 24040082.30>0056534625is k 145670608000 -0021444011E+-5014569768is, egy-046 12527-68-1.0>, ki0 5t229411685014569768is, egy-046 4320,b3203012520 k 3289058l15722994.000948510>0554534605is56 1799994l15722964.000948510>0554534605is56 1799994l15722820 k2268010>0554534605is56 179999cc=2944960 k22680-847254534605is54 1777T BAND === S7130Conta13609572 97s62 === S.72 Conta60022907 doma54sedddy-046666666666666 k2054st22941dddy-046666666666666 k2054 ======================== =m0ntdierpocis, e*s, = ======================== Trans e*s, force removed: 4017dy-04666017dy-04666017dy-04666)t8cus5155,765OOOOOOOOOOOOOOsI, 0ntdierps400Vectors do not maI, Posi2907i:cus5155,71 C55,74017dy-04666017dy-04666017dy-04666 ) - fixedcus5155,72 C55,74017d9 0650355,72 06436017dy-460>2 ) - fixedcuI, Forcei:cus5155,71 C55,74017dy-04666017dy-04666017dy-04666 )cus5155,72 C55,74017dy-04666017dy-04666017dy-04666 )cus5155,7C.O.M.74017dy-04666017dy-04666017dy-04666 )cus5155,7 400Vectors do not cus5155,7 4|F|155,7 40dddy-046666 k2cus5155,7 4|F|/n792 0dddy-046666 k2cus5155,7 4max|Fatom|0dddy-046666 k2082. 0>666eV/Angstrom)t8cupseudopoterp1i2 is nopocorrectly formatted: 7C.cpp2 ma54pseudopoterp1i2 is nopocorrectly formatted-bad b53l1iou5 240: 7C.cpp2 ma54G=== 22ed formatted_stress_filename: ./perm5/C.cpp2 ====================== =mStressocis, e*s, = ======================t8cus5155,765OOOOOOOOOOOOOOke400Vectors do ncus5155S 0dd82. 30>3422355,701 0159 2. 0>66632 )cus5155,7 474017dy-046 egy,30>16213017dy-046 5 )cus5155,7 474017dy-474,0017dy-47489gy,30>423.0 )cus5155,7 400Vectors do not cus5155,7 4|S|155,7 =4l144660.001cus5155,7 4pressure40 -=1 0.001 aucus5155,7 475155,7 40 -=385.003 Mbarcus5155,7 475155,7 40 -=385.005 GPacus5155,7 475155,7 40 -=380.009 atm ====================== =mStressocis, e*s, = ======================t8cus5155,765OOOOOOOOOOOOOOcoulomb400Vectors do ncus5155S 0dd82. 3y-07803017dy-03917017dy-04610 )cus5155,7 474017dy-046182. 3y-06748017dy-046182)cus5155,7 474017dy-02770017dy-027700173y-08286 )cus5155,7 400Vectors do not cus5155,7 4|S|155,7 =4l114341 k2cus5155,7 4pressure40 -=76146.i0aucus5155,7 475155,7 40 -=220.002 Mbarcus5155,7 475155,7 40 -=220.004 GPacus5155,7 475155,7 40 -=221.008 atm ====================== =mStressocis, e*s, = ======================t8cus5155,765OOOOOOOOOOOOOOloeecu00Vectors do ncus5155S 0dd82. dy-0546 0173y-025690173y-000432)cus5155,7 4740173y-000762. dy-042960173y-00075 )cus5155,7 4740173y-018 60173y-018 6017dy-05325 )cus5155,7 400Vectors do not cus5155,7 4|S|155,7 =4l19223l7s64cus5155,7 4pressure40 0l48i46.i0aucus5155,7 475155,7 40 l1143.002 Mbarcus5155,7 475155,7 40 l1143.004 GPacus5155,7 475155,7 40 l1142.008 atm ====================== =mStressocis, e*s, = ======================t8cus5155,765OOOOOOOOOOOOOOnonloeecu00Vectors do ncus5155S 0dd82. dy-048582. 3y-024330173y-000032)cus5155,7 4740173y-0006 017dy-0426 0173y-0006 0)cus5155,7 4740173y-01721gy 3y-01721gy dy-05 eg)cus5155,7 400Vectors do not cus5155,7 4|S|155,7 =4l1892677s64cus5155,7 4pressure40 0l47446.i0aucus5155,7 475155,7 40 l11097s628Mbarcus5155,7 475155,7 40 l11097s64 GPacus5155,7 475155,7 40 l1138 k8 atm ====================== =mStressocis, e*s, = ======================t8cus5155,765OOOOOOOOOOOOOOxc1u00Vectors do ncus5155S 0dd82. dy-271860173y-o 0090173y-000042)cus5155,7 4740173y-00067 20u5235 l0173y-00067 )cus5155,7 4740173y-096 60173y-096 6017cc=1.830 )cus5155,7 400Vectors do not cus5155,7 4|S|155,7 =4l149947 k2cus5155,7 4pressure40 c210 k20aucus5155,7 475155,7 40 l1780.0028Mbarcus5155,7 475155,7 40 l1780.004 GPacus5155,7 475155,7 40 l1770-3 8 atm ====================== =mStressocis, e*s, = ======================t8cus5155,765OOOOOOOOOOOOOOxcu00Vectors do ncus5155S 0dd82. dy-271860173y-o 0090173y-000042)cus5155,7 4740173y-00067 20u5235 l0173y-00067 )cus5155,7 4740173y-096 60173y-096 6017cc=1.830 )cus5155,7 400Vectors do not cus5155,7 4|S|155,7 =4l149947 k2cus5155,7 4pressure40 c210 k20aucus5155,7 475155,7 40 l1780.0028Mbarcus5155,7 475155,7 40 l1780.004 GPacus5155,7 475155,7 40 l1770-3 8 atm ====================== =mStressocis, e*s, = ======================t8cus5155,765OOOOOOOOOOOOOOewaldu00Vectors do ncus5155S 0dd82. d1-054268ista152479 2. 0>66620 )cus5155,7 474017dy-04636017cc=90969 2. 0>6663 0)cus5155,7 4740173y-371090173y-37109017d1-11383 )cus5155,7 400Vectors do not cus5155,7 4|S|155,7 =4l119290.004cus5155,7 4pressure40 0l100.00i0aucus5155,7 475155,7 40 l1301.003 Mbarcus5155,7 475155,7 40 l1301.005 GPacus5155,7 475155,7 40 c=297.009 atm ====================== =mStressocis, e*s, = ======================t8cus5155,765OOOOOOOOOOOOOO gntdierpo00Vectors do ncus5155S 0dd82. dy-00044 173y-0006 017dy-04612 )cus5155,7 474017dy-04626017dy-04648017dy-04620 )cus5155,7 4740173y-000032173y-00003217dy-04642g)cus5155,7 400Vectors do not cus5155,7 4|S|155,7 =4l18418216.3cus5155,7 4pressure40 0l4501s,30aucus5155,7 475155,7 40 l1102.0009Mbarcus5155,7 475155,7 40 l1102.0028GPacus5155,7 475155,7 40 l1131.006 atm , ki0 5t2dE/da5,7 40 017dy-04648 ki0 5t2dE/db5,7 40 017dy-04648 ki0 5t2dE/dc5,7 40 017dy-04648 ki0 5t2dE/dalpha40 017dy-04699 ki0 5t2dE/dbeta 40 017dy-04610302255t2dE/dgamma40 0173y-0004754 ====================== =mStressocis, e*s, = ======================t8cus5155,765OOOOOOOOOOOOOOIntern StressoTensor400Vectors do ncus5155S 0dd82. 3y-000032173y-000012173y-000012)cus5155,7 4740173y-000012173y-000042173y-000012)cus5155,7 4740173y-000012173y-000012173y-00002g)cus5155,7 400Vectors do not cus5155,7 4|S|155,7 =4l1616531s,4cus5155,7 4pressure40 -=3067s640aucus5155,7 475155,7 40 -=9 l7s62 Mbarcus5155,7 475155,7 40 -=966 k20GPacus5155,7 475155,7 40 -=888.004 atm , kWriting Crys logntphicOInformats, File:./perm5/diamondfcc555.opt.cifcus5- cell noposhif2ed (nwpw:cif_shif2_cell .false.e output psi filename:./perm5/diamondfcc.movecs == Timing ==t8cput1413in seconds 4prologu3 39non-lo66800.004cusmain loop 39non-l331130.004cusepilogu3 39non-l350397 k2cus 39non-l532977-3 4cuscput141/dict9non-lo226 l7s6405,7 474017 1327 eval e*s, s,017 1311 linesearches)t8cT1413dperpodoing 3333dictcusFFTs 9non-l7798,0.s613cc=1.88 l7s65346dopoproducts 9non-l247639 k 5cc=9171801s,5346geodesic 9non-l18 l40.00014l168386l7s65346ffm_dgemm 9non-l046666 k20dy-046666 k2cusfmf_dgemm 9non-l046666 k20dy-046666 k2cusm_diagon ize 9non-l046666 k20dy-046666 k2cuss5- m_tredq 9non-l046666 k20dy-046666 k2cuss5- m_getdiags 9non-l046666 k20dy-046666 k2cuss5- m_tqliq 9non-l046666 k20dy-046666 k2cuss5- m_eigsrt 9non-l046666 k20dy-046666 k2cusexchangeocorre e*s, 9non-l955740.s613cc=3539787s65346loeecupseudopoterp1i2s 9non-l1306067s627dy-4830257s64cusnon-loeecupseudopoterp1i2s 9non-l991970.s613cc=367397 s653461225163 poterp1i2s 9non-l2343657s627dy-8680207s64cus1285792 interac*s, 9non-l454350.s613cc=2282787s65346structure4fac*ors 9non-l4596487s627dy-17461816.3cusphase4fac*ors 9non-l046666 k20dy-046666 k2cusmasking and packing 9non-l9.0>00.s613cc=3453337s65346queu3 fft 9non-l586223 k20dy-2171207s61346queu3 fft (se41i2) 9non-l339088 k20dy-1255887s61346queu3 fft (messageopassing)9non-l219426.0060dy-8126897s65346HFX poterp1i2 9non-l046666 k20dy-046666 k2cusqmmm LJ 9non-l046666 k20dy-046666 k2cusqmmm residui2 Q 9non-l046666 k20dy-046666 k2cucus51581935JOB COMPLET3197676i OOOOOOOOOO9OOOOO 13put855Sict E== S7130000Delta E000Gmax30000Grms Xrms Xmax300W lt141855rrrr*=69 Output coor put coor put coor put coor put coor put coor put coor @ 0515 -11.09572 958>01Ds66 dy-0464801y-046220dy-046657dy-04610 05153.7cus5155,7 475155,7 4444444444444444444444444444ok4444444ok4444444ok44t85Restricting over l3dict du3 to uphi l3mo*s, . daalpha=94l157cus5155,7 4**********************************************************cus5155,7 4*us5155,7 475155,7 4444444444444444444444444444us5155,7 4*cus5155,7 4*us5155,7 475155,7 4NWPW BAND Cis, e*s, 44444us5155,7 4*cus5155,7 4*us5155,7 475155,7 4444444444444444444444444444us5155,7 4*cus5155,7 4*us[(d implem0nt5956)/Stiefel3manifold implemerpe*s, )] 4*cus5155,7 4*us5155,7 475155,7 4444444444444444444444444444us5155,7 4*cus5155,7 4*ussssssss[ NorthWest Chemistry implemerpe*s, ]s5155,7 4*cus5155,7 4*ussssssss475155,7 4444444444444444444444444444us5155,7 4*cus5155,7 4*usssssssssssssssverss, #1.10 001/31/03217d44us5155,7 4*cus5155,7 4*usssssssssssssss7 4444444444444444444444444444us5155,7 4*cus5155,7 4*usA4pseudopoterp1i2 plane-9768 band structure4progntm7 4*cus5155,7 4*uswith7353l14565 2404sampling for optimizing crys s,0*cus5155,7 4*usslabs,0and polymers.00Developlemby Eric J. Bylaska,7 4*cus5155,7 4*us, Edoardo Apra,0and Patrick Nicholss,,,,,,,,,,,155,7 4*cus5155,7 4*usssssssssssssss7 4444444444444444444444444444us5155,7 4*cus5155,7 4**********************************************************cus51581935JOB 7:l4u319999999i OOOOOOOOOO9OOOOO 13putus5155,7 4 input data cuB53l1iou5 Z2404Vec*ors do nopomatch!ma54pseudopoterp1i2 is nopocorrectly formatted: 7C.cppsssss7 4444444444444444444444444444us5155,7 4ma54pseudopoterp1i2 is nopocorrectly formatted---bad b53l1iou5 240: 7C.cppsssss7 4444444444444444444444444444us5155,7 4ma54G=== 22ed formatted_filename: ./perm5/C.cpp Error reading psi - bad unitcell855r Ignored if th3 fol14wing t===9 569 is set855r set nwpw:psi_no e*tice .true. Error reading psi - bad unitcell855r Ignored if th3 fol14wing t===9 569 is set855r set nwpw:psi_no e*tice .true. Error reading psi - bad unitcell855r Ignored if th3 fol14wing t===9 569 is set855r set nwpw:psi_no e*tice .true. input psi filename:./perm5/diamondfcc.movecs Warning - Orthogon ize*s, performed,14.72, 240: 12170302255t2 - error(before)=94l12516950295740101456666 k1)302255t2 - error(af569)0dddy-177636.-14740101456666 k1)3Warning - Orthogon ize*s, performed,14.72, 240: 12114302255t2 - error(before)=94l14433510295740101456666 k1)302255t2 - error(af569)0dddy-4440897s15740101456666 k1)3Warning - Orthogon ize*s, performed,14.72, 240: 12118302255t2 - error(before)=94l14433530295740101456666 k1)302255t2 - error(af569)0dddy-261.0 14740101456666 k1)3Warning - Orthogon ize*s, performed,14.72, 240: 12119302255t2 - error(before)=94l14432050295740101456666 k1)302255t2 - error(af569)0dddy-046666 k2040101456666 k1)3Warning - Orthogon ize*s, performed,14.72, 240: 12121302255t2 - error(before)=94l12516930295740101456666 k1)302255t2 - error(af569)0dddy-888178-s15740101456666 k1)3Warning - Orthogon ize*s, performed,14.72, 240: 12120302255t2 - error(before)=94l12516910295740101456666 k1)302255t2 - error(af569)0dddy-046666 k2040101456666 k1)3Warning - Orthogon ize*s, performed,14.72, 240: 12133302255t2 - error(before)=94l1450136.-95740101456666 k1)302255t2 - error(af569)0dddy-261.0 14740101456666 k1)3Warning - Orthogon ize*s, performed,14.72, 240: 12130302255t2 - error(before)=94l14432030295740101456666 k1)302255t2 - error(af569)0dddy-888178-s15740101456666 k1)3Warning - Orthogon ize*s, performed,14.72, 240: 12137302255t2 - error(before)=94l14501350295740101456666 k1)302255t2 - error(af569)0dddy-261.0 14740101456666 k1)3Warning - Orthogon ize*s, performed,14.72, 240: 12140302255t2 - error(before)=94l14433550295740101456666 k1)302255t2 - error(af569)0dddy-888178-s15740101456666 k1)3Warning - Orthogon ize*s, performed,14.72, 240: 12147302255t2 - error(before)=94l14432030295740101456666 k1)302255t2 - error(af569)0dddy-888178-s15740101456666 k1)3Warning - Orthogon ize*s, performed,14.72, 240: 12148302255t2 - error(before)=94l14433540295740101456666 k1)302255t2 - error(af569)0dddy-177636.-14740101456666 k1)3Warning - Orthogon ize*s, performed,14.72, 240: 12154302255t2 - error(before)=94l1443356.-95740101456666 k1)302255t2 - error(af569)0dddy-4440897s14740101456666 k1)3Warning - Orthogon ize*s, performed,14.72, 240: 12157302255t2 - error(before)=94l14501380295740101456666 k1)302255t2 - error(af569)0dddy-177636.-14740101456666 k1)3Warning - Orthogon ize*s, performed,14.72, 240: 12160302255t2 - error(before)=94l14433550295740101456666 k1)302255t2 - error(af569)0dddy-261.0 14740101456666 k1)3a54Fixed s, posi2907i:5t2 1gy d254 numb69 of4processors used: 430processor grid :t2 1gxt2 1gxt2 430par lel3mapping : hilb69t op2907i:cus5155bou5dary condi2907i 40 periodic (verss, 3)302255telectr, 4.72 = restrictedcus5155exchange-corre e*s, = PBE96 (White0and Bird) t===9 569ize*s, elemerps involved sn th3 clus569:cus51551: C55,7ocor3 charg0: 4.O 1lmax=2cus5155,7 4751commerp : P===9 569ized (J.Phys.Chem., vol 100, t=ge 6966) Hamma pspcus5155,7 4751pseudpoterp1i2 type 9non-cus5155,7 4751highest angular1comp240nt 9non2cus5155,7 4751loeecupoterp1i2 used 9non2cus5155,7 4751numb69 of4non-loeecuprojec2907i:5t24cus5155,7 4751cutoff 0dddy-8, egy-85 egy-85 charg0: ddy-046 atomic comp2si2907:cus515C 9no2 numb69 of4electr, i:54.72 up0 0174.O e4.72 down0 0174.O (fouri69 space) numb69 of40,b3203i:5t4.72 up0 0170174 e4.72 down0 0170174 (fouri69 space) supercell:cus5155 e*tice: a1116854.O91gy 2 063 ddy-046 >cus5155,7 475155,7 a211685014516854.724 ddy-046 >cus5155,7 475155,7 a3116859 064gy 2 063 dd3-857 >cus5155reciprocal: b1116859 5360745 009958l1543 >cus5155,7 475155,7 b21168is, egy,9 039958l1543 >cus5155,7 475155,7 b311685014569768is, eg1.629 > cus5155 e*tice: a=6854.724 dd b=6854.724 dd c=6854.724cus5155,7 47515alpha=9459, 83 beta=9459, 83 gamma=9459, 84cus5155volume : 74.0302255tewaldusummats, :1cut ntdius0 0173.O eand 8cus5155,7 475155,7 madelung=g1.79604726 b53l14565 240:cus5155numb69 of4 24040082.i:5t2 63302255tis k 145668is 601ks1E+-5014569768is, egy-s, >, k1168501 egy, 223e55 6 4045002255tis k 145668is 601ks1E+-5014569768is, egy-s, >, k11685014569768i25323e6 482902255tis k 145668is 601ks1E+-5010569768is, egy-s, >, k1168is, egy, 14607 6 484702255tis k 145668is 601ks1E+-5014569768is, egy-s, >, k1168is,615gy, 14607 6 492002255tis k 145668is 601ks1E+-5014569768is, egy-s, >, k1168-l1922gy, 14607 6 :46002255tis k 145668is 601ks1E+-5014569768i2, egy-s, >, k1168501 egy, 1460745 :46002255tis k 145668is 601ks1E+-5014569768i2, egy-s, >, k1168501 egy, 223e5501 484702255tis k 145668is 601ks1E+-5010569768i2, egy-s, >, k1168is, egy, 14607 6 492002255tis k 145668is 601ks1E+-5014569768i2, egy-s, >, k1168-01 egy, 1460745 :46002255tis k 145668is 601ks1E+--014569768i2, egy-s, >, k1168is, egy, 1460745 901602255tis k 145668is 601ks1E+-5014569768i0, egy-s, >, k1168501 egy, 223e5501 409402255tis k 145668is 601ks1E+-5014569768i0, egy-s, >, k1168501 egy-2. egy, 2492002255tis k 145668is 601ks1E+-5010569768i0, egy-s, >, k11685010569768i0, egy- :46002255tis k 145668is 601ks1E+--014569768i0, egy-s, >, k1168-01 egy-2. egy, 901602255tis k 145668is 601ks1E+-5014569768i0, e-y-s, >, k1168501 egy, 223e55-6 900002255tis k 145668is 601ks1E+-50145697-8i2, egy-s, >, k1168501 egy, 223e5501 901702255tis k 145668is 601ks1E+-50145697-8i2, egy-s, >, k1168501 egy, 223e5501 :46002255tis k 145668is 601ks1E+-50105697-8i2, egy-s, >, k116850115egy-2.25323e6 492002255tis k 145668is 601ks1E+-5014569768i2, e-y-s, >, k1168501 egy-2.25323e6 492502255tis k 145668is 601ks1E+-5014569768i2, e-y-s, >, k1168501 egy, 223e5501 :80002255tis k 145668is 601ks1E+-50145697-8is, egy-s, >, k1168501922gy- 14607 6 :46002255tis k 145668is 601ks1E+-501456975014569768is, >, k1168501 egy- 14607 6 492002255tis k 145668is 601ks1E+-5010569768is, e-y-s, >, k1168-01 egy-2.14607e6 900002255tis k 145668is 601ks1E+-5014569768is, e-y-s, >, k11685014569768i2532301 :80002255tis k 145668is 601ks1E+-5014569768is, e-y-s, >, k1168501 egy-2.25323e6 493402255tis k 145668is 601ks1E+-5014569768is, e5014569>, k1168501 egy-2.25323e6 532402255tis k 145668is 601ks1E+-5014569768is, e5014569>, k11685014569768i25323e6 0092002255tis k 145668is 601ks1E+-5010569768is, e5014569>, k1168is, egy, 14607 6 532402255tis k 145668is 601ks1E+-5014569768is, egy-4569>, k1168is, egy, 223e5501 :4 902255tis k 145668is 601ks1E+-5014569768is, e5014569>, k1168-l1922gy, 14607 6 :46002255tis k 145668is 601ks1E+-5014569768i2569768i246 >, k1168501 egy, 1460745 0092002255tis k 145668is 601ks1E+-5014569768i2569768i246 >, k1168501 egy, 223e5501 532402255tis k 145668is 601ks1E+-5010569768i2, egy-4569>, k1168-l1 egy, 223e5501 3006402255tis k 145668is 601ks1E+-5014569768i2, egy-4569>, k1168-l1 egy, 1460745 :46002255tis k 145668is 601ks1E+-5014569750145697-8i246 >, k1168501 egy, 223e5501 409202255tis k 145668is 601ks1E+-5014569768i0569768i246 >, k1168501 egy, 1460745 432402255tis k 145668is 601ks1E+-5014569768i0569768i246 >, k1168501 egy, 1460745 4045002255tis k 145668is 601ks1E+-5010569768i0569768i246 >, k11685010569768i0569768i :46002255tis k 145668is 601ks1E+-5014569768i05697-8i246 >, k1168501 egy, 1344556 409202255tis k 145668is 601ks1E+-5014569768i05697-8i246 >, k1168501 egy-2.25323e6 492002255tis k 145668is 601ks1E+-501456975014569768i246 >, k1168501 egy, 223e5501 :4 902255tis k 145668is 601ks1E+-501456975014569768i246 >, k1168501 egy- 1460745 :46002255tis k 145668is 601ks1E+-5010569768i2, e-y-4569>, k1168-l1 egy, 223e55-1 409402255tis k 145668is 601ks1E+-5014569768i45697-8i246 >, k1168501 egy-2.25323e6 492002255tis k 145668is 601ks1E+-5014569768i45697-8i246 >, k1168501 egy, 223e5501 :46002255tis k 145668is 601ks1E+-50145697501s, e5014569>, k1168501922gy- 14607 6 :46002255tis k 145668is 601ks1E+-5014569768is, e-y-4569>, k1168-l1 egy, 223e5556 484702255tis k 145668is 601ks1E+-5010569768is, e-y-4569>, k1168-l1 egy, 14607e6 492002255tis k 145668is 601ks1E+-5014569768is, e-y-4569>, k11685014569768i2532301 :46002255tis k 145668is 601ks1E+-5014569768is, e-y-4569>, k1168501 egy, 223e5501 901602255tis k 145668is 601ks1E+-5014569768is, e5014569>, k1168501 egy, 223e5501 409202255tis k 145668is 601ks1E+-5014569768is, egy-0469>, k11685014569768i2532301 482902255tis k 145668is 601ks1E+-5010569768is, egy-0569>, k1168-l1 egy, 14607e6 3006402255tis k 145668is 601ks1E+-5014569768is, egy-0569>, k1168-l1 egy-2.25323e6 491902255tis k 145668is 601ks1E+-50145697501s, e5010569>, k1168501922gy- 14607 6 0092002255tis k 145668is 601ks1E+-5014569768is, egy-046 >, k1168501 egy, 223e5501 :46002255tis k 145668is 601ks1E+-5014569768i2, egy-046 >, k1168501 egy-2.25323e6 4045002255tis k 145668is 601ks1E+-5010569768i2, egy-046 >, k1168-l1 egy, 223e55-1 432402255tis k 145668is 601ks1E+-50145697-8is, egy-046 >, k1168501 egy- 1460745 0092002255tis k 145668is 601ks1E+-50145697-8is, egy-046 >, k1168501 egy-2.25323e6 491902255tis k 145668is 601ks1E+-5014569768i0, egy-046 >, k1168501 egy-2.25323e6 4045002255tis k 145668is 601ks1E+-5014569768i0, egy-046 >, k1168501 egy, 225323e6 532402255tis k 145668is0801ks1E+-5010569768i0569768i0469>, k11685014569768i4569768i456> cucompupe*s, gnidi:cus5155densit713000cutoff= 78i45697ff145616x5616x56164017 11875 9768s017 11875 per task)302255t9768fnc 10cutoff= 35i45697ff145616x5616x56164017 1 745 9768s017 1 745 per task)302255t9768fnc 20cutoff= 35i45697ff145616x5616x56164017 1 750 9768s017 1 750 per task)302255t9768fnc 30cutoff= 35i45697ff145616x5616x56164017 1 749 9768s017 1 749 per task)302255t9768fnc 40cutoff= 35i45697ff145616x5616x56164017 1 736 9768s017 1 736 per task)302255t9768fnc 50cutoff= 35i45697ff145616x5616x56164017 1 729 9768s017 1 729 per task)302255t9768fnc 60cutoff= 35i45697ff145616x5616x56164017 1 750 9768s017 1 750 per task)302255t9768fnc 70cutoff= 35i45697ff145616x5616x56164017 1 734 9768s017 1 734 per task)302255t9768fnc 80cutoff= 35i45697ff145616x5616x56164017 1 750 9768s017 1 750 per task)302255t9768fnc 90cutoff= 35i45697ff145616x5616x56164017 1 737 9768s017 1 737 per task)302255t9768fnc 100cutoff= 35i45697ff145616x5616x56164017 1 737 9768s017 1 737 per task)302255t9768fnc 110cutoff= 35i45697ff145616x5616x56164017 1 749 9768s017 1 749 per task)302255t9768fnc 120cutoff= 35i45697ff145616x5616x56164017 1 750 9768s017 1 750 per task)302255t9768fnc 130cutoff= 35i45697ff145616x5616x56164017 1 745 9768s017 1 745 per task)302255t9768fnc 140cutoff= 35i45697ff145616x5616x56164017 1 729 9768s017 1 729 per task)302255t9768fnc 150cutoff= 35i45697ff145616x5616x56164017 1 736 9768s017 1 736 per task)302255t9768fnc 160cutoff= 35i45697ff145616x5616x56164017 1 736 9768s017 1 736 per task)302255t9768fnc 170cutoff= 35i45697ff145616x5616x56164017 1 737 9768s017 1 737 per task)302255t9768fnc 180cutoff= 35i45697ff145616x5616x56164017 1 729 9768s017 1 729 per task)302255t9768fnc 190cutoff= 35i45697ff145616x5616x56164017 1 729 9768s017 1 729 per task)302255t9768fnc 200cutoff= 35i45697ff145616x5616x56164017 1 737 9768s017 1 737 per task)302255t9768fnc 210cutoff= 35i45697ff145616x5616x56164017 1 729 9768s017 1 729 per task)302255t9768fnc 220cutoff= 35i45697ff145616x5616x56164017 1 737 9768s017 1 737 per task)302255t9768fnc 230cutoff= 35i45697ff145616x5616x56164017 1 736 9768s017 1 736 per task)302255t9768fnc 240cutoff= 35i45697ff145616x5616x56164017 1 737 9768s017 1 737 per task)302255t9768fnc 250cutoff= 35i45697ff145616x5616x56164017 1 729 9768s017 1 729 per task)302255t9768fnc 260cutoff= 35i45697ff145616x5616x56164017 1 750 9768s017 1 750 per task)302255t9768fnc 270cutoff= 35i45697ff145616x5616x56164017 1 734 9768s017 1 734 per task)302255t9768fnc 280cutoff= 35i45697ff145616x5616x56164017 1 750 9768s017 1 750 per task)302255t9768fnc 290cutoff= 35i45697ff145616x5616x56164017 1 737 9768s017 1 737 per task)302255t9768fnc 300cutoff= 35i45697ff145616x5616x56164017 1 737 9768s017 1 737 per task)302255t9768fnc 310cutoff= 35i45697ff145616x5616x56164017 1 734 9768s017 1 734 per task)302255t9768fnc 320cutoff= 35i45697ff145616x5616x56164017 1 733 9768s017 1 733 per task)302255t9768fnc 330cutoff= 35i45697ff145616x5616x56164017 1 726 9768s017 1 726 per task)302255t9768fnc 340cutoff= 35i45697ff145616x5616x56164017 1 750 9768s017 1 750 per task)302255t9768fnc 350cutoff= 35i45697ff145616x5616x56164017 1 729 9768s017 1 729 per task)302255t9768fnc 360cutoff= 35i45697ff145616x5616x56164017 1 750 9768s017 1 750 per task)302255t9768fnc 370cutoff= 35i45697ff145616x5616x56164017 1 726 9768s017 1 726 per task)302255t9768fnc 380cutoff= 35i45697ff145616x5616x56164017 1 733 9768s017 1 733 per task)302255t9768fnc 390cutoff= 35i45697ff145616x5616x56164017 1 734 9768s017 1 734 per task)302255t9768fnc 400cutoff= 35i45697ff145616x5616x56164017 1 729 9768s017 1 729 per task)302255t9768fnc 410cutoff= 35i45697ff145616x5616x56164017 1 737 9768s017 1 737 per task)302255t9768fnc 420cutoff= 35i45697ff145616x5616x56164017 1 750 9768s017 1 750 per task)302255t9768fnc 430cutoff= 35i45697ff145616x5616x56164017 1 734 9768s017 1 734 per task)302255t9768fnc 440cutoff= 35i45697ff145616x5616x56164017 1 750 9768s017 1 750 per task)302255t9768fnc 450cutoff= 35i45697ff145616x5616x56164017 1 737 9768s017 1 737 per task)302255t9768fnc 460cutoff= 35i45697ff145616x5616x56164017 1 737 9768s017 1 737 per task)302255t9768fnc 470cutoff= 35i45697ff145616x5616x56164017 1 729 9768s017 1 729 per task)302255t9768fnc 480cutoff= 35i45697ff145616x5616x56164017 1 729 9768s017 1 729 per task)302255t9768fnc 490cutoff= 35i45697ff145616x5616x56164017 1 737 9768s017 1 737 per task)302255t9768fnc 500cutoff= 35i45697ff145616x5616x56164017 1 736 9768s017 1 736 per task)302255t9768fnc 510cutoff= 35i45697ff145616x5616x56164017 1 749 9768s017 1 749 per task)302255t9768fnc 520cutoff= 35i45697ff145616x5616x56164017 1 750 9768s017 1 750 per task)302255t9768fnc 530cutoff= 35i45697ff145616x5616x56164017 1 745 9768s017 1 745 per task)302255t9768fnc 540cutoff= 35i45697ff145616x5616x56164017 1 729 9768s017 1 729 per task)302255t9768fnc 550cutoff= 35i45697ff145616x5616x56164017 1 736 9768s017 1 736 per task)302255t9768fnc 560cutoff= 35i45697ff145616x5616x56164017 1 750 9768s017 1 750 per task)302255t9768fnc 570cutoff= 35i45697ff145616x5616x56164017 1 726 9768s017 1 726 per task)302255t9768fnc 580cutoff= 35i45697ff145616x5616x56164017 1 733 9768s017 1 733 per task)302255t9768fnc 590cutoff= 35i45697ff145616x5616x56164017 1 734 9768s017 1 734 per task)302255t9768fnc 600cutoff= 35i45697ff145616x5616x56164017 1 729 9768s017 1 729 per task)302255t9768fnc 610cutoff= 35i45697ff145616x5616x56164017 1 745 9768s017 1 745 per task)302255t9768fnc 620cutoff= 35i45697ff145616x5616x56164017 1 733 9768s017 1 733 per task)302255t9768fnc 630cutoff= 35i45697ff145616x5616x56164017 1 725 9768s017 1 725 per task)3 technieecup===9 569i:cus5155t1413dict=us51555.80s5155ficticioussmass0 0456666.-cus5155tolerance=.100.s66 (=== S7) 0.100.s66 (densit7)302255tmaximum itera2907i =us5114569(s5114 in== 51145 out= 5) = === S71cis, e*s, = 8cus5155,765OOOOOOOO d implem0nt5956)n lmbfgs itera2907 cuuuuu81935ITERATION 7:l4u319i OOOOOOOOOOOOOOOO 13putus51iters,,,,,,,,,,,E== S7130000 00DeltaE0000 00DeltaRhoucus51=69 Output coorrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrcus515510 0-a13609565518.002 0-a1330677s67 20u55530 06cus515520 0-a13609565519.002 0-a1847177s68 20u520755021-cus***5tolerance ok.us51itera2907 ter60022ed.cuuuuu81935ITERATION END31999i OOOOOOOOOO2OOOOO 13put8cus5155,765OOOOOOOOOOOOO usummary of4results cu numb69 of4electr, i:54.72 up0 0174.O 45697down0 0174.O 4569(reecuspace) === S71300Conta13609565519.002 40173y-57023 k1/s, ) 0,b3203012520y9non-l1364192198.00174017dy-34100.000/electr, ) 1225163 === S71300Con -l9559.06528.00607 410u523966 k2/electr, ) exc-corr === S71300Conta13586280637.00174017-a180657 k2/electr, ) 1285792 === S71300Conta13290245879.002 40173y-64512 k1/s, ) K.S. kinetic === S71Con -l8242118453.00174017dy-20600.004/electr, ) K.S. V_l === S71300Conta13550209937.002 40173y-38757 k4/electr, ) K.S. V_nl === S71300Conta13028815760.00607 41e6 457207s61/electr, ) K.S. V_H225 === S7139non-l1911977306.00174017dy-47790occ3/electr, ) K.S. V_xc === S71300Conta14675881694.00174017-a111690 k4/electr, ) K.S. V_so === S71300Con -l0000000000.00607 410u500000.006/electr, ) Vi41i2 Coefficierpo0Conta12228769630.004c77353l14565 24040082.30>005 >0) Vi Coeffici6nt 80021444011E+-5014569768is, egy-446 12527-68-1.0>, ki0 5t22941168501 egy, 223e55 0 4045073loui0 5t91000 k 901277396046669 k 532311fic54534605is56 1799994l10956582 k 532311fic54534725i81k 85174l1798736016.i04358>0173203048.77 k 89999-a13341320.00607 930>053203014.844111277353l14565 24040082.30>005 9411 25is1341389214553 0021444011E+-5014569768is, egy-446 12527-68-1.0>, ki0 5t229411685014569768i25323 6 :460320,b3203012520 k 3289058l14583713.00607 419145i0 5416.68 k 89999 6 :89746.009 4017509554534605is56 1799994l11777443.00607 944.,370 5416.68 k 89999-c=1. 6651.00607 930>9 k 94i3553 k 977353l14565 24040082.30>005 534625is k 145670600000 -0021444011E+-5014569768is, egy-446 12527-68-1.0>, ki0 5t22941168is, egy, 14607 6 484761loui0 5417 64 5 538ococc21.9455.00607 4154645203014.84411125 occ=28075 1s,14560854643203014.24 5 538oco c1560632.00607 944.2470 5416.68 k 89999-c=798262146.i04353901u54534605is56 1777353l14565 24040082.30>005 534625is k 7983166521253 0021444011E+-5014569768is, egy-446 12527-68-1.0>, ki0 5t22941168is,615gy, 14607 6 492061loui0 5417 64 5 538ococc29018011s,145608548064534605is56 1799994l11750864.00607 944.7 k 94i3553 k 90127 6 649820.6.i043589 5370 5416.68 k 899994l134794987s64082. 0>0470 5416.68 k 877353l14565 24040082.30>005 030225is-c2343162k 798-269021444011E+-5014569768is, egy-s, 12527-68-1.0>, ki0 5t22941168is,922gy, 14607 6 :460150,b3203013p20 5 538oco c3593595.00607 4191779203014.84411125 occ=23e91181s,14560854263203048.77 k 899994l1507827316.i043589 0854534605is56 179999cc=55653887s64082.30>4870 5416.68 k 877353l14565 24040082.30>005 030225is-c21.66269021253 0021444011E+-5014569768is, egy-446 12527-68-1.0>, ki0 5t22941168501 egy, 1460745 :460320,b3203012520 k 3289058l14583743.00607 419145i0 5416.68 k 89999 6 :89727-3 3419028.9554534605is56 1799994l11777440.00607 944.,370 5416.68 k 89999-c=1. 6657.00607 930>9 k 94i3553 k 977353l14565 24040082.30>005 534625is k 145671200000 -0021444011E+-5014569768is, egy-446 12527-68-1.0>, ki0 5t22941168501 egy, 223e5501 4847880140241113p29411125 occ=4585192 k 532311f6654534725i81k 85174l1279509 1s,145608546064534605is56 1799994l12456970.00 456556>0864534605is56 179999-l11853560 k22680-5i44 k 94i3553 k 977353l14565 24040082.30>005 534625is k 185361350000 -0021444011E+-5014569768is, egy-s, 12527-68-1.0>, ki0 5t22941168is, egy, 14607 6 4920320,b3203012520 k 3289058l14581817.00607 41914554534605is56 1799994l1 :89161-3 3419028.953203014.24 5 538oco c1779015.00607 944.,454534725i81k 8517-c=1. 5997.00607 930>9 54534605is56 1777353l14565 24040082.30>005 534625is k 145671c21.6-269021444011E+-5014569768i2, egy-s, 12527-68-1.0>, ki0 5t22941168is, egy, 1460745 :46061loui0 5417 64 5 538ococc2646007.00607 4154203203014.24 5 538oco c1928627.00607 415124i0 5416.68 k 89999 6 1:89607.00607 41315014569741930k 645958l134170257s64082.3-l9.3203014.844111277353l14565 24040082.30>0051030225is-c21.6-269021253 0021444011E+--014569768i2, egy-s, 12527-68-1.0>, ki0 5t22941168is, egy, 1460745 901661loui0 5417 64 5 538ococc2646103.00607 4154203203014.24 5 538oco c1928.0 00607 415124i0 5416.68 k 89999 6 1:90873.00607 4131513203048.77 k 89999-a134308917s64082.3-l9. k 94i3553 k 977353l14565 24040082.30>0051030225is-c23431622221253 0021444011E+-5014569768is, egy-446 12527-68-1.0>, ki0 5t22941168501 egy, 223e5501 409461loui0 5417 64 5 538ococc21.9493.00607 4154645203014.84411125 occ=2807580.009 401754643203014.24 5 538oco c15606011s,1456084.2470 5416.68 k 89999-c=79827987s64082.3901u54534605is56 1777353l14565 24040082.30>0051534625is k 7983347221253 0021444011E+-5014569768is, egy-446 12527-68-1.0>, ki0 5t22941168501 egy, 24569768i24920320,b3203012520 k 3289058l14581829.00607 41914554534605is56 1799994l1 :89130.00607 418.953203014.24 5 538oco c1779034.00607 944.,454534725i81k 8517-c=1. 2128.00607 930>9 54534605is56 1777353l14565 24040082.30>0051534625is k 145670600000 -0021444011E+-5014569768is, egy-446 12527-68-1.0>, ki0 5t229411685014569768is, egy- :46061loui0 5417 64 5 538ococc0955153 k 532311f05i0 5416.68 k 89999 6 0954770.00 456511f0564534605is56 1799994l1799894316.i04358>01770 5416.68 k 89999-c=1339953.00607 930>04i0 54-8000 k 977353l14565 24040082.30>0051534625is k 7983166521253 0021444011E+-5014569768is, egy-446 12527-68-1.0>, ki0 5t22941168-01 egy-2. egy, 9016150,b3203013p20 5 538oco c3592116.00607 4191775203014.84411125 occ=2667997.00607 4154263203014.24 5 538oco c5076995029i043589 0854534605is56 179999cc=55445597s64082.30>4810 54-8000 k 977353l14565 24040082.30>0051030225is-c2343162k 798-269021444011E+-5014569768is, e-y-446 12527-68-1.0>, ki0 5t22941168501 egy, 223e55e6 900061loui0 5417 64 5 538ococc2900096.00607 41548954534605is56 1799994l11751627.00607 414.7 64534605is56 1799994l1 6446 5.6.i043589 535203014.84411125 occ=34958397s64082. 0>0510 54-8000 k 977353l14565 24040082.30>0051030225is-c21.66269021253 0021444011E+-50145697-8is, egy-446 12527-68-1.0>, ki0 5t22941168501 egy, 223e5501 901761loui0 5417 64 5 538ococc2901839.00607 41548964534605is56 1799994l11750865.00607 414.7 k 94i3553 k 90127 6 649670.6.i043589 5370 5416.68 k 899994l134792117s64082. 0>0470 5416.68 k 877353l14565 24040082.30>0051534625is k 145671200000 -0021444011E+-50145697-8is, egy-446 12527-68-1.0>, ki0 5t22941168501 egy, 223e5501 :46061loui0 5417 64 5 538ococc2646041.00607 4154203203014.24 5 538oco c1928649.00607 415124i0 5416.68 k 89999 6 1:89620.00607 91315014569741930k 645958l134179857s64082.3-l9.3203014.844111277353l14565 24040082.30>0051534625is k 185361350000 -0021444011E+-50145697-8is, egy-446 12527-68-1.0>, ki0 5t2294116850115egy-2.25323e6 4920150,b3203013p20 5 538oco c3592097.00607 4191775203014.84411125 occ=2668019.00607 4154263203014.24 5 538oco c5077109029i043589 0854534605is56 179999cc=5544131.s64082.30>4810 54-8000 k 977353l14565 24040082.30>0051534625is k 145671c21.6-269021444011E+-5014569768is, e-y-446 12527-68-1.0>, ki0 5t22941168501 egy-2.25323e6 4925150,b3203013p20 5 538oco c3592646.00607 41917764534605is56 1799994l12667731.00607 4154259203014.84411125 occ=5080727-29i043589 083203048.77 k 89999-a15548590.s64082.30>4830 54-8000 k 977353l14565 24040082.30>0052030225is-c21.6-269021253 0021444011E+-5014569768is, e-y-446 12527-68-1.0>, ki0 5t22941168501 egy, 223e5501 :80061loui0 5417 64 5 538ococc2646082.00607 4154203203014.24 5 538oco c1928503.00607 415124i0 5416.68 k 89999 6 1:90860.00607 4131513203048.77 k 89999-a134305117s64082.3-l9.30 54-8000 k 977353l14565 24040082.30>0052030225is-c23431622221253 0021444011E+-501456975014569768is, 12527-68-1.0>, ki0 5t22941168501922gy- 14607 6 :460150,b3203013p20 5 538oco c3593620.00607 9191779203014.84411125 occ=23e9090.00607 4154263203048.77 k 899994l1507821416.i043589 0854534605is56 179999cc=55653987s64082.30>4870 5416.68 k 877353l14565 24040082.30>0052534625is k 7983347221253 0021444011E+-501456975014569768is, 12527-68-1.0>, ki0 5t22941168501 egy- 14607 6 492061loui0 5417 64 5 538ococc2646119.00607 41542054534725i81k 85174l11928.29.00607 415124i0 5416.68 k 89999 6 1:90877.00607 4131513203048.77 k 89999-a134308517s64082.3-l9. k 94i3553 k 977353l14565 24040082.30>0052534625is k 145670600000 -0021444011E+-5014569768is, e-y-446 12527-68-1.0>, ki0 5t22941168-l1 egy, 14607e6 900061loui0 5417 64 5 538ococc2900086.00607 41548954534605is56 1799994l11751614.00607 414.7 64534605is56 1799994l1 644372.6.i043589 535203014.84411125 occ=34958447s64082. 0>0510 54-8000 k 977353l14565 24040082.30>0052534625is k 7983166521253 0021444011E+-68i2, egy-s, e-y-446 12527-68-1.0>, ki0 5t229411685014569768i2532301 :80061loui0 5417 64 5 538ococc2646092.00607 4154203203014.24 5 538oco c192849 00607 415124i0 5416.68 k 89999 6 1:90864.00607 4131513203048.77 k 89999-a134303917s64082.3-l9.30 54-8000 k 977353l14565 24040082.30>0052030225is-c2343162k 798-269021444011E+-5014569768is, e-y-446 12527-68-1.0>, ki0 5t22941168501 egy-2.25323e6 4934150,b3203013p20 5 538oco c3593500.00607 419177i0 5416.68 k 89999 6 23e92081s,14560854263203048.77 k 899994l1507842016.i043589 0854534605is56 179999cc=5565295029i043530>4870 5416.68 k 877353l14565 24040082.30>0052030225is-c21.66269021253 0021444011E+-5014569768i4569768is, 12527-68-1.0>, ki0 5t22941168501 egy-2.25323e6 5324320,b3203012520 k 3289058l14583611.00607 41914570 5416.68 k 899994l13:897981s,1456088.9554534605is56 1799994l11777467.00607 414.,370 5416.68 k 89999-c=1. 6633.00607 930>9 k 94i3553 k 977353l14565 24040082.30>0052534625is k 145671200000 -0021444011E+-5014569768i4569768is, 12527-68-1.0>, ki0 5t229411685014569768i25323 8i456> cu0140241113p29411125 occ=45852981s,1456011f6654534725i81k 85174l12794975.00607 41546064534605is56 1799994l12456952.00607 416>0864534605is56 179999-l11853576.00607 4-5i44 k 94i3553 k 977353l14565 24040082.30>0052534625is k 185361350000 -0021444011E+-5014569768i4569768is, 12527-68-1.0>, ki0 5t22941168is, egy, 14607 6 5324320,b3203012520 k 3289058l14581852.00607 4191453203048.77 k 899994l1 :89155.00607 418.953203014.24 5 538oco c1779006.00607 414.,454534725i81k 8517-c=1. 2139.00607 430>9 54534605is56 1777353l14565 24040082.30>0052534625is k 145671c21.6-269021444011E+-5014569768i4569768is, 12527-68-1.0>, ki0 5t22941168is, egy, 223e5501 :4 961loui0 5417 64 5 538ococc2646031.00607 4154203203014.24 5 538oco c1928676.00607 415124i0 5416.68 k 89999 6 1:897081s,14560831513203014.24 5 538oc8l13418426.s64082.3-l9.3203014.844111277353l14565 24040082.30>0053030225is-c21.6-269021253 0021444011E+--014569768i4569768is, 12527-68-1.0>, ki0 5t22941168is,922gy, 14607 6 :46061loui0 5417 64 5 538ococc2646141.00607 41542054534725i81k 85174l11928.16.00607 415124i0 5416.68 k 89999 6 1:90891700607 4131513203048.77 k 89999-a134303967s64082.3-l9.30 54-8000 k 977353l14565 24040082.30>0053030225is-c23431622221253 0021444011E+-5014569768i2569768is, 12527-68-1.0>, ki0 5t22941168501 egy, 1460745 00920cu0140241113p29411125 occ=45852731s,1456011f6654534725i81k 85174l1279500 1s,145608546064534605is56 1799994l12456958.00607 416>0864534605is56 179999-l11853575.00607 4-5i44 k 94i3553 k 977353l14565 24040082.30>0053534625is k 7983347221253 0021444011E+-5014569768i2569768is, 12527-68-1.0>, ki0 5t22941168501 egy, 223e5501 5324cu0140241113p29411125 occ=45335391s,145601214564534605is56 1799994l145334631s,145601214564534605is56 1799994l13222804.00607 418.773203014.24 5 538oc8l12529304.00607 4-6.8830 54-8000 k 977353l14565 24040082.30>0053534625is k 145670600000 -0021444011E+-5014569768i2569768is, 12527-68-1.0>, ki0 5t22941168is, egy, 14607 6 :4 961loui0 5417 64 5 538ococc3906458.00607 41s, .3203014.844111238ococc382 :48.00607 41s,40 k 94i3553 k 90127 6 3821845.00607 41s,403203014.24 5 538oc8l12396042.00607 4-6.55i0 5416.68 k 877353l14565 24040082.30>0053534625is k 7983166521253 0021444011E+-5014569768i2569768is, 12527-68-1.0>, ki0 5t22941168is, egy, 1460745 :460320,b3203012520 k 3289058l14582941.00607 41914564534605is56 1799994l132898151s,1456088.9554534605is56 1799994l11777679.00607 414.,370 5416.68 k 89999-c=1. 5735.00607 430>9 10 54-8000 k 977353l14565 24040082.30>0053030225is-c2343162k 798-269021444011E+-5014569750145697-8is, 12527-68-1.0>, ki0 5t22941168501 egy, 223e5501 4092150,b3203013p20 5 538oco c3592772.00607 41917770 5416.68 k 89999, 1467692.00607 4154259203014.84411125 occ=5080513029i043589 0854534605is56 179999cc=5549293.s64082.30>4830 54-8000 k 977353l14565 24040082.30>0053030225is-c21.66269021253 0021444011E+-5014569768i0569768is, 12527-68-1.0>, ki0 5t22941168501 egy, 1460745 4324320,b3203012520 k 3289058l14581857.00607 4191453203048.77 k 899994l1 :89125.00607 418.953203014.24 5 538oco c1779027.00607 414.,454534725i81k 8517-c=1. 2143.00607 430>9 54534605is56 1777353l14565 24040082.30>0053534625is k 145671200000 -0021444011E+-5014569768i0569768is, 12527-68-1.0>, ki0 5t22941168501 egy, 1460745 4045061loui0 5417 64 5 538ococc3906429.00607 41s, .3203014.844111238ococc382 :95.00607 41s,40 k 94i3553 k 90127 6 3821853.00607 91s,403203014.24 5 538oc8l12396047.00607 4-6.55i0 5416.68 k 877353l14565 24040082.30>0053534625is k 185361350000 -0021444011E+-5014569768i0569768is, 12527-68-1.0>, ki0 5t229411685014569768i0569768i :460320,b3203012520 k 3289058l145324511s,1456012145 k 94i3553 k 90127 6 4532432.00607 9121453203048.77 k 899994l1 :24i06.00607 418.775203014.84411125 o8l12529000.00607 4-6.8854534605is56 1777353l14565 24040082.30>0053534625is k 145671c21.6-269021444011E+-5014569768i05697-8is, 12527-68-1.0>, ki0 5t22941168501 egy, 1344556 4092cu0140241113p29411125 occ=45848881s,1456011f663203014.844111238ococc27958361s,1456085460i0 5416.68 k 89999 6 2. 2578.00607 416>085203014.84411125 o8l11852950 k22680-5i4454534605is56 1777353l14565 24040082.30>0054030225is-c21.6-269021253 0021444011E+-5014569768i05697-8is, 12527-68-1.0>, ki0 5t22941168501 egy-2.25323e6 4920150,b3203013p20 5 538oco c3592147.00607 4191775203014.84411125 occ=26680481s,14560854263203014.24 5 538oco c5076926.s64082.89 0854534605is56 179999cc=5544637.s64082.30>4810 54-8000 k 977353l14565 24040082.30>0054030225is-c23431622221253 0021444011E+-501456975012569768is, 12527-68-1.0>, ki0 5t22941168501 egy, 223e5501 :4 961loui0 5417 64 5 538ococc2646021.00607 4154203203014.24 5 538oco c1928685.00607 415124i0 5416.68 k 89999 6 1:89700.00607 91315014569741930k 645958l13418547.s64082.3-l9.3203014.844111277353l14565 24040082.30>0054534625is k 7983347221253 0021444011E+-501456975012569768is, 12527-68-1.0>, ki0 5t22941168501 egy- 1460745 :460320,b3203012520 k 3289058l14582978.00607 41914564534605is56 1799994l132897951s,1456088.9554534605is56 1799994l11777674.00607 414.,370 5416.68 k 89999-c=1. 5753.00607 930>9 10 54-8000 k 977353l14565 24040082.30>0054534625is k 145670600000 -0021444011E+-5014569768i25697-8is, 12527-68-1.0>, ki0 5t22941168is, egy, 14607-1 4847880140241113p29411125 occ=4584869 k 532311f663203014.844111238ococc27958481s,1456085460i0 5416.68 k 89999 6 2. 2591.00607 416>085203014.84411125 o8l11852960 k22680-5i4454534605is56 1777353l14565 24040082.30>0054534625is k 7983166521253 0021444011E+-68i2, egy-45697-8is, 12527-68-1.0>, ki0 5t22941168501 egy-2.25323e6 4920320,b3203012520 k 3289058l14582810.00607 4191455203014.84411125 occ=3289872.00607 418.9554534605is56 1799994l11777711.00607 414.,370 5416.68 k 89999-c=1. 5683.00607 930>9 10 54-8000 k 977353l14565 24040082.30>0054030225is-c2343162k 798-269021444011E+-5014569768i45697-8is, 12527-68-1.0>, ki0 5t22941168501 egy, 223e5501 :46061loui0 5417 64 5 538ococc2646085.00607 4154203203014.24 5 538oco c1928599.00607 415124i0 5416.68 k 89999 6 1:89620.00607 91315014569741930k 645958l13417351.s64082.3-l9.3203014.844111277353l14565 24040082.30>0054030225is-c21.66269021253 0021444011E+-50145697-8i4569768is, 12527-68-1.0>, ki0 5t22941168501922gy- 14607 6 :46061loui0 5417 64 5 538ococc26461481s,145608542054534725i81k 85174l11928.011s,1456085.2470 5416.68 k 89999 6 1:90891700607 4131513203048.77 k 89999-a134304787s64082.3-l9.30 54-8000 k 977353l14565 24040082.30>0054534625is k 145671200000 -0021444011E+-5014569768i45697-8is, 12527-68-1.0>, ki0 5t22941168is, egy, 223e5556 4847150,b3203013p20 5 538oco c3592808.00607 41917770 5416.68 k 89999, 14676761s,14560854259203014.84411125 occ=5080439029i043589 0854534605is56 179999cc=5549445.s64082.30>4830 54-8000 k 977353l14565 24040082.30>0054534625is k 185361350000 -0021444011E+-5014569768i45697-8is, 12527-68-1.0>, ki0 5t22941168is, egy, 14607e6 4920150,b3203013p20 5 538oco c3592135.00607 4191775203014.84411125 occ=2668082.00607 4154263203014.24 5 538oco c5077028.s64082.89 0854534605is56 179999cc=5544885.s64082.30>4810 54-8000 k 977353l14565 24040082.30>0054534625is k 145671c21.6-269021444011E+-5014569768i45697-8is, 12527-68-1.0>, ki0 5t229411685014569768i2532301 :46061loui0 5417 64 5 538ococc2646079.00607 4154203203014.24 5 538oco c1928611.00607 415124i0 5416.68 k 89999 6 1:89642.00607 41315014569741930k 645958l13417491.s64082.3-l9.3203014.844111277353l14565 24040082.30>0055030225is-c21.6-269021253 0021444011E+-5014569768i45697-8is, 12527-68-1.0>, ki0 5t22941168501 egy, 223e5501 901661loui0 5417 64 5 538ococc2901665.00607 41548964534605is56 1799994l11750866.00607 414.7 k 94i3553 k 90127 6 650456.6.i043589 53i0 5416.68 k 89999 6 4i05507s64082. 0>0470 5416.68 k 877353l14565 24040082.30>0055>0) Vi Coeffici6nt 80021444011E+-5014569768is, egy-0, 12527-68-1.0>, ki0 5t22941168501 egy, 223e5501 4092cu0140241113p29411125 occ=21.9317.00607 4154645203014.84411125 occ=28075681s,14560854643203014.24 5 538oco c1560728.00607 414.2470 5416.68 k 89999-c=79820697s64082.3901u54534605is56 1777353l14565 24040082.30>00559411 25is1341389214553 0021444011E+-5014569768is, egy-0, 12527-68-1.0>, ki0 5t229411685014569768i2532301 :460320,b3203012520 k 3289058l14581826.00607 41914554534605is56 1799994l1 :89259.00607 418.9554534725i81k 85174l11778934.00607 944.,454534725i81k 8517-c=1. 2123.00607 930>9 54534605is56 1777353l14565 24040082.30>0055534625is k 145670600000 -0021444011E+-5014569768is, egy-0, 12527-68-1.0>, ki0 5t22941168is, egy, 14607e6 4045073loui0 5t91000 k 901277396045152 k 532311fi5i0 5416.68 k 89999 6 0954917.00607 411fi570 5416.68 k 89999, 7998432.6.i04358>01770 5416.68 k 89999-c=13s, 11.00607 930>04i0 54-8000 k 977353l14565 24040082.30>0055534625is k 7983166521253 0021444011E+-5014569768is, egy-0, 12527-68-1.0>, ki0 5t22941168is, egy-2.25323e6 4919150,b3203013p20 5 538oco c3592082.00607 4191775203014.84411125 occ=26681481s,14560854263203014.24 5 538oco c5077426.s64082.89 0854534605is56 179999cc=554 :45.s64082.30>4810 54-8000 k 977353l14565 24040082.30>0055030225is-c2343162k 798-269021444011E+-50145697501s, egy-0, 12527-68-1.0>, ki0 5t22941168501922gy- 14607 6 0092061loui0 5417 64 5 538ococc29000711s,145608548054534605is56 1799994l11751564.00607 414.7 64534605is56 1799994l1 641451.s64082.89 535203014.84411125 occ=34956987s64082. 0>0510 54-8000 k 977353l14565 24040082.30>0055030225is-c21.66269021253 0021444011E+-5014569768is, egy-0, 12527-68-1.0>, ki0 5t22941168501 egy, 223e5501 :460320,b3203012520 k 3289058l14581819.00607 41914554534605is56 1799994l1 :89260.00607 418.9554534725i81k 85174l11778935.00607 944.,454534725i81k 8517-c=1. 5992.00607 930>9 54534605is56 1777353l14565 24040082.30>0055534625is k 145671200000 -0021444011E+-5014569768is, egy-0, 12527-68-1.0>, ki0 5t22941168501 egy-2.25323e6 4045061loui0 5417 64 5 538ococc3906547.00607 41s, .3203014.844111238ococc382 148.00607 41s,403203048.77 k 899994l1 821845.00607 41s,403203014.24 5 538oc8l12396027.00607 4-6.55i0 5416.68 k 877353l14565 24040082.30>0055534625is k 185361350000 -0021444011E+-5014569768is, egy-0, 12527-68-1.0>, ki0 5t22941168is, egy, 223e55-1 4324320,b3203012520 k 3289058l14532558.00607 412145 k 94i3553 k 90127 6 45324151s,14560121453203048.77 k 899994l1 :24719.00607 418.775203014.84411125 o8l12529014.00607 4-6.8854534605is56 1777353l14565 24040082.30>0055534625is k 145671c21.6-269021444011E+-50145697-8is, egy-0, 12527-68-1.0>, ki0 5t22941168501 egy- 1460745 0092061loui0 5417 64 5 538ococc4584812 k 532311f663203014.844111238ococc2795877.00607 415460i0 5416.68 k 89999 6 2. 2634.00607 946>085203014.84411125 o8l11853004.00607 4-5i4454534605is56 1777353l14565 24040082.30>0056030225is-c21.6-269021253 0021444011E+-50145697-8is, egy-0, 12527-68-1.0>, ki0 5t22941168501 egy-2.25323e6 4919150,b3203013p20 5 538oco c3592075.00607 4191775203014.84411125 occ=26681361s,14560854263203014.24 5 538oco c5077445029i043589 0854534605is56 179999cc=5543119.s64082.30>4810 54-8000 k 977353l14565 24040082.30>0056030225is-c23431622221253 0021444011E+-5014569768is, egy-0, 12527-68-1.0>, ki0 5t22941168501 egy-2.25323e6 4045073loui0 5t91000 k 901277396045162 k 532311fi5i0 5416.68 k 89999 6 0954879.00607 411fi570 5416.68 k 89999, 79985597s64082.8>01770 5416.68 k 89999-c=1339999.00607 930>04i0 54-8000 k 977353l14565 24040082.30>0056534625is k 7983347221253 0021444011E+-5014569768is, egy-0, 12527-68-1.0>, ki0 5t22941168501 egy, 225323e6 4324320,b3203012520 k 3289058l14532540.00607 912145 k 94i3553 k 90127 6 45324161s,14560121453203048.77 k 899994l1 :24736.00607 418.775203014.84411125 o8l12529011.00607 936.8854534605is56 1777353l14565 24040082.30>0056534625is k 145670608000 -0021444011E+-5014569768is, egy-0, 12527-68-1.0>, ki0 5t229411685014569768is, egy-0, 4320,b3203012520 k 3289058l150261391s,1456010>0770 5416.68 k 89999, 50260711s,1456010>0770 5416.68 k 89999, 5025953 k 532310>0764534605is56 179999-l12942597.00607 4-8fi570 5416.68 k 8 T BAND === S7130Conta13609565519.002 === S.72 Conta60022907 cu =us5y-0, .0060 t22941us5y-0, .0060 Writing Crys lographic Inform22907 File:./perm5/diamondfcc555.opt.cif7999- cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm5/diamondfcc.movecs == Timing c cput141372 seconds799prologu3 39non-l168838.001 5tma72 loop 39non-l113153 k1 5tepilogu3 39non-l350911.006 39non-l317082.001 5tcput141/dict9non-l435203.s640000000(00000026 eval e*s, s,00000011 linesearches) T1413dperpodoing 3333dict 5tFFTs 9non-l734161-s6400c=282370.6.5346dot products 9non-l186635.0060n-l7178257s65346geodesic 9non-l180979.0060501 960727s65346ffm_dgemm 9non-l .006on-l .006346fmf_dgemm 9non-l .006on-l .006346m_diag, ize 9non-l .006on-l .00634699- m_tredq 9non-l .006on-l .00634699- m_getdiags 9non-l .006on-l .00634699- m_tqliq 9non-l .006on-l .00634699- m_s ksrt 9non-l .006on-l .006346exchange corre e*s, 9non-l888946-s6400c=3419027s65346loeecupseudopoterpials 9non-l1459127s6394l1 61201-s60302non-loeecupseudopoterpials 9non-l689406-s6400c=2651567s653461225163 poterpials 9non-l:24710.6.5on-l8642677s653461285792 82.eracts, 9non-l:80714.6.5on-l1079677s65346structure factors 9non-l382066.6.5on-l1469487s65346phase factors 9non-l .006on-l .006346masking and packing 9non-l730553-s6400c=2809827s65346queu3 fft 9non-l 64944.006on-l404286-s64346queu3 fft (se41i2) 9non-l327049.00605011257887s64346queu3 fft (message passing)9non-l:111711s,14n-l8121947s65346HFX poterpial 9non-l .006on-l .006346qmmm LJ 9non-l .006on-l .006346qmmm residual Q 9non-l .006on-l .0063489999,81935JOB COMPLET3199999i OOOOOOOOOO2OOOOO 13put Line search:489999,dict=u 50 grad=-8f5Ds66 hess=8>08Ds64 === S70 017-11f095655 mode=bracketu new,dict=u 02 00000000000000000predicted === S70 017-11f09572 8 rrrrrrrrcus51555555Sict052030225 rrrrrrrrcu , ki0 5t2294444444444444444Geometry "geometry" -> "geometry" ki0 5t2294444444444444444rrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrcu Output coord0022es372 angstroms (seece by589 8897259.0 convert a.u.) , kiNos,,,,,,,Tag C122ge X44444444444444Y44444444444444Z 4rrrr4rrrrrrrrrrrrrrrr rrrrrrrrrr rrrrrrrrrrrrrr rrrrrrrrrrrrrr rrrrrrrrrrrrrr ki0 1 Ct22944444444444444446l 44444y-0, 44444y-0, 44444y-0, ki0 2 Ct22944444444444444446l 44444y-7223236944444112511456144444y-51076080 , ki0 5tLattice P===9 569i, ki0 5trrrrrrrrrrrrrrrrrru , ki0 5tlattice vectors 72 angstroms (seece by589 8897259.0 convert a.u.) , kiiiiia111685>014607411251444y-0,1 2402255ta21168501451685>0501444y-0,1 2402255ta31168501 23074112514442i445 2402255ta=us51555>05014b=s51555>05014c=us51555>0501402255talpha=0555.960 beta=0555.959 gamma=0555.960402255tomega=us5111f1 , kiiiiireciproeeculattice vectors 72 a.u. , kiiiiib1116859 5365501 98444y-0, 2402255tb2116850145697611450444y-0, 2402255tb31168is,54368is,54368611629 240402255tAtomic Mass, ki0 5trrrrrrrrrrru , ki0 5tCt2294444444444444121 k , ki0 5t2294********************************************************** ki0 5t2294*t2294444444444444444444444444444444444444444444444444444* ki0 5t2294*t229444444444444444NWPW BAND Cis, e*s, 444444444444444* ki0 5t2294*t2294444444444444444444444444444444444444444444444444444* ki0 5t2294*t2[(d implem0nt5956)/Stiefel6manifold implemerpe*s, )]44* ki0 5t2294*t2294444444444444444444444444444444444444444444444444444* ki0 5t2294*t22222222[iNorthWest C1emistry implemerpe*s, ]444444444* ki0 5t2294*t2222222244444444444444444444444444444444444444444444444* ki0 5t2294*t222222222222222verss, #1f10444y1/31/639444444444444444* ki0 5t2294*t2222222222222224444444444444444444444444444444444444444* ki0 5t2294*t2Aupseudopoterpial plane-9768 band structure program444* ki0 5t2294*t2with7353l14565 2404sampling for optimizing crys s,0* ki0 5t2294*t2slabs,0and polymers.00Developlemby5Eric J. Bylaska4444* ki0 5t2294*t2, Edoardo Apra,0and Patrick Nicholss,,,,,,,,,,,4444444* ki0 5t2294*t2222222222222224444444444444444444444444444444444444444* ki0 5t2294********************************************************** ki0 581935JOB 7:l4u319999999i OOOOOOOOOO2OOOOO 13put 72put data cu353l1ioun Z2404Vectors do not match! , kpseudopoterpial is not correctly form22ted: C.cpp222224444444444444444444444444444444444444444 , kpseudopoterpial is not correctly form22tedrrrbaemb53l1ioun 240: C.cpp222224444444444444444444444444444444444444444 , kG=== 22ed form22ted_filename: ./perm5/C.cpp 5Error reading psi - baemunitcell 99- Ignored if th3 fol14wing p===9 569 is set 99- set nwpw:psi_nolattice .true. 5Error reading psi - baemunitcell 99- Ignored if th3 fol14wing p===9 569 is set 99- set nwpw:psi_nolattice .true. 5Error reading psi - baemunitcell 99- Ignored if th3 fol14wing p===9 569 is set 99- set nwpw:psi_nolattice .true. 72put psi filename:./perm5/diamondfcc.movecs , kFixed i, posi*s, s30>0014444534 numb69 of4proeessors used:444444444444444534proeessor grid44444444444:>0014x>0014x>00534p===llel6mapping :444444444hilb69t op*s, s3402255tboundary condi*s, s941uperiodic (verss, 3)302255telectr, 54.72 = restricted302255texchange-corre e*s, = PBE96 (White0and Bird) p===9 569ize*s, elemerps 72volved in th3 cludicr3402255t1:tCt2294cor3 c122ge:74.O5tlmax=2 ki0 5t2294444commerpo0 :4P===9 569ized (J.Phys.C1em., vol1145, p=ge 6966) Hamma psp ki0 5t2294444pseudpoterpial type 9non- ki0 5t2294444highest ang er4comp240nt 9non2 ki0 5t2294444loeecupoterpial used 9non2 ki0 5t2294444numb69 of4non-loeecuprojec*s, s30>04 ki0 5t2294444cutoff41us5y-8, egy-85 egy-85 c122ge:744y-0, atomic comp2si*s, 3402255C 9no2 numb69 of4electr, i:54.72 up0 0174.O 54.72 down0 0174.O (fouri69 space) numb69 of40,b3203s30>4.72 up0 0170174 54.72 down0 0170174 (fouri69 space) supercell3402255tlattice:4444a1116854.O939442.365 44y-0,1 2402255ttttttttttttta211685014526854.727 44y-0,1 2402255ttttttttttttta3116859 365 442.365 443-858 2402255treciproeec:ib1116859 53655, 225323e6 54362402255tttttttttttttb2116801 984441145044e6 54362402255tttttttttttttb311685014569768is, eg11629 24402255tlattice:4444a=6854.727 444b=s514.727 4444c=us54.727402255tttttttttalpha=0555.960 beta=0555.959 gamma=0555.960402255tvolume :444444474.6cus5155ewald summa*s, 34cut radius0 0173.O 5and 53462555555555555555555555madelung=g1179604702 mb53l14565 2403402255tnumb69 of4 24040082.s30>00653462525is k 1456334722 ks1E+-5014569768is, egy-s, >, k1168501 egy, 223e55 6 40450462525is k 1456334722 ks1E+-5014569768is, egy-446 >, k11685014569768i14607 6 :460462525is k 1456334722 ks1E+-5010569768is, egy-446 >, k1168is, egy, 14607 6 4847462525is k 1456334722 ks1E+-5014569768is, egy-446 >, k1168is, egy, 223e5501 4920462525is k 1456334722 ks1E+-5014569768is, egy-s, >, k1168is,922gy, 14607 6 :460462525is k 1456334722 ks1E+-5014569768i2, egy-446 >, k11685014669768i2460745 :460462525is k 1456334722 ks1E+-5014569768i2, egy-446 >, k11685011539768i2460745 4847462525is k 1456334722 ks1E+-5010569768i2, egy-446 >, k1168is, egy, 14607 6 4920462525is k 1456334722 ks1E+-5014569768i2, egy-446 >, k1168is, egy, 1460745 :460462525is k 1456334722 ks1E+--014569768i2, egy-446 >, k1168-s, egy, 1460745 9016462525is k 1456334722 ks1E+-5014569768i0, egy-446 >, k1168501 egy, 223e5501 4094462525is k 1456334722 ks1E+-5014569768i0, egy-446 >, k1168501 egy, 24569768i24920462525is k 1456334722 ks1E+-5010569768i0, egy-446 >, k11685010569768i0, egy- :460462525is k 1456334722 ks1E+--014569768i0, egy-446 >, k1168-01 egy, 24569768i 9016462525is k 1456334722 ks1E+-5014569768i0, e-y-446 >, k1168501 egy, 223e55-6 9000462525is k 1456334722 ks1E+-50145697-8i2, egy-446 >, k1168501 egy, 223e5501 9017462525is k 1456334722 ks1E+-50145697-8i2, egy-446 >, k1168501 egy, 223e5501 :460462525is k 1456334722 ks1E+-50105697-8i2, egy-446 >, k116850115egy-2.25323e6 4920462525is k 1456334722 ks1E+-5014569768i2, e-y-446 >, k1168501 egy-2.25323e6 4925462525is k 1456334722 ks1E+-5014569768i2, e-y-446 >, k1168501 egy, 223e5501 :450462525is k 1456334722 ks1E+-501456975014569768is, >, k1168501921gy- 14607 6 :460462525is k 1456334722 ks1E+-501456975014569768is, >, k1168501 egy- 14607 6 4920462525is k 1456334722 ks1E+-5010569768is, e-y-446 >, k1168-01 egy, 214607e6 9000462525is k 1456334722 ks1E+-5014569768is, e-y-446 >, k11685014569768i1460701 :450462525is k 1456334722 ks1E+-5014569768is, e-y-446 >, k1168501 egy-2.25323e6 4934462525is k 1456334722 ks1E+-5014569768is, e5014569>, k1168501 egy-2.25323e6 4324462525is k 1456334722 ks1E+-5014569768is, e5014569>, k11685014569768i14607 6 00920462525is k 1456334722 ks1E+-5010569768is, e5014569>, k1168is, egy, 14607 6 10847462525is k 1456334722 ks1E+-5014569768is, egy-4569>, k1168is, egy, 223e5501 :4 9462525is k 1456334722 ks1E+-5014569768is, e5014569>, k1168is,922gy, 14607 6 :460462525is k 1456334722 ks1E+-5014569768i2569768is, >, k1168501 egy, 223e55 6 00920462525is k 1456334722 ks1E+-5014569768i2569768is, >, k11685011539768i2460745 10847462525is k 1456334722 ks1E+-5010569768i2569768is, >, k1168is, egy, 14607 6 :4 9462525is k 1456334722 ks1E+-5014569768i2569768is, >, k1168is, egy, 1460745 :460462525is k 1456334722 ks1E+-50145697-0145697-8i2, >, k1168501 egy, 223e5556 4847462525is k 1456334722 ks1E+-5014569768i0569768is, >, k1168501 egy, 1460745 4847462525is k 1456334722 ks1E+-5014569768i0569768is, >, k1168501 egy, 24569768i40450462525is k 1456334722 ks1E+-5010569768i0, egy-4569>, k11685014569768i4569768i :460462525is k 1456334722 ks1E+-5014569768i05697-8i2, >, k1168501 egy, 1344556 4847462525is k 1456334722 ks1E+-5014569768i05697-8i2, >, k1168501 egy-2.25323e6 4920462525is k 1456334722 ks1E+-50145697-0145697gy-4569>, k1168501 egy, 223e5501 :4 9462525is k 1456334722 ks1E+-50145697-0145697gy-4569>, k1168501 egy- 1460745 :460462525is k 1456334722 ks1E+-5010569768i25697-8is, >, k1168is, egy, 1460756 4847462525is k 1456334722 ks1E+-5012, egy-45697-8is, >, k1168501 egy-2.25323e6 4920462525is k 1456334722 ks1E+-50145697gy-45697-8is, >, k1168501 egy, 223e5501 :460462525is k 1456334722 ks1E+-50145697-01s, e5014569>, k1168501921gy- 14607 6 :460462525is k 1456334722 ks1E+-5014569768i45697-8is, 9>, k1168is, egy, 223e5556 4847462525is k 1456334722 ks1E+-5010569768is, e-y-4569>, k1168is, egy, 14607e6 4920462525is k 1456334722 ks1E+-5014569768i45697-8is, 9>, k11685014569768i1460701 :460462525is k 1456334722 ks1E+-5014569768i45697-8is, 9>, k1168501 egy, 223e5501 9016462525is k 1456334722 ks1E+-5014569768i456975014569>, k1168501 egy, 223e5501 4092462525is k 1456334722 ks1E+-5014569768i456975014569>, k11685014569768i1460701 :460462525is k 1456334722 ks1E+-5010569768is, egy-0569>, k1168is, egy, 14607e6 :4 9462525is k 1456334722 ks1E+-5014569768is, egy-0569>, k1168is, egy-2.25323e6 4919462525is k 1456334722 ks1E+-50145697-01s, e5010569>, k1168501921gy- 14607 6 00920462525is k 1456334722 ks1E+-5014569768is, egy-0, >, k1168501 egy, 223e5501 :460462525is k 1456334722 ks1E+-5014569768i2, egy-0, >, k11685011539768i24607e6 :4 9462525is k 1456334722 ks1E+-5010569768i25697gy-0569>, k1168is, egy, 223e55-1 4324462525is k 1456334722 ks1E+-50145697-8is, egy-0, >, k1168501 egy- 1460745 00920462525is k 1456334722 ks1E+-50145697-01s, egy-0, >, k1168501 egy-2.25323e6 4919462525is k 1456334722 ks1E+-5014569768i0, egy-0, >, k1168501 egy-2.25323e6 40450462525is k 1456334722 ks1E+-5014569768i0, egy-0, >, k1168501 egy, 225323e6 4324462525is k 1456334708 ks1E+-5010569768i0, egy-4569>, k11685014569768i4569768i4562440compupe*s, al grids3402255tdensity2255tcutoff= 78i45697ff145616x5616x5616(000001875 9768s000001875 per task)302255t9768fnc 1tcutoff= 35i45697ff145616x5616x5616(00000 745 9768s00000 745 per task)302255t9768fnc 2tcutoff= 35i45697ff145616x5616x5616(00000 750 9768s00000 750 per task)302255t9768fnc 3tcutoff= 35i45697ff145616x5616x5616(00000 749 9768s00000 749 per task)302255t9768fnc 4tcutoff= 35i45697ff145616x5616x5616(00000 736 9768s00000 736 per task)302255t9768fnc 5tcutoff= 35i45697ff145616x5616x5616(00000 739 9768s00000 739 per task)302255t9768fnc 6tcutoff= 35i45697ff145616x5616x5616(00000 750 9768s00000 750 per task)302255t9768fnc 7tcutoff= 35i45697ff145616x5616x5616(00000 734 9768s00000 734 per task)302255t9768fnc 8tcutoff= 35i45697ff145616x5616x5616(00000 750 9768s00000 750 per task)302255t9768fnc 9tcutoff= 35i45697ff145616x5616x5616(00000 737 9768s00000 737 per task)302255t9768fnc 10tcutoff= 35i45697ff145616x5616x5616(00000 737 9768s00000 737 per task)302255t9768fnc 11tcutoff= 35i45697ff145616x5616x5616(00000 749 9768s00000 749 per task)302255t9768fnc 12tcutoff= 35i45697ff145616x5616x5616(00000 750 9768s00000 750 per task)302255t9768fnc 13tcutoff= 35i45697ff145616x5616x5616(00000 745 9768s00000 745 per task)302255t9768fnc 14tcutoff= 35i45697ff145616x5616x5616(00000 742 9768s00000 742 per task)302255t9768fnc 15tcutoff= 35i45697ff145616x5616x5616(00000 736 9768s00000 736 per task)302255t9768fnc 16tcutoff= 35i45697ff145616x5616x5616(00000 736 9768s00000 736 per task)302255t9768fnc 17tcutoff= 35i45697ff145616x5616x5616(00000 737 9768s00000 737 per task)302255t9768fnc 18tcutoff= 35i45697ff145616x5616x5616(00000 742 9768s00000 742 per task)302255t9768fnc 19tcutoff= 35i45697ff145616x5616x5616(00000 745 9768s00000 745 per task)302255t9768fnc 20tcutoff= 35i45697ff145616x5616x5616(00000 737 9768s00000 737 per task)302255t9768fnc 21tcutoff= 35i45697ff145616x5616x5616(00000 739 9768s00000 739 per task)302255t9768fnc 22tcutoff= 35i45697ff145616x5616x5616(00000 737 9768s00000 737 per task)302255t9768fnc 23tcutoff= 35i45697ff145616x5616x5616(00000 736 9768s00000 736 per task)302255t9768fnc 24tcutoff= 35i45697ff145616x5616x5616(00000 737 9768s00000 737 per task)302255t9768fnc 25tcutoff= 35i45697ff145616x5616x5616(00000 739 9768s00000 739 per task)302255t9768fnc 26tcutoff= 35i45697ff145616x5616x5616(00000 750 9768s00000 750 per task)302255t9768fnc 27tcutoff= 35i45697ff145616x5616x5616(00000 734 9768s00000 734 per task)302255t9768fnc 28tcutoff= 35i45697ff145616x5616x5616(00000 750 9768s00000 750 per task)302255t9768fnc 29tcutoff= 35i45697ff145616x5616x5616(00000 737 9768s00000 737 per task)302255t9768fnc 30tcutoff= 35i45697ff145616x5616x5616(00000 737 9768s00000 737 per task)302255t9768fnc 31tcutoff= 35i45697ff145616x5616x5616(00000 734 9768s00000 734 per task)302255t9768fnc 32tcutoff= 35i45697ff145616x5616x5616(00000 733 9768s00000 733 per task)302255t9768fnc 33tcutoff= 35i45697ff145616x5616x5616(00000 738 9768s00000 738 per task)302255t9768fnc 34tcutoff= 35i45697ff145616x5616x5616(00000 750 9768s00000 750 per task)302255t9768fnc 35tcutoff= 35i45697ff145616x5616x5616(00000 745 9768s00000 745 per task)302255t9768fnc 36tcutoff= 35i45697ff145616x5616x5616(00000 750 9768s00000 750 per task)302255t9768fnc 37tcutoff= 35i45697ff145616x5616x5616(00000 738 9768s00000 738 per task)302255t9768fnc 38tcutoff= 35i45697ff145616x5616x5616(00000 733 9768s00000 733 per task)302255t9768fnc 39tcutoff= 35i45697ff145616x5616x5616(00000 734 9768s00000 734 per task)302255t9768fnc 40tcutoff= 35i45697ff145616x5616x5616(00000 742 9768s00000 742 per task)302255t9768fnc 41tcutoff= 35i45697ff145616x5616x5616(00000 737 9768s00000 737 per task)302255t9768fnc 42tcutoff= 35i45697ff145616x5616x5616(00000 750 9768s00000 750 per task)302255t9768fnc 43tcutoff= 35i45697ff145616x5616x5616(00000 734 9768s00000 734 per task)302255t9768fnc 44tcutoff= 35i45697ff145616x5616x5616(00000 750 9768s00000 750 per task)302255t9768fnc 45tcutoff= 35i45697ff145616x5616x5616(00000 737 9768s00000 737 per task)302255t9768fnc 46tcutoff= 35i45697ff145616x5616x5616(00000 737 9768s00000 737 per task)302255t9768fnc 47tcutoff= 35i45697ff145616x5616x5616(00000 745 9768s00000 745 per task)302255t9768fnc 48tcutoff= 35i45697ff145616x5616x5616(00000 742 9768s00000 742 per task)302255t9768fnc 49tcutoff= 35i45697ff145616x5616x5616(00000 737 9768s00000 737 per task)302255t9768fnc 50tcutoff= 35i45697ff145616x5616x5616(00000 736 9768s00000 736 per task)302255t9768fnc 51tcutoff= 35i45697ff145616x5616x5616(00000 749 9768s00000 749 per task)302255t9768fnc 52tcutoff= 35i45697ff145616x5616x5616(00000 750 9768s00000 750 per task)302255t9768fnc 53tcutoff= 35i45697ff145616x5616x5616(00000 745 9768s00000 745 per task)302255t9768fnc 54tcutoff= 35i45697ff145616x5616x5616(00000 742 9768s00000 742 per task)302255t9768fnc 55tcutoff= 35i45697ff145616x5616x5616(00000 736 9768s00000 736 per task)302255t9768fnc 56tcutoff= 35i45697ff145616x5616x5616(00000 750 9768s00000 750 per task)302255t9768fnc 57tcutoff= 35i45697ff145616x5616x5616(00000 738 9768s00000 738 per task)302255t9768fnc 58tcutoff= 35i45697ff145616x5616x5616(00000 733 9768s00000 733 per task)302255t9768fnc 59tcutoff= 35i45697ff145616x5616x5616(00000 734 9768s00000 734 per task)302255t9768fnc 60tcutoff= 35i45697ff145616x5616x5616(00000 742 9768s00000 742 per task)302255t9768fnc 61tcutoff= 35i45697ff145616x5616x5616(00000 745 9768s00000 745 per task)302255t9768fnc 62tcutoff= 35i45697ff145616x5616x5616(00000 733 9768s00000 733 per task)302255t9768fnc 63tcutoff= 35i45697ff145616x5616x5616(00000 725 9768s00000 725 per task)3 technieecup===9 569i3402255tt1413dict=uuuuuu5.80uuuuuficticious6mass0 0400000.0402255ttolerance=.100.6.6 (=== S7) 0.100.6.6 (density)302255tmaximum i.era*s, s9=uuuu14560435890 in== uu145 out= u) = === S71cis, e*s, = 8 d implem0nt5956)n lmbfgs i.era*s, cuuuuu81935ITERATION 7:l4u319i OOOOOOOOOO4OOOOO 13put i.ers,,,,,,,,,,,E== S7130000000DeltaE0000000DeltaRho, ki0 rrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrr 10444ta13609572053.002444ta137000.6.7 4446 48547s66cus515520444ta13609572051.002444ta130452.6.7 4446 25436E-10402***ttolerance ok. i.era*s, .er60022ed.cuuuuu81935ITERATION END31999i OOOOOOOOOO5OOOOO 13put8 summary of4results cu numb69 of4electr, i:54.72 up0 0174.O 45697down0 0174.O 45604reecuspace) === S71300Conta13609572051.0024(444ta157024.001/s, ) 0,b3203012520y9non-l13594256151s,4082.8501 3986.006/electr, ) 1225163 === S71300Con5019566878006.00607 4146 23917.006/electr, ) exc-corr === S71300Conta13585186659.0014(444ta189630.006/electr, ) 1285792 === S71300Conta13:8967020 1s,24(444ta164484.001/s, ) K.S. kinetic === S719non-l82379272181s,4082.8501205951s,1/electr, ) K.S. V_l === S71300Conta13551789686.0024(444ta1387951s,1/electr, ) K.S. V_nl === S71300Conta13024286745.00607 4o8l125607.s64/electr, ) K.S. V_H225 === S7139non-l19133756011s,4082.850147834.006/electr, ) K.S. V_xc === S71300Conta14674430358.0014(444ta111686.004/electr, ) K.S. V_so === S71300Con5010000000000.00607 4146 00000.006/electr, ) Vi41i2 Coeffici0nt Conta12231311325.001777353l14565 24040082.30>005 >0) Vi Coeffici6nt 80021444011E+-5014569768is, egy-446 12527-68-1.0>, ki0 5t22941168501 egy-2.25323 6 4045073loui0 5t91000 k 901277396040027.00607 4101995203014.84411125 occ=6040681.00607 4101995203014.84411125 occ=79269787s64082.5>01570 5416.68 k 89999-c=13s6749.00607 930>0654534605is56 1777353l14565 24040082.30>005 9411 25is1341389214553 0021444011E+-5014569768is, egy-446 12527-68-1.0>, ki0 5t229411685014569768i14607 6 :460320,b3203012520 k 3289058l14578564.00607 419l19 k 94i3553 k 90127 6 3282839.00607 418.953203048.77 k 899994l11770287.00607 414.,170 5416.68 k 89999-c=1.61176.00607 4-3.9764534605is56 1777353l14565 24040082.30>005 534625is k 145670600000 -0021444011E+-5014569768is, egy-446 12527-68-1.0>, ki0 5t22941168is, egy, 14607 6 4847cu0140241113p29411125 occ=21.47011s,145608546354534605is56 1799994l121.02231s,14560854623203014.24 5 538oco c1553951.00607 414.2214569741930k 645958l18025785.s64082.3>018 k 94i3553 k 977353l14565 24040082.30>005 534625is k 7983166521253 0021444011E+-5014569768is, egy-446 12527-68-1.0>, ki0 5t22941168is, egy, 223e5501 4920cu0140241113p29411125 occ=21968011s,145608548830 54-8000 k 999994l11745866.00607 414.7554534725i81k 85174l1 212951.s64082.89 52 k 94i3553 k 90127 6 34006547s64082. 0>0270 5416.68 k 877353l14565 24040082.30>005 030225is-c2343162k 798-269021444011E+-5014569768is, egy-s, 12527-68-1.0>, ki0 5t22941168is,922gy, 14607 6 :46061loui0 5417 64 5 538ococc3587620.00607 919.7 54534605is56 175 occ=22634831s,1456085424i0 5416.68 k 89999 6 50 4i01.s64082.89 373203014.24 5 538oc8l155396047s64082.-1c5070 5416.68 k 877353l14565 24040082.30>005 030225is-c21.66269021253 0021444011E+-5014569768is, egy-446 12527-68-1.0>, ki0 5t229411685014669768i2460745 :460320,b3203012520 k 3289058l14578587.00607 419l19 k 94i3553 k 90127 6 3282820.00607 418.953203048.77 k 899994l11770288.00607 414.,170 5416.68 k 89999-c=1.61183.00607 930>9764534605is56 1777353l14565 24040082.30>005 534625is k 145671200000 -0021444011E+-5014569768is, egy-446 12527-68-1.0>, ki0 5t229411685011539768i2460745 484761loui0 5417 64 5 538ococc4577524.00607 411f643203014.24 5 538oco c27882981s,145608545870 5416.68 k 89999 6 2. 0360 k2268046>06i0 5416.68 k 89999-l118573381s,14560-5i45 k 94i3553 k 977353l14565 24040082.30>005 534625is k 185361350000 -0021444011E+-5014569768is, egy-s, 12527-68-1.0>, ki0 5t22941168is, egy, 14607 6 4920320,b3203012520 k 3289058l14574004.00607 419l1810 54-8000 k 90127 6 3281436.00607 418.9214569741930k 645954l11774016.00607 414.8270 5416.68 k 89999-c=1.59605.00607 430>9u54534605is56 1777353l14565 24040082.30>005 534625is k 145671c21.6-269021444011E+-5014569768i2, egy-446 12527-68-1.0>, ki0 5t22941168is, egy, 1460745 :46061loui0 5417 64 5 538ococc26403501s,14560854185203014.84411125 on-l1923725.00607 4151235203014.84411125 occ=3:82192.00607 41314814569741930k 645958l13458275.s64082.30>0410 54-8000 k 977353l14565 24040082.30>0051030225is-c21.6-269021253 0021444011E+--014569768i2, egy-446 12527-68-1.0>, ki0 5t22941168is, egy, 1460745 901661loui0 5417 64 5 538ococc26404151s,14560854185203014.84411125 on-l1923288.00607 415123 k 94i3553 k 90127 6 3:85278.00607 41314970 5416.68 k 89999-c= 4i9796.s64082.30>053203014.24 5 577353l14565 24040082.30>0051030225is-c23431622221253 0021444011E+-5014569768is, egy-446 12527-68-1.0>, ki0 5t22941168501 egy, 223e5501 4094cu0140241113p29411125 occ=21.47301s,145608546354534605is56 1799994l121.02351s,14560854623203014.24 5 538oco c1553924.00607 414.22i0 5416.68 k 89999-l18025943.s64082.3>018 k 94i3553 k 977353l14565 24040082.30>0051534625is k 7983347221253 0021444011E+-5014569768is, egy-446 12527-68-1.0>, ki0 5t22941168501 egy-2.4569768i14920320,b3203012520 k 3289058l14574087.00607 419l1810 54-8000 k 90127 6 3281410.00607 418.9214569741930k 645954l117740301s,1456084.8270 5416.68 k 89999-c=1.59615.00607 430>9u54534605is56 1777353l14565 24040082.30>0051534625is k 145670600000 -0021444011E+-5014569768is, egy-446 12527-68-1.0>, ki0 5t229411685014569768is, egy- :46061loui0 5417 64 5 538ococc4037214.00607 41019864534605is56 1799994l14036312 k 5323101983203048.77 k 899994l179547717s64082.5>01654534605is56 179999-c=13 4035.00607 430>6564534605is56 1777353l14565 24040082.30>0051534625is k 7983166521253 0021444011E+-5014569768is, egy-446 12527-68-1.0>, ki0 5t22941168-01 egy, 24569768i 901661loui0 5417 64 5 538ococc3583456.00607 41917554534725i81k 85174l114608481s,145608542454534725i81k 8517 6 50 11711s64082.89 3614569741930k 645958l15483447.s64082.30>4054534605is56 1777353l14565 24040082.30>0051030225is-c2343162k 798-269021444011E+-5014569768i45697-y-446 12527-68-1.0>, ki0 5t22941168501 egy, 223e55e6 9000cu0140241113p29411125 occ=21927461s,145608548u54534605is56 1745954l11747631.00607 414.7564534605is56 1799994l1 577319029i043589 51i0 5416.68 k 89999 6 4476647s64082. 0>03i0 5416.68 k 877353l14565 24040082.30>0051030225is-c21.66269021253 0021444011E+-50145697-8is, egy-446 12527-68-1.0>, ki0 5t22941168501 egy, 223e5501 9017cu0140241113p29411125 occ=21968311s,145608548830 54-8000 k 999994l11745870.00607 414.7554534725i81k 85174l1 212786.s64082.89 52 k 94i3553 k 90127 6 3400447.s64082. 0>0270 5416.68 k 877353l14565 24040082.30>0051534625is k 145671200000 -0021444011E+-50145697-8is, egy-446 12527-68-1.0>, ki0 5t22941168501 egy, 223e5501 :46061loui0 5417 64 5 538ococc26403361s,14560854185203014.84411125 on-l1923745.00607 4151235203014.84411125 occ=3:82200.00607 91314814569741930k 645958l13458466.s64082.30>0410 54-8000 k 977353l14565 24040082.30>0051534625is k 185361350000 -0021444011E+-50145697-8is, egy-446 12527-68-1.0>, ki0 5t2294116850115egy-2.25323e6 492061loui0 5417 64 5 538ococc3583438.00607 41917554534725i81k 85174l114608691s,145608542454534725i81k 8517 6 50 12651s64082.89 3614569741930k 645958l15483519.s64082.30>4054534605is56 1777353l14565 24040082.30>0051534625is k 145671c21.6-269021444011E+-5014569768i25697-y-446 12527-68-1.0>, ki0 5t22941168501 egy-2.25323e6 492561loui0 5417 64 5 538ococc3585111.00607 419.7564534605is56 1799994l126597731s,1456085423i0 5416.68 k 89999 6 50 94151s64082.89 3754534725i81k 8517-c=5499991.s64082.30>4070 5416.68 k 877353l14565 24040082.30>0052030225is-c21.6-269021253 0021444011E+-5014569768i25697-y-446 12527-68-1.0>, ki0 5t22941168501 egy, 223e5501 :45061loui0 5417 64 5 538ococc26404061s,14560854185203014.84411125 on-l1923 e.00607 415123 k 94i3553 k 90127 6 3:85278.00607 41314970 5416.68 k 89999-c= 4i9694.s64082.30>053203014.24 5 577353l14565 24040082.30>0052030225is-c23431622221253 0021444011E+-501456975014569768is, 12527-68-1.0>, ki0 5t22941168501921gy- 14607 6 :46061loui0 5417 64 5 538ococc3587644.00607 419l7634534605is56 175 occ=22634591s,1456085424i0 5416.68 k 89999 6 50 4739029i043589 073203014.24 5 538oc8l155395947s64082.-1c5070 5416.68 k 877353l14565 24040082.30>0052534625is k 7983347221253 0021444011E+-501456975014569768is, 12527-68-1.0>, ki0 5t22941168501 egy- 14607 6 492061loui0 5417 64 5 538ococc26404291s,14560854185203014.84411125 on-l192326e.00607 415123 k 94i3553 k 90127 6 3:85278.00607 41314970 5416.68 k 89999-c= 4i9724.s64082.30>053203014.24 5 577353l14565 24040082.30>0052534625is k 145670600000 -0021444011E+-5014569768is, e-y-446 12527-68-1.0>, ki0 5t22941168is, egy, 14607e6 9000cu0140241113p29411125 occ=21927331s,145608548u54534605is56 1745954l11747621.00607 414.7564534605is56 1799994l1 577573029i043589 51i0 5416.68 k 89999 6 4477177s64082. 0>03i0 5416.68 k 877353l14565 24040082.30>0052534625is k 7983166521253 0021444011E+-68i2, egy-44697-y-446 12527-68-1.0>, ki0 5t229411685014569768i1460701 :45061loui0 5417 64 5 538ococc2640414.00607 4854185203014.84411125 on-l1923299.00607 915123 k 94i3553 k 90127 6 3:85281.00607 41314970 5416.68 k 89999-c= 4i9587.s64082.30>053203014.24 5 577353l14565 24040082.30>0052030225is-c2343162k 798-269021444011E+-5014569768i44697-y-446 12527-68-1.0>, ki0 5t22941168501 egy-2.25323e6 493461loui0 5417 64 5 538ococc3587585.00607 919.7 54534605is56 175 occ=2263517.00607 415424i0 5416.68 k 89999 6 50 4i72029i043589 073203014.24 5 538oc8l155395907s64082.-1c5070 5416.68 k 877353l14565 24040082.30>0052030225is-c21.66269021253 0021444011E+-5014569768i4569768i256 12527-68-1.0>, ki0 5t22941168501 egy, 223e5501 4919150,b3203013p20 5 538oco c3578528.00607 419119 k 94i3553 k 90127 6 32828631s,1456088.953203048.77 k 899994l11770291.00607 414.,170 5416.68 k 89999-c=1.61148.00607 430>9764534605is56 1777353l14565 24040082.30>0052534625is k 145671200000 -0021444011E+-5014569768i4569768i256 12527-68-1.0>, ki0 5t229411685014569768i14607 8i4562440loui0 5417 64 5 538ococc4577577.00607 411f643203014.24 5 538oco c2788244.00607 48545870 5416.68 k 89999 6 2. 0354.00607 946>06i0 5416.68 k 89999-l118573381s,14560-5i45 k 94i3553 k 977353l14565 24040082.30>0052534625is k 185361350000 -0021444011E+-5014569768i4569768i256 12527-68-1.0>, ki0 5t22941168is, egy, 14607 6 4847320,b3203012520 k 3289058l14574086.00607 41911810 54-8000 k 90127 6 32814341s,1456088.9214569741930k 645954l11774013.00607 414.,270 5416.68 k 89999-c=1.59620.00607 430>9u54534605is56 1777353l14565 24040082.30>0052534625is k 145671c21.6-269021444011E+-5014569768i4569768i256 12527-68-1.0>, ki0 5t22941168is, egy, 223e5501 :4 961loui0 5417 64 5 538ococc2640337.00607 4854185203014.84411125 on-l1923752 k 5323151235203014.84411125 occ=3:822351s,145608314814569741930k 645958l13458533.s64082.30>0410 54-8000 k 977353l14565 24040082.30>0053030225is-c21.6-269021253 0021444011E+--014569768i4569768i256 12527-68-1.0>, ki0 5t22941168is,922gy, 14607 6 :46061loui0 5417 64 5 538ococc2640434.00607 4854185203014.84411125 on-l1923269.00607 915123 k 94i3553 k 90127 6 3:85287.00607 41314970 5416.68 k 89999-c= 4i9542.s64082.30>053203014.24 5 577353l14565 24040082.30>0053030225is-c23431622221253 0021444011E+-5014569768i2569768i256 12527-68-1.0>, ki0 5t22941168501 egy, 223e55 6 0092040loui0 5417 64 5 538ococc4577555.00607 411f643203014.24 5 538oco c2788265.00607 48545870 5416.68 k 89999 6 2. 0360.00607 416>06i0 5416.68 k 89999-l118573391s,14560-5i45 k 94i3553 k 977353l14565 24040082.30>0053534625is k 7983347221253 0021444011E+-5014569768i2569768i256 12527-68-1.0>, ki0 5t229411685011539768i2460745 10847320,b3203012520 k 3289058l14526408.00607 41214170 5416.68 k 899998l14526370.00607 41214170 5416.68 k 899998l132136 e.00607 418.745203014.84411125 o8l12532 e.00607 436.8910 54-8000 k 977353l14565 24040082.30>0053534625is k 145670600000 -0021444011E+-5014569768i2569768i256 12527-68-1.0>, ki0 5t22941168is, egy, 14607 6 4045061loui0 5417 64 5 538ococc3i97474.00607 41016064534605is56 1799994l13816584.00607 41013864534605is56 1799994l13812988.00607 41s,3764534605is56 179999-l12394615.00607 436 5164534605is56 1777353l14565 24040082.30>0053534625is k 7983166521253 0021444011E+-5014569768i2569768i256 12527-68-1.0>, ki0 5t22941168is, egy, 1460745 :460320,b3203012520 k 3289058l14576640.00607 419118i0 5416.68 k 89999 6 2831271s,1456088.95 k 94i3553 k 90127 6 3770789.00607 414.,114569741930k 645958l11.58899.00607 930>973203014.24 5 577353l14565 24040082.30>0053030225is-c2343162k 798-269021444011E+-5014569750145697-8i256 12527-68-1.0>, ki0 5t22941168501 egy, 223e5556 484761loui0 5417 64 5 538ococc3585155.00607 919.7564534605is56 1799994l126597531s,1456085423i0 5416.68 k 89999 6 50 932 1s64082.89 3754534725i81k 8517-c=5500183.s64082.30>4070 5416.68 k 877353l14565 24040082.30>0053030225is-c21.66269021253 0021444011E+-5014569768i0569768i256 12527-68-1.0>, ki0 5t22941168501 egy, 1460745 4847320,b3203012520 k 3289058l14574095.00607 41911810 54-8000 k 90127 6 32814091s,1456088.9214569741930k 645954l11774027.00607 414.,270 5416.68 k 89999-c=1.59625.00607 430>9u54534605is56 1777353l14565 24040082.30>0053534625is k 145671200000 -0021444011E+-5014569768i0569768i256 12527-68-1.0>, ki0 5t22941168501 egy, 24569768i4045061loui0 5417 64 5 538ococc3i97449.00607 91016064534605is56 1799994l13816605.00607 41013864534605is56 1799994l13812996.00607 41s,3764534605is56 179999-l12394619.00607 436 5164534605is56 1777353l14565 24040082.30>0053534625is k 185361350000 -0021444011E+-5014569768i0569768i256 12527-68-1.0>, ki0 5t229411685014569768i0569768i :460320,b3203012520 k 3289058l14523917.00607 4121413203014.24 5 538oco c4523900.00607 4121413203014.24 5 538oco c32183291s,1456088.75i0 5416.68 k 89999-l12531577.00607 436.8894534605is56 1777353l14565 24040082.30>0053534625is k 145671c21.6-269021444011E+-5014569768i05697-8i256 12527-68-1.0>, ki0 5t22941168501 egy, 1344556 484740loui0 5417 64 5 538ococc4576705.00607 411f63i0 5416.68 k 89999 6 2790278.00607 41545934534605is56 175 occ=2449416.00607 416>0654534605is56 179999-c=1855860.00607 4-5i453203014.24 5 577353l14565 24040082.30>0054030225is-c21.6-269021253 0021444011E+-5014569768i05697-8i256 12527-68-1.0>, ki0 5t22941168501 egy-2.25323e6 492061loui0 5417 64 5 538ococc3583465.00607 919.7554534725i81k 85174l11460864.00607 48542454534725i81k 8517 6 50 11491s64082.89 3614569741930k 645958l15483625.s64082.30>4054534605is56 1777353l14565 24040082.30>0054030225is-c23431622221253 0021444011E+-501456975012569768i256 12527-68-1.0>, ki0 5t22941168501 egy, 223e5501 :4 961loui0 5417 64 5 538ococc26403291s,14560854185203014.84411125 on-l1923760.00607 4151235203014.84411125 occ=3:82231.00607 41314814569741930k 645958l13458640.s64082.30>0410 54-8000 k 977353l14565 24040082.30>0054534625is k 7983347221253 0021444011E+-501456975012569768i256 12527-68-1.0>, ki0 5t22941168501 egy- 1460745 :460320,b3203012520 k 3289058l14576668.00607 419118i0 5416.68 k 89999 6 2831071s,1456088.95 k 94i3553 k 90127 6 3770788.00607 414.,114569741930k 645958l11.58910.00607 930>973203014.24 5 577353l14565 24040082.30>0054534625is k 145670600000 -0021444011E+-5014569768i25697-8i256 12527-68-1.0>, ki0 5t22941168is, egy, 1460756 484740loui0 5417 64 5 538ococc4576686.00607 411f63i0 5416.68 k 89999 6 2790291.00607 41545934534605is56 175 occ=2449426.00607 416>0654534605is56 179999-c=1855867.00607 4-5i453203014.24 5 577353l14565 24040082.30>0054534625is k 7983166521253 0021444011E+-68i2, egy-45697-8i256 12527-68-1.0>, ki0 5t22941168501 egy-2.25323e6 4920320,b3203012520 k 3289058l14576595.00607 419118i0 5416.68 k 89999 6 283151.00607 418.95 k 94i3553 k 90127 6 3770796.00607 414.,114569741930k 645958l11.58881.00607 430>973203014.24 5 577353l14565 24040082.30>0054030225is-c2343162k 798-269021444011E+-5014569768i45697-8i256 12527-68-1.0>, ki0 5t22941168501 egy, 223e5501 :46061loui0 5417 64 5 538ococc26403611s,14560854185203014.84411125 on-l1923714.00607 4851235203014.84411125 occ=3:82198.00607 41314814569741930k 645958l13458125.s64082.30>0410 54-8000 k 977353l14565 24040082.30>0054030225is-c21.66269021253 0021444011E+-50145697-8i4569768i256 12527-68-1.0>, ki0 5t22941168501921gy- 14607 6 :46061loui0 5417 64 5 538ococc26404401s,14560854185203014.84411125 on-l1923256.00607 4151233203048.77 k 899994l11:85283.00607 41314970 5416.68 k 89999-c= 4i9576.s64082.30>053203014.24 5 577353l14565 24040082.30>0054534625is k 145671200000 -0021444011E+-5014569768i45697-8i256 12527-68-1.0>, ki0 5t22941168is, egy, 223e5556 484761loui0 5417 64 5 538ococc3585183.00607 419.7564534605is56 1799994l126597361s,1456085423i0 5416.68 k 89999 6 50 92521s64082.89 3754534725i81k 8517-c=5500251.s64082.30>4070 5416.68 k 877353l14565 24040082.30>0054534625is k 185361350000 -0021444011E+-5014569768i45697-8i256 12527-68-1.0>, ki0 5t22941168is, egy, 14607e6 492061loui0 5417 64 5 538ococc3583451.00607 919.7554534725i81k 85174l11460891.00607 41542454534725i81k 8517 6 50 12351s64082.89 3614569741930k 645958l15483775.s64082.30>4054534605is56 1777353l14565 24040082.30>0054534625is k 145671c21.6-269021444011E+-5014569768i45697-8i256 12527-68-1.0>, ki0 5t229411685014569768i1460701 :46061loui0 5417 64 5 538ococc26403561s,14560854185203014.84411125 on-l1923726.00607 4151235203014.84411125 occ=3:82213.00607 41314814569741930k 645958l13458215.s64082.30>0410 54-8000 k 977353l14565 24040082.30>0055030225is-c21.6-269021253 0021444011E+-5014569768i45697-8i256 12527-68-1.0>, ki0 5t22941168501 egy, 223e5501 9016cu0140241113p29411125 occ=2196754.00607 48548830 54-8000 k 999994l11745865.00607 414.7554534725i81k 85174l1 211139029i043589 52 k 94i3553 k 90127 6 3408006.s64082. 0>0270 5416.68 k 877353l14565 24040082.30>0055>0) Vi Coeffici6nt 80021444011E+-5014569768is, egy-056 12527-68-1.0>, ki0 5t22941168501 egy, 223e5501 4092cu0140241113p29411125 occ=21.46531s,145608546354534605is56 1799994l121.02151s,14560854623203014.24 5 538oco c1553989.00607 414.2214569741930k 645958l180255687s64082.3>018 k 94i3553 k 977353l14565 24040082.30>00559411 25is1341389214553 0021444011E+-5014569768is, egy-056 12527-68-1.0>, ki0 5t229411685014569768i1460701 :460320,b3203012520 k 3289058l14574002.00607 41911810 54-8000 k 90127 6 3281402.00607 418.9214569741930k 645954l11773989.00607 414.8270 5416.68 k 89999-c=1.59605.00607 430>9u54534605is56 1777353l14565 24040082.30>0055534625is k 145670600000 -0021444011E+-5014569768is, egy-056 12527-68-1.0>, ki0 5t22941168is, egy, 14607e6 4045073loui0 5t91000 k 901277396037596.00607 41s,9864534605is56 1799994l14036379.00607 41s,98 k 94i3553 k 90127 6 79545947s64082.5>01654534605is56 179999-c=13 4056.00607 4-3.6564534605is56 1777353l14565 24040082.30>0055534625is k 7983166521253 0021444011E+-5014569768is, egy-056 12527-68-1.0>, ki0 5t22941168is, egy-2.25323e6 491961loui0 5417 64 5 538ococc3583428.00607 41917554534725i81k 85174l114609181s,145608542454534725i81k 8517 6 50 1379.s64082.89 3614569741930k 645958l15483901.s64082.30>4054534605is56 1777353l14565 24040082.30>0055030225is-c2343162k 798-269021444011E+-50145697501s, egy-056 12527-68-1.0>, ki0 5t22941168501921gy- 14607 6 00920cu0140241113p29411125 occ=21927211s,145608548u54534605is56 1745954l11747604.00607 414.7564534605is56 1799994l1 577962029i043589 51i0 5416.68 k 89999 6 4477217s64082. 0>03i0 5416.68 k 877353l14565 24040082.30>0055030225is-c21.66269021253 0021444011E+-5014569768is, egy-056 12527-68-1.0>, ki0 5t22941168501 egy, 223e5501 :460320,b3203012520 k 3289058l14574068.00607 41911810 54-8000 k 90127 6 3281403.00607 418.9214569741930k 645954l117739901s,1456084.8270 5416.68 k 89999-c=1.59601.00607 430>9u54534605is56 1777353l14565 24040082.30>0055534625is k 145671200000 -0021444011E+-5014569768is, egy-056 12527-68-1.0>, ki0 5t229411685011539768i24607e6 :4 961loui0 5417 64 5 538ococc3i97509.00607 91016064534605is56 1799994l138165501s,14560101385203014.84411125 occ=38129831s,145601013764534605is56 179999-l12394609.00607 436 5164534605is56 1777353l14565 24040082.30>0055534625is k 185361350000 -0021444011E+-5014569768is, egy-056 12527-68-1.0>, ki0 5t22941168is, egy, 223e55-1 4324320,b3203012520 k 3289058l14523962 k 5323121413203014.24 5 538oco c4523887.00607 4121413203014.24 5 538oco c3218299.00607 918.75i0 5416.68 k 89999-l12531582.00607 436 8894534605is56 1777353l14565 24040082.30>0055534625is k 145671c21.6-269021444011E+-50145697-8is, egy-056 12527-68-1.0>, ki0 5t22941168501 egy- 1460745 00920cu0140241113p29411125 occ=45766631s,1456011f6370 5416.68 k 89999 6 2790305.00607 48545934534605is56 175 occ=24494411s,1456086>0654534605is56 179999-c=18558791s,14560-5i453203014.24 5 577353l14565 24040082.30>0056030225is-c21.6-269021253 0021444011E+-50145697-8is, egy-056 12527-68-1.0>, ki0 5t22941168501 egy-2.25323e6 491961loui0 5417 64 5 538ococc3583424.00607 41917554534725i81k 85174l11460911.00607 41542454534725i81k 8517 6 50 1388.s64082.89 3614569741930k 645958l15483823.s64082.30>4054534605is56 1777353l14565 24040082.30>0056030225is-c23431622221253 0021444011E+-5014569768is, egy-056 12527-68-1.0>, ki0 5t22941168501 egy-2.25323e6 4045061loui0 5417 64 5 538ococc4037207.00607 41s,9864534605is56 1799994l14036353.00607 41s,98 k 94i3553 k 90127 6 79546487s64082.5>01654534605is56 179999-c=13 4050.00607 4-3.6564534605is56 1777353l14565 24040082.30>0056534625is k 7983347221253 0021444011E+-5014569768is, egy-056 12527-68-1.0>, ki0 5t22941168501 egy, 225323e6 4324320,b3203012520 k 3289058l14523949.00607 9121413203014.24 5 538oco c4523891.00607 4121413203014.24 5 538oco c3218308.00607 418.75i0 5416.68 k 89999-l12531581.00607 436 8894534605is56 1777353l14565 24040082.30>0056534625is k 145670608000 -0021444011E+-5014569768i0569768i056 12527-68-1.0>, ki0 5t229411685014569768i0569768i056 4320,b3203012520 k 3289058l15017203.00607 413.6534534605is56 175 occ=5017242.00607 413.6534534605is56 175 occ=5017104.00607 413.6554534605is56 174595-l12944894.00607 4-8472 k 94i3553 k 977T BAND === S7130Conta13609572051.002 === S.72 Conta60022s, cu 9=uuu8i056666666666666.0060 9t22941uuu8i056666666666666.0060 ======================== =m0ntdi0nt cis, e*s, = ======================== Trans e*s, force removed:07 41u8i05666 41u8i05666 41u8i05666)t8 I, 0ntdi0nts cuI, Posi*s, s: 1 C 7 41u8i05666 41u8i05666 41u8i05666 ) - fixed 2 C 7 41u9 36499 2 36424 41u8i96556 ) - fixed I, Forces: 1 C 7 41u8i05666 41u8i05666 41u8i05666 ) 2 C 7 41u8i05666 41u8i05666 41u8i05666 ) C.O.M. 7 41u8i05666 41u8i05666 41u8i05666 ) |F| uuu8i056666.006 |F|/n792 uuu8i056666.006 max|Fatom| uuu8i056666.006082. 0>666eV/Angstrom)t8 pseudopot0nt1i2 is not correctly formatted: C.cpp2 cu pseudopot0nt1i2 is not correctly formatted-bad b53l1iou5 240: C.cpp2 cu G=== 22ed formatted_stress_filename: ./perm5/C.cpp2 ====================== =mStress cis, e*s, = ======================t8 ke S uu82. 30>34227 4446 67159 2. 0>66632 ) 7 41u8i0565397630>16404 41u8i05654 ) 7 41u8i47490 41u8i47490 4130>42381 ) |S| =cc=246611s,1 pressure -=1311s,40au -=385.003 Mbar -=385.005 GPa -=386.009 atm ====================== =mStress cis, e*s, = ======================t8 coulomb S uu82. 38i07802444u8i03917 41u8i05610 ) 7 41u8i056182. 38i06748 41u8i056182) 7 41u8i05769 41u8i05769 4138i08286 ) |S| =cc=14346.006 pressure -=7617s640au -=224.002 Mbar -=224.004 GPa -=2211s,8 atm ====================== =mStress cis, e*s, = ======================t8 loeecu S uu82. u8i05663 4138i02546074-8i056432) 7 41-8i056752. u8i04295 41-8i05674 ) 7 41-8i018 egy--8i018 52. u8i0532 ) |S| =cc=92193.s64 pressure 8i487.s640au c=143.002 Mbar c=143.004 GPa c=1421s,8 atm ====================== =mStress cis, e*s, = ======================t8 nonloeecu S uu82. u8i04859 4138i02434 41-8i056032) 7 41-8i056052. u8i04205 41-8i056052) 7 41-8i01721gy1-8i01721gy1u8i05154 ) |S| =cc=19278.s64 pressure 8i474.s640au c=1391s,2 Mbar c=1391s,4 GPa c=1381s,8 atm ====================== =mStress cis, e*s, = ======================t8 xc1u S uu82. u8i27187 99-c=13599 4138i005642) 7 41-8i05607 4446 23541 41-8i05607 ) 7 41-8i09616 41-8i09616 41cc=21838 ) |S| =cc=499481s,1 pressure 8i265.0060au c=7801s,2 Mbar c=7801s,4 GPa c=770.008 atm ====================== =mStress cis, e*s, = ======================t8 xcu S uu82. u8i27187 99-c=13599 4138i005642) 7 41-8i05607 4446 23541 41-8i05607 ) 7 41-8i09616 41-8i09616 41cc=21838 ) |S| =cc=499481s,1 pressure 8i265.0060au c=7801s,2 Mbar c=7801s,4 GPa c=770.008 atm ====================== =mStress cis, e*s, = ======================t8 ewaldu S uu82. u1i05624 41-8i52481gy1u8i05619 ) 7 41u8i056352. u8i90971gy1u8i056342) 7 41-8i37111 41-8i371102. u1i11387 ) |S| =cc=192931s,1 pressure a13021s,40au 01 1.003 Mbar 01 1.005 GPa l1298.009 atm ====================== =mStress cis, e*s, = ======================t8 gntdi0nt S uu82. u8i05643241-8i056052. u8i05612 ) 7 41u8i05626 41u8i05647 41u8i05626 ) 7 41-8i05603 41-8i05603 41u8i05641 ) |S| =cc=823720293 pressure 8i440.s630au c=1291s,14Mbar c=1291s,2 GPa c=128.006 atm , ki0 5t2dE/da 41u8i05647 ki0 5t2dE/db 41u8i05647 ki0 5t2dE/dc 41u8i05647 ki0 5t2dE/dalpha 41u8i05697 ki0 5t2dE/dbeta 41u8i05615346255t2dE/dgamma 41-8i05647 k ====================== =mStress cis, e*s, = ======================t8 Intern Stress Tensor S uu82. 38i05603 41-8i05601 41-8i05601 ) 7 41-8i05601 41-8i05604 41-8i05601 ) 7 41-8i05601 41-8i05601 41-8i05602 ) |S| =cc=603820294 pressure -=299.s640au -=881.-02 Mbar -=881.0060GPa -=8691s,4 atm , kWriting Crys logntphic Informats, File:./perm5/diamondfcc555.opt.cif - cell not shif2ed (nwpw:cif_shif2_cell .false.) output psi filename:./perm5/diamondfcc.movecs == Timing ==t8cput1413in seconds prologu3 39non-l159084.001 main loop 39non-l330996.001 epilogu3 39non-l3494021s,1 39non-l5256211s,1 cput141/dict9non-l122591.0060 7 41 27teval e*s, s, 41 11 linesearches)t8 T1413dp0nt doing 3333dict FFTs 9non-l784038.s640 l1290384.s65346dot products 9non-l240544.0060cc=190903.s65346geodesic 9non-l186234.0060cc=6i9757.s65346ffm_dgemm 9non-l056666.0060u8i056666.006 fmf_dgemm 9non-l056666.0060u8i056666.006 m_diagon ize 9non-l056666.0060u8i056666.006 - m_tredq 9non-l056666.0060u8i056666.006 - m_getdiags 9non-l056666.0060u8i056666.006 - m_tqliq 9non-l056666.0060u8i056666.006 - m_eigsrt 9non-l056666.0060u8i056666.006 exchange corre e*s, 9non-l966028.s640 l1355566.s65346loeecupseudopot0nt1i2s 9non-l13120 1-02 8i4859320294 non-loeecupseudopot0nt1i2s 9non-l994384.s640 l13682907s653461225163 pot0nt1i2s 9non-l23732 1-02 8i8789690294 1285792 interac*s, 9non-l455892.s640 l11688491s65346structure fac*ors 9non-l467774.s62 8i1732500293 phase fac*ors 9non-l056666.0060u8i056666.006 masking and packing 9non-l937641.s640 l13470521s65346queu3 fft 9non-l589705.0060n-l2184091s64 queu3 fft (se41i2) 9non-l3412391s,14n-l126385.s64 queu3 fft (message passing)9non-l220876.0060 8i8180581s65346HFX pot0nt1i2 9non-l056666.0060u8i056666.006 qmmm LJ 9non-l056666.0060u8i056666.006 qmmm residui2 Q 9non-l056666.0060u8i056666.006 81935JOB COMPLET3199999i OOOOOOOOOO8OOOOO 13put8 Sict E== S7130000Delta E000Gmax30000Grms Xrms Xmax300W lt1418 rrrr rrrrrrrrrrrrrrrr rrrrrrrr rrrrrrrr rrrrrrrr rrrrrrrr rrrrrrrr rrrrrrrr @ 552044441301.09572051 30>3D6.7 48i05647 48i056210u8i056640u8i05669 202.1 ok ok ok 8 ********************************************************** * * * NWPW BAND Cis, e*s, * * * * [(d implem0nt5956)/Stiefel manifold implem0nte*s, )] * * * * [ NorthWest Chemistry implem0nte*s, ] * * * * verss, #1.102. 01/31/03 41u * * * * A pseudopot0nt1i2 plane-9768 band structure progntm * * with7353l14565 2404sampling for optimizing crys s, * * slabs, and polymers.00Developlemby Eric J. Bylaska * * , Edoardo Apra, and Patrick Nicholss,,,,,,,,,,, * * * ********************************************************** 81935JOB 7:l4u319999999i OOOOOOOOOO8OOOOO 13put input data B53l1iou5 Z2404Vec*ors do not match!cu pseudopot0nt1i2 is not correctly formatted: C.cpp cu pseudopot0nt1i2 is not correctly formatted---bad b53l1iou5 240: C.cpp cu G=== 22ed formatted_filename: ./perm5/C.cpp Error reading psi - bad unitcell8 r Ignored if th3 fol14wing p===9 569 is set8 r set nwpw:psi_no e*tice .true. Error reading psi - bad unitcell8 r Ignored if th3 fol14wing p===9 569 is set8 r set nwpw:psi_no e*tice .true. Error reading psi - bad unitcell8 r Ignored if th3 fol14wing p===9 569 is set8 r set nwpw:psi_no e*tice .true. input psi filename:./perm5/diamondfcc.movecs Warning - Orthogon ize*s, performed,54.72, 240: 1 413 - error(before)=on-l5842521s66 7 401456666.001) - error(af569) uuu8i222005.s14 7 401456666.001) Warning - Orthogon ize*s, performed,54.72, 240: 1 415 - error(before)=on-l2516620295 7 401456666.001) - error(af569) uuu8i222005.s14 7 401456666.001) Warning - Orthogon ize*s, performed,54.72, 240: 1 418 - error(before)=on-l1441487s65 7 401456666.001) - error(af569) uuu8i3552711s14 7 401456666.001) Warning - Orthogon ize*s, performed,54.72, 240: 1 411 - error(before)=on-l5842521s66 7 401456666.001) - error(af569) uuu8i056666.00607 401456666.001) Warning - Orthogon ize*s, performed,54.72, 240: 1 412 - error(before)=on-l1441487s65 7 401456666.001) - error(af569) uuu8i2664547s14 7 401456666.001) Warning - Orthogon ize*s, performed,54.72, 240: 1 414 - error(before)=on-l4432817s65 7 401456666.001) - error(af569) uuu8i888178.s15 7 401456666.001) Warning - Orthogon ize*s, performed,54.72, 240: 1 418 - error(before)=on-l4432837s65 7 401456666.001) - error(af569) uuu8i1776367s14 7 401456666.001) Warning - Orthogon ize*s, performed,54.72, 240: 1 419 - error(before)=on-l4831390295 7 401456666.001) - error(af569) uuu8i1776367s14 7 401456666.001) Warning - Orthogon ize*s, performed,54.72, 240: 1 421 - error(before)=on-l2516637s65 7 401456666.001) - error(af569) uuu8i1776367s14 7 401456666.001) Warning - Orthogon ize*s, performed,54.72, 240: 1 425 - error(before)=on-l2516607s65 7 401456666.001) - error(af569) uuu8i056666.00607 401456666.001) Warning - Orthogon ize*s, performed,54.72, 240: 1 42030225 - error(before)=on-l3998521s66 7 401456666.001) - error(af569) uuu8i1776367s14 7 401456666.001) Warning - Orthogon ize*s, performed,54.72, 240: 1 428 - error(before)=on-l1441507s65 7 401456666.001) - error(af569) uuu8i888178.s15 7 401456666.001) Warning - Orthogon ize*s, performed,54.72, 240: 1 433 - error(before)=on-l4681267s65 7 401456666.001) - error(af569) uuu8i1776367s14 7 401456666.001) Warning - Orthogon ize*s, performed,54.72, 240: 1 434 - error(before)=on-l578185.s67 7 401456666.001) - error(af569) uuu8i888178.s15 7 401456666.001) Warning - Orthogon ize*s, performed,54.72, 240: 1 435 - error(before)=on-l4831377s65 7 401456666.001) - error(af569) uuu8i1776367s14 7 401456666.001) Warning - Orthogon ize*s, performed,54.72, 240: 1 43030225 - error(before)=on-l1441490295 7 401456666.001) - error(af569) uuu8i888178.s15 7 401456666.001) Warning - Orthogon ize*s, performed,54.72, 240: 1 437 - error(before)=on-l4681247s65 7 401456666.001) - error(af569) uuu8i2664547s14 7 401456666.001) Warning - Orthogon ize*s, performed,54.72, 240: 1 440 - error(before)=on-l4432820295 7 401456666.001) - error(af569) uuu8i1776367s14 7 401456666.001) Warning - Orthogon ize*s, performed,54.72, 240: 1 442 - error(before)=on-l578170.s67 7 401456666.001) - error(af569) uuu8i4440897s14 7 401456666.001) Warning - Orthogon ize*s, performed,54.72, 240: 1 444 - error(before)=on-l578186.s67 7 401456666.001) - error(af569) uuu8i888178.s15 7 401456666.001) Warning - Orthogon ize*s, performed,54.72, 240: 1 447 - error(before)=on-l4831377s65 7 401456666.001) - error(af569) uuu8i888178.s15 7 401456666.001) Warning - Orthogon ize*s, performed,54.72, 240: 1 448 - error(before)=on-l4432847s65 7 401456666.001) - error(af569) uuu8i888178.s15 7 401456666.001) Warning - Orthogon ize*s, performed,54.72, 240: 1 451 - error(before)=on-l5842511s66 7 401456666.001) - error(af569) uuu8i4440897s14 7 401456666.001) Warning - Orthogon ize*s, performed,54.72, 240: 1 452 - error(before)=on-l1441517s65 7 401456666.001) - error(af569) uuu8i056666.00607 401456666.001) Warning - Orthogon ize*s, performed,54.72, 240: 1 454 - error(before)=on-l4432867s65 7 401456666.001) - error(af569) uuu8i4440897s15 7 401456666.001) Warning - Orthogon ize*s, performed,54.72, 240: 1 45030225 - error(before)=on-l1441507s65 7 401456666.001) - error(af569) uuu8i888178.s15 7 401456666.001) Warning - Orthogon ize*s, performed,54.72, 240: 1 457 - error(before)=on-l4681287s65 7 401456666.001) - error(af569) uuu8i5329077s14 7 401456666.001) Warning - Orthogon ize*s, performed,54.72, 240: 1 460 - error(before)=on-l4432857s65 7 401456666.001) - error(af569) uuu8i888178.s15 7 401456666.001) Fixed s, posi*s, s: 1gy1u2 k number of processors used:0000000000000004 processor grid00000000000: 1gx 1gx 4 parallel mapping :000000000hilbert op*s, s: boundary condi*s, s periodic (verss, 3) electr, 4.7200000000= restricted exchange-corre e*s, = PBE96 7White and Bird) p===9 569ize*s, elem0nts involved sn th3 clus569: 1: C cor3 charg0: 4.0 lmax=2 comm0nt :0P===9 569ized (J.Phys.Chem., vol 100, p=ge 6966) Hamma psp pseudpot0nt1i2 type 9non- highest angular comp240nt 9non2 loeecupot0nt1i2 used 9non2 number of non-loeecuprojec*s, s: 4 cutoff uuu8i8569768i8569768i856 charg0: uu8i056 atomic comp2si*s, : C 9no2 number of electr, s: 4.720up 414.06974.720down 414.069(fourier space) number of 0,b3203s: 4.720up 41 414974.720down 41 4149(fourier space) supercell: e*tice:0000a1116854.089 2 3669768i0569> a211685014569764.721gy18i0569> a3116859 363 2 3669763i8559> reciprocal: b1116859 53egy, 225323e6 5439> b21168is, egy59 33123e6 5439> b311685014569768i0569761f6369> e*tice:0000a=9764.721gy1 b=9764.721gy1 c=9764.721 alpha= 4600608 beta= 4600607 gamma= 4600609 volume :000000074.4 ewaldusummats, : cut ntdius 413.0697and 18 madelung=61f79174722 b53l14565 240: number of 24040082.s: 63 is k 145668i016 4ks1E+-5014569768is, egy-s, >, k1168501 egy, 223e55 6 40450 is k 145668i016 4ks1E+-5014569768is, egy-s, >, k11685014569768i14607 6 :460 is k 145668i016 4ks1E+-5010569768is, egy-s, >, k1168is, egy, 14607 1 4092 is k 145668i016 4ks1E+-5014569768is, egy-s, >, k1168is,6 52. 14607 1 4920 is k 145668i016 4ks1E+-5014569768is, egy-s, >, k1168-s,922gy, 14607 6 :460 is k 145668i016 4ks1E+-5014569768i2, egy-s, >, k1168501 egy, 1460745 :460 is k 145668i016 4ks1E+-5014569768i2, egy-s, >, k1168501 egy, 14607 6 4092 is k 145668i016 4ks1E+-5010569768i2, egy-s, >, k1168is, egy, 223e55 1 4920 is k 145668i016 4ks1E+-5014569768i2, egy-s, >, k1168-01 egy, 1460745 :460 is k 145668i016 4ks1E+--014569768i2, egy-s, >, k1168is, egy5 1460745 76160 is k 145668i016 4ks1E+-5014569768i0, egy-s, >, k11685016 52. 0, egy-s4092 is k 145668i016 4ks1E+-5014569768is, egy-s, >, k1168501 egy, 24569768i14920 is k 145668i016 4ks1E+-5014569768i056976y-s, >, k11685014569768i4569768i :460 is k 145668i016 4ks1E+--014569768is, egy-s, >, k1168-01 egy, 24569768i76160 is k 145668i016 4ks1E+-5014569768i0, e-y-s, >, k11685016 52. 0, e-6 9000 is k 145668i016 4ks1E+-50145697-8i2, egy-s, >, k1168501 egy, 223e5501 14920 is k 145668i016 4ks1E+-50145697-8is, egy-s, >, k1168501 egy- 1460745 :460 is k 145668i016 4ks1E+- 0, e-6 2, egy-s, >, k1168501 egy- 1460745 76160 is k 145668i016 4ks1E+-5012, egy-45697-8is, >, k1168501 egy, 14607-6 9000 is k 145668i016 4ks1E+-50145697gy-45697-8is, >, k1168501 egy, 223e5501 :800 is k 145668i016 4ks1E+-50145697-8is, egy-s, >, k1168501922gy- 14607 6 :460 is k 145668i016 4ks1E+-501456975014569768is, >, k11685016 52.- 14607 6 76160 is k 145668i016 4ks1E+-5010569768is, e-y-s, >, k1168-01 egy, 214607e6 9000 is k 145668i016 4ks1E+-5012, egy-s, e-y-s, >, k11685014569768i1460701 :800 is k 145668i016 4ks1E+-50145697gy-s, e-y-s, >, k1168501 egy-2.25323e6 4450 is k 145668i016 4ks1E+-5014569768i4569768i256 >, k1168501 egy-2.25323e6 4324 is k 145668i016 4ks1E+-5012, egy-s, e68i256 >, k11685014569768i14607 6 056 4 is k 145668i016 4ks1E+-5010569768is, e68i256 >, k1168is, egy, 14607 1 4324 is k 145668i016 4ks1E+-5014569768is, egy-256 >, k1168is,6 52. 14607 1 40450 is k 145668i016 4ks1E+-5014569768is, egy-256 >, k1168is,922gy, 14607 6 :460 is k 145668i016 4ks1E+-50145697gy-4569768i256 >, k1168501 egy, 223e55 6 00920 is k 145668i016 4ks1E+-5012, egy-4569768i256 >, k1168501 egy, 223e55 1 4324 is k 145668i016 4ks1E+-5010569768i2, egy-256 >, k1168is, egy, 14607 6 40450 is k 145668i016 4ks1E+-5014569768i2, egy-256 >, k1168is, egy, 1460745 :460 is k 145668i016 4ks1E+-50145697-8i2, e-8i256 >, k1168501 egy, 223e5556 4092 is k 145668i016 4ks1E+-5014569768i0, egy-256 >, k11685016 52. 0, egy- 4324 is k 145668i016 4ks1E+-5012, egy-0, egy-256 >, k1168501 egy, 24569768i40450 is k 145668i016 4ks1E+-5010569768i0, egy-256 >, k11685010569768i0, egy- :460 is k 145668i016 4ks1E+-5014569768i0, e-8i256 >, k1168501 egy, 1344556 4092 is k 145668i016 4ks1E+-5014569768i0, e-8i256 >, k11685016 52. 0, e-6 14920 is k 145668i016 4ks1E+-50145697-8i2, egy-256 >, k1168501 egy, 223e5568i40450 is k 145668i016 4ks1E+-501456975012569768i256 >, k1168501 egy- 1460745 :460 is k 145668i016 4ks1E+-5010569768i2, e-8i256 >, k1168is, egy, 223e55-1 s4092 is k 145668i016 4ks1E+-5014569768i2, e-8i256 >, k1168501 egy-2.25323e6 4920 is k 145668i016 4ks1E+-5014569768i2, e-8i256 >, k1168501 egy, 223e5501 :460 is k 145668i016 4ks1E+-50145697-8is, e68i256 >, k1168501922gy- 14607 6 :460 is k 145668i016 4ks1E+-5014569768is, e-8i256 >, k1168is,6 52. 14607-1 s4092 is k 145668i016 4ks1E+-5010569768is, e-y-256 >, k1168is, egy, 14607e6 4920 is k 145668i016 4ks1E+-5014569768is, e-8i256 >, k11685014569768i1460701 :460 is k 145668i016 4ks1E+-5014569768is, e-8i256 >, k1168501 egy, 223e5501 9160 is k 145668i016 4ks1E+-5014569768i4569768i0, >, k1168501 egy, 223e5501 s4092 is k 145668i016 4ks1E+-5014569768i4569768i0, >, k11685014569768i1460701 :460 is k 145668i016 4ks1E+-5010569768is, egy-056 >, k1168is, egy, 14607e6 40450 is k 145668i016 4ks1E+-5014569768is, egy-056 >, k1168is,6 52. 14607-1 4324 is k 145668i016 4ks1E+-50145697-8is, e68i056 >, k1168501922gy- 14607 6 00920 is k 145668i016 4ks1E+-50145697gy-4569768i056 >, k1168501 egy, 223e5501 :460 is k 145668i016 4ks1E+-5014569768i2, e68i056 >, k1168501 egy-2.25323e6 40450 is k 145668i016 4ks1E+-5010569768i2, e68i056 >, k1168is, egy, 223e55-1 4324 is k 145668i016 4ks1E+-5012, e-y-4569768i056 >, k1168501 egy- 1460745 00920 is k 145668i016 4ks1E+-50145697-y-4569768i056 >, k1168501 egy-2.25323e6 4919 is k 145668i016 4ks1E+-50145697gy-0569768i056 >, k11685016 52. 0, e-6 40450 is k 145668i016 4ks1E+-5014569768i0569768i056 >, k1168501 egy, 225323e6 4324 is k 145668i008 4ks1E+-5010569768i0, egy-0, >, k11685014569768i4569768i456> compute*s, gnids: densit713000cutoff= 78i45697ff145616x5616x56167 41 1875 9768s 41 1875 per task) 9768fnc 10cutoff= 35i45697ff145616x5616x56167 41 745 9768s 41 745 per task) 9768fnc 20cutoff= 35i45697ff145616x5616x56167 41 750 9768s 41 750 per task) 9768fnc 30cutoff= 35i45697ff145616x5616x56167 41 747 9768s 41 747 per task) 9768fnc 40cutoff= 35i45697ff145616x5616x56167 41 736 9768s 41 736 per task) 9768fnc 50cutoff= 35i45697ff145616x5616x56167 41 729 9768s 41 729 per task) 9768fnc 60cutoff= 35i45697ff145616x5616x56167 41 750 9768s 41 750 per task) 9768fnc 70cutoff= 35i45697ff145616x5616x56167 41 734 9768s 41 734 per task) 9768fnc 80cutoff= 35i45697ff145616x5616x56167 41 747 9768s 41 747 per task) 9768fnc 90cutoff= 35i45697ff145616x5616x56167 41 737 9768s 41 737 per task) 9768fnc 100cutoff= 35i45697ff145616x5616x56167 41 737 9768s 41 737 per task) 9768fnc 110cutoff= 35i45697ff145616x5616x56167 41 747 9768s 41 747 per task) 9768fnc 120cutoff= 35i45697ff145616x5616x56167 41 747 9768s 41 747 per task) 9768fnc 130cutoff= 35i45697ff145616x5616x56167 41 745 9768s 41 745 per task) 9768fnc 140cutoff= 35i45697ff145616x5616x56167 41 729 9768s 41 729 per task) 9768fnc 150cutoff= 35i45697ff145616x5616x56167 41 736 9768s 41 736 per task) 9768fnc 160cutoff= 35i45697ff145616x5616x56167 41 736 9768s 41 736 per task) 9768fnc 170cutoff= 35i45697ff145616x5616x56167 41 737 9768s 41 737 per task) 9768fnc 180cutoff= 35i45697ff145616x5616x56167 41 729 9768s 41 729 per task) 9768fnc 190cutoff= 35i45697ff145616x5616x56167 41 729 9768s 41 729 per task) 9768fnc 200cutoff= 35i45697ff145616x5616x56167 41 737 9768s 41 737 per task) 9768fnc 210cutoff= 35i45697ff145616x5616x56167 41 729 9768s 41 729 per task) 9768fnc 220cutoff= 35i45697ff145616x5616x56167 41 737 9768s 41 737 per task) 9768fnc 230cutoff= 35i45697ff145616x5616x56167 41 736 9768s 41 736 per task) 9768fnc 240cutoff= 35i45697ff145616x5616x56167 41 737 9768s 41 737 per task) 9768fnc 250cutoff= 35i45697ff145616x5616x56167 41 729 9768s 41 729 per task) 9768fnc 260cutoff= 35i45697ff145616x5616x56167 41 748 9768s 41 748 per task) 9768fnc 270cutoff= 35i45697ff145616x5616x56167 41 734 9768s 41 734 per task) 9768fnc 280cutoff= 35i45697ff145616x5616x56167 41 747 9768s 41 747 per task) 9768fnc 290cutoff= 35i45697ff145616x5616x56167 41 737 9768s 41 737 per task) 9768fnc 300cutoff= 35i45697ff145616x5616x56167 41 737 9768s 41 737 per task) 9768fnc 310cutoff= 35i45697ff145616x5616x56167 41 734 9768s 41 734 per task) 9768fnc 320cutoff= 35i45697ff145616x5616x56167 41 733 9768s 41 733 per task) 9768fnc 330cutoff= 35i45697ff145616x5616x56167 41 725 9768s 41 725 per task) 9768fnc 340cutoff= 35i45697ff145616x5616x56167 41 748 9768s 41 748 per task) 9768fnc 350cutoff= 35i45697ff145616x5616x56167 41 729 9768s 41 729 per task) 9768fnc 360cutoff= 35i45697ff145616x5616x56167 41 747 9768s 41 747 per task) 9768fnc 370cutoff= 35i45697ff145616x5616x56167 41 725 9768s 41 725 per task) 9768fnc 380cutoff= 35i45697ff145616x5616x56167 41 733 9768s 41 733 per task) 9768fnc 390cutoff= 35i45697ff145616x5616x56167 41 734 9768s 41 734 per task) 9768fnc 400cutoff= 35i45697ff145616x5616x56167 41 729 9768s 41 729 per task) 9768fnc 410cutoff= 35i45697ff145616x5616x56167 41 737 9768s 41 737 per task) 9768fnc 420cutoff= 35i45697ff145616x5616x56167 41 748 9768s 41 748 per task) 9768fnc 430cutoff= 35i45697ff145616x5616x56167 41 734 9768s 41 734 per task) 9768fnc 440cutoff= 35i45697ff145616x5616x56167 41 748 9768s 41 748 per task) 9768fnc 450cutoff= 35i45697ff145616x5616x56167 41 737 9768s 41 737 per task) 9768fnc 460cutoff= 35i45697ff145616x5616x56167 41 737 9768s 41 737 per task) 9768fnc 470cutoff= 35i45697ff145616x5616x56167 41 729 9768s 41 729 per task) 9768fnc 480cutoff= 35i45697ff145616x5616x56167 41 729 9768s 41 729 per task) 9768fnc 490cutoff= 35i45697ff145616x5616x56167 41 737 9768s 41 737 per task) 9768fnc 500cutoff= 35i45697ff145616x5616x56167 41 736 9768s 41 736 per task) 9768fnc 510cutoff= 35i45697ff145616x5616x56167 41 747 9768s 41 747 per task) 9768fnc 520cutoff= 35i45697ff145616x5616x56167 41 747 9768s 41 747 per task) 9768fnc 530cutoff= 35i45697ff145616x5616x56167 41 745 9768s 41 745 per task) 9768fnc 540cutoff= 35i45697ff145616x5616x56167 41 729 9768s 41 729 per task) 9768fnc 550cutoff= 35i45697ff145616x5616x56167 41 736 9768s 41 736 per task) 9768fnc 560cutoff= 35i45697ff145616x5616x56167 41 747 9768s 41 747 per task) 9768fnc 570cutoff= 35i45697ff145616x5616x56167 41 725 9768s 41 725 per task) 9768fnc 580cutoff= 35i45697ff145616x5616x56167 41 733 9768s 41 733 per task) 9768fnc 590cutoff= 35i45697ff145616x5616x56167 41 734 9768s 41 734 per task) 9768fnc 600cutoff= 35i45697ff145616x5616x56167 41 729 9768s 41 729 per task) 9768fnc 610cutoff= 35i45697ff145616x5616x56167 41 745 9768s 41 745 per task) 9768fnc 620cutoff= 35i45697ff145616x5616x56167 41 733 9768s 41 733 per task) 9768fnc 630cutoff= 35i45697ff145616x5616x56167 41 725 9768s 41 725 per task) technieecup===9 569s: t1413dict= 5.80 ficticious mass 456666.- tolerance=.1001s66 7=== S7) 0.1001s66 7densit7) maximum itera*s, s = 14569( 14 in== 145 out= ) = === S71cis, e*s, = 8 d implem0nt5956)n lmbfgs itera*s, 81935ITERATION 7:l4u319i OOOOOOOOO20OOOOO 13put iters,,,,,,,,,,,E== S7130000 00DeltaE0000 00DeltaRho rrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrr 102. -a13609564278.+02444- 16579.s67 4446 21215.s65 202. -a13609564282.002444- 37141.s67 4446 931911s1- *** tolerance ok. itera*s, ter60022ed. 81935ITERATION END31999i OOOOOOOOO21OOOOO 13put8 usummary of results number of electr, s: 4.720up 414.0645697down 414.064569(reecuspace) === S71300Conta13609564282.00247 41-8i570231s,1/s, ) 0,b3203012520y9non-l13690215371s,407 41u8i34226.006/electr, ) 1225163 === S71300Con46 9552977128.00607 4146 23882.006/electr, ) exc-corr === S71300Conta13587410934.00147 41-8i89685.006/electr, ) 1285792 === S71300Conta13290833458.00247 41-8i645421s,1/s, ) K.S. kinetic === S71Con46 82466141251s,407 41u8i206171s,4/electr, ) K.S. V_l === S71300Conta13548831493.00247 41-8i387211s,4/electr, ) K.S. V_nl === S71300Conta13035609861.00607 41-6 458791-,4/electr, ) K.S. V_H225 === S7139non-l19105954261s,407 41u8i47765.006/electr, ) K.S. V_xc === S71300Conta14677379179.00147 41-8i116931s,1/electr, ) K.S. V_so === S71300Con46 0000000000.00607 4146 00000.006/electr, ) Vi41i2 Coeffici0nt 0Conta12226200050.001777353l14565 24040082.30>005 030225is-c23431622221253 0021444011E+-5014569768i4569768i456 12527-68-1.0>, ki0 5t22941168501 egy, 214607 1 4045061loui0 5417 64 5 538ococc4052752.00607 411.02i0 5416.68 k 89999 6 4052623.00607 411.02i0 5416.68 k 89999 6 80489057s64082.5>0193203014.24 5 538oc-8i1335761.00607 430>6354534605is56 1777353l14565 24040082.30>005 534625is k 7983347221253 0021444011E+-5014569768i4569768i456 12527-68-1.0>, ki0 5t229411685014569768i14607 6 :460320,b3203012520 k 3289058l145889831s,14560 91222203014.24 5 538oco c3296820.00607 418.9754534725i81k 8517 6 1784788.00607 414.8570 5416.68 k 89999-c=1.54566.00607 430>9554534725i81k 77353l14565 24040082.30>005 534625is k 145670650000 -0021444011E+-5014569768i4569768i456 12527-68-1.0>, ki0 5t22941168is, egy, 14607 1 4092cu0140241113p29411125 occ=2115222.00607 417.6614534725i81k 85174l11814325.00607 485465i0 5416.68 k 89999501 674801s,1456084.2654534605is56 179999-c=79375157s64082.->0163203014.24 5 577353l14565 24040082.30>005 4 is k 145670650000 -0021444011E+-5014569768is, egy-s, 12527-68-1.0>, ki0 5t22941168is,6 52. 14607 1 4920cu0140241113p29411125 occ=2906918.00607 4854913203014.24 5 538oco c17559921s,1456084.77i0 5416.68 k 899995015706503.s64082.59 5554534725i81k 85174l13552981.s64082.5-l967203014.24 5 577353l14565 24040082.30>005 5 is k 145670650000 -0021444011E+-5014569768i4569768i456 12527-68-1.0>, ki0 5t22941168-s,922gy, 14607 6 :46061loui0 5417 64 5 538ococc3599454700607 4191795203014.84411125 occ=2674453.00607 415427i0 5416.68 k 8999950151216487s64082.51.39 k 94i3553 k 90127- 1489876.s64082.30>467203014.24 5 577353l14565 24040082.30>005 630225is-c23431622221253 0021444011E+-5014569768i2569768i456 12527-68-1.0>, ki0 5t22941168501 egy, 1460745 :460320,b3203012520 k 3289058l145890191s,14560 91222203014.24 5 538oco c3296801.00607 418.9754534725i81k 8517 6 1784780.00607 414.8570 5416.68 k 89999-c=1.54513.00607 430>9554534725i81k 77353l14565 24040082.30>005 734625is k 7983347221253 0021444011E+-5014569768i2569768i456 12527-68-1.0>, ki0 5t22941168501 egy, 14607 6 4092cu0140241113p29411125 occ=45930431s,1456011f682203014.24 5 538oco c2802068.00607 4854625203014.84411125 occ=2463728.00607 416.70 k 94i3553 k 90127- 1849694.00607 4-5i4334534725i81k 77353l14565 24040082.30>005 834625is k 145670650000 -0021444011E+-5014569768i2569768i456 12527-68-1.0>, ki0 5t22941168is, egy, 223e55 1 4920320,b3203012520 k 3289058l145901331s,14560 91225203014.84411125 occ=3297158.00607 418.972203014.24 5 538oco c1784140.00607 414.8554534605is56 179999-c=1.54268.00607 430>9554534605is56 1777353l14565 24040082.30>005 9 is k 145670650000 -0021444011E+-5014569768i2569768i456 12527-68-1.0>, ki0 5t22941168is, egy, 1460745 :460cu0140241113p29411125 occ=2651910.00607 41542164534605is56 1799994l11933654700607 415=262203014.24 5 538oco c1297201.00607 413 143203014.24 5 538oc-8i33760897s64082.3s,9194534605is56 1777353l14565 24040082.30>00510 is k 145670650000 -0021444011E+-5014569768i2569768i456 12527-68-1.0>, ki0 5t22941168is, egy5 1460745 76160cu0140241113p29411125 occ=2651930.00607 41542164534605is56 1799994l11933750700607 415=262203014.24 5 538oco c12966171s,607 413 12i0 5416.68 k 89999-8i33704987s64082.3s,917203014.24 5 577353l14565 24040082.30>0051030225is-c23431622221253 0021444011E+-5014569768i0569768i456 12527-68-1.0>, ki0 5t229411685016 52. 0, egy-s4092cu0140241113p29411125 occ=2115224.00607 417.6614534725i81k 85174l11814373.00607 485465i0 5416.68 k 89999501 674461s,1456084.2654534605is56 179999-c=79377117s64082.->0163203014.24 5 577353l14565 24040082.30>0051534625is k 7983347221253 0021444011E+-5014569768i0569768i456 12527-68-1.0>, ki0 5t22941168501 egy, 24569768i14920320,b3203012520 k 3289058l145901431s,14560 91225203014.84411125 occ=3297122.00607 418.972203014.24 5 538oco c1784165.00607 414.8554534605is56 179999-c=1.54282.00607 430>9554534605is56 1777353l14565 24040082.30>0051534625is k 145670650000 -0021444011E+-5014569768i0569768i456 12527-68-1.0>, ki0 5t229411685014569768i0569768i :460cu0140241113p29411125 occ=40534371s,1456011f043203014.24 5 538occc=40532891s,1456011f043203014.24 5 538occc=80444047s64082.5>01894534605is56 179999-c=1336368.00607 430>6364534605is56 1777353l14565 24040082.30>00514 is k 145670650000 -0021444011E+-5014569768i0569768i456 12527-68-1.0>, ki0 5t22941168-01 egy, 24569768i76160320,b3203012520 k 3289058l14000059700607 41917964534605is56 1799994l12674894.00607 41542794534605is56 17999950151227327s64082.51.39 k 94i3553 k 90127- 14562487s64082.30>4694534605is56 1777353l14565 24040082.30>00515 is k 145670650000 -0021444011E+-5014569768i05697-8i456 12527-68-1.0>, ki0 5t229411685016 52. 0, ee6 9000cu0140241113p29411125 occ=2907632.00607 417.912203014.24 5 538oco c17557191s,14560 4.77i0 5416.68 k 8999950157043607s64082.59 552203014.24 5 538oco c3545309.s64082.5-l9654534605is56 1777353l14565 24040082.30>0051630225is-c23431622221253 0021444011E+-50145697-8i2569768i456 12527-68-1.0>, ki0 5t22941168501 egy, 223e5501 14920cu0140241113p29411125 occ=2906966.00607 417.913203014.24 5 538oco c17559921s,1456084.77i0 5416.68 k 8999950157060231s64082.59 5554534725i81k 85174l135526157s64082.5-l967203014.24 5 577353l14565 24040082.30>0051734625is k 7983347221253 0021444011E+-50145697-8i2569768i456 12527-68-1.0>, ki0 5t22941168501 egy- 1460745 :460cu0140241113p29411125 occ=2651893.00607 41542164534605is56 1799994l11933677700607 415=262203014.24 5 538oco c1297224.00607 413 143203014.24 5 538oc-8i33764147s64082.3s,9194534605is56 1777353l14565 24040082.30>0051834625is k 145670650000 -0021444011E+-50145697-8i2569768i456 12527-68-1.0>, ki0 5t22941168501 egy- 1460745 76160320,b3203012520 k 3289058l14000040.00607 41917964534605is56 1799994l12674918.00607 48542794534605is56 17999950151228727s64082.51.39 k 94i3553 k 90127- 14563797s64082.30>473203014.24 5 577353l14565 24040082.30>00519 is k 145670650000 -0021444011E+-5014569768i25697-8i456 12527-68-1.0>, ki0 5t22941168501 egy, 14607-6 900061loui0 5417 64 5 538ococc3599682.00607 4191795203014.84411125 occ=2675168.00607 48542800 5416.68 k 8999950151215347s64082.51.39 k 94i3553 k 90127- 1497224.s64082.30>4694534605is56 1777353l14565 24040082.30>00520 is k 145670650000 -0021444011E+-5014569768i25697-8i456 12527-68-1.0>, ki0 5t22941168501 egy, 223e5501 :800cu0140241113p29411125 occ=2651896.00607 41542164534605is56 1799994l11933830700607 415=262203014.24 5 538oco c12965921s,1456083 12i0 5416.68 k 89999-8i33698437s64082.3s,917203014.24 5 577353l14565 24040082.30>0052030225is-c23431622221253 0021444011E+-501456975014569768i456 12527-68-1.0>, ki0 5t22941168501922gy- 14607 6 :46061loui0 5417 64 5 538ococc3599488.00607 4191795203014.84411125 occ=2674421.00607 485427i0 5416.68 k 8999950151215947s64082.51.39 k 94i3553 k 90127- 1489906.s64082.30>467203014.24 5 577353l14565 24040082.30>0052534625is k 7983347221253 0021444011E+-501456975014569768i456 12527-68-1.0>, ki0 5t229411685016 52.- 14607 6 76160cu0140241113p29411125 occ=2651948.00607 41542164534605is56 1799994l11933723.00607 415=262203014.24 5 538oco c1296625.00607 483 12i0 5416.68 k 89999-8i33704937s64082.3s,917203014.24 5 577353l14565 24040082.30>0052534625is k 145670650000 -0021444011E+-5014569768i45697-8i456 12527-68-1.0>, ki0 5t22941168is, egy, 14607e6 9000cu0140241113p29411125 occ=2907626.00607 417.912203014.24 5 538oco c1755701.00607 414.77i0 5416.68 k 8999950157047387s64082.59 552203014.24 5 538oco c3545267.s64082.5-l9654534605is56 1777353l14565 24040082.30>00524 is k 145670650000 -0021444011E+-68i2569768i45697-8i456 12527-68-1.0>, ki0 5t229411685014569768i1460701 :800cu0140241113p29411125 occ=2651906.00607 41542164534605is56 1799994l11933820700607 415=262203014.24 5 538oco c12965961s,1456083 12i0 5416.68 k 89999-8i33697107s64082.3s,917203014.24 5 577353l14565 24040082.30>00525 is k 145670650000 -0021444011E+-5014569768i45697-8i456 12527-68-1.0>, ki0 5t22941168501 egy-2.25323e6 445061loui0 5417 64 5 538ococc3599299.00607 419179 k 94i3553 k 90127cc=2674599.00607 415427i0 5416.68 k 8999950151218737s64082.51.39 k 94i3553 k 90127- 1489699.s64082.30>467203014.24 5 577353l14565 24040082.30>0052630225is-c23431622221253 0021444011E+-5014569768i4569768i256 12527-68-1.0>, ki0 5t22941168501 egy-2.25323e6 4324320,b3203012520 k 3289058l14588826.00607 4191222203014.24 5 538oco c3296969.00607 418.972203014.24 5 538oco c17848321s,1456084.8570 5416.68 k 89999-c=1.51922.00607 430>9554534725i81k 77353l14565 24040082.30>0052734625is k 7983347221253 0021444011E+-5014569768i4569768i256 12527-68-1.0>, ki0 5t229411685014569768i14607 8i456> 0140241113p29411125 occ=4593204.00607 411f682203014.24 5 538oco c2801889.00607 415462 k 94i3553 k 90127cc=24637021s,1456086.70 k 94i3553 k 90127- 1849711700607 4-5i4334534725i81k 77353l14565 24040082.30>0052834625is k 145670650000 -0021444011E+-5014569768i4569768i256 12527-68-1.0>, ki0 5t22941168is, egy, 14607 1 4324320,b3203012520 k 3289058l14590192.00607 4191225203014.84411125 occ=3297148.00607 418.972203014.24 5 538oco c1784125.00607 414.8554534605is56 179999-c=1.54458.00607 430>9554534605is56 1777353l14565 24040082.30>00529 is k 145670650000 -0021444011E+-5014569768i4569768i256 12527-68-1.0>, ki0 5t22941168is,6 52. 14607 1 40450cu0140241113p29411125 occ=2651871.00607 41542164534605is56 1799994l11933724700607 415=262203014.24 5 538oco c12973621s,1456083 143203014.24 5 538oc-8i33772307s64082.3s,9194534605is56 1777353l14565 24040082.30>00530 is k 145670650000 -0021444011E+-5014569768i4569768i256 12527-68-1.0>, ki0 5t22941168is,922gy, 14607 6 :460cu0140241113p29411125 occ=2651986.00607 41542164534605is56 1799994l11933695.00607 415=262203014.24 5 538oco c12966431s,14560 3 12i0 5416.68 k 89999-8i33697657s64082.3s,917203014.24 5 577353l14565 24040082.30>0053030225is-c23431622221253 0021444011E+-5014569768i2569768i256 12527-68-1.0>, ki0 5t22941168501 egy, 223e55 6 00920 0140241113p29411125 occ=4593175.00607 411f682203014.24 5 538oco c2801921.00607 485462 k 94i3553 k 90127cc=24637071s,1456086.70 k 94i3553 k 90127- 1849708700607 4-5i4334534725i81k 77353l14565 24040082.30>0053534625is k 7983347221253 0021444011E+-5014569768i2569768i256 12527-68-1.0>, ki0 5t22941168501 egy, 223e55 1 4324 0140241113p29411125 occ=45408391s,1456012c3564534605is56 1799994l14540724700607 412c3564534605is56 1799994l13232231.00607 418.795203014.84411125 o-6 4526215.00607 4-6.8744534725i81k 77353l14565 24040082.30>0053534625is k 145670650000 -0021444011E+-5014569768i2569768i256 12527-68-1.0>, ki0 5t22941168is, egy, 223e55 1 40450cu0140241113p29411125 occ=39153391s,1456016 : k 94i3553 k 90127cc=38302371s,145601c=453k 94i3553 k 90127cc=38296721s,145601c=4554534725i81k 8517-6 2388859700607 4-6.503203014.24 5 577353l14565 24040082.30>00534 is k 145670650000 -0021444011E+-5014569768i2569768i256 12527-68-1.0>, ki0 5t22941168is, egy, 1460745 :460320,b3203012520 k 3289058l14589401.00607 4191223k 94i3553 k 90127cc=3296686.00607 418.9754534725i81k 8517 6 17847371s,1456014.8570 5416.68 k 89999-c=1.544801s,1456030>9554534605is56 1777353l14565 24040082.30>00535 is k 145670650000 -0021444011E+-5014569750145697-8i256 12527-68-1.0>, ki0 5t22941168501 egy, 223e5556 409261loui0 5417 64 5 538ococc3599890.00607 41917964534605is56 1799994l12675110.00607 41542794534605is56 17999950151211967s64082.51.39 k 94i3553 k 90127- 1498436.s64082.30>4694534605is56 1777353l14565 24040082.30>0053630225is-c23431622221253 0021444011E+-5014569768i0569768i256 12527-68-1.0>, ki0 5t229411685016 52. 0, egy- 4324320,b3203012520 k 3289058l145901931s,14560 91225203014.84411125 occ=3297113.00607 418.972203014.24 5 538oco c1784153.00607 414.8554534605is56 179999-c=1.544401s,1456030>9554534605is56 1777353l14565 24040082.30>0053734625is k 7983347221253 0021444011E+-5014569768i0569768i256 12527-68-1.0>, ki0 5t22941168501 egy, 24569768i40450cu0140241113p29411125 occ=39153071s,1456016 : k 94i3553 k 90127cc=38302371s,145601c=453k 94i3553 k 90127cc=38297071s,145601c=4554534725i81k 8517-6 2388865700607 4-6.503203014.24 5 577353l14565 24040082.30>0053834625is k 145670650000 -0021444011E+-5014569768i0569768i256 12527-68-1.0>, ki0 5t229411685014569768i0569768i :460320,b3203012520 k 3289058l14541192.00607 412c3570 5416.68 k 899998l14541172.00607 412c3570 5416.68 k 899998l13231438.00607 418.793k 94i3553 k 90127-6 4526347.00607 4-6.8754534605is56 1777353l14565 24040082.30>00539 is k 145670650000 -0021444011E+-5014569768i05697-8i256 12527-68-1.0>, ki0 5t22941168501 egy, 1344556 4092 0140241113p29411125 occ=4593276.00607 411f683k 94i3553 k 90127cc=2801531.00607 4854623k 94i3553 k 90127cc=24639141s,1456086.7054534605is56 179999-c=1849972.00607 4-5i4344534725i81k 77353l14565 24040082.30>00540 is k 145670650000 -0021444011E+-5014569768i05697-8i256 12527-68-1.0>, ki0 5t229411685016 52. 0, e-6 14920320,b3203012520 k 3289058l14000112.00607 41917964534605is56 1799994l12674982.00607 41542794534605is56 17999950151226197s64082.51.39 k 94i3553 k 90127- 14512820294082.30>473203014.24 5 577353l14565 24040082.30>0054030225is-c23431622221253 0021444011E+-501456975012569768i256 12527-68-1.0>, ki0 5t22941168501 egy, 223e5568i40450cu0140241113p29411125 occ=2651861.00607 41542164534605is56 1799994l11933734700607 415=262203014.24 5 538oco c12973571s,607 413 143203014.24 5 538oc-8i33773627s64082.3s,9194534605is56 1777353l14565 24040082.30>0054534625is k 7983347221253 0021444011E+-501456975012569768i256 12527-68-1.0>, ki0 5t22941168501 egy- 1460745 :460320,b3203012520 k 3289058l14589446.00607 4191223k 94i3553 k 90127cc=3296665.00607 418.9754534725i81k 8517 6 17847271s,1456014.8570 5416.68 k 89999-c=1.54498.00607 430>9554534605is56 1777353l14565 24040082.30>0054534625is k 145670650000 -0021444011E+-5014569768i25697-8i256 12527-68-1.0>, ki0 5t22941168is, egy, 223e5556 4092 0140241113p29411125 occ=4593256.00607 411f683k 94i3553 k 90127cc=2801542.00607 4854623k 94i3553 k 90127cc=2463930700607 416.7054534605is56 179999-c=1849984.00607 4-5i4344534725i81k 77353l14565 24040082.30>00544 is k 145670650000 -0021444011E+-68i2569768i45697-8i256 12527-68-1.0>, ki0 5t22941168501 egy-2.25323e6 4920320,b3203012520 k 3289058l145891831s,14560 91223k 94i3553 k 90127cc=3296775.00607 418.9754534725i81k 8517 6 17847931s,1456014.8570 5416.68 k 89999-c=1.54395.00607 430>9554534605is56 1777353l14565 24040082.30>00545 is k 145670650000 -0021444011E+-5014569768i45697-8i256 12527-68-1.0>, ki0 5t22941168501 egy, 223e5501 :460cu0140241113p29411125 occ=2651955.00607 41542164534605is56 1799994l11933609700607 415=262203014.24 5 538oco c12972231s,607 413 143203014.24 5 538oc-8i33754897s64082.3s,9194534605is56 1777353l14565 24040082.30>0054630225is-c23431622221253 0021444011E+-50145697-8i4569768i256 12527-68-1.0>, ki0 5t22941168501922gy- 14607 6 :460cu0140241113p29411125 occ=2651993.00607 41542164534605is56 1799994l11933677700607 415=262203014.24 5 538oco c12966471s,607 413 12i0 5416.68 k 89999-8i33698927s64082.3s,917203014.24 5 577353l14565 24040082.30>0054734625is k 7983347221253 0021444011E+-5014569768i45697-8i256 12527-68-1.0>, ki0 5t22941168is,6 52. 14607-1 s409261loui0 5417 64 5 538ococc3599934.00607 41917964534605is56 1799994l12675095.00607 41542794534605is56 17999950151211197s64082.51.39 k 94i3553 k 90127- 1498672.s64082.30>4694534605is56 1777353l14565 24040082.30>0054834625is k 145670650000 -0021444011E+-5014569768i45697-8i256 12527-68-1.0>, ki0 5t22941168is, egy, 14607e6 4920320,b3203012520 k 3289058l14000103.00607 41917964534605is56 1799994l12675023.00607 41542794534605is56 17999950151227367s64082.51.39 k 94i3553 k 90127- 14516200294082.30>473203014.24 5 577353l14565 24040082.30>00549 is k 145670650000 -0021444011E+-5014569768i45697-8i256 12527-68-1.0>, ki0 5t229411685014569768i1460701 :460cu0140241113p29411125 occ=2651948.00607 41542164534605is56 1799994l11933622.00607 415=262203014.24 5 538oco c1297251.00607 413 143203014.24 5 538oc-8i3375681.s64082.3s,9194534605is56 1777353l14565 24040082.30>00550 is k 145670650000 -0021444011E+-5014569768i45697-8i256 12527-68-1.0>, ki0 5t22941168501 egy, 223e5501 9160cu0140241113p29411125 occ=2906694.00607 4154913203014.24 5 538oco c1755998.00607 414.77i0 5416.68 k 8999950157067371s64082.59 5554534725i81k 85174l135547397s64082.5-l967203014.24 5 577353l14565 24040082.30>0055030225is-c23431622221253 0021444011E+-5014569768i4569768i056 12527-68-1.0>, ki0 5t22941168501 egy, 223e5501 s4092cu0140241113p29411125 occ=2115221.00607 48546614534725i81k 85174l11814098.00607 485465i0 5416.68 k 89999501 67634.00607 414.2664534605is56 179999-c=79366297s64082.3>0163203014.24 5 577353l14565 24040082.30>0055534625is k 7983347221253 0021444011E+-5014569768i4569768i056 12527-68-1.0>, ki0 5t229411685014569768i1460701 :460320,b3203012520 k 3289058l14590153.00607 4191225203014.84411125 occ=32973171s,607 418.973k 94i3553 k 90127cc=17840041s,1456014.8554534605is56 179999-c=1.54274.00607 430>9554534605is56 1777353l14565 24040082.30>0055534625is k 145670650000 -0021444011E+-5014569768i4569768i056 12527-68-1.0>, ki0 5t22941168is, egy, 14607e6 4045061loui0 5417 64 5 538ococc40536871s,1456011f0414534725i81k 85174l140532791s,1456011f043203014.24 5 538occc=80433707s64082.5>01894534605is56 179999-c=1336473.00607 430>637203014.24 5 577353l14565 24040082.30>00554 is k 145670650000 -0021444011E+-5014569768is, egy-056 12527-68-1.0>, ki0 5t22941168is,6 52. 14607-1 4324320,b3203012520 k 3289058l14000020.00607 41917964534605is56 1799994l126751271s,145601542794534605is56 17999950151245897s64082.51.39 k 94i3553 k 90127- 1452256.294082.30>473203014.24 5 577353l14565 24040082.30>00555 is k 145670650000 -0021444011E+-501456975014569768i056 12527-68-1.0>, ki0 5t22941168501922gy- 14607 6 00920cu0140241113p29411125 occ=2907608.00607 4854912203014.24 5 538oco c17556191s,14560 4.7770 5416.68 k 899998l157065057s64082.59 553k 94i3553 k 90127cc=3544974.s64082.5-l9654534605is56 1777353l14565 24040082.30>0055630225is-c23431622221253 0021444011E+-5014569768i2569768i056 12527-68-1.0>, ki0 5t22941168501 egy, 223e5501 :460320,b3203012520 k 3289058l145901431s,14560 91225203014.84411125 occ=32973191s,607 418.973k 94i3553 k 90127cc=17840061s,1456014.8554534605is56 179999-c=1.54263.00607 430>9554534605is56 1777353l14565 24040082.30>0055734625is k 7983347221253 0021444011E+-5014569768i2569768i056 12527-68-1.0>, ki0 5t22941168501 egy-2.25323e6 40450cu0140241113p29411125 occ=3915481.00607 416 :5203014.84411125 occ=38302391s,1456016 453k 94i3553 k 90127cc=3829510.00607 41c=4554534725i81k 8517-6 2388835700607 4-6.503203014.24 5 577353l14565 24040082.30>0055834625is k 145670650000 -0021444011E+-5014569768i2569768i056 12527-68-1.0>, ki0 5t22941168is, egy, 223e55-1 4324320,b3203012520 k 3289058l145413591s,1456012c35i0 5416.68 k 89999 6 4541155.00607 412c3570 5416.68 k 899998l13231295.00607 418.793k 94i3553 k 90127-6 4526373.00607 436.8754534605is56 1777353l14565 24040082.30>00559 is k 145670650000 -0021444011E+-50145697-8i2569768i056 12527-68-1.0>, ki0 5t22941168501 egy- 1460745 00920cu0140241113p29411125 occ=4593165.00607 411f682203014.24 5 538oco c2801585.00607 485462 k 94i3553 k 90127cc=2464001.00607 486.7054534605is56 179999-c=1850345700607 4-5i4344534725i81k 77353l14565 24040082.30>00560 is k 145670650000 -0021444011E+-50145697-8i2569768i056 12527-68-1.0>, ki0 5t22941168501 egy-2.25323e6 4919320,b3203012520 k 3289058l14000009700607 41917964534605is56 1799994l12675110.00607 41542794534605is56 17999950151234127s64082.51.39 k 94i3553 k 90127- 1452050.294082.30>473203014.24 5 577353l14565 24040082.30>0056030225is-c23431622221253 0021444011E+-5014569768i0569768i056 12527-68-1.0>, ki0 5t229411685016 52. 0, e-6 4045061loui0 5417 64 5 538ococc40536541s,1456011f0414534725i81k 85174l140532731s,1456011f043203014.24 5 538occc=80435117s64082.5>01894534605is56 179999-c=1336453.00607 430>637203014.24 5 577353l14565 24040082.30>0056534625is k 7983347221253 0021444011E+-5014569768i0569768i056 12527-68-1.0>, ki0 5t22941168501 egy, 20, e-6 4324320,b3203012520 k 3289058l14541338.00607 412c35i0 5416.68 k 89999 6 4541152.00607 412c3570 5416.68 k 899998l13231318.00607 418.793k 94i3553 k 90127-6 4526366.00607 436.8754534605is56 1777353l14565 24040082.30>0056534625is k 145670608000 -0021444011E+-5014569768i0569768i056 12527-68-1.0>, ki0 5t229411685014569768i0569768i056 4320,b3203012520 k 3289058l15035222.00607 413.702203014.24 5 538oco c5035111700607 413.7014534725i81k 85174l15035015.00607 413.7014534725i81k 8517-6 4945230700607 4-81k 54534725i81k 77T BAND === S7130Conta13609564282.002 === S.720Conta60022s, = 8i05666666666666670060 t22941 8i05666666666666670060 Writing Crys lographic Inform22s, File:./perm5/diamondfcc555.opt.cif 851- cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm5/diamondfcc.movecs == Timing cput1413720seconds 85prologu3 39non-l1906191s,0302ma720loop 39non-l1134251s,4302epilogu3 39non-l348653.006 39non-l3589101s,4302cput141/dict9non-l4364527s640000000(00000026 eval e*s, s,00000011 linesearches) T1413dp0nt doing 3333dict302FFTs 9non-l7376357s640o c28ND it^2> = 8i056666666iiming c 460 is k 145668i0rys lograp1113 c28ND it^2> = 8i056666666iiming a014569768i4569768i056 125271758,145geodesic 460 is k 145668i0181069768i056 696385758,145ffm_dgemm 460 is k 145668i055.opt.cif68i055.opt.cif145fmf_dgemm 460 is k 145668i055.opt.cif68i055.opt.cif145m_diag8s 4ize0 is k 145668i055.opt.cif68i055.opt.cif145m5/dm_tredq460 is k 145668i055.opt.cif68i055.opt.cif145m5/dm_getdiags is k 145668i055.opt.cif68i055.opt.cif145m5/dm_tqliq460 is k 145668i055.opt.cif68i055.opt.cif145m5/dm_411srt60 is k 145668i055.opt.cif68i055.opt.cif145exchange S71e 81935Is k 145668i0lin957lograp11343014565,145lo tolseudopot i372 k 145668i017 4212533 7765007e ok. non-lo tolseudopot i372 5668i0606503lograp1116490000 ,145 === S71pot i372 k 14k 145668i0228621253268i0l82.212530 5t=== S71C8-1erWri935Is k 1445668i0297904253268i06705712530 5tstr056ure fWriors is k000001170614565268i06c=3042530 5tphase fWriors is kk 145668i055.opt.cif68i055.opt.cif145maskon-land packon-l73763575668i0ry5 c12ograp1113 02700 ,145que527fft60 is k 143575668i0568999.cif68i02o c17logr145que527fft6(se2343) is k0000011289=2463938i0626521logr145que527fft6(message passon-)5668i0213l14563938i083l14700 ,145HFX1pot i37 is kk 145668i055.opt.cif68i055.opt.cif145qmmm LJ60 is k 14357145668i055.opt.cif68i055.opt.cif145qmmm residu37 Qis k 14357145668i055.opt.cif68i055.opt.cif14i81k uJOB COMPLETsultsts number of LFTs :4i81k 7) 0 < nwpd=a601D= == s=4006D= 58i056660231s-0600060 3 mode=brWrket ew 7) 0i0550 is k 1435714predicecs i056660231s-060006728i45555555555 -a13609564282.....S) ki0 5t22555555 -a1360956 07 413.70220000000000000000Geometry "geometry" -> "geometry"7 413.702200000000000000004446 21215.s65 202. -a1360956 Os 85prcoord silogangstroms6(s te by04008853l19892> rconvert6> ra.usec07 4NorrrrrrrrTa-l7376357s6C ==ge0 is X00000000000000Y00000000000000Z 0444604446 21215.s65 1215.s65 1215.s65 65 1215.s65 65 1215.s65 65 7 4131 C702200000000000000006055.o00000diamondfcc00000diamondfcc00000diamondfcc7 4132 C702200000000000000006055.o00000di71E+-79900000156710T 400000di710728i0 57 413.7Lattice Perance=.157 413.7 202. -a136096 07 413.7lattice looiors logangstroms6(s te by04008853l19892> rconvert6> ra.usec07 44444a13014.4401600015671000diam1 68i456> a23014.24 114.44501000diam1 68i456> a334605is56 179156710002.042 68i456> a 0.1001.445010b=.1001.445010c 0.1001.445018i456> alpha= ki0.962 beta= ki0.962 gamma= ki0.9628i456> omega 0.100601c07 44444reci 8 tolattice looiors loga.usc07 44444b13014.1.536c1755998000diamo 68i456> b23014.24 5 53111 0000diamo 68i456> b35416.685 3 6.685 3 6311629 68i8i456> Atomic Mass57 413.7 202. 6 07 413.7C70220000000000000060ondfcc7 07 413.70220**********************************************************7 413.70220*70220000000000000000000000000000000000000000000000000000*7 413.70220*7022000000000000000NWPW = 8C 81935I000000000000000*7 413.70220*70220000000000000000000000000000000000000000000000000000*7 413.70220*70[( OOOOOOOOO20/Stiefel5manifold implem 81935)]00*7 413.70220*70220000000000000000000000000000000000000000000000000000*7 413.70220*700000000[4NorthWest6C emistry implem 81935 ]000000000*7 413.70220*70000000000000000000000000000000000000000000000000000000*7 413.70220*7000000000000000vers935 #6010000d1/31/33 00000000000000*7 413.70220*70000000000000000000000000000000000000000000000000000000*7 413.70220*70Aolseudopot i37 plane- fi band str056ure 8nwpm000*7 413.70220*70with569768i056 12527samplon-lhif ame-l1zon-lchifted333*7 413.70220*70slab333and polymers.02. velopOOOby0Eric J. Bylaska0000*7 413.70220*70, Edoardo Apra33and Patrick Nicholsrrrrrrrrrrrr0000000*7 413.70220*70000000000000000000000000000000000000000000000000000000*7 413.70220**********************************************************7 413. uJOB ltaE0000000000 number of 9(reecuspace) lo85prdata569(reecuspace) ace) 69768ioun Z2527Vooiors do dfccmatch! 07 lseudopot i37 is dfcc S71ectly hift_cecs: C.cpp000000000000000000000000000000000000000000000 07 lseudopot i37 is dfcc S71ectly hift_cecs2. baOOb9768ioun 1252: C.cpp000000000000000000000000000000000000000000000 07 Gi056 hift_cecs_u3 39no n-l19061C.cpp 0Errif readon-lolog- baOOunitcput m5/dIgnored if th27fo68iwon-l7lerance=. is set m5/dset == Tolo_nolattice .tr0e. 0Errif readon-lolog- baOOunitcput m5/dIgnored if th27fo68iwon-l7lerance=. is set m5/dset == Tolo_nolattice .tr0e. 0Errif readon-lolog- baOOunitcput m5/dIgnored if th27fo68iwon-l7lerance=. is set m5/dset == Tolo_nolattice .tr0e. lo85prologu3 39non-l1906191s,0302ma720loop 07 Fixed i35 posi 3.0>, 28i === 8 sors uscs:0000000000000000 5 8 sor nwid00000000000:>, x>, x>, 0 5 erallel5mappon-l7376357s:000000000hil tcondp 3.8i456> bound7dow 3i 3perml19iodic 4(vers9353, e*s, 05 03022a136099999999= restricecs e*s, 0xchange- S71e 81935I= PBE96 (White3and Bird)7lerance=.iz81935conelem s lovolved in th27clu7) r.8i456> 1:7C70220 S727c ==ge:s,1/.7lmax=2 220 Smm3 0027s:0Perance=.izcs J.Phys.C em., vollmbf,7lege05015) Hamma5 psp 220lseudpot i37 type0 is k 5668i 220highest6ang 8r0 Smp252nt is k 56682 220lo tolot i37 uscs is k 56682 220 === non-lo tolrojec 3.0>,4 220 ecup=erm5/di8o c503585 c503585 === Sc ==ge:s00diamo atomic Smp2si .8i456>C k 5662 === S71300Conta13609564282.0024 a136098i570231s,1/s (fouri = 0,b320 === 07 413.3.0>13609564282.31s, a136098i570231s31s, (fouri = 0,b320 sul19cput.8i456> lattice:0000a13014.,1/93 02.36 851741 68i456> a23014.24 214.,1727 851741 68i456> a33014.1.36 82.36 835858 68i456> reci 8 t:4b13014.1.536c19999 6 45415 3 68i456> b23014755998000111 0005415 3 68i456> b33014.24 5 538oco c5011629 688i456> lattice:0000a=14.,1727 80b=.10,1727 800c 0.1,17278i456> alpha= ki0.962 beta= ki0.962 gamma= ki0.9628i456> volumes:000000074.6 e*s, 0wald 45697 .0 ec radous0231s3024 aand i0 5t2222222222222222222222madelung 0 07 4470588ib9768i056 1252.8i456> === 12527-68-13.0>, i0 5t22229411685011 egy ks92cu0140241113p294111252941>, k34725i81k 85174l11 532731s5t22229411685011 egy ks92cu0140241113p29411125 o1>, k34725i8 5 538o94l11933677705t22229411685011 egy ks92cu0140241113p29411125 o1>, k3472.84411125 occ=3297434705t22229411685011 egy ks92cu0,b3203012520 k 328 o1>, k3472.84614125 occ=3297023.05t22229411685011 egy ks92cu0,b0241113p294111252941>, k34725is56 1799994l11933622.05t22229411685011 egy ks92cu0140241113p29411125 o1>, k34725i8 k 90127cc=3296686.05t22229411685011 egy ks92cu0140241113p29411125 o1>, k34725i8153 90127cc=3296434705t22229411685011 egy ks92cu0140241113p29411125 o1>, k3472553 k 90127cc=3830023.05t22229411685011 egy ks92cu0,b0241113p29411125 o1>, k3472553 k 90127cc=3296622.05t22229411685011 egy ks92cu-140241113p29411125 o1>, k3472-is56 1799994l11933750.05t22229411685011 egy ks92cu0140241113p09411125 o1>, k34725i8614125 09411125 34705t22229411685011 egy ks92cu0143203012520 k 3289051>, k34725i81k 851 5 538o923.05t22229411685011 egy ks92cu.24 5 538oco c5025 o1>, k34725i8 5 538o 5 538o622.05t22229411685011 egy ks92cu-143203012520 k 3289051>, k3472-i81k 851 5 538o750.05t22229411685011 egy ks92cu0140241113p09411-25 o1>, k34725i8614125 09411-55701.05t22229411685011 egy ks92cu01402411-3p29411125 o1>, k34725i8 5 538oco c17559921s5t22229411685011 egy ks92cu01432030-3p29411125 o1>, k34725i856 1799994l11933677705t22229411685011 egy ks92cu.24 5 5-3p29411125 o1>, k34725i856 1799994l12674910.05t22229411685011 egy ks92cu014i0 5417 64 5 538oc1>, k34725i856 1799994l11-55701.05t22229411685011 egy ks92cu0140241117 64 5 538oc1>, k34725i856 1799994l119338331s5t22229411685011 egy ks92cu014i0 5417 64 5 538oc1>, k34725i8921 538oco c1755677705t22229411685011 egy ks92cu.240241113p29411125 o1>, k34725i86141238oco c1755910.05t22229411685011 egy ks92cu0140241113p29411-289051>, k3472-i81k 851co c1755701.05t22229411685011 egy ks92cu014i0 5417 29411-289051>, k34725i8 5 538o94l119338331s5t22229411685011 egy ks92cu014i0 5417 29411-289051>, k34725i8 k 90127cc=2674596.05t22229411685011 egy ks92cu0140241113p29411125 o1>, k34725i8 k 90127cc=2641152.05t22229411685011 egy ks92cu014i0 5417 29411125 o1>, k34725i8 5 538o94l11933000.05t22229411685011 egy ks92cu0140241113p29411125 o1>, k3472.84411125 occ=3297152.05t22229411685011 egy ks92cu0,b3203012520 k 328 o1>, k3472.84614125 occ=32972731s5t22229411685011 egy ks92cu0,b0241113p29411125 o1>, k3472.8456 1799994l11933695.05t22229411685011 egy ks92cu0140241117 64 5125 o1>, k34725i8 5 538oco c2801921.05t22229411685011 egy ks92cu014i0 5417 64 5125 o1>, k34725i8153 90127cc=3296152.05t22229411685011 egy ks92cu0140241113p29411125 o1>, k3472.84 k 90127cc=38302371s5t22229411685011 egy ks92cu0,b3203012529411125 o1>, k3472.84 k 90127cc=3296686.05t22229411685011 egy ks92cu014i0 5417 64 5 538oc1>, k34725i8 5 538oco c1-25 34705t22229411685011 egy ks92cu0143203012520 k 3289051>, k34725i8614125 09411125152.05t22229411685011 egy ks92cu014i0 5417 20 k 3289051>, k34725i8 k 90127cc=38302371s5t22229411685011 egy ks92cu0140241113p20 k 3289051>, k34725i80241113p20 k 328686.05t22229411685011 egy ks92cu0140241113p04 5 538oc1>, k34725i8 k 90127cc=2801534705t22229411685011 egy ks92cu0143203012520 k 538oc1>, k34725i8614125 09411-559921s5t22229411685011 egy ks92cu0140241113p29411125 o1>, k34725i8 5 538oco c17552731s5t22229411685011 egy ks92cu0140241113p29411125 o1>, k34725i8 k 90127cc=3296665.05t22229411685011 egy ks92cu0140241113p29411-25 o1>, k3472.84 k 90127cc=3801534705t22229411685011 egy ks92cu0143203012520 k 3289051>, k34725i856 1799994l11-559921s5t22229411685011 egy ks92cu0140241112520 k 3289051>, k34725i856 1799994l11933609705t22229411685011 egy ks92cu0140241113p29411125 o1>, k34725i8921 538oco c1755665.05t22229411685011 egy ks92culoui0 5417 64 5 538oc1>, k3472.84614125 occ=3801534705t22229411685011 egy ks92cu0140241113p29411-28 o1>, k3472.84411125 occ=3-559921s5t22229411685011 egy ks92cu014i0 5417 64 5 538oc1>, k34725i8 5 538o94l11933609705t22229411685011 egy ks92cu0140241117 64 5 538oc1>, k34725i8 5 538oco c1755990.05t22229411685011 egy ks92cu0140241113p3203012520 k>, k34725i8 5 538oco c1755098.05t22229411685011 egy ks92cu014i0 5417 64 512520 k>, k34725i8 5 538o94l11933677705t22229411685011 egy ks92cu0140241113p294111250 o1>, k3472.84411125 occ=3-552371s5t22229411685011 egy ks92cu0,b32030125294111250 o1>, k3472.84614125 occ=3801152.05t22229411685011 egy ks92cu0140241113p29411125 o1>, k34725i8921 538oco c1755921.05t22229411685011 egy ks92cu0143203012520 k 3289051>, k34725i856 1799994l11933686.05t22229411685011 egy ks92cu0140241113p294111259051>, k34725i8153 90127cc=3-552371s5t22229411685011 egy ks92cu0140241113p294111250 o1>, k3472.84 k 89999 6 4541155.05t22229411685011 egy ks92cu01402411-2520 k 3289051>, k34725i856 1738oco c2801585.05t22229411685011 egy ks92cu0140241113p20 k 3289051>, k34725i856 1799994l12675110.05t22229411685011 egy ks92cu0143203012500 k 3289051>, k34725i8614125 09411-552731s5t22229411685011 egy ks92cu0140241113p00 k 3289051>, k34725i8 k 89999 6 4541152.05t22229411685011 e08 ks92cu0140241113p20 k 32820 k>, k34725i8 5 538o 5 538o 5688i Smpu 81935al nwid3.8i456> density456> ecup== 78o 5 5ff850116x0116x0116 1875 fis 1875 per task, e*s, fifnc 1 ecup== 35o 5 5ff850116x0116x0116 745 fis 745 per task, e*s, fifnc 2 ecup== 35o 5 5ff850116x0116x0116 750 fis 750 per task, e*s, fifnc 3 ecup== 35o 5 5ff850116x0116x0116 749 fis 749 per task, e*s, fifnc 4 ecup== 35o 5 5ff850116x0116x0116 736 fis 736 per task, e*s, fifnc 5 ecup== 35o 5 5ff850116x0116x0116 735 fis 735 per task, e*s, fifnc 6 ecup== 35o 5 5ff850116x0116x0116 750 fis 750 per task, e*s, fifnc 7 ecup== 35o 5 5ff850116x0116x0116 734 fis 734 per task, e*s, fifnc 8 ecup== 35o 5 5ff850116x0116x0116 750 fis 750 per task, e*s, fifnc 9 ecup== 35o 5 5ff850116x0116x0116 737 fis 737 per task, e*s, fifnc 10 ecup== 35o 5 5ff850116x0116x0116 737 fis 737 per task, e*s, fifnc 11 ecup== 35o 5 5ff850116x0116x0116 749 fis 749 per task, e*s, fifnc 12 ecup== 35o 5 5ff850116x0116x0116 750 fis 750 per task, e*s, fifnc 13 ecup== 35o 5 5ff850116x0116x0116 745 fis 745 per task, e*s, fifnc 14 ecup== 35o 5 5ff850116x0116x0116 739 fis 739 per task, e*s, fifnc 15 ecup== 35o 5 5ff850116x0116x0116 736 fis 736 per task, e*s, fifnc 16 ecup== 35o 5 5ff850116x0116x0116 736 fis 736 per task, e*s, fifnc 17 ecup== 35o 5 5ff850116x0116x0116 737 fis 737 per task, e*s, fifnc 18 ecup== 35o 5 5ff850116x0116x0116 740 fis 740 per task, e*s, fifnc 19 ecup== 35o 5 5ff850116x0116x0116 745 fis 745 per task, e*s, fifnc 20 ecup== 35o 5 5ff850116x0116x0116 737 fis 737 per task, e*s, fifnc 21 ecup== 35o 5 5ff850116x0116x0116 735 fis 735 per task, e*s, fifnc 22 ecup== 35o 5 5ff850116x0116x0116 737 fis 737 per task, e*s, fifnc 23 ecup== 35o 5 5ff850116x0116x0116 736 fis 736 per task, e*s, fifnc 24 ecup== 35o 5 5ff850116x0116x0116 737 fis 737 per task, e*s, fifnc 25 ecup== 35o 5 5ff850116x0116x0116 735 fis 735 per task, e*s, fifnc 26 ecup== 35o 5 5ff850116x0116x0116 750 fis 750 per task, e*s, fifnc 27 ecup== 35o 5 5ff850116x0116x0116 734 fis 734 per task, e*s, fifnc 28 ecup== 35o 5 5ff850116x0116x0116 750 fis 750 per task, e*s, fifnc 29 ecup== 35o 5 5ff850116x0116x0116 737 fis 737 per task, e*s, fifnc 30 ecup== 35o 5 5ff850116x0116x0116 737 fis 737 per task, e*s, fifnc 31 ecup== 35o 5 5ff850116x0116x0116 734 fis 734 per task, e*s, fifnc 32 ecup== 35o 5 5ff850116x0116x0116 733 fis 733 per task, e*s, fifnc 33 ecup== 35o 5 5ff850116x0116x0116 734 fis 734 per task, e*s, fifnc 34 ecup== 35o 5 5ff850116x0116x0116 750 fis 750 per task, e*s, fifnc 35 ecup== 35o 5 5ff850116x0116x0116 745 fis 745 per task, e*s, fifnc 36 ecup== 35o 5 5ff850116x0116x0116 750 fis 750 per task, e*s, fifnc 37 ecup== 35o 5 5ff850116x0116x0116 734 fis 734 per task, e*s, fifnc 38 ecup== 35o 5 5ff850116x0116x0116 733 fis 733 per task, e*s, fifnc 39 ecup== 35o 5 5ff850116x0116x0116 734 fis 734 per task, e*s, fifnc 40 ecup== 35o 5 5ff850116x0116x0116 739 fis 739 per task, e*s, fifnc 41 ecup== 35o 5 5ff850116x0116x0116 737 fis 737 per task, e*s, fifnc 42 ecup== 35o 5 5ff850116x0116x0116 750 fis 750 per task, e*s, fifnc 43 ecup== 35o 5 5ff850116x0116x0116 734 fis 734 per task, e*s, fifnc 44 ecup== 35o 5 5ff850116x0116x0116 750 fis 750 per task, e*s, fifnc 45 ecup== 35o 5 5ff850116x0116x0116 737 fis 737 per task, e*s, fifnc 46 ecup== 35o 5 5ff850116x0116x0116 737 fis 737 per task, e*s, fifnc 47 ecup== 35o 5 5ff850116x0116x0116 745 fis 745 per task, e*s, fifnc 48 ecup== 35o 5 5ff850116x0116x0116 740 fis 740 per task, e*s, fifnc 49 ecup== 35o 5 5ff850116x0116x0116 737 fis 737 per task, e*s, fifnc 50 ecup== 35o 5 5ff850116x0116x0116 736 fis 736 per task, e*s, fifnc 51 ecup== 35o 5 5ff850116x0116x0116 749 fis 749 per task, e*s, fifnc 52 ecup== 35o 5 5ff850116x0116x0116 750 fis 750 per task, e*s, fifnc 53 ecup== 35o 5 5ff850116x0116x0116 745 fis 745 per task, e*s, fifnc 54 ecup== 35o 5 5ff850116x0116x0116 739 fis 739 per task, e*s, fifnc 55 ecup== 35o 5 5ff850116x0116x0116 736 fis 736 per task, e*s, fifnc 56 ecup== 35o 5 5ff850116x0116x0116 750 fis 750 per task, e*s, fifnc 57 ecup== 35o 5 5ff850116x0116x0116 734 fis 734 per task, e*s, fifnc 58 ecup== 35o 5 5ff850116x0116x0116 733 fis 733 per task, e*s, fifnc 59 ecup== 35o 5 5ff850116x0116x0116 734 fis 734 per task, e*s, fifnc 60 ecup== 35o 5 5ff850116x0116x0116 739 fis 739 per task, e*s, fifnc 61 ecup== 35o 5 5ff850116x0116x0116 745 fis 745 per task, e*s, fifnc 62 ecup== 35o 5 5ff850116x0116x0116 733 fis 733 per task, e*s, fifnc 63 ecup== 35o 5 5ff850116x0116x0116 725 fis 725 per task, techni tolerance=.1.8i456> 02epi7) 0000005.8000000ficticious5mass023400000.i tolerance=.1045656 (i05666) 0.1045656 (density, e*s, maximum i1erW 3p 00001 5 240400 in056001 nds 560 =8i056666c 81935I= i45555555555pace) OOOOOOOOO20n lmbfgs i1erW ace) uITERATION ltaE0000 3 number of i1errrrrrrrrrrrrE05666666666666DeltaE6666666DeltaRho07 4134446 21215.s65 202. -a1360999999999999999999999945555551000066667006708145652000666574945657 80 614565545555552000066667006708175652000666358135657 80 9co cE-1i *** tolerance ok. i1erW 1er66666ed. uITERATION END00000 4 number of i45555555555pace) e) 45697ry=== resul6666uspace) ace) === S71300Conta13609564282.0024 5 58i570231s,1/s 5 2re to 0,b320 > = 8i05i056666666666666670067081756520(000666570 45261/935) > = 07 413.701453y5668i017 98l82.0002 2404 90127914522/S71300Co) === S7105i0566666666660 9c66231784565 2404014039164522/S71300Co) exc- S7105i056666666666666358529150000 10(00066689614565 /S71300Co) === S71C05i05666666666666662853l111570620(000666644=1.541/935) K.S. kinetic5i0566665668i0l238352467002 2404 9020l145651/S71300Co) K.S. V_l05i05666666666666665516537=133620(0006663l8215651/S71300Co) K.S. V_nl5i05666666666666660250111=1.54274.001456762000 -/S71300Co) K.S. V_H===5i0566666 13735358002 2404 90478=18499/S71300Co) K.S. V_xc5i056666666666666427- 6981000 10(000666116845651/S71300Co) K.S. V_so5i0566666666660 0000000000565 240401400000565 /S71300Co) Vi2343 Coeffici2nt i6666663l140730=13361i0569768i056 12527-68-1.0>, k 0 5t22941168501 egy, 223e5501 s4092cu0140241113p294111258ococc3599299.00607 419179 k 94i3553 k 90127cc=2 532731s,1456011f043203014.24 5 538o412157067371s1 99418.793k 94i3553 k 901o412457067371s1 99418.793k 94i3553 k 9077cc=75565 24040085.30>0056534625is k 7983346= S.720Conta3.661E+-5014569768i2569768i256 12527-68-1.0>, k 0 5t229411685014569768i1460701 :460320,b3203012520 k 3288ococc3599299.00607 419179 k 94i3553 5 538o94l11755665.0,607 418.973k 94i3553 k 9012790517847271s,1412.30>0053534625is k 7556681491.54458.006073.30>0053534625is k 7551770974565 240400811E+-5014569768is k 7983460741253 0021444011E+-5014569768i0569768i056 12527-68-1.0>, k 0 5t22941168is, egy, 14607e6 4045061loui0 5417 64 5 538ococc3599299.00607 419179 k 94i3.84411125 occ=3297434700607 485465i0 5416.68 k 8999011c12972231s,60611E+-5014569768i8 k 8999009 1452256.294062.59 553k 94i3553 k 9015545151211967s64403.30>00550 is k 1458021641253 0021400821E+-5014569768i2569768i256 12527-68-1.0>, k 0 5t22941168is,6 52. 14607-1 4324320,b3203012520 k 3288ococc3599299.00607 419179 k 94i3.84614125 occ=3297023.00607 485465i0 5416.68 k 899953l=1336473.0940884-5i4344534725i81k 717353435547397s640811E+-5014569768i81k 75605144565 24040056014.8554534605is56 1799414491253 0021444021E+-5014569768i45697-8i256 12527-68-1.0>, k 0 5t22941168501922gy- 14607 6 00920cu0,b0241113p29411125294cc=2651986.00607 41542164534605is56 1799994l11933622.00607 415=262203014.24 5 5335881717847371s,14764-5i4344534725i81k 77664091452256.294084.30>473203014.24 5 57703l140565 2404003 430>9554534605is56 666594l201253 002144452.30>00560 i45697-8i256 12527-68-1.0>, k 0 5t22941168501 egy, 223e5501 :460320,b3203012520 k 3288ococc3599299.00607 419179 k 94i3553 k 90127cc=3296686.00607 418.9754534725i81k 8517900000 -0021,1412.30>0053534625is k 7556681479.54458.006073.30>0053534625is k 7551770974565 240400811E+-5014569768is k 7983460749253 0021444011E+-5014569768i0569768i056 12527-68-1.0>, k 0 5t22941168501 egy-2.25323e6 40450cu0140241113p294111258ococc3599299.00607 419179 k 94i3553153 90127cc=3296434700607 485462 k 94i3553 k 901278252464001.006074486.7054534605is56 1799784941452256.294052.30>0056534625is k 17994710T3375681.s66.611E+-5014569768is k 79838 69=24639141s44402.30>0055630225i0569768i056 12527-68-1.0>, k 0 5t22941168is, egy, 223e55-1 4324320,b3203012520 k 328294cc=2651986.00607 41542164534605is k 90127cc=3830023.00607 418.9754534725i81k 851748117847271s,141 416.7054534605is56 1796682731.544401s,1452.5>01894534605is56 1791774494565 240400821E+-5014569768is k 7983459259253 0021444012s, , k 0 5t22941168501 egy- 1460745 00920cu0,b0241113p29411125 o8l14589401.00607 4191223k 94i3553 k 90127cc=3296622.00607 415=262203014.24 5 538o40900565 2404768i413 143203014.24 5 538o241917847271s,5403413 143203014.24 5 538682891.54458.003.49430>9554534605is56 6663402381253 00214is541E+-5014569768i0569768i056 12527-68-1.0>, k10 5t22941168501 egy-2.25323e6 491932-140241113p29411125 o8l14589401.00607 4191223k 94i355356 1799994l11933750.00607 415=262203014.24 5 538o40958565 2404768i413 143203014.24 5 538o237833773627s64083.30>0053534625is k 75512858 BAND ===03.491E+-5014569768is k 7983434166253 00214is548E+-5014569768i0569768i056 12527-68-1.0>, k10 5t229411685016 52. 0, e-6 4045061loui0 5417 64 5 538ococc3599299.00607 419179 k 94i3553614125 09411125 34700607 485465i0 5416.68 k 8999011812972231s,60611E+-5014569768i8 k 899900939452256.294062.59 553k 94i3553 k 9015545621211967s64403.30>00550 is k 1458021801253 0021400821E+-5014569768i2569768i256 12527-68-1.0>, k10 5t22941168501 egy, 20, e-6 4324320,b3203012520 k 3288ococc3599299.00607 419179 k 94i3553 k 9012 5 538o923.00607 418.9754534725i81k 851748297847271s,141 416.7054534605is56 1796682747.544401s,1452.5>01894534605is56 1791774509565 240400821E+-5014569768is k 7983459268253 0021444012s, , k10 5t22941168is, egy, 14607e6 4045061loui0 5417 20 k 3288ococc3599299.00607 419179 k 94i3553i0 5417 20 k 328622.00607 415=262203014.24 5 534017974565 24040098418.793k 94i3553 k 901017114565 24040098413 143203014.24 5 537951503logra24040082.30>0055534625is k 798334310S.720Conta3.6 41c=4554534725ixa69768i056 12527-68-1.0>, k10 5t22941168is,6 52. 14607-1 4324320,b3203012520 k 3288ococc3599299.00607 419179 k 94i3-i81k 851 5 538o750.00607 415=262203014.24 5 5335844117847371s,14754-5i4344534725i81k 77661599452256.294084416.7054534605is56 1797T c1265 2404003 .30>00550 is k 145547947000 -002144409430>9554534605ixa69768i056 12527-68-1.0>, k10 5t22941168501 egy, 223e5501 :460cu0140241113p 5 5-538ococc3599299.00607 419179 k 94i3553614125 09411755701.00607 485465i0 5416.68 k 899953400565 240476874-5i4344534725i81k 71738014565 2404007 436.8754534605is56 1775583301565 240400511E+-5014569768is k 1799452l14553 0021444031E+-5014569768i45697-8i256 12527-68-1.0>, k10 5t22941168501922gy- 14607 6 :460cu0140241113p294111258ococc3599299.00607 419179 k 94i3553 5 538oco c17559921s0607 485465i0 5416.68 k 899953301336473.0940884-5i4344534725i81k 71735314565 240440811E+-5014569768i81k 75605481565 24040056014.8554534605is56 1799414286253 0021444021E+-5014569768i45697-8i256 12527-68-1.0>, k10 5t22941168501 egy-2.25323e6 40450cu0140241113p294111258ococc3599299.00607 419179 k 94i355356 1799994l11933677700607 415=262203014.24 5 538o40886565 2404768i413 143203014.24 5 538o242 BAND ===05403413 143203014.24 5 5386829 1452050.293.49430>9554534605is56 6663402581253 00214is541E+-5014569768i0569768i056 12527-68-1.0>, k10 5t22941168is, egy, 223e55-1 4324320,b3203013p294111258ococc3599299.00607 419179 k 94i355356 1799994l12674910.00607 415=262203014.24 5 5335842651245897s64082.30>0055630225is-c23437661601452256.294084416.7054534605is56 1797T 21253 2404003 .30>00550 is k 145547956500 -002144409430>9554534605ixa69768i056 12527-68-1.0>, k10 5t229411685014569768i1460701 :460cu0140241113p2 5 5-538ococc3599299.00607 419179 k 94i355356 1799994l11-55701.00607 415=262203014.24 5 5335857661245897s64082436.8754534605is56 17794l050000 -002194084430>637203014.24 5 575047353253 2404003 1E+-5014569768i81k 145549co 000 -00214440941c=4554534725ixa69768i056 12527-68-1.0>, k20 5t22941168501 egy-2.25323e6 4919320,b3203013p2 5 5-538ococc3599299.00607 419179 k 94i355356 1799994l119338331s0607 415=262203014.24 5 538o40948565 2404768i413 143203014.24 5 538o238063773627s64083.30>0053534625is k 75512858 4BAND ===03.491E+-5014569768is k 7983434038253 00214is548E+-5014569768i0569768i056 12527-68-1.0>, k20 5t229411685016 52. 0, e-6 4045061loui0 540,b0241113p294cc=2907608.00607 4854912203014.24 1 538oco c1755677700607 415=262203014.24 5 533588194565 240414764-5i4344534725i81k 7766407200 -002194084.30>473203014.24 5 57703l238565 2404003 430>9554534605is56 666594l192253 002144452.30>00560 i45697-8i256 12527-68-1.0>, k20 5t22941168501 egy, 20, e-6 4324320,b320300,b0241113p294cc=2907608.00607 4854912203014.246141238oco c1755910.00607 415=262203014.24 5 538o4097200 -002194018436.8754534605is56 1778o23721253 002164083.30>0053534625is k 75512858 6BAND ===03.491E+-5014569768is k 7983434097253 00214is548E+-5014569768i0569768i056 12527-68-1.0>, k20 5t22941168is, egy, 14607e6 4045061loui0 5417 64 5-538ococc3599299.00607 419179 k 94i3.84411125 occ=3-55701.00607 485465i0 5416.68 k 899953437565 240476874-5i4344534725i81k 717380151227367s6007 436.8754534605is56 1775583560565 240400511E+-5014569768is k 1799452344553 0021444031E+-5014569768i45697-8i256 12527-68-1.0>, k20 5t22941168is,6 52. 14607-1 43243213p29411125 o 5-538ococc3599299.00607 419179 k 94i3553 5 538o94l119338331s0607 415=262203014.24 5 538o40956565 2404768i413 143203014.24 5 538o21797253 002164083.30>0053534625is k 75512858 8BAND ===03.491E+-5014569768is k 7983433l29253 00214is548E+-5014569768i0569768i056 12527-68-1.0>, k20 5t22941168501 egy, 223e5501 :460cu0140241113p o 5-538ococc3599299.00607 419179 k 94i3553 k 90127cc=2674596.00607 415=262203014.24 5 5335881297847271s,14764-5i4344534725i81k 77664136565 24047625430>637203014.24 5 575039377565 2404003 430>9554534605is56 666594l178253 002144452.30>00560 i45697-8i256 12527-68-1.0>, k20 5t22941168501 egy, 223e5501 :460320,b320301253203013p2 5cc=2115221.00607 48546614534725i81k 85174l11814110.00607 41542794534605is56 17991790117840061s,1412.30>0053534625is k 7556681524BAND ===06073.30>0053534625is k 7551770984565 240440811E+-5014569768is k 7983460731253 0021444011E+-5014569768i0569768i056 12527-68-1.0>, k20 5t22941168501 egy-2.25323e6 40450cu0140241113p3203013p2 5cc=2115221.00607 48546614534725i8 5 538o94l11 8o 5688i07 485462 k 94i3553 k 901278311336453.006074486.7054534605is56 1799784888565 24047652.30>0056534625is k 1799470988565 24046.611E+-5014569768is k 79838 69=7253 002144402.30>0055630225i0569768i056 12527-68-1.0>, k20 5t22941168is, egy, 223e55-1 4324320,b320301253203013p2 5cc=2115221.00607 4854661453472.84411125 occ=3297110.00607 41542794534605is56 179917433000 -0021,141 416.7054534605is56 1796682732BAND ===06073.5>01894534605is56 1791774494565 240440821E+-5014569768is k 79834592=24639141s444012s, , k20 5t22941168501 egy- 1460745 00920cu0,b0241113p3203013p2 5cc=2115221.00607 4854661453472.84614125 occ=32972731s0607 415=262203014.24 5 538o40885565 2404768i413 143203014.24 5 538o242233773627s64083413 143203014.24 5 538682946BAND ===03.49430>9554534605is56 6663402682253 00214is541E+-5014569768i0569768i056 12527-68-1.0>, k30 5t22941168501 egy-2.25323e6 491932-140241113p3203013p2 5cc=2115221.00607 4854661453472.8456 1799994l11933695.00607 415=262203014.24 5 538o4097900 -002194018436.8754534605is56 1778o23721253 002164083.30>0053534625is k 755128582 BAND ===03.491E+-5014569768is k 7983433889253 00214is548E+-5014569768i0569768i056 12527-68-1.0>, k30 5t229411685016 52. 0, e-6 4045061loui0 5417 2203013p2 5cc=2115221.00607 48546614534725i8 5 538oco c2801921.00607 485462 k 94i3553 k 901278294565 24006074486.7054534605is56 1799784901336473.094052.30>0056534625is k 17994709157067371s46.611E+-5014569768is k 79838 69=8253 002144402.30>0055630225i0569768i056 12527-68-1.0>, k30 5t22941168501 egy, 20, e-6 4324320,b320301252203013p2 5cc=2115221.00607 48546614534725i8153 90127cc=3296152.00607 412c3570 5416.68 k 899927083231295.0060711E+-5014569768is k 1799927047.544401s060711E+-5014569768is k 1794l144151211967s68.74436.8754534605is56 14567321=1.54274.0444091E+-5014569768i0569768i056 12527-68-1.0>, k30 5t22941168is, egy, 14607e6 4045061loui0 5417 2203013p2 5cc=2115221.00607 48546614534725is k 90127cc=38302391s,1456016 453k 94i3553 k 901898423231318.008460418.793k 94i3553 k 903817193231318.008438436.8754534605is56 17738140 23888357006032.30>473203014.24 5-140394321.54274.0444511E+-5014569768i0569768i056 12527-68-1.0>, k30 5t22941168is,6 52. 14607-1 4324320,b320301252203013p2 5cc=2115221.00607 48546614534725is k 90127cc=3296686.00607 418.9754534725i81k 851772417840061s,1412430>637203014.24 5 5766817717847371s,6073413 143203014.24 5 538771446BAND ===040821E+-5014569768is k 7983458594565 240444061E+-5014569768i45697-8i256 12527-68-1.0>, k30 5t22941168501 egy, 223e5501 :460cu014024110,b32030-3p2 5cc=2115221.00607 48546614534725i8 5 538oco c1-25 34700607 415=262203014.24 5 5335858 8BAND ===04082418.793k 94i3553 k 9094l0549452256.294084430>637203014.24 5 575047125253 2404003 1E+-5014569768i81k 145549c43500 -00214440941c=4554534725ixa69768i056 12527-68-1.0>, k30 5t22941168501 egy, 223e5501 :460320,b320301250203013p2 5cc=2115221.00607 48546614534725i8614125 09411125152.00607 41542794534605is56 17991743397847271s,141 416.7054534605is56 1796682746BAND ===06073.5>01894534605is56 1791774506565 240440821E+-5014569768is k 7983459284565 240444012s, , k30 5t22941168501 egy-2.25323e6 40450cu0140241113p0203013p2 5cc=2115221.00607 48546614534725i8 k 90127cc=38302371s,1456016 453k 94i3553 k 9018984T3375681.s08460418.793k 94i3553 k 903817219231318.008438436.8754534605is56 1773814046BAND ===06032.30>473203014.24 5-140394325.54274.0444511E+-5014569768i0569768i056 12527-68-1.0>, k30 5t22941168is, egy, 223e55-1 4324320,b320301250203013p2 5cc=2115221.00607 48546614534725i8320301250203013p686.00607 418.9754534725i81k 89924731253 002106071416.7054534605is56 1799924717.544401s06071486.7054534605is56 1794l18948565 24048.75.30>0056534625is k 79867313297847271s44408418.793k 94i3550569768i056 12527-68-1.0>, k30 5t229411685014569768i1460701 :460cu0140241113p02030-3p2 5cc=2115221.00607 48546614534725i8 k 90127cc=2801534700607 485462 k 94i3553 k 901277439565 24006074430>637203014.24 5 572790011452256.2940594-5i4344534725i81k 77450098565 24046.66436.8754534605is56 14538 5584565 24044404.30>473203014.20569768i056 12527-68-1.0>, k40 5t22941168501 egy-2.25323e6 4919320,b3203013p02030-3p2 5cc=2115221.00607 48546614534725i8614125 09411-559921s0607 415=262203014.24 5 533584422BAND ===040824-5i4344534725i81k 77661618452256.294084416.7054534605is56 1797T 27253 2404003 .30>00550 is k 145547969300 -002144409430>9554534605ixa69768i056 12527-68-1.0>, k40 5t229411685016 52. 0, e-6 4045061loui0 540,b2203013p2 5cc=2115221.00607 48546614534725i8 5 538oco c17552731s0607 415=262203014.24 5 538o40877565 2404768i413 143203014.24 5 538o24232BAND ===04083413 143203014.24 5 538682942BAND ===03.49430>9554534605is56 6663402791253 00214is541E+-5014569768i0569768i056 12527-68-1.0>, k40 5t22941168501 egy, 20, e-6 4324320,b320300,b2203013p2 5cc=2115221.00607 48546614534725i8 5 5-127cc=3296686.00607 418.9754534725i81k 851772697840061s,1412430>637203014.24 5 5766817527847371s,6073413 143203014.24 5 538771445BAND ===040821E+-5014569768is k 7983458606565 240444061E+-5014569768i45697-8i256 12527-68-1.0>, k40 5t22941168is, egy, 14607e6 4045061loui0 5417 22030-3p2 5cc=2115221.00607 48546614534725is k 90127cc=3801534700607 485462 k 94i3553 k 901277471565 24006074430>637203014.24 5 5727900233773627s640594-5i4344534725i81k 77450101336473.096.66436.8754534605is56 14538 5588565 24044404.30>473203014.20569768i056 12527-68-1.0>, k40 5t22941168is,6 52. 14607-1 43243213p2941112532030-3p2 5cc=2115221.00607 48546614534725i856 1799994l11-559921s0607 418.9754534725i81k 851771887840061s,1412430>637203014.24 5 5766817997847371s,6073413 143203014.24 5 538771455BAND ===040821E+-5014569768is k 7983458573565 240444061E+-5014569768i45697-8i256 12527-68-1.0>, k40 5t22941168501 egy, 223e5501 :460cu0140241113p32030-3p2 5cc=2115221.00607 48546614534725i856 1799994l11933609700607 415=262203014.24 5 538o40912565 2404768i413 143203014.24 5 538o241 4BAND ===04083413 143203014.24 5 538682905BAND ===03.49430>9554534605is56 6663402211253 00214is541E+-5014569768i0569768i056 12527-68-1.0>, k40 5t22941168501922gy- 14607 6 :460cu0140241113p3203013p2 5cc=2115221.00607 48546614534725i8921 538oco c1755665.00607 415=262203014.24 5 538o40985565 2404768i436.8754534605is56 1778o23700565 24044083.30>0053534625is k 7551285822BAND ===03.491E+-5014569768is k 7983433l28253 00214is548E+-5014569768i0569768i056 12527-68-1.0>, k40 5t22941168501 egy-2.25323e6 40450cu0,b0241113p32030-3p2 5cc=2115221.00607 48546614534725is614125 occ=3801534700607 415=262203014.24 5 533585847.544401s,4082418.793k 94i3553 k 9094l053200 -0021940831E+-5014569768i3 k 905047052253 2404003 1E+-5014569768i81k 145549c511253 00214440941c=4554534725ixa69768i056 12527-68-1.0>, k40 5t22941168is, egy, 223e55-1 4324320,b3203012532030-3p2 5cc=2115221.00607 48546614534725is411125 occ=3-559921s0607 415=262203014.24 5 533584333BAND ===040824-5i4344534725i81k 77661638452256.294084416.7054534605is56 1797T 703logra2404003 .30>00550 is k 145547989100 -002144409430>9554534605ixa69768i056 12527-68-1.0>, k40 5t229411685014569768i1460701 :460cu0140241113p32030-3p2 5cc=2115221.00607 48546614534720,b3203012594l11933609700607 415=262203014.24 5 538o40907565 2404768i413 143203014.24 5 538o241933773627s64083413 143203014.24 5 538682921BAND ===03.49430>9554534605is56 6663402303logra2404is541E+-5014569768i0569768i056 12527-68-1.0>, k50 5t22941168501 egy-2.25323e6 4919320,b3203013p32030-3p2 5cc=2115221.00607 48546614534720,b 5 538oco c1755990.00607 485465i0 5416.68 k 899953l2200 -0021940884-5i4344534725i81k 71735347BAND ===040811E+-5014569768i81k 75605853565 24040056014.8554534605is56 1799414916453 0021444021E+-5014569768i45697-8i256 12527-68-1.0>, k50 5t22941168501 egy, 223e5501 s4092cu0140241113p294111250 5cc=2115221.00607 48546614534720,b 5 538oco c1755098.00607 485465i0 5416.68 k 899901098565 240460611E+-5014569768i8 k 8999009 000 -002194062.59 553k 94i3553 k 9015546351227367s60003.30>00550 is k 14580213 000 -0021400821E+-5014569768i2569768i256 12527-68-1.0>, k50 5t229411685014569768i1460701 :460320,b3203012520 k 3280 5cc=2115221.00607 48546614534720,b3203012594l11933686.00607 418.9754534725i81k 851748 BAND ===0141 416.7054534605is56 1796682216BAND ===06073.5>01894534605is56 1791774463BAND ===040821E+-5014569768is k 7983459259253 0021444012s, , k50 5t22941168is, egy, 14607e6 4045061loui0 5417 64 5 530 5cc=2115221.00607 48546614534725is411125 occ=3-552731s,1456011f043203014.24 5 538o179651245897s40098418.793k 94i3553 k 9010171931245897s40098413 143203014.24 5 537958792253 002140082.30>0055534625is k 7983343124565 2404446 41c=4554534725ixa69768i056 12527-68-1.0>, k50 5t22941168is,6 52. 14607-1 4324320,b3203012520 k 3280 5cc=2115221.00607 48546614534725is614125 occ=3801152.00607 415=262203014.24 5 533584382BAND ===040824-5i4344534725i81k 77661677452256.294084416.7054534605is56 1797T 6182logra2404003 .30>00550 is k 145549000200 -002144409430>9554534605ixa69768i056 12527-68-1.0>, k50 5t22941168501 egy, 223e5501 :460cu014024110,b20 k 3280 5cc=2115221.00607 48546614534720,b921 538oco c1755921.00607 485465i0 5416.68 k 899953425565 24047687416.7054534605is56 179 4479851227367s6007 436.8754534605is56 1775584013565 240400511E+-5014569768is k 1799452334553 0021444031E+-5014569768i45697-8i256 12527-68-1.0>, k50 5t22941168501 egy, 223e5501 :460320,b3203012520 k 3280 5cc=2115221.00607 48546614534720,b56 1799994l11933686.00607 418.9754534725i81k 851748 1BAND ===0141 416.7054534605is56 1796682216BAND ===06073.5>01894534605is56 1791774464BAND ===040821E+-5014569768is k 7983459254253 0021444012s, , k50 5t22941168501 egy-2.25323e6 40450cu0140241113p294111250 5cc=2115221.00607 48546614534720,b153 90127cc=3-552371s,1456016 453k 94i3553 k 901898463231318.008460418.793k 94i3553 k 903817154565 24040038436.8754534605is56 17738140 57067371s1 32.30>473203014.24 5-1403943 4BAND ===444511E+-5014569768i0569768i056 12527-68-1.0>, k50 5t22941168is, egy, 223e55-1 4324320,b3203012520 k 3280 5cc=2115221.00607 48546614534725is k 89999 6 4541155.00607 418.9754534725i81k 89924784565 24006071416.7054534605is56 1799924707.544401s06071486.7054534605is56 1794l189127847371s,6075.30>0056534625is k 7986731334BAND ===44408418.793k 94i3550569768i056 12527-68-1.0>, k50 5t229411685014569768i1460701 :460cu01402411-2520 k 3280 5cc=2115221.00607 48546614534720,b56 17-127cc=3296921.00607 485465i0 5416.68 k 8912774457067371s16074430>637203014.24 5 572790039452256.2940594-5i4344534725i81k 774501 1452256.296.66436.8754534605is56 14538 56T3375681.s44404.30>473203014.20569768i056 12527-68-1.0>, k60 5t22941168501 egy-2.25323e6 4919320,b32030-2520 k 3280 5cc=2115221.00607 48546614534720,b56 1799994l12675110.00607 415=262203014.24 5 533584378BAND ===040824-5i4344534725i81k 77661669452256.294084416.7054534605is56 1797T 6192253 00214003 .30>00550 is k 145547991800 -002144409430>9554534605ixa69768i056 12527-68-1.0>, k60 5t229411685016 52. 0, e-6 4045061loui0 5417 64 5 530 5cc=2115221.00607 48546614534720,b614125 09411-552731s0607 415=262203014.24 5 5340179711245897s40098418.793k 94i3553 k 9010171651245897s40098413 143203014.24 5 537958850253 002140082.30>0055534625is k 7983343118565 2404446 41c=4554534725ixa69768i056 12527-68-1.0>, k60 5t22941168501 egy, 20, e-6 4324320,b3203012520 k 3280 5cc=2115221.00607 48546614534720,b 5 538o09411-55155.00607 418.9754534725i81k 89924763231318.006071416.7054534605is56 1799924709.544401s06071486.7054534605is56 1794l189227847371s,6075.30>0056534625is k 7986731333BAND ===44408418.793k 94i3550569768i056 12527-68-1.0>, k60 5t22941168is, e08, 223e55-1 4324320,b3203012520 k 3280 5cc=2115221.00607 48546614534720,b3203012520 k 3280 5c00607 418.9754534725i81k 85018118565 2401446 41c=4554534725i81k 850180851227367s1446 41c=4554534725i81k 85017956565 2401446 41c=4554534725i81k 7986944632BAND ===-8 eg1E+-5014569768i25T = BAND5i0566666666666667006708175652 === S3609Conta66666 ac p 000280 5555555555555BAND0 p661453000280 5555555555555BAND0 ======================== =OOOOdi2nt c 81935I= ======================== Trans 81935Iforce removed:371s,0280 5551s,0280 5551s,0280 555) i45555555555pace) e) I35IOOOdi2nts6uspace) ace) I35IPosi 3:4555555551 C555571s,0280 5551s,0280 5551s,0280 555 ) - fixed4555555552 C555571s,00036489555520364051s,02896512 ) - fixed45I35IForce3:4555555551 C555571s,0280 5551s,0280 5551s,0280 555 )4555555552 C555571s,0280 5551s,0280 5551s,0280 555 )455555555C.O.M.571s,0280 5551s,0280 5551s,0280 555 )455555555 6uspace) ace) 455555555 6|F|55555 6u000280 5555BAND455555555 6|F|/nS71C0u000280 5555BAND455555555 6max|Fatom|u000280 5555BAND0021444555eV/Angstrom) i45pseudopot2nt343 is not correctlyIformatted: 5C.cpp2 pseudopot2nt343 is not correctlyIformatted-bad b9768iou6 1252: 5C.cpp2 Gi05666edIformatted_stress_filename: ./perm5/C.cpp2 ====================== =OStress c 81935I= ====================== i45555555555pace) e) ke6uspace) ace)4555555S0u0002144443423 1790,b67163 2144455535 )455555555 6571s,0280 551214444162281s,0280 552 )455555555 6571s,028474931s,0284749221444442392 )455555555 6uspace) ace) 455555555 6|S|55555 = 7746613361i55555555 6pressure6u -83315651 au455555555 65555555 6u -83855653 Mbar455555555 65555555 6u -83855655 GPa455555555 65555555 6u -8385BAN9 atm ====================== =OStress c 81935I= ====================== i45555555555pace) e) coulomb6uspace) ace)4555555S0u00021442807852000028039151s,0280 515 )455555555 6571s,0280 517214428067481s,0280 5172)455555555 6571s,028027691s,028027691s,42808279 )455555555 6uspace) ace) 455555555 6|S|55555 = 7143394522i55555555 6pressure6u -876100 -0au455555555 65555555 6u -82233772 Mbar455555555 65555555 6u -82233774 GPa455555555 65555555 6u -8221BAN8 atm ====================== =OStress c 81935I= ====================== i45555555555pace) e) lo touspace) ace)4555555S0u00021402804997214428025591s,42800045 )455555555 6571s,428000751s,028042911s,42800069 )455555555 6571s,428018091s,428018151s,02807315 )455555555 6uspace) ace) 455555555 6|S|55555 = 79205800 -i55555555 6pressure6u 2848700 -0au455555555 65555555 6u 71433772 Mbar455555555 65555555 6u 71433774 GPa455555555 65555555 6u 7141BAN8 atm ====================== =OStress c 81935I= ====================== i45555555555pace) e) nonlo touspace) ace)4555555S0u00021402804862214428024351s,42800053 )455555555 6571s,428000051s,02804208 ,428000051)455555555 6571s,428017221s,428017221s,02807158 )455555555 6uspace) ace) 455555555 6|S|55555 = 78933200 -i55555555 6pressure6u 2847400 -0au455555555 65555555 6u 71403772 Mbar455555555 65555555 6u 71403774 GPa455555555 65555555 6u 71384528 atm ====================== =OStress c 81935I= ====================== i45555555555pace) e) xc1ouspace) ace)4555555S0u000214028271891s,428136551s,42800004 )455555555 6571s,42800007 80 235431s,42800007 )455555555 6571s,4280961721442809617214 8999839 )455555555 6uspace) ace) 455555555 6|S|55555 = 749914565 i55555555 6pressure6u 2826512458au455555555 65555555 6u 77803772 Mbar455555555 65555555 6u 77803774 GPa455555555 65555555 6u 770000 8 atm ====================== =OStress c 81935I= ====================== i45555555555pace) e) xcouspace) ace)4555555S0u000214028271891s,428136551s,42800004 )455555555 6571s,42800007 80 235431s,42800007 )455555555 6571s,4280961721442809617214 8999839 )455555555 6uspace) ace) 455555555 6|S|55555 = 749914565 i55555555 6pressure6u 2826512458au455555555 65555555 6u 77803772 Mbar455555555 65555555 6u 77803774 GPa455555555 65555555 6u 770000 8 atm ====================== =OStress c 81935I= ====================== i45555555555pace) e) ewaldouspace) ace)4555555S0u00021401807034214428524881s,0280 518 )455555555 6571s,0280 5331s,028909791s,0280 532 )455555555 6571s,933671161s,9336711521401811398 )455555555 6uspace) ace) 455555555 6|S|55555 = 719294565-i55555555 6pressure6u 281T3375-0au455555555 65555555 6u 73014523 Mbar455555555 65555555 6u 73014525 GPa455555555 65555555 6u 98698BAN9 atm ====================== =OStress c 81935I= ====================== i45555555555pace) e) > = gOOdi2nt uspace) ace)4555555S0u000214028000411s,428000041s,0280 511 )455555555 6571s,0280 5191s,0280 5451s,0280 5191)455555555 6571s,42800002 s,42800053 s,0280 539 )455555555 6uspace) ace) 455555555 6|S|55555 = 7785212533i55555555 6pressure6u 2841925330au455555555 65555555 6u 712512273Mbar455555555 65555555 6u 71233772 GPa455555555 65555555 6u 71227846 atm 07 485466dE/da555 6u 1s,0280 5457 485466dE/db555 6u 1s,0280 5457 485466dE/dc555 6u 1s,0280 5457 485466dE/dalpha6u 1s,0280 5937 485466dE/dbeta 6u 1s,0280 510 5t22466dE/dgamma6u 1s,42800047 ====================== =OStress c 81935I= ====================== i45555555555pace) e) Intern Stress Tensor6uspace) ace)4555555S0u00021442800002 s,42800051 s,42800051 )455555555 6571s,428000011s,428000041s,42800051 )455555555 6571s,428000011s,4280000121442800002 )455555555 6uspace) ace) 455555555 6|S|55555 = 75791800 4i55555555 6pressure6u -828625340au455555555 65555555 6u -884100 2 Mbar455555555 65555555 6u -884178400GPa455555555 65555555 6u -833000 4 atm 07 Writing Crys= logOOphic Informat935IFile:./perm5/diamondfcc555.opt.cif4555- cell not shif6edI(nwpw:cif_shif6_cell .false.) output psi filename:./perm5/diamondfcc.movecs == Timing == icput2epiin seconds 6prologu71056 612 1BAN-i55main loop056 332897253-i55epilogu71056 3433774522 > = 8i0556 528944565-i55cput2ep/7) 23294565 555 6571s, 27 eval 81935s,1s, 11 linesearches) i4T2epi7p2nt doing > = 8i05566667) i55FFTs 78630800 -0 986912245530 5tdot products 240674565 5 78913835530 5tgeodesic 185118565 0,b6856215530 5tffm_dgemm 0 5555BAND00280 5555BAND455fmf_dgemm 0 5555BAND00280 5555BAND455m_diagon ize 0 5555BAND00280 5555BAND45555- m_tredq 0 5555BAND00280 5555BAND45555- m_getdiags 0 5555BAND00280 5555BAND45555- m_tqliq 0 5555BAND00280 5555BAND45555- m_eigsrt 0 5555BAND00280 5555BAND455exchange corre 81935I 96481800 -0 983573405530 5tlo topseudopot2nt343s 1337012532,02849520400 4i55non-lo topseudopot2nt343s 10107745225 983743595530 5t === S71pot2nt343s 2404412532,02889053700 4i55=== S71Cinterac1935I 46993700 -0 981740515530 5tstructure6fac1ors 46558125320 9817243700 37 4phase6fac1ors 0 5555BAND00280 5555BAND455masking and packing 9430=130 -0 983492862530 5tqueu71fft 592546BAND002821946100 - 5tqueu71fft (se2343) 342933BAND 2751000 - 5tqueu71fft (message passing) 221574565 5 78206435530 5tHFX1pot2nt343 0 5555BAND00280 5555BAND455qmmm LJ 0 5555BAND00280 5555BAND455qmmm residu43 Q 0 5555BAND00280 5555BAND45455555 uJOB COMPLET0000000 6 number of i55S) E05666666666Delta E666Gmax66666Grms Xrms Xmax666W lt2epi55999934446 21215.s65 15.s65 15.s65 15.s65 15.s65 15.s65 15.s65 @ k20 -11.0067081740182D-051s280 5451s280 52D00280 51412280 5281s,021 78455555555 65555555 6666666666666666666666666666ok6666666ok6666666ok66 i5Restricting over l67) du71to uphi l6mo1935. alpha= 850455555555 6**********************************************************455555555 6*55555555 65555555 666666666666666666666666666655555555 6*455555555 6*55555555 65555555 6NWPW BAND5C 81935I6666655555555 6*455555555 6*55555555 65555555 666666666666666666666666666655555555 6*455555555 6*55[( OOOOOOOOO20/Stiefel6manifold implem2nt81935)] 6*455555555 6*55555555 65555555 666666666666666666666666666655555555 6*455555555 6*555555555[ NorthWest Chemistry implem2nt81935 ]5555555 6*455555555 6*55555555565555555 666666666666666666666666666655555555 6*455555555 6*5555555555555555vers935 #1.151s,01/31/53 s,06655555555 6*455555555 6*55555555555555555 666666666666666666666666666655555555 6*455555555 6*55A pseudopot2nt343 plane- fi band structure6progOOm5 6*455555555 6*55with569768i056 12527sampling for optimizing crys= s,1*455555555 6*55slabs,1and polymers.66DevelopOOOby Eric J. Bylaska55 6*455555555 6*55, Edoardo Apra,1and Patrick Nicholsrrrrrrrrrrrr55555 6*455555555 6*55555555555555555 666666666666666666666666666655555555 6*455555555 6**********************************************************455555 uJOB ltaE0000000000 6 number of 55555555 6 Cinput data 45B9768iou6 Z2527Vec1ors do not match! pseudopot2nt343 is not correctlyIformatted: 5C.cpp555555 666666666666666666666666666655555555 6 pseudopot2nt343 is not correctlyIformatted---bad b9768iou6 1252: 5C.cpp555555 666666666666666666666666666655555555 6 Gi05666edIformatted_filename: ./perm5/C.cpp Error reading psi - bad unitcelli559 Ignored if th71fo68iwing lerance=. is seti559 set nwpw:psi_no 81tice .true. Error reading psi - bad unitcelli559 Ignored if th71fo68iwing lerance=. is seti559 set nwpw:psi_no 81tice .true. Error reading psi - bad unitcelli559 Ignored if th71fo68iwing lerance=. is seti559 set nwpw:psi_no 81tice .true. Cinput psi filename:./perm5/diamondfcc.movecs Warning - Orthogon iz81935 performed,a1360,1252: 0 57 485466 - error(before)= 819392400 5571soui0 555BAN1)7 485466 - error(afe=.)u000283996812514171soui0 555BAN1)7Warning - Orthogon iz81935 performed,a1360,1252: 0 147 485466 - error(before)= 833326700 5571soui0 555BAN1)7 485466 - error(afe=.)u000287664542514171soui0 555BAN1)7Warning - Orthogon iz81935 performed,a1360,1252: 0 187 485466 - error(before)= 837916900 5571soui0 555BAN1)7 485466 - error(afe=.)u000281776362514171soui0 555BAN1)7Warning - Orthogon iz81935 performed,a1360,1252: 0 197 485466 - error(before)= 848287000 5571soui0 555BAN1)7 485466 - error(afe=.)u000283552712514171soui0 555BAN1)7Warning - Orthogon iz81935 performed,a1360,1252: 0 217 485466 - error(before)= 819392700 5571soui0 555BAN1)7 485466 - error(afe=.)u000287220452514171soui0 555BAN1)7Warning - Orthogon iz81935 performed,a1360,1252: 0 257 485466 - error(before)= 819392400 5571soui0 555BAN1)7 485466 - error(afe=.)u000281332270014171soui0 555BAN1)7Warning - Orthogon iz81935 performed,a1360,1252: 0 337 485466 - error(before)= 830068400 5571soui0 555BAN1)7 485466 - error(afe=.)u000287664542514171soui0 555BAN1)7Warning - Orthogon iz81935 performed,a1360,1252: 0 357 485466 - error(before)= 848287000 5571soui0 555BAN1)7 485466 - error(afe=.)u000288881782515571soui0 555BAN1)7Warning - Orthogon iz81935 performed,a1360,1252: 0 377 485466 - error(before)= 830068100 5571soui0 555BAN1)7 485466 - error(afe=.)u000284440832515571soui0 555BAN1)7Warning - Orthogon iz81935 performed,a1360,1252: 0 407 485466 - error(before)= 833326800 5571soui0 555BAN1)7 485466 - error(afe=.)u000283552712514171soui0 555BAN1)7Warning - Orthogon iz81935 performed,a1360,1252: 0 477 485466 - error(before)= 848287100 5571soui0 555BAN1)7 485466 - error(afe=.)u000280 5555BAND071soui0 555BAN1)7Warning - Orthogon iz81935 performed,a1360,1252: 0 487 485466 - error(before)= 836760100 5571soui0 555BAN1)7 485466 - error(afe=.)u000281776362514171soui0 555BAN1)7Warning - Orthogon iz81935 performed,a1360,1252: 0 547 485466 - error(before)= 833326900 5571soui0 555BAN1)7 485466 - error(afe=.)u000283108622514171soui0 555BAN1)7Warning - Orthogon iz81935 performed,a1360,1252: 0 577 485466 - error(before)= 83006145535571soui0 555BAN1)7 485466 - error(afe=.)u000287664542514171soui0 555BAN1)7Warning - Orthogon iz81935 performed,a1360,1252: 0 607 485466 - error(before)= 833326900 5571soui0 555BAN1)7 485466 - error(afe=.)u000287664542514171soui0 555BAN1)7 Fixed 935 posi 3:466 0 2 numb=. of6processors used:33333333333333347 processor grid33333333333:66 0 x66 0 x66 47 par lel6mapping :333333333hilb=.t op 3:4555555bou6dary condi 3 6u periodic (vers9353)7 48546electr35 136033333333= restricted4555555exchange-corre 81935I= PBE96 (White1and Bird) lerance=.iz81935 elem2ntsCinvolved 9n th71cluse=.:45555551: C5555 cor71charg2: 4.berlmax=0 5t22466 5555 comm2nt :3Perance=.izedI(J.Phys.Chem., vol 100, lege 6966) Hamma5 psp 5t22466 5555 pseudpot2nt343 type 5t22466 5555 highest angular comp252nt 0 5t22466 5555 lo topot2nt343 used 0 5t22466 5555 numb=. of6non-lo toprojec 3:4664 5t22466 5555 cutoff0u0002880 k 32885 k 32885 > = charg2: 00280 5 atomic comp2si :455555C 2 numb=. of6electr353:413603upu 1s,4.b k 13603downu 1s,4.b k(fouri=. space) numb=. of607 418.3:4613603upu 1s,1s,4k 13603downu 1s,1s,4k(fouri=. space) supercell:4555555 81tice:3333a1347204.b9 k 32036 c1755921 >455555555 65555555 a234720,b3203014.723c1755921 >455555555 65555555 a33472000364k 32036 c1738856 >4555555reciprocal: b13472000536720,b32030-55992 >455555555 65555555 b294i355356 1790033030-55992 >455555555 65555555 b334720,b3203012520 k 31.629 > 4555555 81tice:3333a=3014.723c17 b=3014.723c17 c=3014.723455555555 65555alpha= 59.99 kbeta= 59.989 gamma= 59.9917 48546volume :333333374.57 48546ewaldosummat935: cut OOdiusu 1s,3.b k and 8455555555 65555555 666666madelung=31.79174722 b9768i056 1252:4555555numb=. of612527-68-13:466 634555555941168is,1252161sks92cu0140241113p294111252941>, k34720,b 5 538oco c1 552731s555555941168is,1252161sks92cu0143203012520 k 3282941>, k34720,b32030125co c1755665.0555555941168is,1252161sks92cu0140203012520 k 3282941>, k34725is411125 occ=3 0153470555555941168is,1252161sks92cu0,b3203012520 k 3282941>, k34725is615214 occ=3 019921s555555941168is,1252161sks92cu0,b0241113p294111252941>, k3472-8456 1799994l1193360970555555941168is,1252161sks92cu0140241113p20 k 3282941>, k34720,b k 90127cc=3296686.0555555941168is,1252161sks92cu0143203012520 k 3282941>, k34720,b k 90127cc=383053470555555941168is,1252161sks92cu0140203012520 k 3282941>, k34725is k 89999 6 4 019921s555555941168is,1252161sks92cu0,b3203012520 k 3282941>, k3472-,b k 90127cc=329660970555555941168is,1252161sks92cu-140241113p20 k 3282941>, k347255356 179127cc=3296990.0555555941168is,1252161sks92cu0140241113p00 k 3282941>, k34720,b614125 09411125 3470555555941168is,1252161sks92cu0143203012500 k 3282941>, k34720,b k 9012 5 538o923.0555555941168is,1252161sks92cu0140203012500 k 3282941>, k34720,b0203012500 k 32860970555555941168is,1252161sks92cu-143203012500 k 3282941>, k3472-,b k 9012 5 538o990.0555555941168is,1252161sks92cu0140241113p00 k -282941>, k34720,b614125 09411-55701.0555555941168is,1252161sks92cu01402411-2520 k 3282941>, k34720,b 5 538oco c17559921s555555941168is,1252161sks92cu01432030-2520 k 3282941>, k34720,b56 1799994l1193367770555555941168is,1252161sks92cu01402030-2520 k 3282941>, k34720,b56 1799994l12674910.0555555941168is,1252161sks92cu0143203012520 k -282941>, k34720,b56 1799994l11-55701.0555555941168is,1252161sks92cu0140241113p20 k -282941>, k34720,b56 1799994l11933838.0555555941168is,1252161sks92cu01402411-2520 k 3282941>, k34720,b56 17-9994l1193360970555555941168is,1252161sks92cu014320300,b0241113p2941>, k34720,b61412-9994l11933910.0555555941168is,1252161sks92cu0140203012520 k -282941>, k3472-,b k 9012occ=3-55701.0555555941168is,1252161sks92cu0143203012520 k -282941>, k34720,b32030125co c1933838.0555555941168is,1252161sks92cu0140241112520 k -282941>, k34720,b k 90127cc=2674596.0555555941168is,1252161sks92cu0140241112520 k 0143203>, k34720,b k 90127cc=2655155.0555555941168is,1252161sks92cu0143203012520 k 0143203>, k34720,b32030125co c1755000.0555555941168is,1252161sks92cu0140203012520 k 0143203>, k34725is411125 occ=3 01155.0555555941168is,1252161sks92cu0,b3203012520 k 3283203>, k34725is615214 occ=3 012731s555555941168is,1252161sks92cu0,b0241113p294111253203>, k34725is56 1799994l11933695.0555555941168is,1252161sks92cu0140241113p20 k 0143203>, k34720,b 5 538oco c2801921.0555555941168is,1252161sks92cu0143203012520 k 0143203>, k34720,b k 89999 6 4 01155.0555555941168is,1252161sks92cu0140203012520 k 3283203>, k34725is k 90127cc=38302391s555555941168is,1252161sks92cu0,b3203012520 k 3283203>, k34725is k 90127cc=3296686.0555555941168is,1252161sks92cu014024110,b32030-3p2 51>, k34720,b 5 538oco c1755098.0555555941168is,1252161sks92cu0140241113p00 k 0143203>, k34720,b614125 09411125152.0555555941168is,1252161sks92cu0143203012500 k 0143203>, k34720,b k 90127cc=38302371s555555941168is,1252161sks92cu0140203012500 k 0143203>, k34720,b0203012500 k 014686.0555555941168is,1252161sks92cu0143203012502030-3p2 51>, k34720,b k 90127cc=2801538.0555555941168is,1252161sks92cu0140241113p00 k -3p2 51>, k34720,b614125 09411-559921s555555941168is,1252161sks92cu014024110,b320300143203>, k34720,b 5 538oco c17552731s555555941168is,1252161sks92cu014320300,b320300143203>, k34720,b 5 5-127cc=3296686.0555555941168is,1252161sks92cu0140203012520 k -283203>, k34725is k 90127cc=3801538.0555555941168is,1252161sks92cu0142941112532030-3p2 51>, k34720,b56 1799994l11-559921s555555941168is,1252161sks92cu0140241112532030-3p2 51>, k34720,b56 1799994l1193360970555555941168is,1252161sks92cu014024110,b20 k 0143203>, k34720,b56 17-9994l11933686.0555555941168is,1252161sks92cu0,b3203012520 k -283203>, k34725is614125 occ=3801538.0555555941168is,1252161sks92cu0140203012520 k -283203>, k34725is411125 occ=3-559921s555555941168is,1252161sks92cu0143203012520 k -283203>, k34720,b32030125co c193360970555555941168is,1252161sks92cu0140241112520 k -283203>, k34720,b 5 538oco c1755990.0555555941168is,1252161sks92cu0140241112520 k 0,b3203>, k34720,b 5 538oco c1755538.0555555941168is,1252161sks92cu0142941112520 k 0,b3203>, k34720,b32030125co c1933665.0555555941168is,1252161sks92cu0140203012520 k 3280203>, k34725is411125 occ=3-552391s555555941168is,1252161sks92cu0,b3203012520 k 3280203>, k34725is614125 occ=3801152.0555555941168is,1252161sks92cu014024110,b20 k 0140203>, k34720,b56 17-9994l11933921.0555555941168is,1252161sks92cu0143203012520 k 3280 51>, k34720,b56 1799994l11933686.0555555941168is,1252161sks92cu0143203012520 k 3280 51>, k34720,b56 1799994l11-552371s555555941168is,1252161sks92cu0140203012520 k 3280 51>, k34725is k 90127cc=3801152.0555555941168is,1252161sks92cu01432030-2520 k 3280 51>, k34720,b56 17-127cc=3296921.0555555941168is,1252161sks92cu01432030-2520 k 3280 51>, k34720,b56 1799994l12675110.0555555941168is,1252161sks92cu0143203012500 k 3280 51>, k34720,b614125 09411-552731s555555941168is,1252161sks92cu0143203012500 k 3280 51>, k34720,b 5 538o09411-55155.0555555941168is,125208 ks92cu0140203012500 k 0143203>, k34720,b3203012532030125320> 45comput81935 gOid3:4555555densit666666cutoff= 72532030ff8is,16xs,16xs,1671s, 1875 fis1s, 1875 per task)7 48546 fifnc 16cutoff= 35532030ff8is,16xs,16xs,1671s, 745 fis1s, 745 per task)7 48546 fifnc 26cutoff= 35532030ff8is,16xs,16xs,1671s, 750 fis1s, 750 per task)7 48546 fifnc 36cutoff= 35532030ff8is,16xs,16xs,1671s, 749 fis1s, 749 per task)7 48546 fifnc 46cutoff= 35532030ff8is,16xs,16xs,1671s, 736 fis1s, 736 per task)7 48546 fifnc 56cutoff= 35532030ff8is,16xs,16xs,1671s, 729 fis1s, 729 per task)7 48546 fifnc 66cutoff= 35532030ff8is,16xs,16xs,1671s, 750 fis1s, 750 per task)7 48546 fifnc 76cutoff= 35532030ff8is,16xs,16xs,1671s, 734 fis1s, 734 per task)7 48546 fifnc 86cutoff= 35532030ff8is,16xs,16xs,1671s, 750 fis1s, 750 per task)7 48546 fifnc 96cutoff= 35532030ff8is,16xs,16xs,1671s, 737 fis1s, 737 per task)7 48546 fifnc 106cutoff= 35532030ff8is,16xs,16xs,1671s, 737 fis1s, 737 per task)7 48546 fifnc 116cutoff= 35532030ff8is,16xs,16xs,1671s, 749 fis1s, 749 per task)7 48546 fifnc 126cutoff= 35532030ff8is,16xs,16xs,1671s, 750 fis1s, 750 per task)7 48546 fifnc 136cutoff= 35532030ff8is,16xs,16xs,1671s, 745 fis1s, 745 per task)7 48546 fifnc 146cutoff= 35532030ff8is,16xs,16xs,1671s, 729 fis1s, 729 per task)7 48546 fifnc 156cutoff= 35532030ff8is,16xs,16xs,1671s, 736 fis1s, 736 per task)7 48546 fifnc 166cutoff= 35532030ff8is,16xs,16xs,1671s, 736 fis1s, 736 per task)7 48546 fifnc 176cutoff= 35532030ff8is,16xs,16xs,1671s, 737 fis1s, 737 per task)7 48546 fifnc 186cutoff= 35532030ff8is,16xs,16xs,1671s, 729 fis1s, 729 per task)7 48546 fifnc 196cutoff= 35532030ff8is,16xs,16xs,1671s, 729 fis1s, 729 per task)7 48546 fifnc 206cutoff= 35532030ff8is,16xs,16xs,1671s, 737 fis1s, 737 per task)7 48546 fifnc 216cutoff= 35532030ff8is,16xs,16xs,1671s, 729 fis1s, 729 per task)7 48546 fifnc 226cutoff= 35532030ff8is,16xs,16xs,1671s, 737 fis1s, 737 per task)7 48546 fifnc 236cutoff= 35532030ff8is,16xs,16xs,1671s, 736 fis1s, 736 per task)7 48546 fifnc 246cutoff= 35532030ff8is,16xs,16xs,1671s, 737 fis1s, 737 per task)7 48546 fifnc 256cutoff= 35532030ff8is,16xs,16xs,1671s, 729 fis1s, 729 per task)7 48546 fifnc 266cutoff= 35532030ff8is,16xs,16xs,1671s, 750 fis1s, 750 per task)7 48546 fifnc 276cutoff= 35532030ff8is,16xs,16xs,1671s, 734 fis1s, 734 per task)7 48546 fifnc 286cutoff= 35532030ff8is,16xs,16xs,1671s, 750 fis1s, 750 per task)7 48546 fifnc 296cutoff= 35532030ff8is,16xs,16xs,1671s, 737 fis1s, 737 per task)7 48546 fifnc 306cutoff= 35532030ff8is,16xs,16xs,1671s, 737 fis1s, 737 per task)7 48546 fifnc 316cutoff= 35532030ff8is,16xs,16xs,1671s, 734 fis1s, 734 per task)7 48546 fifnc 326cutoff= 35532030ff8is,16xs,16xs,1671s, 733 fis1s, 733 per task)7 48546 fifnc 336cutoff= 35532030ff8is,16xs,16xs,1671s, 725 fis1s, 725 per task)7 48546 fifnc 346cutoff= 35532030ff8is,16xs,16xs,1671s, 750 fis1s, 750 per task)7 48546 fifnc 356cutoff= 35532030ff8is,16xs,16xs,1671s, 729 fis1s, 729 per task)7 48546 fifnc 366cutoff= 35532030ff8is,16xs,16xs,1671s, 750 fis1s, 750 per task)7 48546 fifnc 376cutoff= 35532030ff8is,16xs,16xs,1671s, 725 fis1s, 725 per task)7 48546 fifnc 386cutoff= 35532030ff8is,16xs,16xs,1671s, 733 fis1s, 733 per task)7 48546 fifnc 396cutoff= 35532030ff8is,16xs,16xs,1671s, 734 fis1s, 734 per task)7 48546 fifnc 406cutoff= 35532030ff8is,16xs,16xs,1671s, 729 fis1s, 729 per task)7 48546 fifnc 416cutoff= 35532030ff8is,16xs,16xs,1671s, 737 fis1s, 737 per task)7 48546 fifnc 426cutoff= 35532030ff8is,16xs,16xs,1671s, 750 fis1s, 750 per task)7 48546 fifnc 436cutoff= 35532030ff8is,16xs,16xs,1671s, 734 fis1s, 734 per task)7 48546 fifnc 446cutoff= 35532030ff8is,16xs,16xs,1671s, 750 fis1s, 750 per task)7 48546 fifnc 456cutoff= 35532030ff8is,16xs,16xs,1671s, 737 fis1s, 737 per task)7 48546 fifnc 466cutoff= 35532030ff8is,16xs,16xs,1671s, 737 fis1s, 737 per task)7 48546 fifnc 476cutoff= 35532030ff8is,16xs,16xs,1671s, 729 fis1s, 729 per task)7 48546 fifnc 486cutoff= 35532030ff8is,16xs,16xs,1671s, 729 fis1s, 729 per task)7 48546 fifnc 496cutoff= 35532030ff8is,16xs,16xs,1671s, 737 fis1s, 737 per task)7 48546 fifnc 506cutoff= 35532030ff8is,16xs,16xs,1671s, 736 fis1s, 736 per task)7 48546 fifnc 516cutoff= 35532030ff8is,16xs,16xs,1671s, 749 fis1s, 749 per task)7 48546 fifnc 526cutoff= 35532030ff8is,16xs,16xs,1671s, 750 fis1s, 750 per task)7 48546 fifnc 536cutoff= 35532030ff8is,16xs,16xs,1671s, 745 fis1s, 745 per task)7 48546 fifnc 546cutoff= 35532030ff8is,16xs,16xs,1671s, 729 fis1s, 729 per task)7 48546 fifnc 556cutoff= 35532030ff8is,16xs,16xs,1671s, 736 fis1s, 736 per task)7 48546 fifnc 566cutoff= 35532030ff8is,16xs,16xs,1671s, 750 fis1s, 750 per task)7 48546 fifnc 576cutoff= 35532030ff8is,16xs,16xs,1671s, 725 fis1s, 725 per task)7 48546 fifnc 586cutoff= 35532030ff8is,16xs,16xs,1671s, 733 fis1s, 733 per task)7 48546 fifnc 596cutoff= 35532030ff8is,16xs,16xs,1671s, 734 fis1s, 734 per task)7 48546 fifnc 606cutoff= 35532030ff8is,16xs,16xs,1671s, 729 fis1s, 729 per task)7 48546 fifnc 616cutoff= 35532030ff8is,16xs,16xs,1671s, 745 fis1s, 745 per task)7 48546 fifnc 626cutoff= 35532030ff8is,16xs,16xs,1671s, 733 fis1s, 733 per task)7 48546 fifnc 636cutoff= 35532030ff8is,16xs,16xs,1671s, 725 fis1s, 725 per task)7 techni toperance=.3:4555555t2epi7) =5555555.8055555ficticious5massu 1i0 555. 5t2246tolerance=.10000 6 (i05666) 0.10000 6 (densit6)7 48546maximum itera 3 =555513203(55513 in05655132 out565) =5i056666c 81935I= i45555555555pace) OOOOOOOOO20n lmbfgs itera 455555 uITERATION ltaE0000 8 number of 5555iterrrrrrrrrrrrrE05666666666 66DeltaE6666 66DeltaRho5455554446 21215.s65 4555555151s,-6667006654863772 s,-666325700 7214 896514900 64555555251s,-6667006654873772 s,-66845145538214 8919762251 5t***6tolerance ok.5555itera ter66666ed.455555 uITERATION END00000 9 number of i45555555555pace) e) osummary of6results 45 numb=. of6electr353:413603upu 1s,4.b 32030downu 1s,4.b 3203(re tospace) > = 8i05i05666666666666667006654873772 71s,428570233771/935) > = 07 418.975453y 1365147609.541571s,028341294522/electr35) === S7105i0566666666660,b5558588376BAND ===0014338964522/electr35) exc-corr05i0566666666666663586505961.541571s,-66896613362/electr35) === S71C05i056666666666666629T 617651242 71s,428645183771/935) K.S. kinetic5i0566666660,b8243012417.541571s,028206083771/electr35) K.S. V_l05i056666666666666655 5180394522 71s,428387005651/electr35) K.S. V_nl5i0566666666666666030037861452256.29-55257515531/electr35) K.S. V_H===5i0566666 1911717675.541571s,028477913362/electr35) K.S. V_xc5i05666666666666646761799745651571s,-66116905651/electr35) K.S. V_so5i0566666666660,b0000000000BAND ===001400000BAND/electr35) Vi2343 Coeffici2nt 66666662228268689.54150569768i056 12527-68-1.0>, k 0 5t22941168501 egy, 223e5501 s4092cu0140241113p294111254 5cc=2115221.00607 48546614534720,b 5 538oco c1 052731s0607 415=262203014.24 5 534047796565 24011 eg41c=4554534725i81k 84047655565 24011 eg4-5i4344534725i81k 78, 20=130 -0===02817730>0055534625is k 7983340133BAND ===43864718.793k 94i3550569768i056 12527-68-1.0>, k 0 5t229411685014569768i1460701 :460320,b3203012520 k 3284 5cc=2115221.00607 48546614534720,b32030125co c1933686.00607 418.9754534725i81k 85184662BAND ===04021430>637203014.24 5 573291141BAND ===08b55413 143203014.24 5 538778955565 24004084430>9554534605is56 6661455675.54 002144406430>9554534605ixa69768i056 12527-68-1.0>, k 0 5t22941168is, egy, 14607e6 4045061loui0 5417 64 5 534 5cc=2115221.00607 48546614534725is411125 occ=3 01534700607 485465i0 5416.68 k 899960346BAND ===07864718.793k 94i3558 k 89990912200 -0021940644-5i4344534725i81k 71563201565 24004025.30>00550 is k 1457973754553 00214008 .30>00550 ixa69768i056 12527-68-1.0>, k 0 5t22941168is,6 52. 14607-1 4324320,b3203012520 k 3284 5cc=2115221.00607 48546614534725is615214 occ=3 019921s0607 485465i0 5416.68 k 899902747452256.2940891E+-5014569768is k 17917519T 565 24004076436.8754534605is56 019659533565 24040054430>637203014.24 5 573494730253 00214,b55430>9554534605ixa69768i056 12527-68-1.0>, k 0 5t22941168501 egy, 223e5501 :460cu0,b0241113p29411125294cc=2115221.00607 48546614534725is56 1799994l11933609700607 415=262203014.24 5 533594673BAND ===04078486.7054534605is56 179267umb8565 24046022.30>0055534625is k 9999086891253 0021400384-5i4344534725i81k -55994913000 -002141.421E+-5014569768i2569768i256 12527-68-1.0>, k 0 5t22941168501 egy, 223e5501 :460320,b3203012520 k 3284 5cc=2115221.00607 48546614534720,b k 90127cc=3296686.00607 418.9754534725i81k 851847 1452256.294021430>637203014.24 5 573291077452256.298b55413 143203014.24 5 538778966565 24004084430>9554534605is56 6661455698.54 002144406430>9554534605ixa69768i056 12527-68-1.0>, k 0 5t22941168501 egy-2.25323e6 40450cu0140241113p294111254 5cc=2115221.00607 48546614534720,b k 90127cc=3830534700607 485465i0 5416.68 k 891286109.544401s01.6641c=4554534725i81k 82796536BAND ===07861430>637203014.24 5 572458298.54 002196.681E+-5014569768is k 7983852769.54 002144404230>9554534605ixa69768i056 12527-68-1.0>, k 0 5t22941168is, egy, 223e55-1 4324320,b3203012520 k 328294cc=2115221.00607 48546614534725is k 89999 6 4 019921s0607 418.9754534725i81k 85183426452256.294020436.8754534605is56 1773990763452256.298b5541c=4554534725i81k 88779978565 240040844-5i4344534725i81k -551455255.54 002144406.30>00550 ixa69768i056 12527-68-1.0>, k 0 5t229411685014569768i1460701 :460cu0,b3203012520 k 328294cc=2115221.00607 48546614534725is k 90127cc=3296609700607 485465i0 5416.68 k 899647229452256.2940804-5i4344534725i81k 71929495565 24005025.5>01894534605is56 1791291148565 24003.51416.7054534605is56 - 8300986225 -00214is56418.793k 94i3550569768i056 12527-68-1.0>, k10 5t22941168501 egy-2.25323e6 491932-140241113p20 k 328294cc=2115221.00607 48546614534725is56 179127cc=3296990.00607 485465i0 5416.68 k 899647243452256.2940804-5i4344534725i81k 719294 1452256.295025.5>01894534605is56 1791291963452256.293.51.30>0055534625is k 798341861800 -00214is53.30>00550 ixa69768i056 12527-68-1.0>, k10 5t229411685016 52. 0, e-6 4045061loui0 5417 64 5 534 5cc=2115221.00607 48546614534720,b614125 09411125 34700607 485465i0 5416.68 k 89996042200 -002194064418.793k 94i3553 k 90990917000 -0021940644-5i4344534725i81k 71561916565 24004025.30>00550 is k 1457974242553 00214008 .30>00550 ixa69768i056 12527-68-1.0>, k10 5t22941168501 egy, 20, e-6 4324320,b3203012520 k 3284 5cc=2115221.00607 48546614534720,b 5 538o32030125c921s0607 418.9754534725i81k 85183475.54 002194020436.8754534605is56 1773990689.54256.298b554-5i4344534725i81k 7178 515565 240040844-5i4344534725i81k -551455282.54 002144406.30>00550 ixa69768i056 12527-68-1.0>, k10 5t22941168is, egy, 14607e6 4045061loui0 5417 20 k 3284 5cc=2115221.00607 48546614534720,bi0 5417 20 k 328609700607 485465i0 5416.68 k 890066786565 24011 eg486.7054534605is56 1790066499565 24011 eg.5>01894534605is56 1798 5781130 -0===028171E+-5014569768is k 7983339252.54 0021444644-5i4344534725ixa69768i056 12527-68-1.0>, k10 5t22941168is,6 52. 14607-1 4324320,b3203012520 k 3284 5cc=2115221.00607 4854661453472-,b k 9012 5 538o990.00607 415=262203014.24 5 533593751BAND ===040771E+-5014569768is k 9127cc9332065 240460224-5i4344534725i81k 79086067253 0021400384-5i4344534725i81k -55993009100 -002141.471E+-5014569768ixa69768i056 12527-68-1.0>, k10 5t22941168501 egy, 223e5501 :460culoui0 5417 64 5-534 5cc=2115221.00607 48546614534720,b614125 09411-55701.00607 485465i0 5416.68 k 899901683452256.2940896E+-5014569768is k 179175242 565 240040761E+-5014569768is k 9129652853565 24040053418.793k 94i3553 k 903504829253 00214,b554-5i4344534725ixa69768i056 12527-68-1.0>, k10 5t22941168501 egy, 223e5501 :460320,b32030-3p294111254 5cc=2115221.00607 48546614534720,b 5 538oco c17559921s0607 485465i0 5416.68 k 899902826452256.2940891E+-5014569768is k 1791751918565 24004076436.8754534605is56 019658960565 24040054430>637203014.24 5 57349420400 00214,b55430>9554534605ixa69768i056 12527-68-1.0>, k10 5t22941168501 egy-2.25323e6 40450cu01402411-3p294111254 5cc=2115221.00607 48546614534720,b56 1799994l11933677700607 485465i0 5416.68 k 899647186452256.294080416.7054534605is56 71929651452256.295025.5>01894534605is56 1791291175.54 002193.51416.7054534605is56 - 8301037025 -00214is56418.793k 94i3550569768i056 12527-68-1.0>, k10 5t22941168is, egy, 223e55-1 4324320,b32030-3p294111254 5cc=2115221.00607 48546614534720,b56 1799994l12674910.00607 415=262203014.24 5 533593690565D ===040771E+-5014569768is k 9127cc9398065 240460224-5i4344534725i81k 79086335253 0021400384-5i4344534725i81k -5599307cc00 -002141.471E+-5014569768ixa69768i056 12527-68-1.0>, k10 5t229411685014569768i1460701 :460cu0140241113p29411-534 5cc=2115221.00607 48546614534720,b56 1799994l11-55701.00607 415=262203014.24 5 533593996452256.294078 E+-5014569768is k 9127cc9259452256.294086416.7054534605is56 79088714253 00214003841c=4554534725i81k -55993826400 -002141.42.30>00550 ixa69768i056 12527-68-1.0>, k20 5t22941168501 egy-2.25323e6 4919320,b3203012520 k -534 5cc=2115221.00607 48546614534720,b56 1799994l11933838.00607 485465i0 5416.68 k 899647216452256.294080416.7054534605is56 71929594452256.295025.5>01894534605is56 1791291932065 24043.51.30>0055534625is k 798341797600 -00214is53.30>00550 ixa69768i056 12527-68-1.0>, k20 5t229411685016 52. 0, e-6 4045061loui0 540,b0241113p294cc=2115221.00607 48546614534720,b56 17-9994l11933609700607 415=262203014.24 5 533594742BAND ===04078486.7054534605is56 179267u036BAND ===07822.30>0055534625is k 9999086675.53 0021400384-5i4344534725i81k -55994905900 -002141.421E+-5014569768i2569768i256 12527-68-1.0>, k20 5t22941168501 egy, 20, e-6 4324320,b320300,b0241113p294cc=2115221.00607 48546614534720,b61412-9994l11933910.00607 485465i0 5416.68 k 899647287452256.2940804-5i4344534725i81k 71929463452256.295025.30>00550 is k 1791291955452256.293.51.30>0055534625is k 798341830400 00214is53.30>00550 ixa69768i056 12527-68-1.0>, k20 5t22941168is, egy, 14607e6 4045061loui0 5417 64 5-534 5cc=2115221.00607 48546614534725is411125 occ=3-55701.00607 485465i0 5416.68 k 899901629452256.2940896E+-5014569768is k 1791752397565 240040761E+-5014569768is k 9129653570565 24040053418.793k 94i3553 k 903505107253 00214,b554-5i4344534725ixa69768i056 12527-68-1.0>, k20 5t22941168is,6 52. 14607-1 43243213p20 k 328294k -534 5cc=2115221.00607 48546614534720,b32030125co c1933838.00607 485465i0 5416.68 k 899647241BAND ===040804-5i4344534725i81k 71929469.54 002195025.5>01894534605is56 1791291944065 24043.51.30>0055534625is k 798341764600 -00214is53.30>00550 ixa69768i056 12527-68-1.0>, k20 5t22941168501 egy, 223e5501 :460culoui0 5417 294k -534 5cc=2115221.00607 48546614534720,b k 90127cc=2674596.00607 415=262203014.24 5 533594542BAND ===04078.5>01894534605is56 179267u229452256.294082.30>0055534625is k 9999087044.53 0021400384-5i4344534725i81k -55994893700 -002141.421E+-5014569768i2569768i256 12527-68-1.0>, k20 5t22941168501 egy, 223e5501 :460320,b320301253203012520 cc=2115221.00607 48546614534720,b k 90127cc=2655155.00607 418.9754534725i81k 85184511452256.294021430>637203014.24 5 573291200BAND ===08b55413 143203014.24 5 538779201565 24004084430>9554534605is56 6661455656.54 002144406430>9554534605ixa69768i056 12527-68-1.0>, k20 5t22941168501 egy-2.25323e6 40450cu0140241113p3203012520 cc=2115221.00607 48546614534720,b32030125co c1 25320> 4507 485465i0 5416.68 k 891286882.54 002101.6641c=4554534725i81k 8279634900 -0021940601E+-5014569768is k 9127458263452256.296.681E+-5014569768is k 7983852778565 24044404230>9554534605ixa69768i056 12527-68-1.0>, k20 5t22941168is, egy, 223e55-1 4324320,b320301253203012520 cc=2115221.00607 48546614534725is411125 occ=3 01155.00607 418.9754534725i81k 85183471452256.294020436.8754534605is56 1773990753452256.298b5541c=4554534725i81k 88779965565 240040844-5i4344534725i81k -551455318.54 002144406.30>00550 ixa69768i056 12527-68-1.0>, k20 5t229411685014569768i1460701 :460cu0,b320301253203012520 cc=2115221.00607 48546614534725is615214 occ=3 012731s0607 485465i0 5416.68 k 899647185452256.294080416.7054534605is56 71929671452256.295025.5>01894534605is56 1791291306065 24043.514-5i4344534725i81k -55301092025 -00214is56418.793k 94i3550569768i056 12527-68-1.0>, k30 5t22941168501 egy-2.25323e6 491932-140241113p3203012520 cc=2115221.00607 48546614534725is56 1799994l11933695.00607 485465i0 5416.68 k 899647306065 240440804-5i4344534725i81k 71929466452256.295025.30>00550 is k 1791291993452256.293.51.30>0055534625is k 79834178 500 -00214is53.30>00550 ixa69768i056 12527-68-1.0>, k30 5t229411685016 52. 0, e-6 4045061loui0 5417 2203012520 cc=2115221.00607 48546614534720,b 5 538oco c2801921.04507 485465i0 5416.68 k 891286819.544401s01.6641c=4554534725i81k 827964b8565 240460601E+-5014569768is k 9127458285452256.296.681E+-5014569768is k 7983852786452256.244404230>9554534605ixa69768i056 12527-68-1.0>, k30 5t22941168501 egy, 20, e-6 4324320,b320301252203012520 cc=2115221.00607 48546614534720,b k 89999 6 4 01155.04507 485465i0 5416.68 k 891534941565 24012830086.7054534605is56 1790534820565 24012830086.7054534605is56 1793224712452256.298b7741c=4554534725i81k -552528669.54 002146.88.5>01894534605ixa69768i056 12527-68-1.0>, k30 5t22941168is, egy, 14607e6 4045061loui0 5417 2203012520 cc=2115221.00607 48546614534725is k 89999 6 4 012731s0607 485465i0 5416.68 k 89390827000 -00211is6341c=4554534725i81k 8382468400 -00211is40436.8754534605is56 177382355400 -00211is4041c=4554534725i81k -552391165565 24046.50436.8754534605ixa69768i056 12527-68-1.0>, k30 5t22941168is,6 52. 14607-1 4324320,b320301252203012520 cc=2115221.00607 48546614534725is k 90127cc=3296686.00607 418.9754534725i81k 85184191452256.2940201E+-5014569768is k 9123291153452256.298b55413 143203014.24 5 538779118565 24004084430>9554534605is56 6661455121.54 002144406.30>00550 ixa69768i056 12527-68-1.0>, k30 5t22941168501 egy, 223e5501 :460culoui0 540,b32030-2520 cc=2115221.00607 48546614534720,b 5 538oco c1755098.00607 415=262203014.24 5 533594171452256.294078 E+-5014569768is k 9127cc922000 -002194086416.7054534605is56 79088456253 00214003841c=4554534725i81k -559939441253-002141.42.30>00550 ixa69768i056 12527-68-1.0>, k30 5t22941168501 egy, 223e5501 :460320,b320301250203012520 cc=2115221.00607 48546614534720,b614125 09411125152.00607 418.9754534725i81k 85183522452256.294020436.8754534605is56 1773990681254256.298b554-5i4344534725i81k 71779998565 240040844-5i4344534725i81k -551455518.54 002144406.30>00550 ixa69768i056 12527-68-1.0>, k30 5t22941168501 egy-2.25323e6 40450cu0140241113p0203012520 cc=2115221.00607 48546614534720,b k 90127cc=38302371s0607 485465i0 5416.68 k 89390819100 -00211is6341c=4554534725i81k 8382453700 -00211is40436.8754534605is56 177382358800 -00211is4041c=4554534725i81k -552391178565 24046.50436.8754534605ixa69768i056 12527-68-1.0>, k30 5t22941168is, egy, 223e55-1 4324320,b320301250203012520 cc=2115221.00607 48546614534720,b3203012502030125686.00607 418.9754534725i81k 80534210565 24012833418.793k 94i3553 k 900534155565 24012833418.793k 94i3553 k 903226100BAND ===08b771E+-5014569768is k -552528475.54 002146.88.30>00550 ixa69768i056 12527-68-1.0>, k30 5t229411685014569768i1460701 :460cu0140241113p02030-2520 cc=2115221.00607 48546614534720,b k 90127cc=2801538.04507 485465i0 5416.68 k 89128659100 -002111.6641c=4554534725i81k 827969b8565 2404606g.5>01894534605is56 1797458035452256.296.681E+-5014569768is k 7983852381254256.244404.5>01894534605ixa69768i056 12527-68-1.0>, k40 5t22941168501 egy-2.25323e6 4919320,b3203012502030-2520 cc=2115221.00607 48546614534720,b614125 09411-559921s0607 415=262203014.24 5 533593801BAND ===040771E+-5014569768is k 9127cc9415065 240460224-5i4344534725i81k 79085963453 0021400384-5i4344534725i81k -55993504400 -002141.471E+-5014569768ixa69768i056 12527-68-1.0>, k40 5t229411685016 52. 0, e-6 4045061loui0 540,b2203012520 cc=2115221.00607 48546614534720,b 5 538oco c17552731s0607 485465i0 5416.68 k 89964716000 -002194080416.7054534605is56 71929702452256.295025.5>01894534605is56 1791291294065 24043.514-5i4344534725i81k -55301125.25 -00214is56418.793k 94i3550569768i056 12527-68-1.0>, k40 5t22941168501 egy, 20, e-6 4324320,b320300,b2203012520 cc=2115221.00607 48546614534720,b 5 5-127cc=3296686.00607 418.9754534725i81k 85184268052256.2940201E+-5014569768is k 9123291089.54256.298b55413 143203014.24 5 538779128565 24004084430>9554534605is56 6661455151.54 002144406.30>00550 ixa69768i056 12527-68-1.0>, k40 5t22941168is, egy, 14607e6 4045061loui0 5417 22030-2520 cc=2115221.00607 48546614534725is k 89999 6 4801538.04507 485465i0 5416.68 k 891286533BAND ===11.664-5i4344534725i81k 7279695400 -00214606g.5>01894534605is56 1797458063452256.296.681E+-5014569768is k 7983852397565 24044404.5>01894534605ixa69768i056 12527-68-1.0>, k40 5t22941168is,6 52. 14607-1 43243213p20 k 32832030-2520 cc=2115221.00607 48546614534720,b56 1799994l11-559921s0607 418.9754534725i81k 85184005.54 002194020418.793k 94i3553 k 903291221BAND ===08b55413 143203014.24 5 538779176565 24004084430>9554534605is56 6661455046.54 0021444051E+-5014569768ixa69768i056 12527-68-1.0>, k40 5t22941168501 egy, 223e5501 :460culoui0 5417 32030-2520 cc=2115221.00607 48546614534720,b56 1799994l11933609700607 485465i0 5416.68 k 899647266065 240440804-5i4344534725i81k 71929558452256.295025.5>01894534605is56 1791291165565 24003.51416.7054534605is56 - 8300937425 -00214is56418.793k 94i3550569768i056 12527-68-1.0>, k40 5t22941168501 egy, 223e5501 :460320,b32030-3p3203012520 cc=2115221.00607 48546614534720,b56 17-9994l11933686.00607 485465i0 5416.68 k 899647324065 240440804-5i4344534725i81k 71929426452256.295025.30>00550 is k 1791291973452256.293.51.30>0055534625is k 798341781600 -00214is53.30>00550 ixa69768i056 12527-68-1.0>, k40 5t22941168501 egy-2.25323e6 40450cu0,b3203012532030-2520 cc=2115221.00607 48546614534725is614125 occ=3801538.00607 415=262203014.24 5 533594253BAND ===04078.5>01894534605is56 179266916000 -002194086416.7054534605is56 79088226253 00214003841c=4554534725i81k -55993949400 -002141.42.30>00550 ixa69768i056 12527-68-1.0>, k40 5t22941168is, egy, 223e55-1 4324320,b3203012532030-2520 cc=2115221.00607 48546614534725is411125 occ=3-559921s0607 415=262203014.24 5 533593746BAND ===040771E+-5014569768is k 9127cc9492065 240460224-5i4344534725i81k 79086273453 0021400384-5i4344534725i81k -55993537500 -002141.471E+-5014569768ixa69768i056 12527-68-1.0>, k40 5t229411685014569768i1460701 :460cu0140241113p32030-2520 cc=2115221.00607 48546614534720,b32030125co c1933609700607 485465i0 5416.68 k 899647248065 240440804-5i4344534725i81k 71929595565 24005025.5>01894534605is56 1791291205065 24043.514-5i4344534725i81k -55300955225 -00214is56418.793k 94i3550569768i056 12527-68-1.0>, k50 5t22941168501 egy-2.25323e6 4919320,b3203012532030-2520 cc=2115221.00607 48546614534720,b 5 538oco c1755990.00607 485465i0 5416.68 k 89990255000 -002194089418.793k 94i3553 k 901751914565 24004076436.8754534605is56 019659921565 24040054430>637203014.24 5 57349629400 00214,b55430>9554534605ixa69768i056 12527-68-1.0>, k50 5t22941168501 egy, 223e5501 s4092cu0140241113p2941112500 cc=2115221.00607 48546614534720,b 5 538oco c1755538.00607 415=262203014.24 5 53996014500 -002194064718.793k 94i3558 k 89990913700 -0021940644-5i4344534725i81k 71563126565 24004025430>9554534605is56 6667973034553 00214008 .30>00550 ixa69768i056 12527-68-1.0>, k50 5t229411685014569768i1460701 :460320,b3203012520 k 32800 cc=2115221.00607 48546614534720,b32030125co c1933686.00607 418.9754534725i81k 85183456452256.294020436.8754534605is56 1773990897452256.298b5541c=4554534725i81k 88779855565 24004084416.7054534605is56 - 81455263.54 002144406.30>00550 ixa69768i056 12527-68-1.0>, k50 5t22941168is, egy, 14607e6 4045061loui0 5417 64 5 5300 cc=2115221.00607 48546614534725is411125 occ=3-552731s0607 415=262203014.24 5 5340468b8565 24011 eg486.7054534605is56 1790066690565D ===11 eg486.7054534605is56 1798 57060565 240428171E+-5014569768is k 7983339342.54 002144464530>00550 ixa69768i056 12527-68-1.0>, k50 5t22941168is,6 52. 14607-1 4324320,b3203012520 k 32800 cc=2115221.00607 48546614534725is614125 occ=3801152.00607 415=262203014.24 5 53359368400 -0021040771E+-5014569768is k 9127cc9574065 240460224-5i4344534725i81k 79086773453 0021400384-5i4344534725i81k -55993594700 -002141.471E+-5014569768ixa69768i056 12527-68-1.0>, k50 5t22941168501 egy, 223e5501 :460culoui0 540,b20 k 32800 cc=2115221.00607 48546614534720,b56 17-9994l11933921.00607 485465i0 5416.68 k 89990162800 -0021940896E+-5014569768is k 1791752324565 24004076418.793k 94i3553 k 909655090565 240400531E+-5014569768is k 9123504728253 00214,b554-5i4344534725ixa69768i056 12527-68-1.0>, k50 5t22941168501 egy, 223e5501 :460320,b3203012520 k 32800 cc=2115221.00607 48546614534720,b56 1799994l11933686.00607 418.9754534725i81k 85183450452256.294020436.8754534605is56 1773990898452256.298b5541c=4554534725i81k 88779857565 24004084416.7054534605is56 - 81455256.54 002144406.30>00550 ixa69768i056 12527-68-1.0>, k50 5t22941168501 egy-2.25323e6 40450cu0140241113p2941112500 cc=2115221.00607 48546614534720,b56 1799994l11-552371s0607 485465i0 5416.68 k 893908386565 2401is6341c=4554534725i81k 83824518.54 00211is40436.8754534605is56 1773823569.54 00211is4041c=4554534725i81k -552391145565 24046.50436.8754534605ixa69768i056 12527-68-1.0>, k50 5t22941168is, egy, 223e55-1 4324320,b3203012520 k 32800 cc=2115221.00607 48546614534725is k 90127cc=3801152.00607 418.9754534725i81k 80534350565 240128331E+-5014569768is k 912053414900 -002112833418.793k 94i3553 k 903225973452256.298b77418.793k 94i3553 k -552528495.54 002146.88.30>00550 ixa69768i056 12527-68-1.0>, k50 5t229411685014569768i1460701 :460cu01402411-2520 k 32800 cc=2115221.00607 48546614534720,b56 17-127cc=3296921.00607 485465i0 5416.68 k 891286462.54 002101.664-5i4344534725i81k 7279698200 -00219406g.5>01894534605is56 1797458125452256.296.681E+-5014569768is k 7983852452.54 002144404.5>01894534605ixa69768i056 12527-68-1.0>, k60 5t22941168501 egy-2.25323e6 4919320,b32030-2520 k 32800 cc=2115221.00607 48546614534720,b56 1799994l12675110.00607 415=262203014.24 5 533593671452256.2940771E+-5014569768is k 9127cc9563065 240460224-5i4344534725i81k 79086791253 0021400384-5i4344534725i81k -55993582100 -002141.471E+-5014569768ixa69768i056 12527-68-1.0>, k60 5t229411685016 52. 0, e-6 4045061loui0 5417 64 5 5300 cc=2115221.00607 48546614534720,b614125 09411-552731s0607 415=262203014.24 5 534046848565 24011 eg486.7054534605is56 1790066626565 24011 eg486.7054534605is56 1798 5714600 -0021428171E+-5014569768is k 7983339332.54 002144464530>00550 ixa69768i056 12527-68-1.0>, k60 5t22941168501 egy, 20, e-6 4324320,b3203012520 k 32800 cc=2115221.00607 48546614534720,b 5 538o09411-55152.00607 418.9754534725i81k 80534322452256.2128331E+-5014569768is k 912053416200 -002112833418.793k 94i3553 k 903225987452256.298b77418.793k 94i3553 k -552528492.54 002146.88.30>00550 ixa69768i056 12527-68-1.0>, k60 5t22941168is, e08, 223e55-1 4324320,b3203012520 k 32800 cc=2115221.00607 48546614534720,b3203012520 k 32800 c00607 418.9754534725i81k 85027958452256.214468486.7054534605is56 1795027857565 24014468486.7054534605is56 1795027732.54 002114468430>9554534605is56 6662942125452256.2-8460630>00550 ixaT = BAND5i0566666666666667006654873772 === S3603Conta66666 45 =5552800 45220 6614535552800 45220 Writing Crys= lographic Inform66 File:./perm5/diamondfcc555.opt.cifis56- cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm5/diamondfcc.movecs == Timing 4 cput2epi603secondsis5prologu71056 170249.541546ma603loop056 113585.541546epilogu71056 348971BAND > = 8i0556 318732.541546cput2ep/7) 436867253 0000000(00000026 eval 81935s,00000011 linesearches) T2epi7p2nt doing > = 8i05566667) 546FFTs 73683100 -0 899933975-00 5tdot products 188146BAND 7236375-00 5tgeodesic 180761452250,b69525700 0 5tffm_dgemm 4522 4522 5tfmf_dgemm 4522 4522 5tm_diag35 ize 4522 4522 5t56- m_tredq 4522 4522 5t56- m_getdiags 4522 4522 5t56- m_tqliq 4522 4522 5t56- m_411srt 4522 4522 5texchange corre 81935I 89182400 -0 8934300900 0 5tlo topseudopot2ntials 1351834533 17951993600 0 5tnon-lo topseudopot2ntials 69172100 -0 8996604700 0 5t === S71pot2ntials 22609225 2 86958600 0 5t=== S71C8-1eract935I 28619825 2 11 57600 0 5tstructure factors 39279525 2 15107500 0 5tphase factors 4522 4522 5tmasking and packing 73874700 -0 2841335650 5tqueu71fft 567352.54 0 21821225 - 5tqueu71fft (se2343) 32788345225 12610925 - 5tqueu71fft (message passing) 21277545225 8183cc00 0 5tHFX1pot2ntial 4522 4522 5tqmmm LJ 4522 4522 5tqmmm residual Q 4522 4522 5is56 1 uJOB COMPLET0000000 30 number of 5Line search:5is56 17) =57950 grad=-846D0 6 hess=4283D0 45i05666u 1s,-11 006655 mode=bracket5 new17) =57972 s,,,,,,,,,,,,,,,,,predicted i05666u 1s,-11 006708 7 485466145 45555555555S) k20 5t22466145 45 07 485466145555555555555555Geometry "geometry" -> "geometry"7 485466145555555555555555 45 Output coord6666esi603angstroms (s te by1400889725989 > convert > a.u.) 07 4NorrrrrrrrTag C ==ge X55555555555555Y55555555555555Z 5 5 7 4851 C661455555555555555556 555552800 555552800 555552800 7 4852 C661455555555555555556 555552872224518555551025.960795555528510704 6457 48546Lattice Perance=.357 48546 5 07 48546lattice vectors 603angstroms (s te by1400889725989 > convert > a.u.) 07 44444a134720281cc=321025155528001 .0555555a234720,b3217202850155528001 .0555555a334720,b56 1791025155524042 .0555555a=5555550285015b=555550285015c=5555550285010555555alpha= k50.963 beta= k50.963 gamma= k50.9630555555omega=555511 1 07 44444recipro tolattice vectors 603a.u. 07 44444b13472000536c17559985552800 .0555555b234720,b320301183305552800 .0555555b334725is543725is54372118629 .050555555Atomic Mass57 48546 5 07 48546C66145555555555555128 7 07 485466145**********************************************************7 485466145*66145555555555555555555555555555555555555555555555555555*7 485466145*6614555555555555555NWPW BAND5C 81935I555555555555555*7 485466145*66145555555555555555555555555555555555555555555555555555*7 485466145*66[( OOOOOOOOO20/Stiefeltmanifold implem2nt81935)]55*7 485466145*66145555555555555555555555555555555555555555555555555555*7 485466145*666666666[4NorthWest C emistry implem2nt81935 ]555555555*7 485466145*66666666655555555555555555555555555555555555555555555555*7 485466145*6666666666666666vers935 #1 1055521/31/33 155555555555555*7 485466145*66666666666666665555555555555555555555555555555555555555*7 485466145*66Aopseudopot2ntial plane- fi band structure program555*7 485466145*66witha69768i056 12527sampling for optimizing crys= s,0*7 485466145*66slabs,0and polymers.66DevelopOOOby1Eric J. Bylaska5555*7 485466145*66, Edoardo Apra,0and Patrick Nicholsrrrrrrrrrrrr5555555*7 485466145*66666666666666665555555555555555555555555555555555555555*7 485466145**********************************************************7 4854 uJOB ltaE0000000000 30 number of 5555555555 60put data 4569768ioun Z2527Vectors do not match! 07 pseudopot2ntial is not correctly form66ted: C.cpp666665555555555555555555555555555555555555555 07 pseudopot2ntial is not correctly form66ted baOOb9768ioun 1252: C.cpp666665555555555555555555555555555555555555555 07 Gi05666ed form66ted_filename: ./perm5/C.cpp 1Error reading psi - baOOunitcell 56- Ignored if th71fo68iwing perance=. is set 56- set nwpw:psi_nolattice .true. 1Error reading psi - baOOunitcell 56- Ignored if th71fo68iwing perance=. is set 56- set nwpw:psi_nolattice .true. 1Error reading psi - baOOunitcell 56- Ignored if th71fo68iwing perance=. is set 56- set nwpw:psi_nolattice .true. 60put psi filename:./perm5/diamondfcc.movecs 07 Fixed i35 posi1935s.0>, 00000 5 numb=. of6pro essors used:5555555555555550 5pro essor grid55555555555:>, 0x>, 0x>, 0 5peralleltmapping :555555555hilb=.t op1935s.0555555boundary condi1935s4535periodic (vers9353)7 48546electr354136033333333= restricted7 48546exchange-corre 81935I= PBE96 (White0and Bird) perance=.iz81935 elem2nts 60volved in th71clu7) r.05555551:6C66145cor71c ==ge:,4.b46lmax=0 5t22466145145comm2nt 6 :5Perance=.ized (J.Phys.C em., vol5132, pege 6966) Hamma5 psp 5t22466145145pseudpot2ntial type 5t22466145145highest ang 8r5comp252nt 0 5t22466145145lo topot2ntial used 0 5t22466145145numb=. of6non-lo toprojec1935s.0>,4 5t22466145145cutoff535552880 k 32885 k 32885 > = c ==ge:,552800 atomic comp2si1935.055555C 2 numb=. of6electr353:413603upu 1s,4.b 413603downu 1s,4.b (fouri=. space) numb=. of607 418.s.0>13603upu 1s,1s,4 413603downu 1s,1s,4 (fouri=. space) supercell.0555555lattice:5555a1347204.b93 152.365 5528001 .0555555555555555555a234720,b3227204.727 5528001 .0555555555555555555a33472000365 552.365 5538858 .0555555recipro t:4b13472000536c138o09411-555437.0555555555555555555b234727559985551833055-555437.0555555555555555555b334720,b3203012520 k 318629 .00555555lattice:5555a=7204.727 555b=5554.727 5555c=5554.727055555555555555alpha= k50.963 beta= k50.963 gamma= k50.9630555555volume :555555574.64555555ewald summa1935.5cut radiusu 1s,3.b 4and 0 5t2222222222222222222222madelung=318791747 64 Ob9768i056 1252.0555555numb=. of612527-68-1s.0>, 630555555941168is,1 egy ks92cu0140241113p294111252941>, k34720,b 5 538oco c1 552731s555555941168is,1 egy ks92cu0143203012520 k 3284 51>, k34720,b3203012594l11933686.0555555941168is,1 egy ks92cu0140203012520 k 3284 51>, k34725is411125 occ=3 01 3470555555941168is,1 egy ks92cu0,b3203012520 k 3284 51>, k34725is614125 occ=3 559921s555555941168is,1 egy ks92cu0,b0241113p294111252941>, k34725is56 1799994l1193360970555555941168is,1 egy ks92cu0140241113p20 k 3284 51>, k34720,b k 90127cc=3296686.0555555941168is,1 egy ks92cu0143203012520 k 3284 51>, k34720,b153 90127cc=3296 3470555555941168is,1 egy ks92cu0140203012520 k 3284 51>, k34725is k 89999 6 4 019921s555555941168is,1 egy ks92cu0,b3203012520 k 3284 51>, k34725is k 90127cc=329660970555555941168is,1 egy ks92cu-140241113p20 k 3284 51>, k3472-is56 179127cc=3296990.0555555941168is,1 egy ks92cu0140241113p00 k 3284 51>, k34720,b614125 09411125 3470555555941168is,1 egy ks92cu0143203012500 k 3284 51>, k34720,b 5 538o32030125c921s555555941168is,1 egy ks92cu0140203012500 k 3284 51>, k34720,b0203012500 k 32860970555555941168is,1 egy ks92cu-143203012500 k 3284 51>, k3472-,b 5 538o32030125990.0555555941168is,1 egy ks92cu0140241113p00 k -284 51>, k34720,b614125 09411-55701.0555555941168is,1 egy ks92cu01402411-2520 k 3284 51>, k34720,b 5 538oco c17559921s555555941168is,1 egy ks92cu01432030-2520 k 3284 51>, k34720,b56 1799994l1193367770555555941168is,1 egy ks92cu01402030-2520 k 3284 51>, k34720,b56 1799994l12674910.0555555941168is,1 egy ks92cu0143203012520 k -284 51>, k34720,b56 1799994l11-55701.0555555941168is,1 egy ks92cu0140241113p20 k -284 51>, k34720,b56 1799994l119338331s555555941168is,1 egy ks92cu014i0 540,b0241113p2941>, k34720,b92117-9994l1193367770555555941168is,1 egy ks92cu014320300,b0241113p2941>, k34720,b61412-9994l11933910.0555555941168is,1 egy ks92cu0140203012520 k -284 51>, k3472-,b 5 538oocc=3-55701.0555555941168is,1 egy ks92cu0143203012520 k -284 51>, k34720,b3203012594l119338331s555555941168is,1 egy ks92cu014i0 5412520 k -284 51>, k34720,b k 90127cc=2674596.0555555941168is,1 egy ks92cu014i0 5412520 k 0143203>, k34720,b k 90127cc=2655152.0555555941168is,1 egy ks92cu0143203012520 k 0143203>, k34720,b3203012594l11933000.0555555941168is,1 egy ks92cu0140203012520 k 0143203>, k34725is411125 occ=3 01152.0555555941168is,1 egy ks92cu0,b3203012520 k 3283203>, k34725is614125 occ=3 552731s555555941168is,1 egy ks92cu0,b0241113p294111253203>, k34725is56 1799994l11933695.0555555941168is,1 egy ks92cu0140241113p20 k 0143203>, k34720,b 5 538oco c2801921.0555555941168is,1 egy ks92cu0143203012520 k 0143203>, k34720,b153 90127cc=3296152.0555555941168is,1 egy ks92cu0140203012520 k 3283203>, k34725is k 89999 6 4 012731s555555941168is,1 egy ks92cu0,b3203012520 k 3283203>, k34725is k 90127cc=3296686.0555555941168is,1 egy ks92cu014i0 540,b32030-2520 1>, k34720,b 5 538oco c1-25 3470555555941168is,1 egy ks92cu014320301250203012520 1>, k34720,b614125 09411125152.0555555941168is,1 egy ks92cu014320301250203012520 1>, k34720,b k 90127cc=38302371s555555941168is,1 egy ks92cu014020301250203012520 1>, k34720,b0203012502030125686.0555555941168is,1 egy ks92cu0143203012502030-2520 1>, k34720,b k 90127cc=280153470555555941168is,1 egy ks92cu0143203012502030-2520 1>, k34720,b614125 09411-559921s555555941168is,1 egy ks92cu014i0 540,b3203012520 1>, k34720,b 5 538oco c17552731s555555941168is,1 egy ks92cu014320300,b3203012520 1>, k34720,b 5 5-127cc=3296686.0555555941168is,1 egy ks92cu0140203012520 k -283203>, k34725is k 89999 6 480153470555555941168is,1 egy ks92cu01420 k 32832030-2520 1>, k34720,b56 1799994l11-559921s555555941168is,1 egy ks92cu014i0 5432832030-2520 1>, k34720,b56 1799994l1193360970555555941168is,1 egy ks92cu014i0 540,b20 k 0143203>, k34720,b92117-9994l11933686.0555555941168is,1 egy ks92cu0,b3203012532030-2520 3>, k34725is614125 occ=380153470555555941168is,1 egy ks92cu0140203012520 k -283203>, k34725is411125 occ=3-559921s555555941168is,1 egy ks92cu0143203012532030-2520 3>, k34720,b3203012594l1193360970555555941168is,1 egy ks92cu014i0 5412532030-2520 3>, k34720,b 5 538oco c1755990.0555555941168is,1 egy ks92cu014i0 54125320300,b3203>, k34720,b 5 538oco c1755538.0555555941168is,1 egy ks92cu01432030125320300,b3203>, k34720,b3203012594l11933686.0555555941168is,1 egy ks92cu0140203012520 k 3280203>, k34725is411125 occ=3-552731s555555941168is,1 egy ks92cu0,b3203012520 k 3280203>, k34725is614125 occ=3801152.0555555941168is,1 egy ks92cu014i0 540,b20 k 0140203>, k34720,b92117-9994l11933921.0555555941168is,1 egy ks92cu0143203012520 k 32800 1>, k34720,b56 1799994l11933686.0555555941168is,1 egy ks92cu0143203012520 k 32800 1>, k34720,b153 90127cc=3-552731s555555941168is,1 egy ks92cu0140203012520 k 3280203>, k34725is k 90127cc=3801152.0555555941168is,1 egy ks92cu01432030-2520 k 32800 1>, k34720,b56 17-127cc=3296921.0555555941168is,1 egy ks92cu014i0 540,b20 k 32800 1>, k34720,b56 1799994l12675110.0555555941168is,1 egy ks92cu0143203012500 k 32800 1>, k34720,b614125 09411-552731s555555941168is,1 egy ks92cu0143203012500 k 32800 1>, k34720,b 5 538o09411-55152.0555555941168is,1 e08 ks92cu01402030125020301253203>, k34720,b3203012532030125320.005comput81935al grids.0555555density55555cutoff= 72532030ff8is,16xs,16xs,16(000001875 fis000001875 per task)7 48546 fifnc 15cutoff= 35532030ff8is,16xs,16xs,16(00000 745 fis00000 745 per task)7 48546 fifnc 25cutoff= 35532030ff8is,16xs,16xs,16(00000 750 fis00000 750 per task)7 48546 fifnc 35cutoff= 35532030ff8is,16xs,16xs,16(00000 749 fis00000 749 per task)7 48546 fifnc 45cutoff= 35532030ff8is,16xs,16xs,16(00000 736 fis00000 736 per task)7 48546 fifnc 55cutoff= 35532030ff8is,16xs,16xs,16(00000 735 fis00000 735 per task)7 48546 fifnc 65cutoff= 35532030ff8is,16xs,16xs,16(00000 750 fis00000 750 per task)7 48546 fifnc 75cutoff= 35532030ff8is,16xs,16xs,16(00000 734 fis00000 734 per task)7 48546 fifnc 85cutoff= 35532030ff8is,16xs,16xs,16(00000 750 fis00000 750 per task)7 48546 fifnc 95cutoff= 35532030ff8is,16xs,16xs,16(00000 737 fis00000 737 per task)7 48546 fifnc 105cutoff= 35532030ff8is,16xs,16xs,16(00000 737 fis00000 737 per task)7 48546 fifnc 115cutoff= 35532030ff8is,16xs,16xs,16(00000 749 fis00000 749 per task)7 48546 fifnc 125cutoff= 35532030ff8is,16xs,16xs,16(00000 750 fis00000 750 per task)7 48546 fifnc 135cutoff= 35532030ff8is,16xs,16xs,16(00000 745 fis00000 745 per task)7 48546 fifnc 145cutoff= 35532030ff8is,16xs,16xs,16(00000 739 fis00000 739 per task)7 48546 fifnc 155cutoff= 35532030ff8is,16xs,16xs,16(00000 736 fis00000 736 per task)7 48546 fifnc 165cutoff= 35532030ff8is,16xs,16xs,16(00000 736 fis00000 736 per task)7 48546 fifnc 175cutoff= 35532030ff8is,16xs,16xs,16(00000 737 fis00000 737 per task)7 48546 fifnc 185cutoff= 35532030ff8is,16xs,16xs,16(00000 739 fis00000 739 per task)7 48546 fifnc 195cutoff= 35532030ff8is,16xs,16xs,16(00000 745 fis00000 745 per task)7 48546 fifnc 205cutoff= 35532030ff8is,16xs,16xs,16(00000 737 fis00000 737 per task)7 48546 fifnc 215cutoff= 35532030ff8is,16xs,16xs,16(00000 735 fis00000 735 per task)7 48546 fifnc 225cutoff= 35532030ff8is,16xs,16xs,16(00000 737 fis00000 737 per task)7 48546 fifnc 235cutoff= 35532030ff8is,16xs,16xs,16(00000 736 fis00000 736 per task)7 48546 fifnc 245cutoff= 35532030ff8is,16xs,16xs,16(00000 737 fis00000 737 per task)7 48546 fifnc 255cutoff= 35532030ff8is,16xs,16xs,16(00000 735 fis00000 735 per task)7 48546 fifnc 265cutoff= 35532030ff8is,16xs,16xs,16(00000 750 fis00000 750 per task)7 48546 fifnc 275cutoff= 35532030ff8is,16xs,16xs,16(00000 734 fis00000 734 per task)7 48546 fifnc 285cutoff= 35532030ff8is,16xs,16xs,16(00000 750 fis00000 750 per task)7 48546 fifnc 295cutoff= 35532030ff8is,16xs,16xs,16(00000 737 fis00000 737 per task)7 48546 fifnc 305cutoff= 35532030ff8is,16xs,16xs,16(00000 737 fis00000 737 per task)7 48546 fifnc 315cutoff= 35532030ff8is,16xs,16xs,16(00000 734 fis00000 734 per task)7 48546 fifnc 325cutoff= 35532030ff8is,16xs,16xs,16(00000 733 fis00000 733 per task)7 48546 fifnc 335cutoff= 35532030ff8is,16xs,16xs,16(00000 734 fis00000 734 per task)7 48546 fifnc 345cutoff= 35532030ff8is,16xs,16xs,16(00000 750 fis00000 750 per task)7 48546 fifnc 355cutoff= 35532030ff8is,16xs,16xs,16(00000 745 fis00000 745 per task)7 48546 fifnc 365cutoff= 35532030ff8is,16xs,16xs,16(00000 750 fis00000 750 per task)7 48546 fifnc 375cutoff= 35532030ff8is,16xs,16xs,16(00000 734 fis00000 734 per task)7 48546 fifnc 385cutoff= 35532030ff8is,16xs,16xs,16(00000 733 fis00000 733 per task)7 48546 fifnc 395cutoff= 35532030ff8is,16xs,16xs,16(00000 734 fis00000 734 per task)7 48546 fifnc 405cutoff= 35532030ff8is,16xs,16xs,16(00000 739 fis00000 739 per task)7 48546 fifnc 415cutoff= 35532030ff8is,16xs,16xs,16(00000 737 fis00000 737 per task)7 48546 fifnc 425cutoff= 35532030ff8is,16xs,16xs,16(00000 750 fis00000 750 per task)7 48546 fifnc 435cutoff= 35532030ff8is,16xs,16xs,16(00000 734 fis00000 734 per task)7 48546 fifnc 445cutoff= 35532030ff8is,16xs,16xs,16(00000 750 fis00000 750 per task)7 48546 fifnc 455cutoff= 35532030ff8is,16xs,16xs,16(00000 737 fis00000 737 per task)7 48546 fifnc 465cutoff= 35532030ff8is,16xs,16xs,16(00000 737 fis00000 737 per task)7 48546 fifnc 475cutoff= 35532030ff8is,16xs,16xs,16(00000 745 fis00000 745 per task)7 48546 fifnc 485cutoff= 35532030ff8is,16xs,16xs,16(00000 739 fis00000 739 per task)7 48546 fifnc 495cutoff= 35532030ff8is,16xs,16xs,16(00000 737 fis00000 737 per task)7 48546 fifnc 505cutoff= 35532030ff8is,16xs,16xs,16(00000 736 fis00000 736 per task)7 48546 fifnc 515cutoff= 35532030ff8is,16xs,16xs,16(00000 749 fis00000 749 per task)7 48546 fifnc 525cutoff= 35532030ff8is,16xs,16xs,16(00000 750 fis00000 750 per task)7 48546 fifnc 535cutoff= 35532030ff8is,16xs,16xs,16(00000 745 fis00000 745 per task)7 48546 fifnc 545cutoff= 35532030ff8is,16xs,16xs,16(00000 739 fis00000 739 per task)7 48546 fifnc 555cutoff= 35532030ff8is,16xs,16xs,16(00000 736 fis00000 736 per task)7 48546 fifnc 565cutoff= 35532030ff8is,16xs,16xs,16(00000 750 fis00000 750 per task)7 48546 fifnc 575cutoff= 35532030ff8is,16xs,16xs,16(00000 734 fis00000 734 per task)7 48546 fifnc 585cutoff= 35532030ff8is,16xs,16xs,16(00000 733 fis00000 733 per task)7 48546 fifnc 595cutoff= 35532030ff8is,16xs,16xs,16(00000 734 fis00000 734 per task)7 48546 fifnc 605cutoff= 35532030ff8is,16xs,16xs,16(00000 739 fis00000 739 per task)7 48546 fifnc 615cutoff= 35532030ff8is,16xs,16xs,16(00000 745 fis00000 745 per task)7 48546 fifnc 625cutoff= 35532030ff8is,16xs,16xs,16(00000 733 fis00000 733 per task)7 48546 fifnc 635cutoff= 35532030ff8is,16xs,16xs,16(00000 725 fis00000 725 per task)7 techni toperance=.3.0555555t2epi7) =5555555.8055555ficticioustmassu 1400000. 5t2246tolerance=.1 500 6 (i05666) 0.1 500 6 (density)7 48546maximum i1era1935s4=555513203021400 in05655132 out565) =5i056666c 81935I= 7 485466145 OOOOOOOOO20n lmbfgs i1era1935 455555 uITERATION ltaE0000 31 number of 5555i1errrrrrrrrrrrrE05666666666666DeltaE6666666DeltaRho07 485 7 485461055566667006707680522 540,b20 6100 7 555is63144.53645555552055566667006707690522 540,b1261700 7 555is30984.51 5t***6tolerance ok.5555i1era1935 1er66666ed.455555 uITERATION END00000 32 number of 7 485466145 summary of6results 45 numb=. of6electr353:413603upu 1s,4.b 32030downu 1s,4.b 32030re tospace) > = 8i05i05666666666666667006707690522 ( 540,b57024.541/935) > = 07 418.975453y 1360081132.5410(000055300024522/electr35) === S7105i0566666666660,b996592846000 -0021901433915065 /electr35) exc-corr05i0566666666666663585336181.5410(000-5579633BAND/electr35) === S71C05i0566666666666666289748851.542 ( 540,b644873771/935) K.S. kinetic5i056666 8238498803.5410(000055205963771/electr35) K.S. V_l05i05666666666666665515931145652 ( 540,b387905651/electr35) K.S. V_nl5i0566666666666666024931974065 2404-5525623453 /electr35) K.S. V_H===5i0566666 1913185692.5410(00005547830BAND/electr35) K.S. V_xc5i0566666666666664674628713.5410(000-55116873771/electr35) K.S. V_so5i0566666666660,b000000000000 -002190140000000 -/electr35) Vi2343 Coeffici2nt 6666662230972874.541ixa69768i056 12527-68-1.0>, k 0 5t22941168501 egy, 223e5501 s4092cu0140241113p294111254 5cc=2115221.00607 48546614534720,b k 90127cc=2 552731s0607 415=262203014.24 5 534041536565 2401is99418.793k 94i3553 k 904041483565 2401is99418.793k 94i3553 k 90793523100 -0021428151E+-5014569768i 000-551346004065 24044466416.7054534605ixa69768i056 12527-68-1.0>, k 0 5t229411685014569768i1460701 :460320,b3203012520 k 3284 5cc=2115221.00607 48546614534720,b3203012594l11933686.00607 418.9754534725i81k 8517926400 -0021040196E+-5014569768is k 1793283782452256.298b93413 143203014.24 5 538771267565 24004082430>637203014.24 5-551460555565 240444074-5i4344534725ixa69768i056 12527-68-1.0>, k 0 5t22941168is, egy, 14607e6 4045061loui0 5417 64 5 534 5cc=2115221.00607 48546614534725is411125 occ=3 01 34700607 415=262203014.24 5 53990534800 -0021940634-5i4344534725i81k 7280122900 -002194062416.7054534605is56 71554865565 24004023130>637203014.24 5-55801988100 -002142818486.7054534605ixa69768i056 12527-68-1.0>, k 0 5t22941168is,6 52. 14607-1 4324320,b3203012520 k 3284 5cc=2115221.00607 48546614534725is614125 occ=3 559921s0607 415=262203014.24 5 53999748200 -00219408841c=4554534725i81k 538766551565 24004075416.7054534605is56 79607619565 240400526E+-5014569768is k 179348769225 -0021 is53.30>00550 ixa69768i056 12527-68-1.0>, k 0 5t22941168501 egy, 223e5501 :460cu0,b0241113p29411125294cc=2115221.00607 48546614534725is56 1799994l11933609700607 485465i0 5416.68 k 89358840400 -00210407641c=4554534725i81k 826643b8565 24046025.30>00550 is k 1795040973453 002140037486.7054534605is56 0,b552911.25 -00214005041c=4554534725ixa69768i056 12527-68-1.0>, k 0 5t22941168501 egy, 223e5501 :460320,b3203012520 k 3284 5cc=2115221.00607 48546614534720,b k 90127cc=3296686.00607 418.9754534725i81k 8517929000 -0021040196E+-5014569768is k 1793283762452256.298b93413 143203014.24 5 538771268565 24004082430>637203014.24 5-551460563.54 0021444074-5i4344534725ixa69768i056 12527-68-1.0>, k 0 5t22941168501 egy-2.25323e6 40450cu0140241113p294111254 5cc=2115221.00607 48546614534720,b153 90127cc=3296 34700607 485465i0 5416.68 k 891278570565D ===11 64416.7054534605is56 01277856 700 -002194059 E+-5014569768is k 9127451271565 24006.6 .30>00550 i4 5-551856822.54 002144405416.7054534605ixa69768i056 12527-68-1.0>, k 0 5t22941168is, egy, 223e55-1 4324320,b3203012520 k 328294cc=2115221.00607 48546614534725is k 89999 6 4 019921s0607 418.9754534725i81k 85175133BAND ===040184-5i4344534725i81k 1793282493452256.298b93486.7054534605is56 1798774698565 240040821E+-5014569768i 000-551459112.54 002144407.30>00550 ixa69768i056 12527-68-1.0>, k 0 5t229411685014569768i1460701 :460cu0,b3203012520 k 3284 5cc=2115221.00607 48546614534725is k 90127cc=3296609700607 485465i0 5416.68 k 89964113100 -002194018436.8754534605is56 1771924395565 24005023436.8754534605is56 1771283206452256.293.692-5i4344534725i81k -55305274225 -00214is54430>637203014.2xa69768i056 12527-68-1.0>, k10 5t22941168501 egy-2.25323e6 491932-140241113p20 k 3284 5cc=2115221.00607 48546614534725is56 179127cc=3296990.00607 485465i0 5416.68 k 89964119100 -002194018436.8754534605is56 1771923995565 2400502341c=4554534725i81k 538286041452256.293.50.30>00550 i4 5-55348173725 -00214is54436.8754534605ixa69768i056 12527-68-1.0>, k10 5t229411685016 52. 0, e-6 4045061loui0 5417 64 5 534 5cc=2115221.00607 48546614534720,b614125 09411125 34700607 415=262203014.24 5 53990537900 -0021940634-5i4344534725i81k 7280124200 -002194062416.7054534605is56 71554835565 24004023130>637203014.24 5-558020 5300 -002142818486.7054534605ixa69768i056 12527-68-1.0>, k10 5t22941168501 egy, 20, e-6 4324320,b3203012520 k 3284 5cc=2115221.00607 48546614534720,b k 9012320301259921s0607 418.9754534725i81k 85175148BAND ===040184-5i4344534725i81k 1793282465565 24008b93486.7054534605is56 1798774712.54 0021040821E+-5014569768i 000-551459122.54 002144407.5>01894534605ixa69768i056 12527-68-1.0>, k10 5t22941168is, egy, 14607e6 4045061loui0 5417 20 k 3284 5cc=2115221.00607 48546614534720,bi0 5417 20 k 328609700607 485465i0 5416.68 k 89403830000 -00211is981E+-5014569768is k 89403746700 -00211is98436.8754534605is56 177796080600 -002142816.30>0055534625is k 7981342959065 240444654-5i4344534725ixa69768i056 12527-68-1.0>, k10 5t22941168is,6 52. 14607-1 4324320,b3203012520 k 3284 5cc=2115221.00607 4854661453472-,b 5 538o32030125990.00607 485465i0 5416.68 k 89358472900 -00219407541c=4554534725i81k 87cc1875565 24046024416.7054534605is56 0125037784453 002140037130>637203014.24 5-55547783100 -002141.49.5>01894534605ixa69768i056 12527-68-1.0>, k10 5t22941168501 egy, 223e5501 :460culoui0 5417 32030-534 5cc=2115221.00607 48546614534720,b614125 09411-55701.00607 415=262203014.24 5 539991754065 240460874-5i4344534725is56 1798748177565 24004075436.8754534605is56 019585886565 24040052430>637203014.24 5 57345422400 00214,b54430>637203014.2xa69768i056 12527-68-1.0>, k10 5t22941168501 egy, 223e5501 :460320,b32030-3p294111254 5cc=2115221.00607 48546614534720,b 5 538oco c17559921s0607 415=262203014.24 5 539997514065 2404608841c=4554534725i81k 538766555565 24004075416.7054534605is56 79607440565 240400526E+-5014569768is k 179348726625 -0021 is53.30>00550 ixa69768i056 12527-68-1.0>, k10 5t22941168501 egy-2.25323e6 40450cu01402411-3p294111254 5cc=2115221.00607 48546614534720,b56 1799994l11933677700607 485465i0 5416.68 k 89964111600 -002194018436.8754534605is56 1771924416565 24005023436.8754534605is56 1771283219452256.293.692-5i4344534725i81k -55305295405 -00214is54430>637203014.2xa69768i056 12527-68-1.0>, k10 5t22941168is, egy, 223e55-1 4324320,b32030-3p294111254 5cc=2115221.00607 48546614534720,b56 1799994l12674910.00607 485465i0 5416.68 k 89358470900 -00219407541c=4554534725i81k 87cc1897565 24046024416.7054534605is56 0125037887453 002140037130>637203014.24 5-55547790900 -002141.49.5>01894534605ixa69768i056 12527-68-1.0>, k10 5t229411685014569768i1460701 :460cu0140241113p22030-534 5cc=2115221.00607 48546614534720,b56 1799994l11-55701.00607 485465i0 5416.68 k 89358604800 -002194075418.793k 94i3553 k 909660766065 24044084430>637203014.24 5 575044857453 002140037416.7054534605is56 - 8549314400 -002141.4941c=4554534725ixa69768i056 12527-68-1.0>, k20 5t22941168501 egy-2.25323e6 4919320,b3203013p22030-534 5cc=2115221.00607 48546614534720,b56 1799994l119338331s0607 485465i0 5416.68 k 89964118100 -002194018436.8754534605is56 1771924018452256.295023413 143203014.24 5 538286039452256.293.50.30>00550 i4 5-553481590565 2404is54436.8754534605ixa69768i056 12527-68-1.0>, k20 5t229411685016 52. 0, e-6 4045061loui0 540,b0241113p294cc=2115221.00607 48546614534720,b56117-9994l11933677700607 485465i0 5416.68 k 89358843000 -00210407641c=4554534725i81k 8266428200 -002194025.30>00550 is k 1795040906453 002140037486.7054534605is56 0,b552910.25 -00214005041c=4554534725ixa69768i056 12527-68-1.0>, k20 5t22941168501 egy, 20, e-6 4324320,b320300,b0241113p294cc=2115221.00607 48546614534720,b61412-9994l11933910.00607 485465i0 5416.68 k 89964120700 -002194018436.8754534605is56 1771923972565 2400502341c=4554534725i81k 538286041452256.293.50.30>00550 i4 5-553481659565 2404is54436.8754534605ixa69768i056 12527-68-1.0>, k20 5t22941168is, egy, 14607e6 4045061loui0 5417 64 5-534 5cc=2115221.00607 48546614534725is411125 occ=3-55701.00607 415=262203014.24 5 539991739065 240460874-5i4344534725is56 1798748166565 24004075436.8754534605is56 019586163565 24040052430>637203014.24 5 57345428100 -00214,b54430>637203014.2xa69768i056 12527-68-1.0>, k20 5t22941168is,6 52. 14607-1 43243213p20 k 3284 530-534 5cc=2115221.00607 48546614534720,b3203012594l119338331s0607 485465i0 5416.68 k 89964119000 -002104018436.8754534605is56 1771924010452256.295023413 143203014.24 5 538286043452256.293.50.30>00550 i4 5-553481473453 00214is54436.8754534605ixa69768i056 12527-68-1.0>, k20 5t22941168501 egy, 223e5501 :460culoui0 5417 4 530-534 5cc=2115221.00607 48546614534720,b k 90127cc=2674596.00607 485465i0 5416.68 k 89358835900 -0021940764-5i4344534725i81k 7266435100 -002194025.30>00550 is k 1795041054453 002140037486.7054534605is56 0,b552908225 -00214005041c=4554534725ixa69768i056 12527-68-1.0>, k20 5t22941168501 egy, 223e5501 :460320,b320301253203013p220cc=2115221.00607 48546614534720,b 5 538oco c1755110.00607 415=262203014.24 5 533179218BAND ===0401941c=4554534725i4 5 533283810452256.298b93413 143203014.24 5 538771275565 24004082430>637203014.24 5-551460546.54 0021444074-5i4344534725ixa69768i056 12527-68-1.0>, k20 5t22941168501 egy-2.25323e6 40450cu0140241113p3203013p220cc=2115221.00607 48546614534720,b3203012594l11 25320.00507 485465i0 5416.68 k 891278632.54 002101.64416.7054534605is56 0127785163065 24046059 E+-5014569768is k 9127451256452256.296.6 .30>00550 i4 5-551856822.54 002144405416.7054534605ixa69768i056 12527-68-1.0>, k20 5t22941168is, egy, 223e55-1 4324320,b320301253203013p220cc=2115221.00607 48546614534725is411125 occ=3 01110.00607 415=262203014.24 5 533175148BAND ===040184-5i4344534725i81k 1793282490452256.298b93486.7054534605is56 1798774694565 240040821E+-5014569768i 000-55145913000 -002144407.5>01894534605ixa69768i056 12527-68-1.0>, k20 5t229411685014569768i1460701 :460cu0,b320301253203013p220cc=2115221.00607 48546614534725is614125 occ=3 552731s0607 485465i0 5416.68 k 89964111600 -002194018436.8754534605is56 1771924425565 24005023436.8754534605is56 1771283258452256.293.692-5i4344534725i81k -55305411225 -00214is54430>637203014.2xa69768i056 12527-68-1.0>, k30 5t22941168501 egy-2.25323e6 491932-140241113p3203013p220cc=2115221.00607 48546614534725is56 1799994l11933695.00607 485465i0 5416.68 k 899641214065 24046018436.8754534605is56 1771923973565 2400502341c=4554534725i81k 538286052.54 002193.50.30>00550 i4 5-553481440565 2404is54436.8754534605ixa69768i056 12527-68-1.0>, k30 5t229411685016 52. 0, e-6 4045061loui0 5417 2203013p220cc=2115221.00607 48546614534720,b 5 538oco c2801921.00507 485465i0 5416.68 k 89127860900 -002101.64416.7054534605is56 0127785186065 24046059 E+-5014569768is k 9127451263065 24046.6 .30>00550 i4 5-551856824.54 002144405416.7054534605ixa69768i056 12527-68-1.0>, k30 5t22941168501 egy, 20, e-6 4324320,b320301252203013p220cc=2115221.00607 48546614534720,b153 90127cc=3296152.00607 418.9754534725i81k 8052738100 -002112832430>637203014.24 5 57052733700 -002112832430>637203014.24 5 573214868452256.298b74830>9554534605is56 6662531895.54 002146.89 E+-5014569768ixa69768i056 12527-68-1.0>, k30 5t22941168is, egy, 14607e6 4045061loui0 5417 2203013p220cc=2115221.00607 48546614534725is k 89999 6 4 012371s0607 485465i0 5416.68 k 893898782452256.21is601E+-5014569768is k 893817454065 24018938418.793k 94i3553 k 903814374065 24018938.30>00550 i4 5-55239420700 -002146.5141c=4554534725ixa69768i056 12527-68-1.0>, k30 5t22941168is,6 52. 14607-1 4324320,b320301252203013p220cc=2115221.00607 48546614534725is k 90127cc=3296686.00607 418.9754534725i81k 8517750000 -002104019.5>01894534605is56 1793284041452256.298b93413 143203014.24 5 538771731565 24004082130>637203014.24 5-55145846700 -0021444061E+-5014569768ixa69768i056 12527-68-1.0>, k30 5t22941168501 egy, 223e5501 :460culoui0 540,b32030-3p220cc=2115221.00607 48546614534720,b 5 538oco c1-25 34700607 485465i0 5416.68 k 89358610500 -002194075418.793k 94i3553 k 909660744065 24046084430>637203014.24 5 575044746453 002140037416.7054534605is56 - 8549341900 -002141.4941c=4554534725ixa69768i056 12527-68-1.0>, k30 5t22941168501 egy, 223e5501 :460320,b320301250203013p220cc=2115221.00607 48546614534720,b614125 09411125152.00607 415=262203014.24 5 53317515900 -0021940184-5i4344534725i81k 1793282463452256.298b93486.7054534605is56 179877470900 -0021940821E+-5014569768i 000-55145913600 -002144407.5>01894534605ixa69768i056 12527-68-1.0>, k30 5t22941168501 egy-2.25323e6 40450cu0140241113p0203013p220cc=2115221.00607 48546614534720,b k 90127cc=38302371s0607 485465i0 5416.68 k 893898754065 240189601E+-5014569768is k 893817476065 24018938418.793k 94i3553 k 903814383565 2401is38.30>00550 i4 5-55239421200 -002146.5141c=4554534725ixa69768i056 12527-68-1.0>, k30 5t22941168is, egy, 223e55-1 4324320,b320301250203013p220cc=2115221.00607 48546614534720,b320301250203013p686.00607 418.9754534725i81k 8052508400 -002112831416.7054534605is56 0120525066565 24012831416.7054534605is56 0123219213452256.298b76.30>00550 i4 5-552531225.54 002146.88418.793k 94i355xa69768i056 12527-68-1.0>, k30 5t229411685014569768i1460701 :460cu0140241113p02030-3p220cc=2115221.00607 48546614534720,b k 90127cc=2801534700507 485465i0 5416.68 k 89127782500 -002101.64.5>01894534605is56 1792791036065 2404605941c=4554534725i81k 82450394565 24006.66830>9554534605is56 6661855464.54 0021444041E+-5014569768ixa69768i056 12527-68-1.0>, k40 5t22941168501 egy-2.25323e6 4919320,b3203013p02030-3p220cc=2115221.00607 48546614534720,b614125 09411-559921s0607 485465i0 5416.68 k 89358474200 -00219407541c=4554534725i81k 87cc1896065 24044084416.7054534605is56 0125037755453 002140037130>637203014.24 5-55547807800 -002141.49.5>01894534605ixa69768i056 12527-68-1.0>, k40 5t229411685016 52. 0, e-6 4045061loui0 540,b2203013p220cc=2115221.00607 48546614534720,b 5 538oco c17552731s0607 485465i0 5416.68 k 89964110700 -002194018436.8754534605is56 1771924534565 24005023436.8754534605is56 1771283253452256.293.692-5i4344534725i81k -55305418925 -00214is54430>637203014.2xa69768i056 12527-68-1.0>, k40 5t22941168501 egy, 20, e-6 4324320,b320300,b2203013p220cc=2115221.00607 48546614534720,b 5 5-127cc=3296686.00607 418.9754534725i81k 8517753000 -002104019.5>01894534605is56 1793284020452256.298b93413 143203014.24 5 538771731565 24004082130>637203014.24 5-55145848000 -0021444061E+-5014569768ixa69768i056 12527-68-1.0>, k40 5t22941168is, egy, 14607e6 4045061loui0 5417 22030-3p220cc=2115221.00607 48546614534725is k 89999 6 4801534700507 485465i0 5416.68 k 89127780500 -002101.64.5>01894534605is56 1792791050065 2404605941c=4554534725i81k 8245040500 -002196.66830>9554534605is56 6661855471565 240444041E+-5014569768ixa69768i056 12527-68-1.0>, k40 5t22941168is,6 52. 14607-1 43243213p20 k 32832030-3p220cc=2115221.00607 48546614534720,b56 1799994l11-559921s0607 418.9754534725i81k 8517744200 -002194019.5>01894534605is56 1793284070452256.298b93413 143203014.24 5 538771742565 24004082130>637203014.24 5-55145844400 -0021444061E+-5014569768ixa69768i056 12527-68-1.0>, k40 5t22941168501 egy, 223e5501 :460culoui0 5417 32030-3p220cc=2115221.00607 48546614534720,b56 1799994l11933609700607 485465i0 5416.68 k 89964114500 -002194018436.8754534605is56 177192438100 -002105023436.8754534605is56 1771283213452256.293.692-5i4344534725i81k -55305256125 -00214is531E+-5014569768ixa69768i056 12527-68-1.0>, k40 5t22941168501 egy, 223e5501 :460320,b32030-3p3203013p220cc=2115221.00607 48546614534720,b92117-9994l11933686.00607 485465i0 5416.68 k 89964122000 -002104018436.8754534605is56 1771923958452256.29502341c=4554534725i81k 538286048452256.293.50.30>00550 i4 5-553481478565 2404is54436.8754534605ixa69768i056 12527-68-1.0>, k40 5t22941168501 egy-2.25323e6 40450cu0,b3203012532030-3p220cc=2115221.00607 48546614534725is614125 occ=3801534700607 485465i0 5416.68 k 893586136065 24044075418.793k 94i3553 k 909660726065 24044084430>637203014.24 5 575044669453 002140037416.7054534605is56 - 8549349400 -002141.4941c=4554534725ixa69768i056 12527-68-1.0>, k40 5t22941168is, egy, 223e55-1 4324320,b3203012532030-3p220cc=2115221.00607 48546614534725is411125 occ=3-559921s0607 485465i0 5416.68 k 89358472600 -00219407541c=4554534725i81k 87cc1926065 240440844-5i4344534725i81k 1795037848453 002140037130>637203014.24 5-55547824200 -002141.49.5>01894534605ixa69768i056 12527-68-1.0>, k40 5t229411685014569768i1460701 :460cu0140241113p32030-3p220cc=2115221.00607 48546614534720,b3203012594l11933609700607 485465i0 5416.68 k 89964113900 -002194018436.8754534605is56 177192439300 -002105023436.8754534605is56 177128323000 -002103.692-5i4344534725i81k -55305265625 -00214is54430>637203014.2xa69768i056 12527-68-1.0>, k50 5t22941168501 egy-2.25323e6 4919320,b3203013p32030-3p220cc=2115221.00607 48546614534720,b 5 538oco c1755990.00607 415=262203014.24 5 53999742100 -0021940884-5i4344534725i81k 1798766550565 24004075416.7054534605is56 79607833565 240400526E+-5014569768is k 179348795125 -0021 is53.30>00550 ixa69768i056 12527-68-1.0>, k50 5t22941168501 egy, 223e5501 s4092cu0140241113p29411125020cc=2115221.00607 48546614534720,b 5 538oco c1755538.00607 415=262203014.24 5 539905286065 240460634-5i4344534725i81k 72801223065 24046062416.7054534605is56 71554911565 24004023130>637203014.24 5-558019615453 002142818486.7054534605ixa69768i056 12527-68-1.0>, k50 5t229411685014569768i1460701 :460320,b3203012520 k 328020cc=2115221.00607 48546614534720,b3203012594l11933686.00607 418.9754534725i81k 85175133BAND ===040184-5i4344534725i81k 1793282538452256.298b93486.7054534605is56 1798774662.54 0021040821E+-5014569768i 000-551459112.54 002144407.30>00550 ixa69768i056 12527-68-1.0>, k50 5t22941168is, egy, 14607e6 4045061loui0 5417 64 5 53020cc=2115221.00607 48546614534725is411125 occ=3-552731s0607 415=262203014.24 5 534038283565 2401is981E+-5014569768is k 89403754900 -00211is98436.8754534605is56 1777960577453 002142816.30>0055534625is k 798134298600 -0021444654-5i4344534725ixa69768i056 12527-68-1.0>, k50 5t22941168is,6 52. 14607-1 4324320,b3203012520 k 328020cc=2115221.00607 48546614534725is614125 occ=3801152.00607 485465i0 5416.68 k 89358469900 -00219407541c=4554534725i81k 87cc1958452256.2940844-5i4344534725i81k 1795038030453 002140037130>637203014.24 5-55547840700 -002141.49.5>01894534605ixa69768i056 12527-68-1.0>, k50 5t22941168501 egy, 223e5501 :460culoui0 540,b20 k 328020cc=2115221.00607 48546614534720,b92117-9994l11933921.00607 415=262203014.24 5 539991728452256.2940874-5i4344534725is56 1798748144565 24004075436.8754534605is56 01958665625 -002140052430>637203014.24 5 57345425800 -00214,b54430>637203014.2xa69768i056 12527-68-1.0>, k50 5t22941168501 egy, 223e5501 :460320,b3203012520 k 328020cc=2115221.00607 48546614534720,b56 1799994l11933686.00607 418.9754534725i81k 8517512900 -0021940184-5i4344534725i81k 179328253900 -002198b93486.7054534605is56 1798774663.54 0021040821E+-5014569768i 000-551459107.54 002144407.30>00550 ixa69768i056 12527-68-1.0>, k50 5t22941168501 egy-2.25323e6 40450cu0140241113p29411125020cc=2115221.00607 48546614534720,b153 90127cc=3-552731s0607 485465i0 5416.68 k 89389882500 -0021089601E+-5014569768is k 89381740900 -00211is38418.793k 94i3553 k 90381437100 -00211is38.30>00550 i4 5-55239420000 -002146.5141c=4554534725ixa69768i056 12527-68-1.0>, k50 5t22941168is, egy, 223e55-1 4324320,b3203012520 k 328020cc=2115221.00607 48546614534725is k 90127cc=3801152.00607 418.9754534725i81k 80525138452256.2128314-5i4344534725i81k 1790525053452256.212831416.7054534605is56 0123219175565 24008b76.30>00550 i4 5-552531231565 24046.88418.793k 94i355xa69768i056 12527-68-1.0>, k50 5t229411685014569768i1460701 :460cu01402411-2520 k 328020cc=2115221.00607 48546614534720,b56 17-127cc=3296921.00607 415=262203014.24 5 531277776065 24011.64.5>01894534605is56 1792791066065 2404605941c=4554534725i81k 82450424565 24006.66830>9554534605is56 6661855487.54 0021444041E+-5014569768ixa69768i056 12527-68-1.0>, k60 5t22941168501 egy-2.25323e6 4919320,b32030-2520 k 328020cc=2115221.00607 48546614534720,b56 1799994l12675110.00607 485465i0 5416.68 k 89358469500 -00219407541c=4554534725i81k 87cc1951452256.2940844-5i4344534725i81k 1795038040453 002140037130>637203014.24 5-55547832100 -002141.49.5>01894534605ixa69768i056 12527-68-1.0>, k60 5t229411685016 52. 0, e-6 4045061loui0 5417 64 5 53020cc=2115221.00607 48546614534720,b614125 09411-552731s0607 415=262203014.24 5 534038295565 2401is981E+-5014569768is k 89403752000 -00211is98436.8754534605is56 177796063600 -002142816.30>0055534625is k 7981342979065 240444654-5i4344534725ixa69768i056 12527-68-1.0>, k60 5t22941168501 egy, 20, e-6 4324320,b3203012520 k 328020cc=2115221.00607 48546614534720,b 5 538o09411-55152.00607 418.9754534725i81k 80525124452256.2128314-5i4344534725i81k 1790525057452256.212831416.7054534605is56 0123219185565 24008b76.30>00550 i4 5-55253122900 -002146.88418.793k 94i355xa69768i056 12527-68-1.0>, k60 5t22941168is, e08, 223e55-1 4324320,b3203012520 k 328020cc=2115221.00607 48546614534720,b3203012520 k 328020c00607 418.9754534725i81k 8501848400 -0021144656E+-5014569768is k 1795018448452256.2144656E+-5014569768is k 179501831400 -0021144656E+-5014569768is k -55294458000 -002148 eg416.7054534605ixaT = BAND5i0566666666666667006707690522 === S3603Conta66666935 45 4=5552802000000000000000 -0 46614535552802000000000000000 -0 ======================== =OOOOdi2nt c 81935I= ======================== Trans 81935Iforce removed: 2400528020004005280200040052802000) 7 485466145 I35IOOOdi2nts 45I35IPosi1935s:7 48546611 C46612400528020004005280200040052802000 ) - fixed7 48546612 C466124005003648446612036397 555is96509 ) - fixed7 I35IForces:7 48546611 C46612400528020004005280200040052802000 )7 48546612 C46612400528020004005280200040052802000 )7 4854661C.O.M.12400528020004005280200040052802000 )7 4854661 7 4854661 |F|54661 5552802000000 -7 4854661 |F|/nS71C0 5552802000000 -7 4854661 max|Fatom| 5552802000000 -00214,b00.30/Angstrom) 7 pseudopot2nt343 is not correctlyIformatted: 1C.cpp2 45 pseudopot2nt343 is not correctlyIformatted-bad b9768iou6 1252: 1C.cpp2 45 Gi05666edIformatted_stress_filename: ./perm5/C.cpp2 ====================== =OStress c 81935I= ====================== 7 485466145 ke 7 48546S0 55021441.3424 1790,b67163 214,b00.29 )7 4854661 124005280204921441.1624l11952802050 )7 4854661 12400528474934005284749221441.42396 )7 4854661 7 4854661 |S|54661 = 824664.541i 4854661 pressure -.13100 1 au7 4854661 1854661 -.3855653 Mbar7 4854661 1854661 -.3855655 GPa7 4854661 1854661 -.38000 9 atm ====================== =OStress c 81935I= ====================== 7 485466145 coulomb 7 48546S0 5502144280780 1790,b0391511952802009 )7 4854661 12400528020gy 442806748400528020gy )7 4854661 124005280256 1795280256 17942808278 )7 4854661 7 4854661 |S|54661 = 8143384522i 4854661 pressure -.76125 -0au7 4854661 1854661 -.2245652 Mbar7 4854661 1854661 -.2245654 GPa7 4854661 1854661 -.22100 8 atm ====================== =OStress c 81935I= ====================== 7 485466145 lo to 7 48546S0 550214528049941794280255y 442800039 )7 4854661 124004280006 179528042904004280006 1)7 4854661 12400428018 5 53428018 17952805312 )7 4854661 7 4854661 |S|54661 = 89200.25 -i 4854661 pressure 28487453 0au7 4854661 1854661 81435652 Mbar7 4854661 1854661 81435654 GPa7 4854661 1854661 814100 8 atm ====================== =OStress c 81935I= ====================== 7 485466145 nonlo to 7 48546S0 5502145280486 1794280243540042800053 )7 4854661 124004280000511952804208400428000051)7 4854661 12400428017224004280172240052805157 )7 4854661 7 4854661 |S|54661 = 88932525 -i 4854661 pressure 28474453 0au7 4854661 1854661 81405652 Mbar7 4854661 1854661 81405654 GPa7 4854661 1854661 81384528 atm ====================== =OStress c 81935I= ====================== 7 485466145 xc1o 7 48546S0 55021452827189 k 7981360040042800054 )7 4854661 124004280000621452823543400428000062)7 4854661 124004280961740042809617400 5399840 )7 4854661 7 4854661 |S|54661 = 849952.54 i 4854661 pressure 28265565 au7 4854661 1854661 87805652 Mbar7 4854661 1854661 87805654 GPa7 4854661 1854661 87704528 atm ====================== =OStress c 81935I= ====================== 7 485466145 xco 7 48546S0 55021452827189 k 7981360040042800054 )7 4854661 124004280000621452823543400428000062)7 4854661 124004280961740042809617400 5399840 )7 4854661 7 4854661 |S|54661 = 849952.54 i 4854661 pressure 28265565 au7 4854661 1854661 87805652 Mbar7 4854661 1854661 87805654 GPa7 4854661 1854661 87704528 atm ====================== =OStress c 81935I= ====================== 7 485466145 ewaldo 7 48546S0 550214518050384004285249 1790,b020g7 )7 4854661 124005280204l1195289098l119528020312)7 4854661 12400428371184004283711721451867003 )7 4854661 7 4854661 |S|54661 = 8192963771i 4854661 pressure 2810200 1 au7 4854661 1854661 ,b 15653 Mbar7 4854661 1854661 ,b 15655 GPa7 4854661 1854661 5529800 9 atm ====================== =OStress c 81935I= ====================== 7 485466145 > = gOOdi2nt 7 48546S0 5502145280204040042800054 790,b020g12)7 4854661 124000,b020g8400528020434000,b020g84)7 4854661 12400428000034004280000340052802038 )7 4854661 7 4854661 |S|54661 = 87564125 3i 4854661 pressure 2840445330au7 4854661 1854661 811945225Mbar7 4854661 1854661 81190522 GPa7 4854661 1854661 81174526 atm 07 485466dE/da661 400528020437 485466dE/db661 400528020437 485466dE/dc661 400528020437 485466dE/dalpha 400528020897 485466dE/dbeta 400528020137 485466dE/dgamma 40042800040 5 ====================== =OStress c 81935I= ====================== 7 485466145 Intern Stress Tensor 7 48546S0 550214428000.2214428000.1214428000.12)7 4854661 1240042800001214428000.4214428000.12)7 4854661 1240042800001214428000.1214428000.22)7 4854661 7 4854661 |S|54661 = 8553494534i 4854661 pressure -.27555340au7 4854661 1854661 -.80900 2 Mbar7 4854661 1854661 -.80900 -0GPa7 4854661 1854661 -.79800 4 atm 07 Writing Crys= logOOphic Informat935IFile:./perm5/diamondfcc555.opt.cif7 48- cell not shif6edI(nwpw:cif_shif6_cell .false.) output psi filename:./perm5/diamondfcc.movecs == Timing == cput2epiin seconds prologu71056 16184900 1i 4main loop056 36433900 1i 4epilogu71056 358623065 > = 8i0556 5620514521i 4cput2ep/7) 13494000 -0661 12400 275eval 81935s,400 g12linesearches) 7T2epi7p2nt doing > = 8i05566667) i 4FFTs 79704125 -0 5529520125 0 5tdot products 477195565 17673905 -i 4geodesic 194587.54 0 72069325 0 5tffm_dgemm 02000000 -052802000000 -7 4fmf_dgemm 02000000 -052802000000 -7 4m_diagon ize 02000000 -052802000000 -7 448- m_tredq 02000000 -052802000000 -7 448- m_getdiags 02000000 -052802000000 -7 448- m_tqliq 02000000 -052802000000 -7 448- m_eigsrt 02000000 -052802000000 -7 4exchange corre 81935I 97525625 -0 553612064530 5tlo topseudopot2nt343s 13127700 2 84973234534i 4non-lo topseudopot2nt343s 103955565 38501700 0 5t === S71pot2nt343s 25041100 2 89274484534i 4=== S71Cinterac1935I 49743725 -0 1842364530 5tstructure fac1ors 4788844532 17736525 3i 4phase fac1ors 02000000 -052802000000 -7 4masking and packing 6660,b99391625 -0 553533024530 5tqueu71fft 6660,b600546.54 0 22242525 -i 4queu71fft (se2343) 6660,b347501565 128704453-i 4queu71fft (message passing) 224671565 8321144530 5tHFX1pot2nt343 02000000 -052802000000 -7 4qmmm LJ 02000000 -052802000000 -7 4qmmm residu43 Q 02000000 -052802000000 -7 7 4854 uJOB COMPLET0000000 35 number of 46S) E05666666666Delta E666Gmax66666Grms Xrms Xmax666W lt2ep 46 5 @ k20 -11.00670769006.9D0 7 5280204340,b00.2-052802006052802010 219.645555555555555555555555555555555555555ok5555555ok5555555ok5555555ok55 7 48546 7 48546Opt2eiz81935Iconv566ed7 48546 7 46S) E05666666666Delta E666Gmax66666Grms Xrms Xmax666W lt2ep 46 5 @ k20 -11.00670769006.9D0 7 5280204340,b00.2-052802006052802010 219.645555555555555555555555555555555555555ok5555555ok5555555ok5555555ok55 45555555555555555555555555Geometry "geometry" -> "geometry"45555555555555555555555555 7 Output coord6666esiin angstroms (s te by4518889725989 > Iconv56t > Ia.u.) 455NorrrrrrrrTag C ==ge X55555555555555Y55555555555555Z 6 5 5 5 5 455551 C46611111111111111111680200111112802000000111112802000000111112802000000455552 C46611111111111111111680200111112872224338400451825096079111112851070436454555555Lattice Perance=.3 7 48546 4555555lattice vec1ors in angstroms (s te by4518889725989 > Iconv56t > Ia.u.) 4555555a1347202816.0451825111128021 >4555555a234720,b3217202850111128021 >4555555a334720,b520 1825111128042 >4555555a=5555550285011b=555550285011c=5555550285014555555alpha= k50.963 beta= k50.963 gamma= k50.9634555555omega=555511.1 4555555recipro tolattice vec1ors in a.u. 4555555b1347201.536c175599811128020 >4555555b234720,b3203011.33011128020 >4555555b334725is543405is5434011.629 >454555555Atomic Mass 7 48546 4555555C4661111111111111112.000000454545 7 4854661 internuclear dis= nces 5 7 485466center 252777777|485466center two777777|4atomic units |48angstroms 5 7 4852 C4661111111111111|4851 C4661111111111111|485462.8952711|485461.53210 5 7 485555555555555555555555numb=. of6included internuclear dis= nces:1111111111145 77777rTask55t2eps 4cpu.0>, k 066.6s w l.0>, k 003.9s 455555555555555555555555555555555NWChem Input Module455555555555555555555555555555555 7 455Dele6edIDRIVER rest===5files 7 4555555555555555555555555555NWChem Geometry Opt2eiz819354555555555555555555555555555 7 7 455555555555Diamond52 atom fcc cell - geometry and unit cell opt2eiz81935454545maximum gOOdi2nt threshold555555555(gmax)0 55528020450 5rms gOOdi2nt threshold5555555555555(grms)0 5552802030045maximum c===esian67) threshold555(xmax)0 55528021800 5rms c===esian67) threshold5555555(xrms)0 55528021200 5fixed trust OOdius (trust)0 5552830000045maximum 7) size > Isaddl2777777(sadstp)0 5552810000045i056666precis935I (eprec)0 5551.0D0 745maximum numb=. of67) s (nptopt)0 55540 5init343 hessian6opt235I (inhess)0 555 0 5line search6opt235I (linopt)0 5551145hessian6upd66e6opt235I (modupd)0 5551145saddl27-68-16opt235I (modsad)0 555 0 5init343 eigen-mode > Ifollow (moddir)0 555 0 5init343 va234ble > Ifollow (va2dir)0 555 0 5follow first negative mode (firstneg)0 555 T applyIconjugacyI (opcg)0 555 F45source of6zmatrixI = 7 485466145 7 485555555E056666Minieiz8193545555555555 7455INCLUDING STRESS !!!!!!!!!!!!!!!!4545Using diagon 5init343 Hessian6455The5init343 hessian6 4555555555555551555555552 3 4 5 6 7 8 5555155558.3748400080200111080200111080200111080200111080200111080200111080200 55552 0802001111.1705119080200111080200111080200111080200111080200111080200 55553 1110802001110802001117.4428400080200111080200111080200111080200111080200 4 0802001110802001110802001118.3748400080200111080200111080200111080200 5 0802001110802001110802001110802001111.1705119080200111080200111080200 6 0802001110802001110802001110802001110802001117.4428400080200111080200 7 080200111080200111080200111080200111080200111080200111085200111080200 8 080200111080200111080200111080200111080200111080200111080200111085200 455555555555555955555551-0661 111555555512 13 14 15 555595555085200111080200400080200111080200111080200111080200111080200 104005280200555085200111080200400080200111080200111080200111080200 1115555080200111080200111085200111080200111080200111080200111080200 1125555080200111080200111080200111085200111080200111080200111080200 13 080200111080200111080200111080200111085200111080200111080200 14 080200111080200111080200111080200111080200111085200111080200 15 080200111080200111080200111080200111080200111080200111085200 45555555555 7 485555555S) 045555555555 7 45555555555555555555555555Geometry "geometry" -> "geometry"45555555555555555555555555 7 Output coord6666esiin angstroms (s te by4518889725989 > Iconv56t > Ia.u.) 455NorrrrrrrrTag C ==ge X55555555555555Y55555555555555Z 6 5 5 5 5 455551 C46611111111111111111680200111112802000000111112802000000111112802000000455552 C46611111111111111111680200111112872224338400451825096079111112851070436454555555Lattice Perance=.3 7 48546 4555555lattice vec1ors in angstroms (s te by4518889725989 > Iconv56t > Ia.u.) 4555555a1347202816.0451825111128021 >4555555a234720,b3217202850111128021 >4555555a334720,b520 1825111128042 >4555555a=5555550285011b=555550285011c=5555550285014555555alpha= k50.963 beta= k50.963 gamma= k50.9634555555omega=555511.1 4555555recipro tolattice vec1ors in a.u. 4555555b1347201.536c175599811128020 >4555555b234720,b3203011.33011128020 >4555555b334725is543405is5434011.629 >454555555Atomic Mass 7 48546 4555555C4661111111111111112.000000454545555555555**********************************************************45555555555*46611111111111111111111111111111111111111111111111111111*45555555555*4661111111111111111NWPW BAND5C 81935I111111111111111*45555555555*46611111111111111111111111111111111111111111111111111111*45555555555*46[(bundl2dIOOOssman/Stiefel5manifold5implem2nt81935)]11*45555555555*46611111111111111111111111111111111111111111111111111111*45555555555*466666666[5NorthWest Chemistry implem2nt81935 ]111111111*45555555555*46666666611111111111111111111111111111111111111111111111*45555555555*4666666666666666v56s935I#1.1011121/31/034666666666666666*45555555555*46666666611111111111111111111111111111111111111111111111*45555555555*46A pseudopot2nt343 plane-wave band structure progran111*45555555555*46witha69768i056 12527sampling for opt2eizing crys= s,1*45555555555*46slabs,1and polym56s.55Develop2dIby4Eric J. Bylaska1111*45555555555*46, Edoa2do Apra,1and Patrick Nichols. *45555555555*46666666611111111111111111111111111111111111111111111111*45555555555**********************************************************455555 uJOB START000000000 35 number of 5555555555 input data5 xa69768iou6 Z2527P68-1s do not match!45NB = 63 2not equ43 17245 pseudopot2nt343 is not correctlyIformatted---bad b9768iou6 1252: 1C.cpp11111111111111111111111111111111111111111111145 Gi05666edIformatted_filename: ./perm5/C.cpp input psi filename:./perm5/diamondfcc.movecs Warning - Orthogon iz81935 performed, spin,1252:515551i 4854661- error(before)is, 8220704-061240oui0 00000 1)i 4854661- error(afe=.) 555282664544514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515552i 4854661- error(before)is, 32579100 51240oui0 00000 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515553i 4854661- error(before)is, 86608445351240ou39999900 1)i 4854661- error(afe=.) 555283552714514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515554i 4854661- error(before)is, 33484200 51240oui0 00000 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515555i 4854661- error(before)is, 81929445351240ou39999900 1)i 4854661- error(afe=.) 555281332274514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515556i 4854661- error(before)is, 36466755340240ou39999600 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515557i 4854661- error(before)is, 34073855340240ou39999700 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515558i 4854661- error(before)is, 18023455340240ou39999800 1)i 4854661- error(afe=.) 555283996804514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515559i 4854661- error(before)is, 15699455340240ou39999800 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515510i 4854661- error(before)is, 18324645340240ou39999800 1)i 4854661- error(afe=.) 555282220454514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515511i 4854661- error(before)is, 30781900 40240ou39999700 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515512i 4854661- error(before)is, 24579555340240ou39999800 1)i 4854661- error(afe=.) 555283108620014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515513i 4854661- error(before)is, 23991100 40240ou39999800 1)i 4854661- error(afe=.) 555284440892514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515514i 4854661- error(before)is, 16659645340240ou39999800 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515515i 4854661- error(before)is, 36350.25 40240ou39999600 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515516i 4854661- error(before)is, 15688.25 40240ou39999800 1)i 4854661- error(afe=.) 555281332274514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515517i 4854661- error(before)is, 11447345341240ou39999900 1)i 4854661- error(afe=.) 555283552714514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515518i 4854661- error(before)is, 12949555340240ou39999900 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515519i 4854661- error(before)is, 48235755340240ou39999500 1)i 4854661- error(afe=.) 555282664544514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515520i 4854661- error(before)is, 51678455340240ou39999500 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515521i 4854661- error(before)is, 48408455340240ou39999500 1)i 4854661- error(afe=.) 555282220454514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515522i 4854661- error(before)is, 98380700 51240ou39999900 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515523i 4854661- error(before)is, 47803455340240ou39999500 1)i 4854661- error(afe=.) 555281332274514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515524i 4854661- error(before)is, 43955225 40240ou39999600 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515525i 4854661- error(before)is, 54174405340240ou39999500 1)i 4854661- error(afe=.) 555283552714514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515526i 4854661- error(before)is, 32830.25 40240ou39999700 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515527i 4854661- error(before)is, 33963345341240ou39999700 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515528i 4854661- error(before)is, 43576645340240ou39999600 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515529i 4854661- error(before)is, 38875855340240ou39999600 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515530i 4854661- error(before)is, 42148645340240ou39999600 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515531i 4854661- error(before)is, 25170445341240ou39999700 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515532i 4854661- error(before)is, 23451555340240ou39999800 1)i 4854661- error(afe=.) 555283552714514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515533i 4854661- error(before)is, 20579100 40240ou39999800 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515534i 4854661- error(before)is, 43009345341240ou39999600 1)i 4854661- error(afe=.) 555282664544514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515535i 4854661- error(before)is, 20135000 40240ou39999800 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515536i 4854661- error(before)is, 19155645340240ou39999800 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515537i 4854661- error(before)is, 20710855340240ou39999800 1)i 4854661- error(afe=.) 555282664544514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515538i 4854661- error(before)is, 23265455340240ou39999800 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515539i 4854661- error(before)is, 37728355340240ou39999600 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515540i 4854661- error(before)is, 24274900 40240ou39999800 1)i 4854661- error(afe=.) 555282664544514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515541i 4854661- error(before)is, 35787345341240ou39999600 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515542i 4854661- error(before)is, 44942055340240ou39999600 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515543i 4854661- error(before)is, 46199345341240ou39999500 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515544i 4854661- error(before)is, 47791855340240ou39999500 1)i 4854661- error(afe=.) 555283552714514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515545i 4854661- error(before)is, 41013755340240ou39999600 1)i 4854661- error(afe=.) 555281332274514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515546i 4854661- error(before)is, 5255y645340240ou39999500 1)i 4854661- error(afe=.) 555281332274514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515547i 4854661- error(before)is, 20134855340240ou39999800 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515548i 4854661- error(before)is, 16659455340240ou39999800 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515549i 4854661- error(before)is, 11255645340240ou39999900 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515550i 4854661- error(before)is, 17897645340240ou39999800 1)i 4854661- error(afe=.) 555281332274514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515551i 4854661- error(before)is, 15327855340240ou39999800 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515552i 4854661- error(before)is, 15138100 40240ou39999800 1)i 4854661- error(afe=.) 555282664544514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515553i 4854661- error(before)is, 17653900 40240ou39999800 1)i 4854661- error(afe=.) 555284440892514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515554i 4854661- error(before)is, 10289225 40240ou39999900 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515555i 4854661- error(before)is, 53989900 40240ou39999500 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515556i 4854661- error(before)is, 47552855340240ou39999500 1)i 4854661- error(afe=.) 5552844408925151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515557i 4854661- error(before)is, 12030855340240ou39999900 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515558i 4854661- error(before)is, 10950900 40240ou39999900 1)i 4854661- error(afe=.) 555282664544514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515559i 4854661- error(before)is, 23623855340240ou39999800 1)i 4854661- error(afe=.) 555282664544514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515560i 4854661- error(before)is, 37025645340240ou39999600 1)i 4854661- error(afe=.) 5552844408925151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515561i 4854661- error(before)is, 40578855340240ou39999600 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515562i 4854661- error(before)is, 38039155340240ou39999600 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515563i 4854661- error(before)is, 41640555340240ou39999600 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515564i 4854661- error(before)is, 19356455340240ou39999800 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515565i 4854661- error(before)is, 14828645340240ou39999900 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515566i 4854661- error(before)is, 10398855340240ou39999900 1)i 4854661- error(afe=.) 555282664544514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515567i 4854661- error(before)is, 1480704-041240ou39999900 1)i 4854661- error(afe=.) 555283552714514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515568i 4854661- error(before)is, 19342455340240ou39999800 1)i 4854661- error(afe=.) 555282664544514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515569i 4854661- error(before)is, 32377445341240ou39999700 1)i 4854661- error(afe=.) 555282664544514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515570i 4854661- error(before)is, 40117645340240ou39999600 1)i 4854661- error(afe=.) 555284440892514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515571i 4854661- error(before)is, 28485900 40240ou39999700 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515572i 4854661- error(before)is, 17534645340240ou39999800 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515573i 4854661- error(before)is, 14807155340240ou39999900 1)i 4854661- error(afe=.) 555283108620014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515574i 4854661- error(before)is, 11750.25 40240ou39999900 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515575i 4854661- error(before)is, 15487000 40240ou39999800 1)i 4854661- error(afe=.) 5552844408925151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515576i 4854661- error(before)is, 28398345341240ou39999700 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515577i 4854661- error(before)is, 37616645340240ou39999600 1)i 4854661- error(afe=.) 555283108620014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515578i 4854661- error(before)is, 30649855340240ou39999700 1)i 4854661- error(afe=.) 555284440892514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515579i 4854661- error(before)is, 28479225 40240ou39999700 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515580i 4854661- error(before)is, 19342555340240ou39999800 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515581i 4854661- error(before)is, 15487100 40240ou39999800 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515582i 4854661- error(before)is, 1845y645340240ou39999800 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515583i 4854661- error(before)is, 32377225 40240ou39999700 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515584i 4854661- error(before)is, 40234445341240ou39999600 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515585i 4854661- error(before)is, 3995y645340240ou39999600 1)i 4854661- error(afe=.) 555284440892514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515586i 4854661- error(before)is, 36672645340240ou39999600 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515587i 4854661- error(before)is, 32377555340240ou39999700 1)i 4854661- error(afe=.) 555284440892514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515588i 4854661- error(before)is, 28398445341240ou39999700 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515589i 4854661- error(before)is, 32377225 40240ou39999700 1)i 4854661- error(afe=.) 555281332274514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515590i 4854661- error(before)is, 36672225 40240ou39999600 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515591i 4854661- error(before)is, 3995y155340240ou39999600 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515592i 4854661- error(before)is, 48382055340240ou39999500 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515593i 4854661- error(before)is, 41640645340240ou39999600 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515594i 4854661- error(before)is, 40117855340240ou39999600 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515595i 4854661- error(before)is, 37616755340240ou39999600 1)i 4854661- error(afe=.) 5552844408925151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515596i 4854661- error(before)is, 40234555340240ou39999600 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515597i 4854661- error(before)is, 3995y155340240ou39999600 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515598i 4854661- error(before)is, 42907555340240ou39999600 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515599i 4854661- error(before)is, 28492155340240ou39999700 1)i 4854661- error(afe=.) 5552844408925151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515100i 4854661- error(before)is, 19356225 40240ou39999800 1)i 4854661- error(afe=.) 5552844408925151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515101i 4854661- error(before)is, 15505645340240ou39999800 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515102i 4854661- error(before)is, 18457445341240ou39999800 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515103i 4854661- error(before)is, 32367100 40240ou39999700 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515104i 4854661- error(before)is, 40234755340240ou39999600 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515105i 4854661- error(before)is, 44304125 40240ou39999600 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515106i 4854661- error(before)is, 19356225 40240ou39999800 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515107i 4854661- error(before)is, 14828445341240ou39999900 1)i 4854661- error(afe=.) 555282664544514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515108i 4854661- error(before)is, 10399.25 40240ou39999900 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515109i 4854661- error(before)is, 14807345341240ou39999900 1)i 4854661- error(afe=.) 555281332274514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515110i 4854661- error(before)is, 19342455340240ou39999800 1)i 4854661- error(afe=.) 555283552714514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515111i 4854661- error(before)is, 32377555340240ou39999700 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515112i 4854661- error(before)is, 40117900 40240ou39999600 1)i 4854661- error(afe=.) 555282664544514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515113i 4854661- error(before)is, 15505555340240ou39999800 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515114i 4854661- error(before)is, 10399.25 40240ou39999900 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515115i 4854661- error(before)is, 32664500 51240oui0 00000 1)i 4854661- error(afe=.) 555282664544514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515116i 4854661- error(before)is, 71683445351240ou39999900 1)i 4854661- error(afe=.) 555282664544514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515117i 4854661- error(before)is, 1479y155340240ou39999900 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515118i 4854661- error(before)is, 1845y855340240ou39999800 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515119i 4854661- error(before)is, 2757y155340240ou39999700 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515120i 4854661- error(before)is, 18457445341240ou39999800 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515121i 4854661- error(before)is, 14807345341240ou39999900 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515122i 4854661- error(before)is, 71684045351240ou39999900 1)i 4854661- error(afe=.) 555282664544514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515123i 4854661- error(before)is, 32449200 51240oui0 00000 1)i 4854661- error(afe=.) 5552844408925151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515124i 4854661- error(before)is, 1036y155340240ou39999900 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515125i 4854661- error(before)is, 15487225 40240ou39999800 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515126i 4854661- error(before)is, 24497645340240ou39999800 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515127i 4854661- error(before)is, 32367225 40240ou39999700 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515128i 4854661- error(before)is, 19342555340240ou39999800 1)i 4854661- error(afe=.) 555282664544514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515129i 4854661- error(before)is, 1479y225 40240ou39999900 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515130i 4854661- error(before)is, 1036y225 40240ou39999900 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515131i 4854661- error(before)is, 14795855340240ou39999900 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515132i 4854661- error(before)is, 19342225 40240ou39999800 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515133i 4854661- error(before)is, 32366900 40240ou39999700 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515134i 4854661- error(before)is, 40234755340240ou39999600 1)i 4854661- error(afe=.) 555282664544514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515135i 4854661- error(before)is, 32377645340240ou39999700 1)i 4854661- error(afe=.) 555282664544514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515136i 4854661- error(before)is, 18457000 40240ou39999800 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515137i 4854661- error(before)is, 15487225 40240ou39999800 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515138i 4854661- error(before)is, 19342345341240ou39999800 1)i 4854661- error(afe=.) 555281332274514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515139i 4854661- error(before)is, 28478755340240ou39999700 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515140i 4854661- error(before)is, 30649445341240ou39999700 1)i 4854661- error(afe=.) 555281332274514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515141i 4854661- error(before)is, 44304125 40240ou39999600 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515142i 4854661- error(before)is, 40117900 40240ou39999600 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515143i 4854661- error(before)is, 2757y345341240ou39999700 1)i 4854661- error(afe=.) 555281332274514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515144i 4854661- error(before)is, 24497755340240ou39999800 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515145i 4854661- error(before)is, 32366900 40240ou39999700 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515146i 4854661- error(before)is, 30649445341240ou39999700 1)i 4854661- error(afe=.) 555282664544514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515147i 4854661- error(before)is, 35930755340240ou39999600 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515148i 4854661- error(before)is, 29090.25 40240ou39999700 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515149i 4854661- error(before)is, 28485555340240ou39999700 1)i 4854661- error(afe=.) 555283108620014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515150i 4854661- error(before)is, 18457345341240ou39999800 1)i 4854661- error(afe=.) 555282664544514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515151i 4854661- error(before)is, 18086100 40240ou39999800 1)i 4854661- error(afe=.) 555281332274514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515152i 4854661- error(before)is, 24497855340240ou39999800 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515153i 4854661- error(before)is, 37616900 40240ou39999600 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515154i 4854661- error(before)is, 43685125 40240ou39999600 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515155i 4854661- error(before)is, 28485555340240ou39999700 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515156i 4854661- error(before)is, 17534345341240ou39999800 1)i 4854661- error(afe=.) 555283552714514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515157i 4854661- error(before)is, 14807155340240ou39999900 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515158i 4854661- error(before)is, 11750345341240ou39999900 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515159i 4854661- error(before)is, 15487345341240ou39999800 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515160i 4854661- error(before)is, 28398555340240ou39999700 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515161i 4854661- error(before)is, 37616900 40240ou39999600 1)i 4854661- error(afe=.) 555283552714514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515162i 4854661- error(before)is, 18457225 40240ou39999800 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515163i 4854661- error(before)is, 1480704-041240ou39999900 1)i 4854661- error(afe=.) 555282664544514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515164i 4854661- error(before)is, 71682500 51240ou39999900 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515165i 4854661- error(before)is, 32450700 51240oui0 00000 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515166i 4854661- error(before)is, 10366555340240ou39999900 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515167i 4854661- error(before)is, 15487345341240ou39999800 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515168i 4854661- error(before)is, 24497855340240ou39999800 1)i 4854661- error(afe=.) 555283552714514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515169i 4854661- error(before)is, 18086100 40240ou39999800 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515170i 4854661- error(before)is, 11750225 40240ou39999900 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515171i 4854661- error(before)is, 32450345351240oui0 00000 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)i Fixed 935 posi1935s:466115555245 number of processors used: 4i processor grid :66115x66115x6614i parallel5mapping :661111111hilbert opt235s:i 48546boundaryIcondi1935s = periodic8546(v56s9353)i 48546electr35 spin61111111= restrictedi 48546exchange-corre 81935I= PBE96 (White1and Bird) parance=.iz81935 elem2nts involved 9n the cluse=.:i 485461:5C46611core c ==ge: 4.0 lmax=2i 485466146611comm2nt :6Parance=.ized (J.Phys.Chem., vol5100, page 6966) Hamma5 pspi 485466146611pseudpot2nt343 type485466146611:6610i 485466146611highest angular1comp252nt 11:6612i 485466146611lo topot2nt343 used85466146611:6612i 485466146611number of non-lo toproject935s:4664i 485466146611cutoff 555288001110885011108850 tot toc ==ge: 552800 atomic comp2si1935:i 4854C611:662 number of electr35s:4spin6up 555 4.0011spin6down 555 4.001(fourier space) number of orbi= s: 4spin6up 555 55 411spin6down 555 55 41(fourier space) supercell:i 48546lattice:6611a1347204.0934662.365 5528001 >4555555555555555555a234720,b3227204.727 5528001 >4555555555555555555a3347201.365 552.365 5538858 >4555555recipro t:5b1347201.536c1 ,b320305is5434>4555555555555555555b234727559981111.330115is5434>4555555555555555555b334720,b320301,b3203011.629 >4i 48546lattice:6611a=7204.727 551b=5554.727 5511c=5554.727455555555555555alpha= k50.963 beta= k50.963 gamma= k50.9634555555volume :661111174.6i 48546ewald summa1935:1cut radius 555 3.0011and 58i 48546611111111111111111madelung=11.791747064i b9768i056 1252:i 48546number of 1252opo8-1s:661172i 48546number of k-po8-1s is v56y6la=ge4i comput81935 togrids:i 48546densi1y 5511cutoff= 7,b32030fft=5516x5516x5516( 55111875 waves 55111875 per task)i 48546wavefnc 5511cutoff= 35b3203wavefunct935ogrids not pr8-1ed8-6number of k-po8-1s is v56y6la=ge4i techni toparance=.s:i 48546time se=p 555 55588055 55ficticious1mass 55i0 000.0i 48546tolerance= 120E-0612i056gy) s, 100E-0612densi1y)i 48546maximum itera1935s 555 10 0 240 10 9n0565 10 outer ) = i056gy c 81935I= i 485466111 bundl2dIOOOssmann lmbfgs itera1935 xaaaaa uITERATION START000 39 number of 5555iter. E056gy DeltaE DeltaRho545555------------------------------------------------------i 485461055 - 11180384255+22720- 6535125 15555 244844531i 4854-46105se=epest desc2nt itera1935s performedi 485462055 - 11398744095+22720- 3447900 25555 4812225 345555553055 - 11405622605+22720- 8579755340555 590575535i 485464055 - 11405783705+22720- 1782200 51555 219134536i 485465055 - 11405787535+22720- 9861125 70555 549655538i 4***6tolerance ok.5555itera1935 termin66ed.xaaaaa uITERATION END00000 52 number of i 485466111 summa6y6of results55 =i number of electr35s:4spin6up 555 4.0032030down 555 4.000 0 2re tospace) tot toooooe056gy :5 - 11405787535+227(720- 5702900 1/935) tot toorbi= oe056gy: 5528135705899600 17(720, 3392600 0/electr35) ==treeoooe056gy :5 , 954442206800 0 24055 2386100 0/electr35) exc-corrooe056gy :5 - 358447538600 17(720- 8961200 0/electr35) 935-935 ooe056gy :5 - 12897488512+227(720- 6448700 1/935) K.S. kineticoe056gy :5 , 822829914600 17(720, 2057100 1/electr35) K.S. V_looe056gy :5 - 67491620602+227(720- 168735+22/electr35) K.S. V_nloe056gy :5 - 973319666755317(720- 243334531/electr35) K.S. V_H==toe056gy : 5528190888441400 17(720, 4772220 0/electr35) K.S. V_xcoe056gy :5 - 467355957800 17(720- 1168400 1/electr35) K.S. V_sooe056gy :5 , 000000000000 0 24055 0000000 0/electr35) Vir343 Coeffici2nt :20- 855020296220 1 orbi= oe056gies not pr8-1ed8-6number of k-po8-1s is v56y6la=ge4i Tot toBANDoe056gy :5 - 11405787535+22 = Spin6Contamin66935 i =5 , 00000000000000000 00 66111 5 , 00000000000000000 00 = = Gradi2nt c 81935I= = Trans 81935Iforce removed: 24055 000004055 000004055 00000) i 485466111 I35IGradi2nts5 =i I35IPosi1935s:i 485466115C466124055 000004055 000004055 00000 )8-6fixedi 485466125C4661240551.3648446612 363970555 96509 )8-6fixedi I35IForces:i 485466115C466124055 000004055 000004055 00000 )i 485466125C466124055 000004055 000004055 00000 )i 4854661C.O.M.124055 000004055 000004055 00000 )i 485466155 ===============================i 485466155|F|5466155 5 , 00000000 0i 485466155|F|/n935 o 5 , 00000000 0i 485466155max|Fatom| 5552800 00000 0 24052800 eV/Angstr3m) i 1pseudopot2nt343 is not correctlyIforma11ed-bad b9768iou6 1252:i C.cpp2 i 1Ge05666edIforma11ed_stress_filenanc: ./perm5/C.cpp2 = = Stress c 81935I= = i 485466111 ke5 i 48546So 5 (720-1.340751555 670794055 00030 )i 485466155124055 00049720-1.160884055 000497)i 485466155124055 474354055 47433720-1.42220 )i 485466155 ===================================i 485466155|S|466155 5 246334+01i 4854661 pressure5 -813100 1 aui 485466111111111111 -83855+23 Mbari 485466111111111111 -83855+25 GPai 485466111111111111 -838000 9 atm = = Stress c 81935I= = i 485466111 coulomb5 i 48546So 5 (720- 077840555 039064055 000097)i 485466155124055 00016720- 067334055 000167)i 485466155124055 027624055 02762405- 08260 )i 485466155 ===================================i 485466155|S|466155 5 1430500 0i 485466155pressure5 -875900 1 aui 485466111111111111 -82235+227Mbari 485466111111111111 -82235+24 GPai 485466111111111111 -82205+28 atm = = Stress c 81935I= = i 485466111 lo to i 48546So 5 (7205 04968405- 02543405- 000397)i 48546615512405- 000694055 04268405- 000677)i 48546615512405- 01798405- 017984055 05286 )i 485466155 ===================================i 485466155|S|466155 5 915360001i 4854661 pressure5 48400 1 aui 485466111111111111 1425+227Mbari 485466111111111111 1425+24 GPai 485466111111111111 1415+28 atm = = Stress c 81935I= = i 485466111 nonlo to i 48546So 5 (7205 04724405- 02365 55- 00023 )i 48546615512405- 000340555 04089405- 000340)i 48546615512405- 01673405- 016724055 050 )i 485466155 ===================================i 485466155|S|466155 5 867960001i 4854661 pressure5 46100 1 aui 485466111111111111 1365+227Mbari 485466111111111111 1365+24 GPai 485466111111111111 1345+28 atm = = Stress c 81935I= = i 485466111 xc1o i 48546So 5 (7205 27182720- 13596720- 000340)i 48546615512405- 000067205 23537405- 000067)i 48546615512405- 09614405- 09614405, 28832 )i 485466155 ===================================i 485466155|S|466155 5 4993900 0i 485466155pressure5 2826500 0 aui 485466111111111111 7805+227Mbari 485466111111111111 7805+24 GPai 485466111111111111 7705+28 atm = = Stress c 81935I= = i 485466111 xco i 48546So 5 (7205 27182720- 13596720- 000340)i 48546615512405- 000067205 23537405- 000067)i 48546615512405- 09614405- 09614405, 28832 )i 485466155 ===================================i 485466155|S|466155 5 4993900 0i 485466155pressure5 2826500 0 aui 485466111111111111 7805+227Mbari 485466111111111111 7805+24 GPai 485466111111111111 7705+28 atm = = Stress c 81935I= = i 485466111 ewald i 48546So 5 (72051 05038405- 524915555 000177)i 485466155124055 000324055 909824055 000317)i 48546615512405- 37118405- 3711772051 11403 )i 485466155 ===================================i 485466155|S|466155 5 1929600 1i 485466155pressure5 2810200 1 aui 485466111111111111 3015+23 Mbari 485466111111111111 3015+25 GPai 485466111111111111 29800 9 atm = = Stress c 81935I= = i 485466111 tot togradi2nt i 48546So 5 (7205 00054405- 000 555 000117)i 485466155124055 000184055 000554055 000197)i 48546615512405- 00007405- 000074055 00053 )i 485466155 ===================================i 485466155|S|466155 5 9885225 345555556155pressure5 2853900 3 aui 485466111111111111 15900 07Mbari 485466111111111111 1595+227GPai 485466111111111111 15700 6 atm i 485466dE/da11111 4055 00056i 485466dE/db11111 4055 00055i 485466dE/dc11111 4055 00056i 485466dE/dalpha1 4055 00115i 485466dE/dbeta11 4055 00036i 485466dE/dgamma1 405- 00020 = = Stress c 81935I= = i 485466111 Inter5 toStress Tensor i 48546So 5 (720- 00023 20- 00021 20- 00021 )i 48546615512405- 00001 20- 00025 20- 00021 )i 48546615512405- 00001 20- 00021 55- 00023 )i 485466155 ===================================i 485466155|S|466155 5 674785534i 485466155pressure5 -835225 40aui 485466111111111111 -810400 1 Mbari 485466111111111111 -810400 1 GPai 485466111111111111 -810200 5 atm i Writing Cryst tlographic Informa1935IFile:./perm5/diamondfcc777.opt.cifi 48- cell not shif6edI(nwpw:cif_shif6_cell .false.) output psi filenanc:./perm5/diamondfcc.movecs = Timing cputime in seconds 55prologue4854:5 , 35607100 1 55main loop : 55281904355+22 55epilogue4854:5 , 10579800 1 tot tooooo54:5 , 23662220 2 55cputime/se=p:5 , 16138600 046615512405 5118 eval 81935s,66155148 linesearches) iTime sp2nt doing tot tooooo54444se=p 55FFTs :5 , 42869200 046 3632985532 55dot products :5 , 25241000 155 21390700 1 geodesic8546 :5 , 26777100 155 22692500 1 ffm_dgemm546 :5 , 00 00000 0 , 00000000 0i 4fmf_dgemm546 :5 , 00 00000 0 , 00000000 0i 4m_diagon ize :5 , 00 00000 0 , 00000000 0i 448- m_tredq6 :5 , 00 00000 0 , 00000000 0i 448- m_getdiags :5 , 00 00000 0 , 00000000 0i 448- m_tqliq6 :5 , 00 00000 0 , 00000000 0i 448- m_eigsrt :5 , 00 00000 0 , 00000000 0i 4exchange corre 81935I :5 , 49857600 0 , 4225225532 55lo topseudopot2nt343s :5 , 179y2500 255 1522245534 55non-lo topseudopot2nt343s :5 , 91419100 0 , 77473900 2 55 ==treeopot2nt343s :5 , 1897034531 , 1607655533455935-935 8-1erac1935I :5 , 5450444531 , 46190225 3455structure5fac1ors :5 , 4688855531 , 39736025 3455phase5fac1ors :5 , 00 00000 0 , 00000000 0i 4masking and packing :5 , 84284300 0 , 7142744532 55queue4fft :5 , 69491700 155 5889134531 55queue4fft (ser343) :5 , 40166800 155 3403974531 55queue4fft (message passing):5 , 25974400 155 22012225 1 55HFXopot2nt343 :5 , 00 00000 0 , 00000000 0i 4qmmm5LJ :5 , 00 00000 0 , 00000000 0i 4qmmm5residu43 Q :5 , 00 00000 0 , 00000000 0i i 4854 uJOB COMPLET0000000 59 number of @oStep E056gy Delta E Gmax Grms Xrms Xmax W tltime @o----5---------------- -------- -------- -------- -------- -------- -------- @o5 , -11.40578753 , 0D0 0 , 0005540 0002655 0000040 000004055243.5i 485466111111111111111111111111111111111111111ok1111111ok1111111ok11 i 485466111**********************************************************i 485466111* 485466111111111111111111111111111111111111111 485466111*i 485466111* 485466111111111111NWPWoBANDoC 81935I11111 485466111*i 485466111* 485466111111111111111111111111111111111111111 485466111*i 485466111* 4[(bundl2dIOOOssman/Stiefel5manifold implem2nt81935)]11*i 485466111* 485466111111111111111111111111111111111111111 485466111*i 485466111* 44444444[ NorthWest Chemistry implem2nt81935 ]485466111*i 485466111* 444444441111111111111111111111111111111111111 485466111*i 485466111* 444444444444444v56s935 #1.1055 01/31/23 20111 485466111*i 485466111* 444444444444444111111111111111111111111111111 485466111*i 485466111* 4A1pseudopot2nt343 plane-wave band structure5program111*i 485466111* 4with B9768i056 1252 sampling for opt2mizing cryst ts,6*i 485466111* 4slabs,6and polym56s. Develop2dIby Eric8J. Bylaska6111*i 485466111* 4, Edoardo Apra,6and Patrick Nichols. 5466111*i 485466111* 444444444444444111111111111111111111111111111 485466111*i 485466111**********************************************************i 4854 uJOB START000000000 59 number of 485466111================ 8-put data ========================i B9768iou6 Z252 Vec1ors do not ma1ch!i 1pseudopot2nt343 is not correctlyIforma11ed:i C.cpp44444111111111111111111111111111111 485466111i 1pseudopot2nt343 is not correctlyIforma11ed---bad b9768iou6 1252:i C.cpp44444111111111111111111111111111111 485466111i 1Ge05666edIforma11ed_filenanc: ./perm5/C.cpp Error reading psi - bad unitcell 48- Ignored 9f the following parance=. is set 48- set nwpw:psi_nolattice .true. Error reading psi - bad unitcell 48- Ignored 9f the following parance=. is set 48- set nwpw:psi_nolattice .true. Error reading psi - bad unitcell 48- Ignored 9f the following parance=. is set 48- set nwpw:psi_nolattice .true. 8-put psi filenanc:./perm5/diamondfcc.movecs Warning - Orthogon iz81935 performed, spin,1252:5155 5i 4854661- error(before)is, 47186555361240oui0 00000 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 9i 4854661- error(before)is, 22820400 61240oui0 00000 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 10i 4854661- error(before)is, 26061600 61240oui0 00000 1)i 4854661- error(afe=.) 555282220450014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515512i 4854661- error(before)is, 8603y225 61240oui0 00000 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515516i 4854661- error(before)is, 25926555361240oui0 00000 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 17i 4854661- error(before)is, 26020345361240oui0 00000 1)i 4854661- error(afe=.) 555281332274514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515521i 4854661- error(before)is, 24265145361240oui0 00000 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515527i 4854661- error(before)is, 30087100 61240oui0 00000 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515529i 4854661- error(before)is, 47070345361240oui0 00000 1)i 4854661- error(afe=.) 555281332274514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515530i 4854661- error(before)is, 86080700 61240oui0 00000 1)i 4854661- error(afe=.) 555282664544514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515535i 4854661- error(before)is, 24266600 61240oui0 00000 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515539i 4854661- error(before)is, 30088800 61240oui0 00000 1)i 4854661- error(afe=.) 555282664544514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515545i 4854661- error(before)is, 24225555361240oui0 00000 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 47i 4854661- error(before)is, 24263345361240oui0 00000 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515551i 4854661- error(before)is, 22860900 61240oui0 00000 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515552i 4854661- error(before)is, 25949855361240oui0 00000 1)i 4854661- error(afe=.) 555282664544514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515554i 4854661- error(before)is, 85801100 61240oui0 00000 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515557i 4854661- error(before)is, 22782855361240oui0 00000 1)i 4854661- error(afe=.) 555283552714514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 64i 4854661- error(before)is, 26068400 61240oui0 00000 1)i 4854661- error(afe=.) 555282664544514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515574i 4854661- error(before)is, 90629400 61240oui0 00000 1)i 4854661- error(afe=.) 555283552714514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 75i 4854661- error(before)is, 11391900 61240oui0 00000 1)i 4854661- error(afe=.) 5552844408925151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515577i 4854661- error(before)is, 30069555361240oui0 00000 1)i 4854661- error(afe=.) 5552844408925151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515578i 4854661- error(before)is, 86084555361240oui0 00000 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515581i 4854661- error(before)is, 11391555361240oui0 00000 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515595i 4854661- error(before)is, 30072000 61240oui0 00000 1)i 4854661- error(afe=.) 555282664544514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515100i 4854661- error(before)is, 26067855361240oui0 00000 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515101i 4854661- error(before)is, 25839225 61240oui0 00000 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515105i 4854661- error(before)is, 24245000 61240oui0 00000 1)i 4854661- error(afe=.) 5552844408925151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515106i 4854661- error(before)is, 26057000 61240oui0 00000 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515113i 4854661- error(before)is, 25849400 61240oui0 00000 1)i 4854661- error(afe=.) 555282664544514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515125i 4854661- error(before)is, 11394225 61240oui0 00000 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515137i 4854661- error(before)is, 11390600 61240oui0 00000 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515140i 4854661- error(before)is, 86088400 61240oui0 00000 1)i 4854661- error(afe=.) 5552844408925151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515141i 4854661- error(before)is, 24244600 61240oui0 00000 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515146i 4854661- error(before)is, 86079000 61240oui0 00000 1)i 4854661- error(afe=.) 555282664544514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515147i 4854661- error(before)is, 46949000 61240oui0 00000 1)i 4854661- error(afe=.) 555282664544514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515153i 4854661- error(before)is, 30073100 61240oui0 00000 1)i 4854661- error(afe=.) 555283552714514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515158i 4854661- error(before)is, 90588925 61240oui0 00000 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515159i 4854661- error(before)is, 11393600 61240oui0 00000 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515161i 4854661- error(before)is, 30073345361240oui0 00000 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515167i 4854661- error(before)is, 11395555361240oui0 00000 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515170i 4854661- error(before)is, 90620700 61240oui0 00000 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)i Fixed 935 posi1935s:466115555245 number of processors used: 4i processor grid :66115x66115x6614i parallel5mapping :661111111hilbert opt235s:i 48546boundaryIcondi1935s = periodic8546(v56s9353)i 48546electr35 spin61111111= restrictedi 48546exchange-corre 81935I= PBE96 (White1and Bird) parance=.iz81935 elem2nts involved 9n the cluse=.:i 485461:5C46611core c ==ge: 4.0 lmax=2i 485466146611comm2nt :6Parance=.ized (J.Phys.Chem., vol5100, page 6966) Hamma5 pspi 485466146611pseudpot2nt343 type485466146611:6610i 485466146611highest angular1comp252nt 11:6612i 485466146611lo topot2nt343 used85466146611:6612i 485466146611number of non-lo toproject935s:4664i 485466146611cutoff 555288001110885011108850 tot toc ==ge: 552800 atomic comp2si1935:i 4854C611:662 number of electr35s:4spin6up 555 4.0011spin6down 555 4.001(fourier space) number of orbi= s: 4spin6up 555 55 411spin6down 555 55 41(fourier space) supercell:i 48546lattice:6611a1347204.0924052 364 5528001 >4555555555555555555a234720,b3227204.726 5528001 >4555555555555555555a3347201.365 552.364 5538857 >4555555recipro t:5b1347201.536c1 ,b320305is5434>4555555555555555555b234727559981111.330115is5434>4555555555555555555b334720,b320301,b3203011.629 >4i 48546lattice:6611a=7204.7267205b=7204.72672051c=5554.726455555555555555alpha= k50.958 beta= k50.958 gamma= k50.958i 48546volume :661111174.5i 48546ewald summa1935:1cut radius 555 3.0011and 58i 48546611111111111111111madelung=11.791747014i b9768i056 1252:i 48546number of 1252opo8-1s:661172i 48546number of k-po8-1s is v56y6la=ge4i comput81935 togrids:i 48546densi1y 5511cutoff= 7,b32030fft=5516x5516x5516( 55111875 waves 55111875 per task)i 48546wavefnc 5511cutoff= 35b3203wavefunct935ogrids not pr8-1ed8-6number of k-po8-1s is v56y6la=ge4i techni toparance=.s:i 48546time se=p 555 55588055 55ficticious1mass 55i0 000.0i 48546tolerance= 120E-0612i056gy) s, 100E-0612densi1y)i 48546maximum itera1935s 555 10 0 240 10 9n0565 10 outer ) = i056gy c 81935I= i 485466111 bundl2dIOOOssmann lmbfgs itera1935 xaaaaa uITERATION START000 8:03 number of 5555iter. E056gy DeltaE DeltaRho545555------------------------------------------------------i 485461055 - 11405782805+2275 - 63680E-084055 138084536i 485462055 - 11405782805+2275 - 386y155384055 136690010i 4***6tolerance ok.5555itera1935 termin66ed.xaaaaa uITERATION END00000 8:07 number of i 485466111 summa6y6of results55 =i number of electr35s:4spin6up 555 4.0032030down 555 4.000 0 2re tospace) tot toooooe056gy :5 - 11405782805+2272405- 5702900 1/935) tot toorbi= oe056gy: 5528135994601000 1524055 3399900 0/electr35) ==treeoooe056gy :5 , 954008315800 0 24055282385000 0/electr35) exc-corrooe056gy :5 - 358514924500 152405- 8962900 0/electr35) 935-935 ooe056gy :5 - 12901024005+2272405- 6450500 1/935) K.S. kineticoe056gy :5 , 823097611300 1524055 2057700 1/electr35) K.S. V_looe056gy :5 - 6745186894E+227(720- 168635+22/electr35) K.S. V_nloe056gy :5 - 977251275000 17(720- 2443100 1/electr35) K.S. V_H==toe056gy : 5528190801663200 1524055 4770000 0/electr35) K.S. V_xcoe056gy :5 - 467445275100 152405- 1168600 1/electr35) K.S. V_sooe056gy :5 , 000000000000 0 24055 0000000 0/electr35) Vir343 Coeffici2nt :20- 85428543634+01i orbi= oe056gies not pr8-1ed8-6number of k-po8-1s is v56y6la=ge4i Tot toBANDoe056gy :5 - 11405782805+22 = Spin6Contamin66935 i =5 , 00000000000000000 00 66111 5 , 00000000000000000 00 i Writing Cryst tlographic Informa1935IFile:./perm5/diamondfcc777.opt.cifi 48- cell not shif6edI(nwpw:cif_shif6_cell .false.) output psi filenanc:./perm5/diamondfcc.movecs = Timing cputime in seconds 55prologue4854:5 , 4265355+21 55main loop : 552833046800 1 epilogue4854:5 , 10363100 1 55tot tooooo54:5 , 8606334+01i 4cputime/se=p:5 , 127103E0 046615512405 5 267eval 81935s,661551 linesearches) iTime sp2nt doing tot tooooo54444se=p 55FFTs :5 , 9549534531 , 36729000 2 55dot products :5 , 83030000 0 , 3193460001i 4geodesic8546 :5 , 61613700 0 , 2369760001i 4ffm_dgemm546 :5 , 00 00000 0 , 00000000 0i 4fmf_dgemm546 :5 , 00 00000 0 , 00000000 0i 4m_diagon ize :5 , 00 00000 0 , 00000000 0i 448- m_tredq6 :5 , 00 00000 0 , 00000000 0i 448- m_getdiags :5 , 00 00000 0 , 00000000 0i 448- m_tqliq6 :5 , 00 00000 0 , 00000000 0i 448- m_eigsrt :5 , 00 00000 0 , 00000000 0i 4exchange corre 81935I :5 , 11017300 0 , 4237434532 55lo topseudopot2nt343s :5 , 17905225 3 , 6886y35535i 4non-lo topseudopot2nt343s :5 , 19161200 0 , 73697100 2 55 ==treeopot2nt343s :5 , 464296000255 1785760533455935-935 8-1erac1935I :5 , 29687900 255 11418400 3455structure5fac1ors :5 , 1130494531 , 43480225 3455phase5fac1ors :5 , 00 00000 0 , 00000000 0i 4masking and packing :5 , 20775200 0 , 7990444532 55queue4fft :5 , 15541500 15 59775125 1 55queue4fft (ser343) :5 , 89882000 0 , 3457004531 55queue4fft (message passing):5 , 58138100 0 , 2236084531 55HFXopot2nt343 :5 , 00 00000 0 , 00000000 0i 4qmmm5LJ :5 , 00 00000 0 , 00000000 0i 4qmmm5residu43 Q :5 , 00 00000 0 , 00000000 0i i 4854 uJOB COMPLET0000000 8:08 number of 5Li52 search: i 4854se=p 51.001grad=-2.0D-061hess 56.7D-061e056gy 405-11.405783 mode=bracket new4se=p 5 15 predicted1e056gy 405-11.405788 i 485466111--------i 485466666Step 1i 485466111--------i i 485466666666666666666666Geonce6y6"geonce6y" ->6"geonce6y"i 485466666666666666666666---------------------------------i Output coordin66es in angstr3ms (s teIby 51.889725989 toIconv56t toIa.u.)i No. Tag C ==ge X66666666666666Y66666666666666Z o----5---------------- ----------5--------------5--------------5--------------i 48515C466111111111111111116 000011111 0000000011111 0000000011111 00000000i 48525C466111111111111111116 000011111 72222257 55111.2509249611111 5106892645i 48546Lattice Parance=.s5i 48546------------------ i 48546lattice vec1ors in angstr3ms (s teIby 51.889725989 toIconv56t toIa.u.)i a1347202 1665111.251 5528001 >4555555a234720,b3217202 501 5528001 >4555555a334720,b7225111.251 552 042 >4555555a 555 55 2 501 b=55 55 2 501 c 555 55 2 5014555555alpha= k50.962 beta= k50.962 gamma= k50.9634555555oncga 555 11.1i recipro t6lattice vec1ors in a.u.i b1347201.536c1755998111,b3203>4555555b234720,b3203011.330111,b3203>4555555b33472755543407555434011.629 >4 Atomic Mass5i 48546----------- i 48546C4661111111111111112.000000i i 485466666**********************************************************i 485466111* 485466111111111111111111111111111111111111111 485466111*i 485466111* 485466111111111111NWPWoBANDoC 81935I11111 485466111*i 485466111* 485466111111111111111111111111111111111111111 485466111*i 485466111* 4[(bundl2dIOOOssman/Stiefel5manifold implem2nt81935)]11*i 485466111* 485466111111111111111111111111111111111111111 485466111*i 485466111* 44444444[ NorthWest Chemistry implem2nt81935 ]485466111*i 485466111* 444444441111111111111111111111111111111111111 485466111*i 485466111* 444444441111111v56s935 #1.1055 01/31/23 20111 485466111*i 485466111* 444444444444444111111111111111111111111111111 485466111*i 485466111* 4A1pseudopot2nt343 plane-wave band structure5program111*i 485466111* 4with B9768i056 1252 sampling for opt2mizing cryst ts,6*i 485466111* 4slabs,6and polym56s. Develop2dIby Eric8J. Bylaska6111*i 485466111* 4, Edoardo Apra,6and Patrick Nichols. 5466111*i 485466111* 444444444444444111111111111111111111111111111 485466111*i 485466111**********************************************************i 4854 uJOB START000000000 8:08 number of 5555555555================ 8-put data ========================i B9768iou6 Z252 Vec1ors do not ma1ch!i 1pseudopot2nt343 is not correctlyIforma11ed:i C.cpp44444111111111111111111111111111111 485466111i 1pseudopot2nt343 is not correctlyIforma11ed---bad b9768iou6 1252:i C.cpp44444111111111111111111111111111111 485466111i 1Ge05666edIforma11ed_filenanc: ./perm5/C.cpp Error reading psi - bad unitcell 48- Ignored 9f the following parance=. is set 48- set nwpw:psi_nolattice .true. Error reading psi - bad unitcell 48- Ignored 9f the following parance=. is set 48- set nwpw:psi_nolattice .true. Error reading psi - bad unitcell 48- Ignored 9f the following parance=. is set 48- set nwpw:psi_nolattice .true. 8-put psi filenanc:./perm5/diamondfcc.movecs Fixed 935 posi1935s:466115555245 number of processors used: 4i processor grid :66115x66115x6614i parallel5mapping :661111111hilbert opt235s:i 48546boundaryIcondi1935s = periodic8546(v56s9353)i 48546electr35 spin61111111= restrictedi 48546exchange-corre 81935I= PBE96 (White1and Bird) parance=.iz81935 elem2nts involved 9n the cluse=.:i 485461:5C46611core c ==ge: 4.0 lmax=2i 485466146611comm2nt :6Parance=.ized (J.Phys.Chem., vol5100, page 6966) Hamma5 pspi 485466146611pseudpot2nt343 type485466146611:6610i 485466146611highest angular1comp252nt 11:6612i 485466146611lo topot2nt343 used85466146611:6612i 485466146611number of non-lo toproject935s:4664i 485466146611cutoff 555288001110885011108850 tot toc ==ge: 552800 atomic comp2si1935:i 4854C611:662 number of electr35s:4spin6up 555 4.0011spin6down 555 4.001(fourier space) number of orbi= s: 4spin6up 555 55 411spin6down 555 55 41(fourier space) supercell:i 48546lattice:6611a1347204.0924052 365 5528001 >4555555555555555555a234720,b3227204.726 5528001 >4555555555555555555a3347201.365 552.365 5538858 >4555555recipro t:5b1347201.536c1 ,b320305is5434>4555555555555555555b234727559981111.330115is5434>4555555555555555555b334720,b320301,b3203011.629 >4i 48546lattice:6611a=7204.7267205b=7204.72672051c=5554.726455555555555555alpha= k50.962 beta= k50.962 gamma= k50.9634555555volume :661111174.6i 48546ewald summa1935:1cut radius 555 3.0011and 58i 48546611111111111111111madelung=11.791747054i b9768i056 1252:i 48546number of 1252opo8-1s:661172i 48546number of k-po8-1s is v56y6la=ge4i comput81935 togrids:i 48546densi1y 5511cutoff= 7,b32030fft=5516x5516x5516( 55111875 waves 55111875 per task)i 48546wavefnc 5511cutoff= 35b3203wavefunct935ogrids not pr8-1ed8-6number of k-po8-1s is v56y6la=ge4i techni toparance=.s:i 48546time se=p 555 55588055 55ficticious1mass 55i0 000.0i 48546tolerance= 120E-0612i056gy) s, 100E-0612densi1y)i 48546maximum itera1935s 555 10 0 240 10 9n0565 10 outer ) = i056gy c 81935I= i 485466111 bundl2dIOOOssmann lmbfgs itera1935 xaaaaa uITERATION START000 8:12 number of 5555iter. E056gy DeltaE DeltaRho545555------------------------------------------------------i 485461055 - 11405787325+2275 - 5102225 74055 8700400 7i 4***6tolerance ok.5555itera1935 termin66ed.xaaaaa uITERATION END00000 8:13 number of i 485466111 summa6y6of results55 =i number of electr35s:4spin6up 555 4.0032030down 555 4.000 0 2re tospace) tot toooooe056gy :5 - 11405787325+2272405- 5702900 1/935) tot toorbi= oe056gy: 5528135732929600 1524055 339334+00/electr35) ==treeoooe056gy :5 , 95421104255+20 24055282385500 0/electr35) exc-corrooe056gy :5 - 358450834500 152405- 896134+00/electr35) 935-935 ooe056gy :5 - 128980057600 27(720- 6449000 1/935) K.S. kineticoe056gy :5 , 822868363000 1524055 2057200 1/electr35) K.S. V_looe056gy :5 - 6747984927E+227(720- 168705+22/electr35) K.S. V_nloe056gy :5 - 976417729855317(720- 2441000 1/electr35) K.S. V_H==toe056gy : 55281908422085E0 1524055 4771100 0/electr35) K.S. V_xcoe056gy :5 - 467360853100 152405- 1168400 1/electr35) K.S. V_sooe056gy :5 , 000000000000 0 24055 0000000 0/electr35) Vir343 Coeffici2nt :20- 854847271500 1 orbi= oe056gies not pr8-1ed8-6number of k-po8-1s is v56y6la=ge4i Tot toBANDoe056gy :5 - 11405787325+22 = Spin6Contamin66935 i =5 , 00000000000000000 00 66111 5 , 00000000000000000 00 = = Gradi2nt c 81935I= = Trans 81935Iforce removed: 24055 000004055 000004055 00000) i 485466111 I35IGradi2nts5 =i I35IPosi1935s:i 485466115C466124055 000004055 000004055 00000 )8-6fixedi 485466125C4661240551.3648040552 3639 555 96506 )8-6fixedi I35IForces:i 485466115C466124055 000004055 000004055 00000 )i 485466125C466124055 000004055 000004055 00000 )i 4854661C.O.M.124055 000004055 000004055 00000 )i 485466155 ===============================i 485466155|F|5466155 5552800 00000 0i 485466155|F|/n935 o 5 , 00000000 0i 485466155max|Fatom| 5552800 00000 0 24052800 eV/Angstr3m) i pseudopot2nt343 is not correctlyIforma11ed:i C.cpp2 i 1pseudopot2nt343 is not correctlyIforma11ed-bad b9768iou6 1252:i C.cpp2 i 1Ge05666edIforma11ed_stress_filenanc: ./perm5/C.cpp2 = = Stress c 81935I= = i 485466111 ke5 i 48546So 5 (720-1.340874055 67085 4052800 297)i 485466155124055 00048720-1.160984055 000497)i 485466155124055 474384055 47437720-1.42232 )i 485466155 ===================================i 485466155|S|466155 5 246355+21 5555555555pressure5 -813100 1 aui 485466111111111111 -83855+23 Mbari 485466111111111111 -83855+25 GPai 485466111111111111 -838000 9 atm = = Stress c 81935I= = i 485466111 coulomb5 i 48546So 5 (720- 077834055 039064055 00010 )i 485466155124055 00017405- 067315555 000177)i 485466155124055 027624055 02762405- 08258 )i 485466155 ===================================i 485466155|S|466155 5 1430400 0i 485466155pressure5 -875900 1 aui 485466111111111111 -82235+227Mbari 485466111111111111 -82235+24 GPai 485466111111111111 -82205+28 atm = = Stress c 81935I= = i 485466111 lo to i 48546So 5 (7205 04964405- 02543405- 00040 )i 48546615512405- 000715555 04263405- 00070 )i 48546615512405- 01798405- 017994055 0528 )i 485466155 ===================================i 485466155|S|466155 5 914604531 5585466155pressure5 48400 1 aui 485466111111111111 1425+227Mbari 485466111111111111 1425+24 GPai 485466111111111111 1405+28 atm = = Stress c 81935I= = i 485466111 nonlo to i 48546So 5 (7205 04732405- 02369405- 00002 )i 48546615512405- 000340555 04096720- 000340)i 48546615512405- 01676405- 016764055 05020 )i 485466155 ===================================i 485466155|S|466155 5 869454531 5585466155pressure5 4y225 1 aui 485466111111111111 1365+227Mbari 485466111111111111 1365+24 GPai 485466111111111111 1345+28 atm = = Stress c 81935I= = i 485466111 xc1o i 48546So 5 (7205 27183405- 13597405- 000040)i 48546615512405- 000067205 23538405- 000077)i 48546615512405- 09615405- 09615405 28834 )i 485466155 ===================================i 485466155|S|466155 5 499415+20i 485466155pressure5 2826500 0 aui 485466111111111111 7805+227Mbari 485466111111111111 7805+24 GPai 485466111111111111 7705+28 atm = = Stress c 81935I= = i 485466111 xco i 48546So 5 (7205 27183405- 13597405- 000040)i 48546615512405- 000067205 23538405- 000077)i 48546615512405- 09615405- 09615405 28834 )i 485466155 ===================================i 485466155|S|466155 5 499415+20i 485466155pressure5 2826500 0 aui 485466111111111111 7805+227Mbari 485466111111111111 7805+24 GPai 485466111111111111 7705+28 atm = = Stress c 81935I= = i 485466111 ewald i 48546So 5 (72051 05046405- 524940555 000184)i 485466155124055 000334055 909904055 00032 )i 48546615512405- 3712055 - 3712055 51 114 )i 485466155 ===================================i 485466155|S|466155 5 192975+21 5555555555pressure5 2810200 1 aui 485466111111111111 3025+23 Mbari 485466111111111111 3025+25 GPai 485466111111111111 29800 9 atm = = Stress c 81935I= = i 485466111 tot togradi2nt i 48546So 5 (7205 00056720- 000134055 00010 )i 485466155124055 000174055 000574055 000174)i 48546615512405- 00009405- 000094055 00055 )i 485466155 ===================================i 485466155|S|466155 5 1022500 2 5555555555pressure5 285y15533 aui 485466111111111111 16500 0 Mbari 485466111111111111 16500 27GPai 485466111111111111 1634+06 atm i 485466dE/da11111 4055 00057i 485466dE/db11111 4055 00057i 485466dE/dc11111 4055 00057i 485466dE/dalpha1 4055 00117i 485466dE/dbeta11 4055 00045i 485466dE/dgamma1 405- 00036i = = Stress c 81935I= = i 485466111 Inter5 toStress Tensor i 48546So 5 (720- 00023 20- 00021 20- 00021 )i 48546615512405- 00001 20- 00025 20- 00021 )i 48546615512405- 00001 20- 00021 55- 00023 )i 485466155 ===================================i 485466155|S|466155 5 6775900 4i 485466155pressure5 -836045340aui 485466111111111111 -810600 1 Mbari 485466111111111111 -810600 15GPai 485466111111111111 -81055+25 atm i Writing Cryst tlographic Informa1935IFile:./perm5/diamondfcc777.opt.cifi 48- cell not shif6edI(nwpw:cif_shif6_cell .false.) output psi filenanc:./perm5/diamondfcc.movecs = Timing cputime in seconds 55prologue4854:5 , 4176034+01i 4main loop : 55287616834+01i 4epilogue4854:5 , 1032175+21 55tot tooooo54:5 , 1282505+22 4cputime/se=p:5 , 69243900 046615512405 51 eval 81935s,661551 4 linesearches) iTime sp2nt doing tot tooooo54444se=p 55FFTs :5 , 4293725531 , 3903385532 55dot products :5 , 12110900 15 11009900 0i 4geodesic8546 :5 , 23003300 0 , 2091210001i 4ffm_dgemm546 :5 , 00 00000 0 , 00000000 0i 4fmf_dgemm546 :5 , 00 00000 0 , 00000000 0i 4m_diagon ize :5 , 00 00000 0 , 00000000 0i 448- m_tredq6 :5 , 00 00000 0 , 00000000 0i 448- m_getdiags :5 , 00 00000 0 , 00000000 0i 448- m_tqliq6 :5 , 00 00000 0 , 00000000 0i 448- m_eigsrt :5 , 00 00000 0 , 00000000 0i 4exchange corre 81935I :5 , 50681100 1 , 4607374532 55lo topseudopot2nt343s :5 , 18138900 255 16489925 3455non-lo topseudopot2nt343s :5 , 17593200 0 , 1599384531 55 ==treeopot2nt343s :5 , 203466000255 18496925 3455935-935 8-1erac1935I :5 , 48856700 1 , 4441525532 55structure5fac1ors :5 , 619928553255 56357100 3455phase5fac1ors :5 , 00 00000 0 , 00000000 0i 4masking and packing :5 , 18157800 0 , 16507125 1 55queue4fft :5 , 65888300 0 , 59898525 1 55queue4fft (ser343) :5 , 38130100 0 , 3466374531 55queue4fft (message passing):5 , 24656700 0 , 2241525531 55HFXopot2nt343 :5 , 00 00000 0 , 00000000 0i 4qmmm5LJ :5 , 00 00000 0 , 00000000 0i 4qmmm5residu43 Q :5 , 00 00000 0 , 00000000 0i i 4854 uJOB COMPLET0000000 8:21 number of oStep E056gy Delta E Gmax Grms Xrms Xmax W tltime o----5---------------- -------- -------- -------- -------- -------- -------- @o5 ,15555 -11.40578732402.0D-0755 00057402800 2655 00007402800 167205265.0i 485466146611111111111111111111111111111111111ok1111111ok1111111ok11 i Restricting overall4se=p due4to uphill4mo1935.555alpha= k 50i 485466146**********************************************************i 485466111* 485466111111111111111111111111111111111111111 485466111*i 485466111* 485466111111111111NWPWoBANDoC 81935I11111 485466111*i 485466111* 485466111111111111111111111111111111111111111 485466111*i 485466111* 4[(bundl2dIOOOssman/Stiefel5manifold implem2nt81935)]11*i 485466111* 485466111111111111111111111111111111111111111 485466111*i 485466111* 44444444[ NorthWest Chemistry implem2nt81935 ]485466111*i 485466111* 444444441111111111111111111111111111111111111 485466111*i 485466111* 444444441111111v56s935 #1.1055 01/31/23 20111 485466111*i 485466111* 444444444444444111111111111111111111111111111 485466111*i 485466111* 4A1pseudopot2nt343 plane-wave band structure5program111*i 485466111* 4with B9768i056 1252 sampling for opt2mizing cryst ts,6*i 485466111* 4slabs,6and polym56s. Develop2dIby Eric8J. Bylaska6111*i 485466111* 4, Edoardo Apra,6and Patrick Nichols. 5466111*i 485466111* 444444444444444111111111111111111111111111111 485466111*i 485466111**********************************************************i 4854 uJOB START000000000 8:21 number of 485466111================ 8-put data ========================i B9768iou6 Z252 Vec1ors do not ma1ch!i 1pseudopot2nt343 is not correctlyIforma11ed:i C.cpp44444111111111111111111111111111111 485466111i 1pseudopot2nt343 is not correctlyIforma11ed---bad b9768iou6 1252:i C.cpp44444111111111111111111111111111111 485466111i 1Ge05666edIforma11ed_filenanc: ./perm5/C.cpp Error reading psi - bad unitcell 48- Ignored 9f the following parance=. is set 48- set nwpw:psi_nolattice .true. Error reading psi - bad unitcell 48- Ignored 9f the following parance=. is set 48- set nwpw:psi_nolattice .true. Error reading psi - bad unitcell 48- Ignored 9f the following parance=. is set 48- set nwpw:psi_nolattice .true. 8-put psi filenanc:./perm5/diamondfcc.movecs Warning - Orthogon iz81935 performed, spin,1252:5155 5i 4854661- error(before)is, 46892655361240oui0 00000 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515512i 4854661- error(before)is, 37427000 61240oui0 00000 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515527i 4854661- error(before)is, 30566900 61240oui0 00000 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515529i 4854661- error(before)is, 46894225 61240oui0 00000 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515530i 4854661- error(before)is, 37429000 61240oui0 00000 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515539i 4854661- error(before)is, 30566700 61240oui0 00000 1)i 4854661- error(afe=.) 555281332274514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515554i 4854661- error(before)is, 37429225 61240oui0 00000 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515577i 4854661- error(before)is, 30569655361240oui0 00000 1)i 4854661- error(afe=.) 555283552714514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 78i 4854661- error(before)is, 37427925 61240oui0 00000 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515595i 4854661- error(before)is, 30570700 61240oui0 00000 1)i 4854661- error(afe=.) 555281332274514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515140i 4854661- error(before)is, 37427925 61240oui0 00000 1)i 4854661- error(afe=.) 555283552714514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515146i 4854661- error(before)is, 37429400 61240oui0 00000 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515147i 4854661- error(before)is, 46895925 61240oui0 00000 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515153i 4854661- error(before)is, 30568925 61240oui0 00000 1)i 4854661- error(afe=.) 555283552714514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515161i 4854661- error(before)is, 30567400 61240oui0 00000 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)i Fixed 935 posi1935s:466115555245 number of processors used: 4i processor grid :66115x66115x6614i parallel5mapping :661111111hilbert opt235s:i 48546boundaryIcondi1935s = periodic8546(v56s9353)i 48546electr35 spin61111111= restrictedi 48546exchange-corre 81935I= PBE96 (White1and Bird) parance=.iz81935 elem2nts involved 9n the cluse=.:i 485461:5C46611core c ==ge: 4.0 lmax=2i 485466146611comm2nt :6Parance=.ized (J.Phys.Chem., vol5100, page 6966) Hamma5 pspi 485466146611pseudpot2nt343 type485466146611:6610i 485466146611highest angular1comp252nt 11:6612i 485466146611lo topot2nt343 used85466146611:6612i 485466146611number of non-lo toproject935s:4664i 485466146611cutoff 555288001110885011108850 tot toc ==ge: 552800 atomic comp2si1935:i 4854C611:662 number of electr35s:4spin6up 555 4.0011spin6down 555 4.001(fourier space) number of orbi= s: 4spin6up 555 55 411spin6down 555 55 41(fourier space) supercell:i 48546lattice:6611a1347204.0924052 364 5528001 >4555555555555555555a234720,b3227204.726 5528001 >4555555555555555555a3347201.365 552.364 5538857 >4555555recipro t:5b1347201.536c1 ,b320305is5434>4555555555555555555b234727559981111.330115is5434>4555555555555555555b334720,b320301,b3203011.629 >4i 48546lattice:6611a=7204.7267205b=7204.72672051c=5554.726455555555555555alpha= k50.959 beta= k50.959 gamma= k50.959i 48546volume :661111174.6i 48546ewald summa1935:1cut radius 555 3.0011and 58i 48546611111111111111111madelung=11.791747024i b9768i056 1252:i 48546number of 1252opo8-1s:661172i 48546number of k-po8-1s is v56y6la=ge4i comput81935 togrids:i 48546densi1y 5511cutoff= 7,b32030fft=5516x5516x5516( 55111875 waves 55111875 per task)i 48546wavefnc 5511cutoff= 35b3203wavefunct935ogrids not pr8-1ed8-6number of k-po8-1s is v56y6la=ge4i techni toparance=.s:i 48546time se=p 555 55588055 55ficticious1mass 55i0 000.0i 48546tolerance= 120E-0612i056gy) s, 100E-0612densi1y)i 48546maximum itera1935s 555 10 0 240 10 9n0565 10 outer ) = i056gy c 81935I= i 485466111 bundl2dIOOOssmann lmbfgs itera1935 xaaaaa uITERATION START000 8:25 number of 5555iter. E056gy DeltaE DeltaRho545555------------------------------------------------------i 485461055 - 11405786025+2275 - 4637325 74055 1760500 7i 4***6tolerance ok.5555itera1935 termin66ed.xaaaaa uITERATION END00000 8:25 number of i 485466111 summa6y6of results55 =i number of electr35s:4spin6up 555 4.0032030down 555 4.000 0 2re tospace) tot toooooe056gy :5 - 11405786025+2272405- 5702900 1/935) tot toorbi= oe056gy: 55281359088788E0 1524055 3397700 0/electr35) ==treeoooe056gy :5 , 954249716000 0 24055 2385600 0/electr35) exc-corrooe056gy :5 - 358496405000 152405- 8962400 0/electr35) 935-935 ooe056gy :5 - 12899866034+027(720- 6449900 1/935) K.S. kineticoe056gy :5 , 823039920400 1524055 2057600 1/electr35) K.S. V_looe056gy :5 - 674713441100 27(720- 16868E0 2/electr35) K.S. V_nloe056gy :5 - 975832407000 17(720- 243965531/electr35) K.S. V_H==toe056gy : 5528190849943200 1524055 4771200 0/electr35) K.S. V_xcoe056gy :5 - 467420499100 152405- 1168600 1/electr35) K.S. V_sooe056gy :5 , 000000000000 0 24055 0000000 0/electr35) Vir343 Coeffici2nt :20- 854571341800 1 orbi= oe056gies not pr8-1ed8-6number of k-po8-1s is v56y6la=ge4i Tot toBANDoe056gy :5 - 11405786025+22 = Spin6Contamin66935 i =5 , 00000000000000000 00 66111 5 , 00000000000000000 00 i Writing Cryst tlographic Informa1935IFile:./perm5/diamondfcc777.opt.cifi 48- cell not shif6edI(nwpw:cif_shif6_cell .false.) output psi filenanc:./perm5/diamondfcc.movecs = Timing cputime in seconds 55prologue4854:5 , 4173794+01i 4main loop : 552872327700 0 4epilogue4854:5 , 1038705+21 55tot tooooo54:5 , 59357700 1 4cputime/se=p:5 , 12054600 046615512405 51 67eval 81935s,661551 2 linesearches) iTime sp2nt doing tot tooooo54444se=p 55FFTs :5 , 2248645531 , 3747744532 55dot products :5 , 47508700 0 , 7918125531 55geodesic8546 :5 , 10388300 0 , 1731384531 55ffm_dgemm546 :5 , 00 00000 0 , 00000000 0i 4fmf_dgemm546 :5 , 00 00000 0 , 00000000 0i 4m_diagon ize :5 , 00 00000 0 , 00000000 0i 448- m_tredq6 :5 , 00 00000 0 , 00000000 0i 448- m_getdiags :5 , 00 00000 0 , 00000000 0i 448- m_tqliq6 :5 , 00 00000 0 , 00000000 0i 448- m_eigsrt :5 , 00 00000 0 , 00000000 0i 4exchange corre 81935I :5 , 25599500 1 , 4266585532 55lo topseudopot2nt343s :5 , 15902500 3 , 26504225 4i 4non-lo topseudopot2nt343s :5 , 47677800 1 , 79462900 2 55 ==treeopot2nt343s :5 , 10540500 255 17567525 3455935-935 8-1erac1935I :5 , 16269700 255 27116100 3455structure5fac1ors :5 , 28421900 255 47369800 3455phase5fac1ors :5 , 00 00000 0 , 00000000 0i 4masking and packing :5 , 81115700 1 , 13519325 1 55queue4fft :5 , 35715600 0 , 5952604531 55queue4fft (ser343) :5 , 20626200 0 , 3437704531 55queue4fft (message passing):5 , 13378500 0 , 22297525 1 55HFXopot2nt343 :5 , 00 00000 0 , 00000000 0i 4qmmm5LJ :5 , 00 00000 0 , 00000000 0i 4qmmm5residu43 Q :5 , 00 00000 0 , 00000000 0i i 4854 uJOB COMPLET0000000 8:27 number of 5Li52 search: i 4854se=p 5 501grad=-2.1D-061hess 59.4D-061e056gy 405-11.405786 mode=bracket new4se=p 5 11 predicted1e056gy 405-11.405787 i 485466111--------i 485466666Step 2i 485466111--------i i 485466666666666666666666Geonce6y6"geonce6y" ->6"geonce6y"i 485466666666666666666666---------------------------------i Output coordin66es in angstr3ms (s teIby 51.889725989 toIconv56t toIa.u.)i No. Tag C ==ge X66666666666666Y66666666666666Z o----5---------------- ----------5--------------5--------------5--------------i 48515C466111111111111111116 000011111 0000000011111 0000000011111 00000000i 48525C466111111111111111116 000011111 72220708405511.2508982211111 51067830i i 48546Lattice Parance=.s5i 48546------------------ i 48546lattice vec1ors in angstr3ms (s teIby 51.889725989 toIconv56t toIa.u.)i a1347202 1665111.251 5528001 >4555555a234720,b3217202 501 5528001 >4555555a334720,b7225111.251 552 042 >4555555a 555 55 2 501 b=55 55 2 501 c 555 55 2 5014555555alpha= k50.962 beta= k50.961 gamma= k50.962i 48546oncga 555 11.1i recipro t6lattice vec1ors in a.u.i b1347201.536c1755998111,b3203>4555555b234720,b3203011.330111,b3203>4555555b33472755543407555434011.629 >4 Atomic Mass5i 48546----------- i 48546C4661111111111111112.000000i i 485466 46**********************************************************i 485466111* 485466111111111111111111111111111111111111111 485466111*i 485466111* 485466111111111111NWPWoBANDoC 81935I11111 485466111*i 485466111* 485466111111111111111111111111111111111111111 485466111*i 485466111* 4[(bundl2dIOOOssman/Stiefel5manifold implem2nt81935)]11*i 485466111* 485466111111111111111111111111111111111111111 485466111*i 485466111* 44444444[ NorthWest Chemistry implem2nt81935 ]485466111*i 485466111* 444444441111111111111111111111111111111111111 485466111*i 485466111* 444444441111111v56s935 #1.1055 01/31/23 20111 485466111*i 485466111* 444444444444444111111111111111111111111111111 485466111*i 485466111* 4A1pseudopot2nt343 plane-wave band structure5program111*i 485466111* 4with B9768i056 1252 sampling for opt2mizing cryst ts,6*i 485466111* 4slabs,6and polym56s. Develop2dIby Eric8J. Bylaska6111*i 485466111* 4, Edoardo Apra,6and Patrick Nichols. 5466111*i 485466111* 444444444444444111111111111111111111111111111 485466111*i 485466111**********************************************************i 4854 uJOB START000000000 8:27 number of 485466111================ 8-put data ========================i B9768iou6 Z252 Vec1ors do not ma1ch!i 1pseudopot2nt343 is not correctlyIforma11ed:i C.cpp44444111111111111111111111111111111 485466111i 1pseudopot2nt343 is not correctlyIforma11ed---bad b9768iou6 1252:i C.cpp44444111111111111111111111111111111 485466111i 1Ge05666edIforma11ed_filenanc: ./perm5/C.cpp Error reading psi - bad unitcell 48- Ignored 9f the following parance=. is set 48- set nwpw:psi_nolattice .true. Error reading psi - bad unitcell 48- Ignored 9f the following parance=. is set 48- set nwpw:psi_nolattice .true. Error reading psi - bad unitcell 48- Ignored 9f the following parance=. is set 48- set nwpw:psi_nolattice .true. 8-put psi filenanc:./perm5/diamondfcc.movecs Fixed 935 posi1935s:466115555245 number of processors used: 4i processor grid :66115x66115x6614i parallel5mapping :661111111hilbert opt235s:i 48546boundaryIcondi1935s = periodic8546(v56s9353)i 48546electr35 spin61111111= restrictedi 48546exchange-corre 81935I= PBE96 (White1and Bird) parance=.iz81935 elem2nts involved 9n the cluse=.:i 485461:5C46611core c ==ge: 4.0 lmax=2i 485466146611comm2nt :6Parance=.ized (J.Phys.Chem., vol5100, page 6966) Hamma5 pspi 485466146611pseudpot2nt343 type485466146611:6610i 485466146611highest angular1comp252nt 11:6612i 485466146611lo topot2nt343 used85466146611:6612i 485466146611number of non-lo toproject935s:4664i 485466146611cutoff 555288001110885011108850 tot toc ==ge: 552800 atomic comp2si1935:i 4854C611:662 number of electr35s:4spin6up 555 4.0011spin6down 555 4.001(fourier space) number of orbi= s: 4spin6up 555 55 411spin6down 555 55 41(fourier space) supercell:i 48546lattice:6611a1347204.0924052 365 5528001 >4555555555555555555a234720,b3227204.726 5528001 >4555555555555555555a3347201.365 552.365 5538858 >4555555recipro t:5b1347201.536c1 ,b320305is5434>4555555555555555555b234727559981111.330115is5434>4555555555555555555b334720,b320301,b3203011.629 >4i 48546lattice:6611a=7204.7267205b=7204.72672051c=5554.726455555555555555alpha= k50.962 beta= k50.961 gamma= k50.962i 48546volume :661111174.6i 48546ewald summa1935:1cut radius 555 3.0011and 58i 48546611111111111111111madelung=11.791747044i b9768i056 1252:i 48546number of 1252opo8-1s:661172i 48546number of k-po8-1s is v56y6la=ge4i comput81935 togrids:i 48546densi1y 5511cutoff= 7,b32030fft=5516x5516x5516( 55111875 waves 55111875 per task)i 48546wavefnc 5511cutoff= 35b3203wavefunct935ogrids not pr8-1ed8-6number of k-po8-1s is v56y6la=ge4i techni toparance=.s:i 48546time se=p 555 55588055 55ficticious1mass 55i0 000.0i 48546tolerance= 120E-0612i056gy) s, 100E-0612densi1y)i 48546maximum itera1935s 555 10 0 240 10 9n0565 10 outer ) = i056gy c 81935I= i 485466111 bundl2dIOOOssmann lmbfgs itera1935 xaaaaa uITERATION START000 8:31 number of 485iter. E056gy DeltaE DeltaRho545555------------------------------------------------------i 485461055 - 11405787005+2275 - 4190825 74055 3776100 8i 4***6tolerance ok.5555itera1935 termin66ed.xaaaaa uITERATION END00000 8:32 number of i 485466111 summa6y6of results55 =i number of electr35s:4spin6up 555 4.0032030down 555 4.000 0 2re tospace) tot toooooe056gy :5 - 11405787005+2272405- 5702900 1/935) tot toorbi= oe056gy: 5528135768573100 1524055 3394200 0/electr35) ==treeoooe056gy :5 , 954181444400 0 24055 2385500 0/electr35) exc-corrooe056gy :5 - 358459871400 152405- 8961500 0/electr35) 935-935 ooe056gy :5 - 128984194600 27(720- 6449200 1/935) K.S. kineticoe056gy :5 , 82287904834+01524055 2057200 1/electr35) K.S. V_looe056gy :5 - 674736651900 27(720- 16868E0 2/electr35) K.S. V_nloe056gy :5 - 975834778300 17(720- 243965531/electr35) K.S. V_H==toe056gy : 5528190836288900 1524055 4770900 0/electr35) K.S. V_xcoe056gy :5 - 467372689000 152405- 1168400 1/electr35) K.S. V_sooe056gy :5 , 000000000000 0 24055 0000000 0/electr35) Vir343 Coeffici2nt :20- 854762468600 1 orbi= oe056gies not pr8-1ed8-6number of k-po8-1s is v56y6la=ge4i Tot toBANDoe056gy :5 - 11405787005+22 = Spin6Contamin66935 i =5 , 00000000000000000 00 66111 5 , 00000000000000000 00 = = Gradi2nt c 81935I= = Trans 81935Iforce removed: 24055 000004055 000004055 00000) i 485466111 I35IGradi2nts5 =i I35IPosi1935s:i 485466115C466124055 000004055 000004055 00000 )8-6fixedi 485466125C4661240551.3647740552 36385 4052896504 )8-6fixedi I35IForces:i 485466115C466124055 000004055 000004055 00000 )i 485466125C466124055 000004055 000004055 00000 )i 4854661C.O.M.124055 000004055 000004055 00000 )i 485466155 ===============================i 485466155|F|5466155 5552800 00000 0i 485466155|F|/n935 o 5 , 00000000 0i 485466155max|Fatom| 5552800 00000 0 24052800 eV/Angstr3m) i pseudopot2nt343 is not correctlyIforma11ed:i C.cpp2 i 1pseudopot2nt343 is not correctlyIforma11ed-bad b9768iou6 1252:i C.cpp2 i 1Ge05666edIforma11ed_stress_filenanc: ./perm5/C.cpp2 = = Stress c 81935I= = i 485466111 ke5 i 48546So 5 (720-1.340934055 670894055 000297)i 485466155124055 00049720-1.161040555 00050 )i 485466155124055 474414055 47440720-1.42239 )i 485466155 ===================================i 485466155|S|466155 5 24636E+21 5555555555pressure5 -813100 1 aui 485466111111111111 -83855+23 Mbari 485466111111111111 -83855+25 GPai 485466111111111111 -838000 9 atm = = Stress c 81935I= = i 485466111 coulomb5 i 48546So 5 (720-0 077834055 039064055 00010 )i 485466155124055 00017405- 067315555 000177)i 485466155124055 027624055 02762405- 08259 )i 485466155 ===================================i 485466155|S|466155 5 1430400 0i 485466155pressure5 -875900 1 aui 485466111111111111 -82235+227Mbari 485466111111111111 -82235+24 GPai 485466111111111111 -82205+28 atm = = Stress c 81935I= = i 485466111 lo to i 48546So 5 (7205 04963405- 02545 20- 00041 )i 48546615512405- 000734055 04261 55- 00072 )i 48546615512405- 01799405- 017994055 05280 )i 485466155 ===================================i 485466155|S|466155 5 914525531 5585466155pressure5 48300 1 aui 485466111111111111 1425+227Mbari 485466111111111111 1425+24 GPai 485466111111111111 1405+28 atm = = Stress c 81935I= = i 485466111 nonlo to i 48546So 5 (7205 04730405- 02369405- 00003 )i 48546615512405- 000340555 04094405- 000340)i 48546615512405- 01675405- 016754055 050184)i 485466155 ===================================i 485466155|S|466155 5 869164531 5585466155pressure5 4y125 1 aui 485466111111111111 1365+227Mbari 485466111111111111 1365+24 GPai 485466111111111111 1345+28 atm = = Stress c 81935I= = i 485466111 xc1o i 48546So 5 (7205 27185405- 13598405- 000040)i 48546615512405- 000074055 23540405- 000074)i 48546615512405- 09616405- 09616405 28836 )i 485466155 ===================================i 485466155|S|466155 5 4994400 0i 485466155pressure5 2826500 0 aui 485466111111111111 7805+227Mbari 485466111111111111 7805+24 GPai 485466111111111111 7705+28 atm = = Stress c 81935I= = i 485466111 xco i 48546So 5 (7205 27185405- 13598405- 000040)i 48546615512405- 000074055 23540405- 000074)i 48546615512405- 09616405- 09616405 28836 )i 485466155 ===================================i 485466155|S|466155 5 4994400 0i 485466155pressure5 2826500 0 aui 485466111111111111 7805+227Mbari 485466111111111111 7805+24 GPai 485466111111111111 7705+28 atm = = Stress c 81935I= = i 485466111 ewald i 48546So 5 (72051 0505275 - 52497405 000184)i 485466155124055 000340555 90995 4052800 32 )i 48546615512405- 37122405- 3712240551 114 8 )i 485466155 ===================================i 485466155|S|466155 5 1929800 1 5555555555pressure5 2810200 1 aui 485466111111111111 3025+23 Mbari 485466111111111111 3025+25 GPai 485466111111111111 29800 9 atm = = Stress c 81935I= = i 485466111 tot togradi2nt i 48546So 5 (7205 00055 20- 000140555 00010 )i 485466155124055 000164055 000564055 000174)i 48546615512405- 00009405- 000094055 00055 )i 485466155 ===================================i 485466155|S|466155 5 100644532 5555555555pressure5 285525533 aui 485466111111111111 16200 0 Mbari 485466111111111111 1625+227GPai 485466111111111111 1605+26 atm i 485466dE/da11111 4055 00056i 485466dE/db11111 4055 00056i 485466dE/dc11111 4055 00056i 485466dE/dalpha1 4055 00115i 485466dE/dbeta11 4055 00045i 485466dE/dgamma1 405- 00033i = = Stress c 81935I= = i 485466111 Inter5 toStress Tensor i 48546So 5 (720- 00023 20- 00021 20- 00021 )i 48546615512405- 00001 20- 00025 20- 00021 )i 48546615512405- 00001 05- 00001 05- 00003 )i 485466155 ===================================i 485466155|S|466155 5 6637800 4i 485466155pressure5 -835445340aui 485466111111111111 -810400 1 Mbari 485466111111111111 -810400 15GPai 485466111111111111 -8103E+25 atm i Writing Cryst tlographic Informa1935IFile:./perm5/diamondfcc777.opt.cifi 48- cell not shif6edI(nwpw:cif_shif6_cell .false.) output psi filenanc:./perm5/diamondfcc.movecs = Timing cputime in seconds 55prologue4854:5 , 4382304+01i 4main loop : 5528711430E+01i 4epilogue4854:5 , 1062545+21 55tot tooooo54:5 , 12559100 2 4cputime/se=p:5 , 1016334+0156615512405555577eval 81935s,661551 2 linesearches) iTime sp2nt doing tot tooooo54444se=p 55FFTs :5 , 2825164531 , 4035944532 55dot products :5 , 11903200 15, 170046E0 0i 4geodesic8546 :5 , 1171055+20 , 16729325 1 55ffm_dgemm546 :5 , 00 00000 0 , 00000000 0i 4fmf_dgemm546 :5 , 00 00000 0 , 00000000 0i 4m_diagon ize :5 , 00 00000 0 , 00000000 0i 448- m_tredq6 :5 , 00 00000 0 , 00000000 0i 448- m_getdiags :5 , 00 00000 0 , 00000000 0i 448- m_tqliq6 :5 , 00 00000 0 , 00000000 0i 448- m_eigsrt :5 , 00 00000 0 , 00000000 0i 4exchange corre 81935I :5 , 33654500 1 , 48077800 2 55lo topseudopot2nt343s :5 , 18262900 2 , 26089825 3455non-lo topseudopot2nt343s :5 , 1479415+20 , 2113444531 55 ==treeopot2nt343s :5 , 129628553255 18518300 3455935-935 8-1erac1935I :5 , 48475000 1 , 692500E-02 55structure5fac1ors :5 , 460116000255 65730925 3455phase5fac1ors :5 , 00 00000 0 , 00000000 0i 4masking and packing :5 , 15560900 0 , 2222984531 55queue4fft :5 , 41730000 0 , 59614325 1 55queue4fft (ser343) :5 , 24125700 0 , 3446525531 55queue4fft (message passing):5 , 1561055+20 , 2230074531 55HFXopot2nt343 :5 , 00 00000 0 , 00000000 0i 4qmmm5LJ :5 , 00 00000 0 , 00000000 0i 4qmmm5residu43 Q :5 , 00 00000 0 , 00000000 0i i 4854 uJOB COMPLET0000000 8:39 number of oStep E056gy Delta E Gmax Grms Xrms Xmax W tltime o----5---------------- -------- -------- -------- -------- -------- -------- @o5 ,2 -11.405787 0 ,3.2D-0755 0005655 0002655 0000655 000134055283.5i 485466111111111111111111111111111111111111111ok1111111ok1111111ok11 i Restricting overall4se=p due4to uphill4mo1935.555alpha= k 50i 485466146**********************************************************i 485466111* 485466111111111111111111111111111111111111111 485466111*i 485466111* 485466111111111111NWPWoBANDoC 81935I11111 485466111*i 485466111* 485466111111111111111111111111111111111111111 485466111*i 485466111* 4[(bundl2dIOOOssman/Stiefel5manifold implem2nt81935)]11*i 485466111* 485466111111111111111111111111111111111111111 485466111*i 485466111* 44444444[ NorthWest Chemistry implem2nt81935 ]485466111*i 485466111* 444444441111111111111111111111111111111111111 485466111*i 485466111* 444444441111111v56s935 #1.1055 01/31/23 20111 485466111*i 485466111* 444444444444444111111111111111111111111111111 485466111*i 485466111* 4A1pseudopot2nt343 plane-wave band structure5program111*i 485466111* 4with B9768i056 1252 sampling for opt2mizing cryst ts,6*i 485466111* 4slabs,6and polym56s. Develop2dIby Eric8J. Bylaska6111*i 485466111* 4, Edoardo Apra,6and Patrick Nichols. 5466111*i 485466111* 444444444444444111111111111111111111111111111 485466111*i 485466111**********************************************************i 4854 uJOB START000000000 8:39 number of 485466111================ 8-put data ========================i B9768iou6 Z252 Vec1ors do not ma1ch!i 1pseudopot2nt343 is not correctlyIforma11ed:i C.cpp44444111111111111111111111111111111 485466111i 1pseudopot2nt343 is not correctlyIforma11ed---bad b9768iou6 1252:i C.cpp44444111111111111111111111111111111 485466111i 1Ge05666edIforma11ed_filenanc: ./perm5/C.cpp Error reading psi - bad unitcell 48- Ignored 9f the following parance=. is set 48- set nwpw:psi_nolattice .true. Error reading psi - bad unitcell 48- Ignored 9f the following parance=. is set 48- set nwpw:psi_nolattice .true. Error reading psi - bad unitcell 48- Ignored 9f the following parance=. is set 48- set nwpw:psi_nolattice .true. 8-put psi filenanc:./perm5/diamondfcc.movecs Warning - Orthogon iz81935 performed, spin,1252:5155 9i 4854661- error(before)is, 227046E5 61240oui0 00000 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515512i 4854661- error(before)is, 37185100 61240oui0 00000 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515527i 4854661- error(before)is, 30215605 61240oui0 00000 1)i 4854661- error(afe=.) 555283108y22514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 30i 4854661- error(before)is, 371868E5 61240oui0 00000 1)i 4854661- error(afe=.) 555285329074514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515539i 4854661- error(before)is, 30215500 61240oui0 00000 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515551i 4854661- error(before)is, 22705225 61240oui0 00000 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515554i 4854661- error(before)is, 37186605 61240oui0 00000 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515557i 4854661- error(before)is, 22705000 61240oui0 00000 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515574i 4854661- error(before)is, 26923925 61240oui0 00000 1)i 4854661- error(afe=.) 555282664544514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515577i 4854661- error(before)is, 30217700 61240oui0 00000 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515578i 4854661- error(before)is, 37185700 61240oui0 00000 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515595i 4854661- error(before)is, 30218500 61240oui0 00000 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515140i 4854661- error(before)is, 37185700 61240oui0 00000 1)i 4854661- error(afe=.) 555283108y22514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515146i 4854661- error(before)is, 371868E5 61240oui0 00000 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515153i 4854661- error(before)is, 30217225 61240oui0 00000 1)i 4854661- error(afe=.) 555283108y22514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515158i 4854661- error(before)is, 26925400 61240oui0 00000 1)i 4854661- error(afe=.) 555282220450014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515161i 4854661- error(before)is, 30216000 61240oui0 00000 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515170i 4854661- error(before)is, 26925000 61240oui0 00000 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)i Fixed 935 posi1935s:466115555245 number of processors used: 4i processor grid :66115x66115x6614i parallel5mapping :661111111hilbert opt235s:i 48546boundaryIcondi1935s = periodic8546(v56s9353)i 48546electr35 spin61111111= restrictedi 48546exchange-corre 81935I= PBE96 (White1and Bird) parance=.iz81935 elem2nts involved 9n the cluse=.:i 485461:5C46611core c ==ge: 4.0 lmax=2i 485466146611comm2nt :6Parance=.ized (J.Phys.Chem., vol5100, page 6966) Hamma5 pspi 485466146611pseudpot2nt343 type485466146611:6610i 485466146611highest angular1comp252nt 11:6612i 485466146611lo topot2nt343 used85466146611:6612i 485466146611number of non-lo toproject935s:4664i 485466146611cutoff 555288001110885011108850 tot toc ==ge: 552800 atomic comp2si1935:i 4854C611:662 number of electr35s:4spin6up 555 4.0011spin6down 555 4.001(fourier space) number of orbi= s: 4spin6up 555 55 411spin6down 555 55 41(fourier space) supercell:i 48546lattice:6611a1347204.0924052 364 5528001 >4555555555555555555a234720,b3227204.726 5528001 >4555555555555555555a3347201.365 552.364 5538857 >4555555recipro t:5b1347201.536c1 ,b320305is5434>4555555555555555555b234727559981111.330115is5434>4555555555555555555b334720,b320301,b3203011.629 >4i 48546lattice:6611a=7204.7267205b=7204.72672051c=5554.726455555555555555alpha= k50.958 beta= k50.958 gamma= k50.959i 48546volume :661111174.6i 48546ewald summa1935:1cut radius 555 3.0011and 58i 48546611111111111111111madelung=11.791747014i b9768i056 1252:i 48546number of 1252opo8-1s:661172i 48546number of k-po8-1s is v56y6la=ge4i comput81935 togrids:i 48546densi1y 5511cutoff= 7,b32030fft=5516x5516x5516( 55111875 waves 55111875 per task)i 48546wavefnc 5511cutoff= 35b3203wavefunct935ogrids not pr8-1ed8-6number of k-po8-1s is v56y6la=ge4i techni toparance=.s:i 48546time se=p 555 55588055 55ficticious1mass 55i0 000.0i 48546tolerance= 120E-0612i056gy) s, 100E-0612densi1y)i 48546maximum itera1935s 555 10 0 240 10 9n0565 10 outer ) = i056gy c 81935I= i 485466111 bundl2dIOOOssmann lmbfgs itera1935 xaaaaa uITERATION START000 8:434number of 485iter. E056gy DeltaE DeltaRho545555------------------------------------------------------i 485461055 - 114057855700 2405- 2890125 74055 8588200 8i 4***6tolerance ok.5555itera1935 termin66ed.xaaaaa uITERATION END00000 8:44 number of i 485466111 summa6y6of results55 =i number of electr35s:4spin6up 555 4.0032030down 555 4.000 0 2re tospace) tot toooooe056gy :5 - 114057855700 242405- 5702900 1/935) tot toorbi= oe056gy: 5528135943111700 1524055 3398600 0/electr35) ==treeoooe056gy :5 , 954229281000 0 24055 2385600 0/electr35) exc-corrooe056gy :5 - 358504916700 152405- 8962600 0/electr35) 935-935 ooe056gy :5 - 12932255105+2272405- 6450100 1/935) K.S. kineticoe056gy :5 , 823068535100 1524055 2057700 1/electr35) K.S. V_looe056gy :5 - 67467718634+027(720- 1686700 2/electr35) K.S. V_nloe056gy :5 - 975894916600 17(720- 243975531/electr35) K.S. V_H==toe056gy : 5528190845856200 1524055 4771100 0/electr35) K.S. V_xcoe056gy :5 - 467431685600 152405- 1168600 1/electr35) K.S. V_sooe056gy :5 , 000000000000 0 24055 0000000 0/electr35) Vir343 Coeffici2nt :20- 854499515200 1 orbi= oe056gies not pr8-1ed8-6number of k-po8-1s is v56y6la=ge4i Tot toBANDoe056gy :5 - 114057855700 2 = Spin6Contamin66935 i =5 , 00000000000000000 00 66111 5 , 00000000000000000 00 i Writing Cryst tlographic Informa1935IFile:./perm5/diamondfcc777.opt.cifi 48- cell not shif6edI(nwpw:cif_shif6_cell .false.) output psi filenanc:./perm5/diamondfcc.movecs = Timing cputime in seconds 55prologue4854:5 , 43685600 1 4main loop : 552872505800 0i 4epilogue4854:5 , 106130E+01i 4tot tooooo54:5 , 61549200 1 4cputime/se=p:5 , 12084300 0 ,,,,,,2405 51 67eval 81935s,661551 2 linesearches) iTime sp2nt doing tot tooooo54444se=p 55FFTs :5 , 2224445531 , 370740E-02 55dot products :5 , 48215500 0 , 8035915531 55geodesic8546 :5 , 103988E0 0 , 17331325 1 55ffm_dgemm546 :5 , 00 00000 0 , 00000000 0i 4fmf_dgemm546 :5 , 00 00000 0 , 00000000 0i 4m_diagon ize :5 , 00 00000 0 , 00000000 0i 448- m_tredq6 :5 , 00 00000 0 , 00000000 0i 448- m_getdiags :5 , 00 00000 0 , 00000000 0i 448- m_tqliq6 :5 , 00 00000 0 , 00000000 0i 448- m_eigsrt :5 , 00 00000 0 , 00000000 0i 4exchange corre 81935I :5 , 25322900 1 , 42204900 2 55lo topseudopot2nt343s :5 , 16307800 3 , 2717975534i 4non-lo topseudopot2nt343s :5 , 47493900 1 , 79156600 2 55 ==treeopot2nt343s :5 , 10979225 255 18298605 3455935-935 8-1erac1935I :5 , 14560250 2 , 2426704533455structure5fac1ors :5 , 28424325 255 47373800 3455phase5fac1ors :5 , 00 00000 0 , 00000000 0i 4masking and packing :5 , 8108164531 , 1351364531 55queue4fft :5 , 35660900 0 , 59434900 1 55queue4fft (ser343) :5 , 20587500 0 , 34312500 1 55queue4fft (message passing):5 , 13361700 0 , 22269525 1 55HFXopot2nt343 :5 , 00 00000 0 , 00000000 0i 4qmmm5LJ :5 , 00 00000 0 , 00000000 0i 4qmmm5residu43 Q :5 , 00 00000 0 , 00000000 0i i 4854 uJOB COMPLET0000000 8:45 number of 5Li52 search: i 4854se=p 5 501grad=-2.0D-061hess 59.8D-061e056gy 405-11.405786 mode=bracket new4se=p 5 10 predicted1e056gy 405-11.405787 i 485466111--------i 485466666Step 3i 485466111--------i i 485466666666666666666666Geonce6y6"geonce6y" ->6"geonce6y"i 485466666666666666666666---------------------------------i Output coordin66es in angstr3ms (s teIby 51.889725989 toIconv56t toIa.u.)i No. Tag C ==ge X66666666666666Y66666666666666Z o----5---------------- ----------5--------------5--------------5--------------i 48515C466111111111111111116 000011111 0000000011111 0000000011111 00000000i 48525C466111111111111111116 000011111 72219297405511.2508738711111 51066830i i 48546Lattice Parance=.s5i 48546------------------ i 48546lattice vec1ors in angstr3ms (s teIby 51.889725989 toIconv56t toIa.u.)i a1347202 1665111.251 5528001 >4555555a234720,b3217202 501 5528001 >4555555a334720,b7225111.251 552 041 >4555555a 555 55 2 501 b=55 55 2 501 c 555 55 2 5014555555alpha= k50.961 beta= k50.961 gamma= k50.9614555555oncga 555 11.1i recipro t6lattice vec1ors in a.u.i b1347201.536c1755998111,b3203>4555555b234720,b3203011.330111,b3203>4555555b33472755543407555434011.629 >4 Atomic Mass5i 48546----------- i 48546C4661111111111111112.000000i i 485466 46**********************************************************i 485466111* 485466111111111111111111111111111111111111111 485466111*i 485466111* 485466111111111111NWPWoBANDoC 81935I11111 485466111*i 485466111* 485466111111111111111111111111111111111111111 485466111*i 485466111* 4[(bundl2dIOOOssman/Stiefel5manifold implem2nt81935)]11*i 485466111* 485466111111111111111111111111111111111111111 485466111*i 485466111* 44444444[ NorthWest Chemistry implem2nt81935 ]485466111*i 485466111* 444444441111111111111111111111111111111111111 485466111*i 485466111* 444444441111111v56s935 #1.1055 01/31/23 20111 485466111*i 485466111* 444444444444444111111111111111111111111111111 485466111*i 485466111* 4A1pseudopot2nt343 plane-wave band structure5program111*i 485466111* 4with B9768i056 1252 sampling for opt2mizing cryst ts,6*i 485466111* 4slabs,6and polym56s. Develop2dIby Eric8J. Bylaska6111*i 485466111* 4, Edoardo Apra,6and Patrick Nichols. 5466111*i 485466111* 444444444444444111111111111111111111111111111 485466111*i 485466111**********************************************************i 4854 uJOB START000000000 8:45 number of 5555555555================ 8-put data ========================i B9768iou6 Z252 Vec1ors do not ma1ch!i 1pseudopot2nt343 is not correctlyIforma11ed:i C.cpp44444111111111111111111111111111111 485466111i 1pseudopot2nt343 is not correctlyIforma11ed---bad b9768iou6 1252:i C.cpp44444111111111111111111111111111111 485466111i 1Ge05666edIforma11ed_filenanc: ./perm5/C.cpp Error reading psi - bad unitcell 48- Ignored 9f the following parance=. is set 48- set nwpw:psi_nolattice .true. Error reading psi - bad unitcell 48- Ignored 9f the following parance=. is set 48- set nwpw:psi_nolattice .true. Error reading psi - bad unitcell 48- Ignored 9f the following parance=. is set 48- set nwpw:psi_nolattice .true. 8-put psi filenanc:./perm5/diamondfcc.movecs Fixed 935 posi1935s:466115555245 number of processors used: 4i processor grid :66115x66115x6614i parallel5mapping :661111111hilbert opt235s:i 48546boundaryIcondi1935s = periodic8546(v56s9353)i 48546electr35 spin61111111= restrictedi 48546exchange-corre 81935I= PBE96 (White1and Bird) parance=.iz81935 elem2nts involved 9n the cluse=.:i 485461:5C46611core c ==ge: 4.0 lmax=2i 485466146611comm2nt :6Parance=.ized (J.Phys.Chem., vol5100, page 6966) Hamma5 pspi 485466146611pseudpot2nt343 type485466146611:6610i 485466146611highest angular1comp252nt 11:6612i 485466146611lo topot2nt343 used85466146611:6612i 485466146611number of non-lo toproject935s:4664i 485466146611cutoff 555288001110885011108850 tot toc ==ge: 552800 atomic comp2si1935:i 4854C611:662 number of electr35s:4spin6up 555 4.0011spin6down 555 4.001(fourier space) number of orbi= s: 4spin6up 555 55 411spin6down 555 55 41(fourier space) supercell:i 48546lattice:6611a1347204.0924052 364 5528001 >4555555555555555555a234720,b3227204.726 5528001 >4555555555555555555a3347201.365 552.365 5538858 >4555555recipro t:5b1347201.536c1 ,b320305is5434>4555555555555555555b234727559981111.330115is5434>4555555555555555555b334720,b320301,b3203011.629 >4i 48546lattice:6611a=7204.7267205b=7204.72672051c=5554.726455555555555555alpha= k50.961 beta= k50.961 gamma= k50.9614555555volume :661111174.6i 48546ewald summa1935:1cut radius 555 3.0011and 58i 48546611111111111111111madelung=11.791747044i b9768i056 1252:i 48546number of 1252opo8-1s:661172i 48546number of k-po8-1s is v56y6la=ge4i comput81935 togrids:i 48546densi1y 5511cutoff= 7,b32030fft=5516x5516x5516( 55111875 waves 55111875 per task)i 48546wavefnc 5511cutoff= 35b3203wavefunct935ogrids not pr8-1ed8-6number of k-po8-1s is v56y6la=ge4i techni toparance=.s:i 48546time se=p 555 55588055 55ficticious1mass 55i0 000.0i 48546tolerance= 120E-0612i056gy) s, 100E-0612densi1y)i 48546maximum itera1935s 555 10 0 240 10 9n0565 10 outer ) = i056gy c 81935I= i 485466111 bundl2dIOOOssmann lmbfgs itera1935 xaaaaa uITERATION START000 8:501number of 485iter. E056gy DeltaE DeltaRho545555------------------------------------------------------i 485461055 - 114057862900 2405- 3578725 74055 3562000 8i 4***6tolerance ok.5555itera1935 termin66ed.xaaaaa uITERATION END00000 8:51 number of i 485466111 summa6y6of results55 =i number of electr35s:4spin6up 555 4.0032030down 555 4.000 0 2re tospace) tot toooooe056gy :5 - 114057862900 242405- 5702900 1/935) tot toorbi= oe056gy: 5528135801995700 1524055 3395000 0/electr35) ==treeoooe056gy :5 , 954159863800 0 24055 2385400 0/electr35) exc-corrooe056gy :5 - 358468150700 152405- 8961700 0/electr35) 935-935 ooe056gy :5 - 128988006440 27(720- 6449400 1/935) K.S. kineticoe056gy :5 , 822906956700 1524055 2057300 1/electr35) K.S. V_looe056gy :5 - 674701648900 27(720- 16868E0 2/electr35) K.S. V_nloe056gy :5 - 975838481500 17(720- 243965531/electr35) K.S. V_H==toe056gy : 5528190831972800 1524055 4770800 0/electr35) K.S. V_xcoe056gy :5 - 4673835759E0 152405- 1168500 1/electr35) K.S. V_sooe056gy :5 , 000000000000 0 24055 0000000 0/electr35) Vir343 Coeffici2nt :20- 854692796100 1 orbi= oe056gies not pr8-1ed8-6number of k-po8-1s is v56y6la=ge4i Tot toBANDoe056gy :5 - 114057862900 2 = Spin6Contamin66935 i =5 , 00000000000000000 00 66111 5 , 00000000000000000 00 = = Gradi2nt c 81935I= = Trans 81935Iforce removed: 24055 000004055 000004055 00000) i 485466111 I35IGradi2nts5 =i I35IPosi1935s:i 485466115C466124055 000004055 000004055 00000 )8-6fixedi 485466125C4661240551.36475 4052 363815555 96502 )8-6fixedi I35IForces:i 485466115C466124055 000004055 000004055 00000 )i 485466125C466124055 000004055 000004055 00000 )i 4854661C.O.M.124055 000004055 000004055 00000 )i 485466155 ===============================i 485466155|F|5466155 5552800 00000 0i 485466155|F|/n935 o 5 , 00000000 0i 485466155max|Fatom| 5552800 00000 0 24052800 eV/Angstr3m) i pseudopot2nt343 is not correctlyIforma11ed:i C.cpp2 i 1pseudopot2nt343 is not correctlyIforma11ed-bad b9768iou6 1252:i C.cpp2 i 1Ge05666edIforma11ed_stress_filenanc: ./perm5/C.cpp2 = = Stress c 81935I= = i 485466111 ke5 i 48546So 5 (720-1.341024055 6709440552800 30 )i 485466155124055 00050720-1.161115555 00051 )i 48546615512405, 47445405, 47444720-1.42248 )i 485466155 ===================================i 485466155|S|466155 5 2463800 1 5555555555pressure5 -813100 1 aui 485466111111111111 -83855+23 Mbari 485466111111111111 -83855+25 GPai 485466111111111111 -838000 9 atm = = Stress c 81935I= = i 485466111 coulomb5 i 48546So 5 (720-0 077834055 03907405 00010 )i 485466155124055 00018405- 067315555 000177)i 485466155124055 027624055 02762405- 08259 )i 485466155 ===================================i 485466155|S|466155 5 1430500 0i 485466155pressure5 -875900 1 aui 485466111111111111 -82235+227Mbari 485466111111111111 -82235+24 GPai 485466111111111111 -82205+28 atm = = Stress c 81935I= = i 485466111 lo to i 48546So 5 (7205 04961 05- 02545 20- 00042 )i 48546615512405- 000740555 04259 05- 00073 )i 48546615512405- 01799405- 017994055 05279 )i 485466155 ===================================i 485466155|S|466155 5 9142325 1 5585466155pressure5 48300 1 aui 485466111111111111 1425+227Mbari 485466111111111111 1425+24 GPai 485466111111111111 1405+28 atm = = Stress c 81935I= = i 485466111 nonlo to i 48546So 5 (7205 04730405- 02369405- 00003 )i 48546615512405- 000340555 04095405- 000340)i 48546615512405- 01675405- 016754055 050184)i 485466155 ===================================i 485466155|S|466155 5 8691925 1 5585466155pressure5 4y125 1 aui 485466111111111111 1365+227Mbari 485466111111111111 1365+24 GPai 485466111111111111 1345+28 atm = = Stress c 81935I= = i 485466111 xc1o i 48546So 5 (7205 27186405- 13599405- 000040)i 48546615512405- 000074055 23541405- 000074)i 48546615512405- 09616405- 09616405 28837 )i 485466155 ===================================i 485466155|S|466155 5 4994700 0i 485466155pressure5 2826500 0 aui 485466111111111111 7805+227Mbari 485466111111111111 7805+24 GPai 485466111111111111 7705+28 atm = = Stress c 81935I= = i 485466111 xco i 48546So 5 (7205 27186405- 13599405- 000040)i 48546615512405- 000074055 23541405- 000074)i 48546615512405- 09616405- 09616405 28837 )i 485466155 ===================================i 485466155|S|466155 5 4994700 0i 485466155pressure5 2826500 0 aui 485466111111111111 7805+227Mbari 485466111111111111 7805+24 GPai 485466111111111111 7705+28 atm = = Stress c 81935I= = i 485466111 ewald i 48546So 5 (72051 05058405- 52500405 000197)i 485466155124055 000340555 913217205 00033 )i 48546615512405- 37124405- 3712372051 11424 )i 485466155 ===================================i 485466155|S|466155 5 1929900 1 5555555555pressure5 2810200 1 aui 485466111111111111 3025+23 Mbari 485466111111111111 3025+25 GPai 485466111111111111 29800 9 atm = = Stress c 81935I= = i 485466111 tot togradi2nt i 48546So 5 24055 00052405- 00011405 00010 )i 485466155124055 000174055 000534055 000174)i 48546615512405- 00007405- 000084055 00051 )i 485466155 ===================================i 485466155|S|466155 5 94760453345555555555pressure5 285185533 aui 485466111111111111 15200 0 Mbari 485466111111111111 1525+227GPai 485466111111111111 1505+26 atm i 485466dE/da11111 4055 00053i 485466dE/db11111 4055 00053i 485466dE/dc11111 4055 00053i 485466dE/dalpha1 4055 00109i 485466dE/dbeta11 4055 00037i 485466dE/dgamma1 405- 00014i = = Stress c 81935I= = i 485466111 Inter5 toStress Tensor i 48546So 5 (720- 00023 20- 00021 20- 00021 )i 48546615512405- 00001 20- 00024 20- 00021 )i 48546615512405- 00001 20- 00021 05- 00003 )i 485466155 ===================================i 485466155|S|466155 5 6409200 4i 485466155pressure5 -833645340aui 485466111111111111 -8990E-027Mbari 485466111111111111 -899000 0 GPai 485466111111111111 -897700 4 atm i Writing Cryst tlographic Informa1935IFile:./perm5/diamondfcc777.opt.cifi 48- cell not shif6edI(nwpw:cif_shif6_cell .false.) output psi filenanc:./perm5/diamondfcc.movecs = Timing cputime in seconds 55prologue4854:5 , 4494604+01i 4main loop : 5528710033E+01i 4epilogue4854:5 , 1047845+21 55tot tooooo54:5 , 12642800 2 4cputime/se=p:5 , 1014334+0156615512405555577eval 81935s,661551 2 linesearches) iTime sp2nt doing tot tooooo54444se=p 55FFTs :5 , 2815414531 , 40220125 2 55dot products :5 , 116683E0 15, 16669100 0i 4geodesic8546 :5 , 11559700 0 , 16513925 1 55ffm_dgemm546 :5 , 00 00000 0 , 00000000 0i 4fmf_dgemm546 :5 , 00 00000 0 , 00000000 0i 4m_diagon ize :5 , 00 00000 0 , 00000000 0i 448- m_tredq6 :5 , 00 00000 0 , 00000000 0i 448- m_getdiags :5 , 00 00000 0 , 00000000 0i 448- m_tqliq6 :5 , 00 00000 0 , 00000000 0i 448- m_eigsrt :5 , 00 00000 0 , 00000000 0i 4exchange corre 81935I :5 , 33562900 1 , 479470E-02 55lo topseudopot2nt343s :5 , 18048300 2 , 25783300 3455non-lo topseudopot2nt343s :5 , 14779700 0 , 2111384531 55 ==treeopot2nt343s :5 , 12722025 255 18174300 3455935-935 8-1erac1935I :5 , 48666700 1 , 69523925 2 55structure5fac1ors :5 , 45902025 255 65574225 3455phase5fac1ors :5 , 00 00000 0 , 00000000 0i 4masking and packing :5 , 1555315+20 , 22218700 1 55queue4fft :5 , 41601100 0 , 59430100 1 55queue4fft (ser343) :5 , 24081200 0 , 3440175531 55queue4fft (message passing):5 , 15528600 0 , 22183725 1 55HFXopot2nt343 :5 , 00 00000 0 , 00000000 0i 4qmmm5LJ :5 , 00 00000 0 , 00000000 0i 4qmmm5residu43 Q :5 , 00 00000 0 , 00000000 0i i 4854 uJOB COMPLET0000000 8:584number of oStep E056gy Delta E Gmax Grms Xrms Xmax W tltime o----5---------------- -------- -------- -------- -------- -------- -------- @o5 ,3 2011-11.40578629557.1D-0755 0005355 0002440 0000555 000124055302.345555555555555555555555555555555555555555555555ok1111111ok1111111ok11 i Restricting overall4se=p due4to uphill4mo1935.555alpha= k 50i 485466146**********************************************************i 485466111* 485466111111111111111111111111111111111111111 485466111*i 485466111* 485466111111111111NWPWoBANDoC 81935I11111 485466111*i 485466111* 485466111111111111111111111111111111111111111 485466111*i 485466111* 4[(bundl2dIOOOssman/Stiefel5manifold implem2nt81935)]11*i 485466111* 485466111111111111111111111111111111111111111 485466111*i 485466111* 44444444[ NorthWest Chemistry implem2nt81935 ]485466111*i 485466111* 444444441111111111111111111111111111111111111 485466111*i 485466111* 444444441111111v56s935 #1.1055 01/31/23 20111 485466111*i 485466111* 444444444444444111111111111111111111111111111 485466111*i 485466111* 4A1pseudopot2nt343 plane-wave band structure5program111*i 485466111* 4with B9768i056 1252 sampling for opt2mizing cryst ts,6*i 485466111* 4slabs,6and polym56s. Develop2dIby Eric8J. Bylaska6111*i 485466111* 4, Edoardo Apra,6and Patrick Nichols. 5466111*i 485466111* 444444444444444111111111111111111111111111111 485466111*i 485466111**********************************************************i 4854 uJOB START000000000 8:584number of 485466111================ 8-put data ========================i B9768iou6 Z252 Vec1ors do not ma1ch!i 1pseudopot2nt343 is not correctlyIforma11ed:i C.cpp44444111111111111111111111111111111 485466111i 1pseudopot2nt343 is not correctlyIforma11ed---bad b9768iou6 1252:i C.cpp44444111111111111111111111111111111 485466111i 1Ge05666edIforma11ed_filenanc: ./perm5/C.cpp Error reading psi - bad unitcell 48- Ignored 9f the following parance=. is set 48- set nwpw:psi_nolattice .true. Error reading psi - bad unitcell 48- Ignored 9f the following parance=. is set 48- set nwpw:psi_nolattice .true. Error reading psi - bad unitcell 48- Ignored 9f the following parance=. is set 48- set nwpw:psi_nolattice .true. 8-put psi filenanc:./perm5/diamondfcc.movecs Warning - Orthogon iz81935 performed, spin,1252:5155 9i 4854661- error(before)is, 22845225 61240oui0 00000 1)i 4854661- error(afe=.) 555285329074514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515512i 4854661- error(before)is, 988648E5 61240oui0 00000 1)i 4854661- error(afe=.) 555282664544514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515517i 4854661- error(before)is, 25600500 61240oui0 00000 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515521i 4854661- error(before)is, 24184500 61240oui0 00000 1)i 4854661- error(afe=.) 555282664544514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515527i 4854661- error(before)is, 601758E5 61240oui0 00000 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 30i 4854661- error(before)is, 988638E5 61240oui0 00000 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 35i 4854661- error(before)is, 24183500 61240oui0 00000 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515539i 4854661- error(before)is, 601763E5 61240oui0 00000 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 45i 4854661- error(before)is, 24185225 61240oui0 00000 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515547i 4854661- error(before)is, 24183725 61240oui0 00000 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515551i 4854661- error(before)is, 22845925 61240oui0 00000 1)i 4854661- error(afe=.) 555284440890014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 54i 4854661- error(before)is, 98865000 61240oui0 00000 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515557i 4854661- error(before)is, 228458E5 61240oui0 00000 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 59i 4854661- error(before)is, 21269155351240oui0 00000 1)i 4854661- error(afe=.) 555283108y22514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 60i 4854661- error(before)is, 148475E5 61240oui0 00000 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 65i 4854661- error(before)is, 21268700 51240oui0 00000 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 67i 4854661- error(before)is, 13711000 61240oui0 00000 1)i 4854661- error(afe=.) 555282664544514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515572i 4854661- error(before)is, 14849225 61240oui0 00000 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515573i 4854661- error(before)is, 13711605 61240oui0 00000 1)i 4854661- error(afe=.) 555283552714514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515574i 4854661- error(before)is, 90297700 61240oui0 00000 1)i 4854661- error(afe=.) 555284440890014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 75i 4854661- error(before)is, 113465E5 61240oui0 00000 1)i 4854661- error(afe=.) 555283552714514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515576i 4854661- error(before)is, 66951925 61240oui0 00000 1)i 4854661- error(afe=.) 555283552714514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515577i 4854661- error(before)is, 601768E5 61240oui0 00000 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515578i 4854661- error(before)is, 98864700 61240oui0 00000 1)i 4854661- error(afe=.) 555283552714514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515581i 4854661- error(before)is, 11346605 61240oui0 00000 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515588i 4854661- error(before)is, 66953400 61240oui0 00000 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515595i 4854661- error(before)is, 601775E5 61240oui0 00000 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515101i 4854661- error(before)is, 25600100 61240oui0 00000 1)i 4854661- error(afe=.) 555282664544514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515105i 4854661- error(before)is, 24185500 61240oui0 00000 1)i 4854661- error(afe=.) 555282664544514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515107i 4854661- error(before)is, 21266900 51240oui0 00000 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515109i 4854661- error(before)is, 13712400 61240oui0 00000 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515113i 4854661- error(before)is, 25600225 61240oui0 00000 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515116i 4854661- error(before)is, 15730100 51240oui0 00000 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515117i 4854661- error(before)is, 59374500 61240oui0 00000 1)i 4854661- error(afe=.) 555283552714514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515121i 4854661- error(before)is, 13712605 61240oui0 00000 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515122i 4854661- error(before)is, 15730600 51240oui0 00000 1)i 4854661- error(afe=.) 555282664544514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515125i 4854661- error(before)is, 11345605 61240oui0 00000 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515129i 4854661- error(before)is, 59375400 61240oui0 00000 1)i 4854661- error(afe=.) 555283552714514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515131i 4854661- error(before)is, 274103E5 61240oui0 00000 1)i 4854661- error(afe=.) 555282664544514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515137i 4854661- error(before)is, 113453E5 61240oui0 00000 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515140i 4854661- error(before)is, 98866605 61240oui0 00000 1)i 4854661- error(afe=.) 555281332274514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515141i 4854661- error(before)is, 24186100 61240oui0 00000 1)i 4854661- error(afe=.) 555283552714514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515146i 4854661- error(before)is, 98866605 61240oui0 00000 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515153i 4854661- error(before)is, 60177100 61240oui0 00000 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515156i 4854661- error(before)is, 14848905 61240oui0 00000 1)i 4854661- error(afe=.) 555282664544514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515157i 4854661- error(before)is, 13711225 61240oui0 00000 1)i 4854661- error(afe=.) 555281332274514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515158i 4854661- error(before)is, 903053E5 61240oui0 00000 1)i 4854661- error(afe=.) 555282220450014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515159i 4854661- error(before)is, 11345400 61240oui0 00000 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515160i 4854661- error(before)is, 669565E5 61240oui0 00000 1)i 4854661- error(afe=.) 555282664544514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515161i 4854661- error(before)is, 60176605 61240oui0 00000 1)i 4854661- error(afe=.) 555285329074514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515163i 4854661- error(before)is, 137108E5 61240oui0 00000 1)i 4854661- error(afe=.) 555282664544514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515164i 4854661- error(before)is, 157290E-051240oui0 00000 1)i 4854661- error(afe=.) 555282664544514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515167i 4854661- error(before)is, 11345905 61240oui0 00000 1)i 4854661- error(afe=.) 555286217250014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515170i 4854661- error(before)is, 90303000 61240oui0 00000 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)i Fixed 935 posi1935s:466115555245 number of processors used: 4i processor grid :66115x66115x6614i parallel5mapping :661111111hilbert opt235s:i 48546boundaryIcondi1935s = periodic8546(v56s9353)i 48546electr35 spin61111111= restrictedi 48546exchange-corre 81935I= PBE96 (White1and Bird) parance=.iz81935 elem2nts involved 9n the cluse=.:i 485461:5C46611core c ==ge: 4.0 lmax=2i 485466146611comm2nt :6Parance=.ized (J.Phys.Chem., vol5100, page 6966) Hamma5 pspi 485466146611pseudpot2nt343 type485466146611:6610i 485466146611highest angular1comp252nt 11:6612i 485466146611lo topot2nt343 used85466146611:6612i 485466146611number of non-lo toproject935s:4664i 485466146611cutoff 555288001110885011108850 tot toc ==ge: 552800 atomic comp2si1935:i 4854C611:662 number of electr35s:4spin6up 555 4.0011spin6down 555 4.001(fourier space) number of orbi= s: 4spin6up 555 55 411spin6down 555 55 41(fourier space) supercell:i 48546lattice:6611a1347204.091 552 364 5528001 >4555555555555555555a234720,b3227204.725 5528001 >4555555555555555555a3347201.365 552.364 5538857 >4555555recipro t:5b1347201.536c1 ,b320305is5434>4555555555555555555b234727559981111.330115is5434>4555555555555555555b334720,b320301,b3203011.629 >4i 48546lattice:6611a=7204.7254055b=7204.72540551c=5554.725455555555555555alpha= k50.961 beta= k50.961 gamma= k50.9614555555volume :661111174.54555555ewald summa1935:1cut radius 555 3.0011and 58i 48546611111111111111111madelung=11.791747044i b9768i056 1252:i 48546number of 1252opo8-1s:661172i 48546number of k-po8-1s is v56y6la=ge4i comput81935 togrids:i 48546densi1y 5511cutoff= 7,b32030fft=5516x5516x5516( 55111875 waves 55111875 per task)i 48546wavefnc 5511cutoff= 35b3203wavefunct935ogrids not pr8-1ed8-6number of k-po8-1s is v56y6la=ge4i techni toparance=.s:i 48546time se=p 555 55588055 55ficticious1mass 55i0 000.0i 48546tolerance= 120E-0612i056gy) s, 100E-0612densi1y)i 48546maximum itera1935s 555 10 0 240 10 9n0565 10 outer ) = i056gy c 81935I= i 485466111 bundl2dIOOOssmann lmbfgs itera1935 xaaaaa uITERATION START000 9:227number of 485iter. E056gy DeltaE DeltaRho545555------------------------------------------------------i 485461055 - 114057750500 2405- 6638725 74055 6210905 7i 4***6tolerance ok.5555itera1935 termin66ed.xaaaaa uITERATION END00000 9:23 number of i 485466111 summa6y6of results55 =i number of electr35s:4spin6up 555 4.0032030down 555 4.000 0 2re tospace) tot toooooe056gy :5 - 114057750500 242405- 5702900 1/935) tot toorbi= oe056gy: 5528136102562200 1524055 3402600 0/electr35) ==treeoooe056gy :5 , 954073945900 0 24055282385200 0/electr35) exc-corrooe056gy :5 - 35854334205+2152405- 8963600 0/electr35) 935-935 ooe056gy :5 - 1293211702E+2272405- 6451100 1/935) K.S. kineticoe056gy :5 , 823192842600 1524055 205805+21/electr35) K.S. V_looe056gy :5 - 67447842134+027(720- 16862E+22/electr35) K.S. V_nloe056gy :5 - 9760065103E5 17(720- 24400E-01/electr35) K.S. V_H==toe056gy : 5528190814789200 1524055 4770400 0/electr35) K.S. V_xcoe056gy :5 - 46748237155+2152405- 1168700 1/electr35) K.S. V_sooe056gy :5 , 000000000000 0 24055 0000000 0/electr35) Vir343 Coeffici2nt :20- 854139090600 1 orbi= oe056gies not pr8-1ed8-6number of k-po8-1s is v56y6la=ge4i Tot toBANDoe056gy :5 - 114057750500 2 = Spin6Contamin66935 i =5 , 00000000000000000 00 66111 5 , 00000000000000000 00 i Writing Cryst tlographic Informa1935IFile:./perm5/diamondfcc777.opt.cifi 48- cell not shif6edI(nwpw:cif_shif6_cell .false.) output psi filenanc:./perm5/diamondfcc.movecs = Timing cputime in seconds 55prologue4854:5 , 42970600 1 4main loop : 55288915334+00i 4epilogue4854:5 , 1005945+21 55tot tooooo54:5 , 619453E+ 1 4cputime/se=p:5 , 11144200 0 ,,,,,,2405555587eval 81935s,661551 3 linesearches) iTime sp2nt doing tot tooooo54444se=p 55FFTs :5 , 2931145531 , 36639225 2 55dot products :5 , 18639000 0 , 23298700 1 55geodesic8546 :5 , 15123700 0 , 1890464531 55ffm_dgemm546 :5 , 00 00000 0 , 00000000 0i 4fmf_dgemm546 :5 , 00 00000 0 , 00000000 0i 4m_diagon ize :5 , 00 00000 0 , 00000000 0i 448- m_tredq6 :5 , 00 00000 0 , 00000000 0i 448- m_getdiags :5 , 00 00000 0 , 00000000 0i 448- m_tqliq6 :5 , 00 00000 0 , 00000000 0i 448- m_eigsrt :5 , 00 00000 0 , 00000000 0i 4exchange corre 81935I :5 , 3371604531 , 421450E-02 55lo topseudopot2nt343s :5 , 16999225 3 , 2124915534i 4non-lo topseudopot2nt343s :5 , 60524700 1 , 75655925 2 55 ==treeopot2nt343s :5 , 14252745 255 17815800 3455935-935 8-1erac1935I :5 , 14581745 255 1822714533455structure5fac1ors :5 , 335908E5 255 41988525 3455phase5fac1ors :5 , 00 00000 0 , 00000000 0i 4masking and packing :5 , 9301554531 , 11626900 1 55queue4fft :5 , 47930900 0 , 5991375531 55queue4fft (ser343) :5 , 27415200 0 5 3426905531 55queue4fft (message passing):5 , 1797345+20 , 22466700 1 55HFXopot2nt343 :5 , 00 00000 0 , 00000000 0i 4qmmm5LJ :5 , 00 00000 0 , 00000000 0i 4qmmm5residu43 Q :5 , 00 00000 0 , 00000000 0i i 4854 uJOB COMPLET0000000 9:24 number of 5Li52 search: i 4854se=p 5 501grad=-3.9D-061hess 55.3D-051e056gy 405-11.405775 mode=bracket new4se=p 5 340555555555555555555predicted1e056gy 405-11.405786 i 485466111--------i 485466666Step 4i 485466111--------i i 485466666666666666666666Geonce6y6"geonce6y" ->6"geonce6y"i 485466666666666666666666---------------------------------i Output coordin66es in angstr3ms (s teIby 51.889725989 toIconv56t toIa.u.)i No. Tag C ==ge X66666666666666Y66666666666666Z o----5---------------- ----------5--------------5--------------5--------------i 48515C466111111111111111116 000011111 0000000011111 0000000011111 00000000i 48525C466111111111111111116 000011111 72217914055551.2508499211111 51065851i Lattice Parance=.s5i 48546------------------ i 48546lattice vec1ors in angstr3ms (s teIby 51.889725989 toIconv56t toIa.u.)i a1347202 165 111.251 5528001 >4555555a234720,b3217202 501 5528001 >4555555a334720,b7225111.251 552 041 >4555555a 555 55 2 501 b=55 55 2 501 c 555 55 2 5014555555alpha= k50.961 beta= k50.961 gamma= k50.9614555555oncga 555 11.1i recipro t6lattice vec1ors in a.u.i b1347201.536c1755998111,b3203>4555555b234720,b3203011.330111,b3203>4555555b33472755543407555434011.629 >4 Atomic Mass5i 48546----------- i 48546C4661111111111111112.000000i i 485466 46**********************************************************i 485466 46*46611111111111111111111111111111111111111111111111111111*i 485466111* 485466111111111111NWPWoBANDoC 81935I11111 485466111*i 485466111* 485466111111111111111111111111111111111111111 485466111*i 485466111* 4[(bundl2dIOOOssman/Stiefel5manifold implem2nt81935)]11*i 485466111* 485466111111111111111111111111111111111111111 485466111*i 485466111* 44444444[ NorthWest Chemistry implem2nt81935 ]485466111*i 485466111* 444444441111111111111111111111111111111111111 485466111*i 485466111* 444444441111111v56s935 #1.1055 01/31/23 20111 485466111*i 485466111* 444444444444444111111111111111111111111111111 485466111*i 485466111* 4A1pseudopot2nt343 plane-wave band structure5program111*i 485466111* 4with B9768i056 1252 sampling for opt2mizing cryst ts,6*i 485466111* 4slabs,6and polym56s. Develop2dIby Eric8J. Bylaska6111*i 485466111* 4, Edoardo Apra,6and Patrick Nichols. 5466111*i 485466111* 444444444444444111111111111111111111111111111 485466111*i 485466111**********************************************************i 4854 uJOB START000000000 9:24 number of 5555555555================ 8-put data ========================i B9768iou6 Z252 Vec1ors do not ma1ch!i 1pseudopot2nt343 is not correctlyIforma11ed:i C.cpp44444111111111111111111111111111111 485466111i 1pseudopot2nt343 is not correctlyIforma11ed---bad b9768iou6 1252:i C.cpp44444111111111111111111111111111111 485466111i 1Ge05666edIforma11ed_filenanc: ./perm5/C.cpp Error reading psi - bad unitcell 48- Ignored 9f the following parance=. is set 48- set nwpw:psi_nolattice .true. Error reading psi - bad unitcell 48- Ignored 9f the following parance=. is set 48- set nwpw:psi_nolattice .true. Error reading psi - bad unitcell 48- Ignored 9f the following parance=. is set 48- set nwpw:psi_nolattice .true. 8-put psi filenanc:./perm5/diamondfcc.movecs Fixed 935 posi1935s:466115555245 number of processors used: 4i processor grid :66115x66115x6614i parallel5mapping :661111111hilbert opt235s:i 48546boundaryIcondi1935s = periodic8546(v56s9353)i 48546electr35 spin61111111= restrictedi 48546exchange-corre 81935I= PBE96 (White1and Bird) parance=.iz81935 elem2nts involved 9n the cluse=.:i 485461:5C46611core c ==ge: 4.0 lmax=2i 485466146611comm2nt :6Parance=.ized (J.Phys.Chem., vol5100, page 6966) Hamma5 pspi 485466146611pseudpot2nt343 type485466146611:6610i 485466146611highest angular1comp252nt 11:6612i 485466146611lo topot2nt343 used85466146611:6612i 485466146611number of non-lo toproject935s:4664i 485466146611cutoff 555288001110885011108850 tot toc ==ge: 552800 atomic comp2si1935:i 4854C611:662 number of electr35s:4spin6up 555 4.0011spin6down 555 4.001(fourier space) number of orbi= s: 4spin6up 555 55 411spin6down 555 55 41(fourier space) supercell:i 48546lattice:6611a1347204.0924052 364 5528001 >4555555555555555555a234720,b3227204.726 5528001 >4555555555555555555a3347201.365 552.364 5538858 >4555555recipro t:5b1347201.536c1 ,b320305is5434>4555555555555555555b234727559981111.330115is5434>4555555555555555555b334720,b320301,b3203011.629 >4i 48546lattice:6611a=7204.7267205b=7204.72672051c=5554.726455555555555555alpha= k50.961 beta= k50.961 gamma= k50.9614555555volume :661111174.6i 48546ewald summa1935:1cut radius 555 3.0011and 58i 48546611111111111111111madelung=11.791747044i b9768i056 1252:i 48546number of 1252opo8-1s:661172i 48546number of k-po8-1s is v56y6la=ge4i comput81935 togrids:i 48546densi1y 5511cutoff= 7,b32030fft=5516x5516x5516( 55111875 waves 55111875 per task)i 48546wavefnc 5511cutoff= 35b3203wavefunct935ogrids not pr8-1ed8-6number of k-po8-1s is v56y6la=ge4i techni toparance=.s:i 48546time se=p 555 55588055 55ficticious1mass 55i0 000.0i 48546tolerance= 120E-0612i056gy) s, 100E-0612densi1y)i 48546maximum itera1935s 555 10 0 240 10 9n0565 10 outer ) = i056gy c 81935I= i 485466111 bundl2dIOOOssmann lmbfgs itera1935 xaaaaa uITERATION START000 9:284number of 485iter. E056gy DeltaE DeltaRho545555------------------------------------------------------i 485461055 - 114057863900 2405- 5872900 74055 4621345 7i 4***6tolerance ok.5555itera1935 termin66ed.xaaaaa uITERATION END00000 9:29 number of i 485466111 summa6y6of results55 =i number of electr35s:4spin6up 555 4.0032030down 555 4.000 0 2re tospace) tot toooooe056gy :5 - 114057863900 242405- 5702900 1/935) tot toorbi= oe056gy: 5528135814638600 1524055 3395400 0/electr35) ==treeoooe056gy :5 , 954049715800 0 24055282385100 0/electr35) exc-corrooe056gy :5 - 358469781600 152405- 8961700 0/electr35) 935-935 ooe056gy :5 - 1289904481E0 27(720- 6449500 1/935) K.S. kineticoe056gy :5 , 8229126369E0 1524055 2057300 1/electr35) K.S. V_looe056gy :5 - 674634253700 27(720- 16866E+22/electr35) K.S. V_nloe056gy :5 - 976693375225 17(720- 244175531/electr35) K.S. V_H==toe056gy : 5528190809943200 1524055 4770200 0/electr35) K.S. V_xcoe056gy :5 - 4673859569E0 152405- 1168500 1/electr35) K.S. V_sooe056gy :5 , 000000000000 0 24055 0000000 0/electr35) Vir343 Coeffici2nt :20- 8546090033E+01i orbi= oe056gies not pr8-1ed8-6number of k-po8-1s is v56y6la=ge4i Tot toBANDoe056gy :5 - 114057863900 2 = Spin6Contamin66935 i =5 , 00000000000000000 00 66111 5 , 00000000000000000 00 = = Gradi2nt c 81935I= = Trans 81935Iforce removed: 24055 000004055 000004055 00000) i 485466111 I35IGradi2nts5 =i I35IPosi1935s:i 485466115C466124055 000004055 000004055 00000 )8-6fixedi 485466125C4661240551.3647211112 36376405 96500 )8-6fixedi I35IForces:i 485466115C466124055 000004055 000004055 00000 )i 485466125C466124055 000004055 000004055 00000 )i 4854661C.O.M.124055 000004055 000004055 00000 )i 485466155 ===============================i 485466155|F|5466155 5552800 00000 0i 485466155|F|/n935 o 5 , 00000000 0i 485466155max|Fatom| 5552800 00000 0 24052800 eV/Angstr3m) i pseudopot2nt343 is not correctlyIforma11ed:i C.cpp2 i 1pseudopot2nt343 is not correctlyIforma11ed-bad b9768iou6 1252:i C.cpp2 i 1Ge05666edIforma11ed_stress_filenanc: ./perm5/C.cpp2 = = Stress c 81935I= = i 485466111 ke5 i 48546So 5 (720-1.34106405 670974055 00030 )i 485466155124055 00051720-1.1611440552800 52 )i 485466155124055 474464055 47446405-1.42253 )i 485466155 ===================================i 485466155|S|466155 5 2463900 1 5555555555pressure5 -813100 1 aui 485466111111111111 -83855+23 Mbari 485466111111111111 -83855+25 GPai 485466111111111111 -838000 9 atm = = Stress c 81935I= = i 485466111 coulomb5 i 48546So 5 (720-0 077824055 03906405 00010 )i 485466155124055 00017405- 067315555 000177)i 485466155124055 027624055 02762405- 082584)i 485466155 ===================================i 485466155|S|466155 5 1430300 0i 485466155pressure5 -875900 1 aui 485466111111111111 -82235+227Mbari 485466111111111111 -82235+24 GPai 485466111111111111 -82205+28 atm = = Stress c 81935I= = i 485466111 lo to i 48546So 5 (7205 04958405- 02542405- 00041 )i 48546615512405- 000734055 04257405- 00072 )i 48546615512405- 01797405- 017974055 05274 )i 485466155 ===================================i 485466155|S|466155 5 9135325 1 5585466155pressure5 48300 1 aui 485466111111111111 1425+227Mbari 485466111111111111 1425+24 GPai 485466111111111111 1405+28 atm = = Stress c 81935I= = i 485466111 nonlo to i 48546So 5 (7205 04731555- 02369405- 00003 )i 48546615512405- 000340555 04095405- 000340)i 48546615512405- 01675405- 016754055 05019 )i 485466155 ===================================i 485466155|S|466155 5 8693225 1 5585466155pressure5 4y225 1 aui 485466111111111111 1365+227Mbari 485466111111111111 1365+24 GPai 485466111111111111 1345+28 atm = = Stress c 81935I= = i 485466111 xc1o i 48546So 5 (7205 27187405- 13599405- 000040)i 48546615512405- 000074055 23541405- 000074)i 48546615512405- 09616405- 09616405 288384)i 485466155 ===================================i 485466155|S|466155 5 4994800 0i 485466155pressure5 2826500 0 aui 485466111111111111 7805+227Mbari 485466111111111111 7805+24 GPai 485466111111111111 7705+28 atm = = Stress c 81935I= = i 485466111 xco i 48546So 5 (7205 27187405- 13599405- 000040)i 48546615512405- 000074055 23541405- 000074)i 48546615512405- 09616405- 09616405 288384)i 485466155 ===================================i 485466155|S|466155 5 4994800 0i 485466155pressure5 2826500 0 aui 485466111111111111 7805+227Mbari 485466111111111111 7805+24 GPai 485466111111111111 7705+28 atm = = Stress c 81935I= = i 485466111 ewald i 48546So 5 (72051 05062405- 525024055 000197)i 485466155124055 000340555 9132440552800 33 )i 48546615512405- 37125405- 3712540551 114284)i 485466155 ===================================i 485466155|S|466155 5 1930000 1i 485466155pressure5 2810200 1 aui 485466111111111111 3025+23 Mbari 485466111111111111 3025+25 GPai 485466111111111111 29800 9 atm = = Stress c 81935I= = i 485466111 tot togradi2nt i 48546So 5 240552800 5055 - 000094055 00011 )i 485466155124055 0001970552800 534055 000197)i 48546615512405- 00006405- 000064055 00049 )i 485466155 ===================================i 485466155|S|466155 5 9311300 345585466155pressure5 2850600 3 aui 485466111111111111 14900 0 Mbari 485466111111111111 14900 24GPai 485466111111111111 14700 6 atm i 485466dE/da11111 4055 00053i 485466dE/db11111 4055 00053i 485466dE/dc11111 4055 00053i 485466dE/dalpha1 4055 00108i 485466dE/dbeta11 4055 00029i 485466dE/dgamma1 405- 00027i = = Stress c 81935I= = i 485466111 Inter5 toStress Tensor i 48546So 5 (720- 00023 20- 00021 20- 00021 )i 48546615512405- 00001 20- 00025 20- 00021 )i 48546615512405- 00001 20- 00021 05- 00003 )i 485466155 ===================================i 485466155|S|466155 5 6480500 4i 485466155pressure5 -833445340aui 485466111111111111 -8982E-027Mbari 485466111111111111 -898200 0 GPai 485466111111111111 -8969E0 4 atm i Writing Cryst tlographic Informa1935IFile:./perm5/diamondfcc777.opt.cifi 48- cell not shif6edI(nwpw:cif_shif6_cell .false.) output psi filenanc:./perm5/diamondfcc.movecs = Timing cputime in seconds 55prologue4854:5 , 40428000 1i 4main loop : 552866787200 1i 4epilogue4854:5 , 1016015+21 55tot tooooo54:5 , 11737500 2 4cputime/se=p:5 , 74208000 0 ,,,,,,2405555597eval 81935s,661551 3 linesearches) iTime sp2nt doing tot tooooo54444se=p 55FFTs :5 , 35156900 1 , 39063225 2 55dot products :5 , 37539200 0 5 41710225 1 55geodesic8546 :5 , 16257800 0 , 18064225 1 55ffm_dgemm546 :5 , 00 00000 0 , 00000000 0i 4fmf_dgemm546 :5 , 00 00000 0 , 00000000 0i 4m_diagon ize :5 , 00 00000 0 , 00000000 0i 448- m_tredq6 :5 , 00 00000 0 , 00000000 0i 448- m_getdiags :5 , 00 00000 0 , 00000000 0i 448- m_tqliq6 :5 , 00 00000 0 , 00000000 0i 448- m_eigsrt :5 , 00 00000 0 , 00000000 0i 4exchange corre 81935I :5 , 4174904531 , 463878E-02 55lo topseudopot2nt343s :5 , 180888E5 255 20098700 3455non-lo topseudopot2nt343s :5 , 15053000 0 , 1672564531 55 ==treeopot2nt343s :5 , 16472300 2 , 18302605 3455935-935 8-1erac1935I :5 , 44327700 1 , 492530E-02 55structure5fac1ors :5 , 50186300 2 , 55762525 3455phase5fac1ors :5 , 00 00000 0 , 00000000 0i 4masking and packing :5 , 16707400 0 , 1856375531 55queue4fft :5 , 52929400 0 , 5881045531 55queue4fft (ser343) :5 , 30642400 0 , 34047100 1 55queue4fft (message passing):5 , 19796000 0 , 2199554531 55HFXopot2nt343 :5 , 00 00000 0 , 00000000 0i 4qmmm5LJ :5 , 00 00000 0 , 00000000 0i 4qmmm5residu43 Q :5 , 00 00000 0 , 00000000 0i i 4854 uJOB COMPLET0000000 9:164number of oStep E056gy Delta E Gmax Grms Xrms Xmax W tltime o----5---------------- -------- -------- -------- -------- -------- -------- @o5 ,405555-11.40578639 -9.3D-08552800 5340 0002440 0000440 00009705532 2i 485466111111111111111111111111111111111111111ok1111111ok1111111ok11 i **********************************************************i 485466 46*46611111111111111111111111111111111111111111111111111111*i 485466111* 485466111111111111NWPWoBANDoC 81935I11111 485466111*i 485466111* 485466111111111111111111111111111111111111111 485466111*i 485466111* 4[(bundl2dIOOOssman/Stiefel5manifold implem2nt81935)]11*i 485466111* 485466111111111111111111111111111111111111111 485466111*i 485466111* 44444444[ NorthWest Chemistry implem2nt81935 ]485466111*i 485466111* 444444441111111111111111111111111111111111111 485466111*i 485466111* 444444441111111v56s935 #1.1055 01/31/23 20111 485466111*i 485466111* 444444444444444111111111111111111111111111111 485466111*i 485466111* 4A1pseudopot2nt343 plane-wave band structure5program111*i 485466111* 4with B9768i056 1252 sampling for opt2mizing cryst ts,6*i 485466111* 4slabs,6and polym56s. Develop2dIby Eric8J. Bylaska6111*i 485466111* 4, Edoardo Apra,6and Patrick Nichols. 5466111*i 485466111* 444444444444444111111111111111111111111111111 485466111*i 485466111**********************************************************i 4854 uJOB START000000000 9:164number of 485466111================ 8-put data ========================i B9768iou6 Z252 Vec1ors do not ma1ch!i 1pseudopot2nt343 is not correctlyIforma11ed:i C.cpp44444111111111111111111111111111111 485466111i 1pseudopot2nt343 is not correctlyIforma11ed---bad b9768iou6 1252:i C.cpp44444111111111111111111111111111111 485466111i 1Ge05666edIforma11ed_filenanc: ./perm5/C.cpp Error reading psi - bad unitcell 48- Ignored 9f the following parance=. is set 48- set nwpw:psi_nolattice .true. Error reading psi - bad unitcell 48- Ignored 9f the following parance=. is set 48- set nwpw:psi_nolattice .true. Error reading psi - bad unitcell 48- Ignored 9f the following parance=. is set 48- set nwpw:psi_nolattice .true. 8-put psi filenanc:./perm5/diamondfcc.movecs Warning - Orthogon iz81935 performed, spin,1252:5155 9i 4854661- error(before)is, 37541925 61240oui0 00000 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515512i 4854661- error(before)is, 12489155351240oui0 00000 1)i 4854661- error(afe=.) 555282664544514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515517i 4854661- error(before)is, 41459500 61240oui0 00000 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515521i 4854661- error(before)is, 960543E5 61240oui0 00000 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 27i 4854661- error(before)is, 968783E5 61240oui0 00000 1)i 4854661- error(afe=.) 555282220450014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 30i 4854661- error(before)is, 12489155351240oui0 00000 1)i 4854661- error(afe=.) 555282220450014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 35i 4854661- error(before)is, 96050500 61240oui0 00000 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 39i 4854661- error(before)is, 96878000 61240oui0 00000 1)i 4854661- error(afe=.) 555282220450014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 41i 4854661- error(before)is, 19503225 51240oui0 00000 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 45i 4854661- error(before)is, 96054400 61240oui0 00000 1)i 4854661- error(afe=.) 555282664544514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515547i 4854661- error(before)is, 96050605 61240oui0 00000 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515551i 4854661- error(before)is, 37543500 61240oui0 00000 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515554i 4854661- error(before)is, 124883E5 51240oui0 00000 1)i 4854661- error(afe=.) 555282664544514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515557i 4854661- error(before)is, 37542925 61240oui0 00000 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 59i 4854661- error(before)is, 29464825 51240oui0 00000 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 60i 4854661- error(before)is, 14762100 61240oui0 00000 1)i 4854661- error(afe=.) 555283552714514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 63i 4854661- error(before)is, 19503100 51240oui0 00000 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 65i 4854661- error(before)is, 29464700 51240oui0 00000 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 67i 4854661- error(before)is, 23733825 51240oui0 00000 1)i 4854661- error(afe=.) 555282220450014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 72i 4854661- error(before)is, 14763500 61240oui0 00000 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 73i 4854661- error(before)is, 23733700 51240oui0 00000 1)i 4854661- error(afe=.) 5552844408900151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515574i 4854661- error(before)is, 14557100 51240oui0 00000 1)i 4854661- error(afe=.) 555283552714514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515575i 4854661- error(before)is, 26285605 61240oui0 00000 1)i 4854661- error(afe=.) 5552844408900151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515576i 4854661- error(before)is, 199200E-051240oui0 00000 1)i 4854661- error(afe=.) 555282664544514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515577i 4854661- error(before)is, 96878100 61240oui0 00000 1)i 4854661- error(afe=.) 555283552714514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 78i 4854661- error(before)is, 12488400 51240oui0 00000 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 81i 4854661- error(before)is, 26285100 61240oui0 00000 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515588i 4854661- error(before)is, 19920155351240oui0 00000 1)i 4854661- error(afe=.) 555282664544514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515593i 4854661- error(before)is, 195030E-051240oui0 00000 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 95i 4854661- error(before)is, 96877700 61240oui0 00000 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515101i 4854661- error(before)is, 41461100 61240oui0 00000 1)i 4854661- error(afe=.) 555282664544514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515105i 4854661- error(before)is, 96054605 61240oui0 00000 1)i 4854661- error(afe=.) 555283552714514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515107i 4854661- error(before)is, 29464400 51240oui0 00000 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515109i 4854661- error(before)is, 23733225 51240oui0 00000 1)i 4854661- error(afe=.) 555286217250014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515113i 4854661- error(before)is, 41460700 61240oui0 00000 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515116i 4854661- error(before)is, 397590E-051240oui0 00000 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515117i 4854661- error(before)is, 14282225 51240oui0 00000 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515121i 4854661- error(before)is, 237333E5 51240oui0 00000 1)i 4854661- error(afe=.) 555282220450014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515122i 4854661- error(before)is, 354250E-051240oui0 00000 1)i 4854661- error(afe=.) 555286217250014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515125i 4854661- error(before)is, 262853E5 61240oui0 00000 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515129i 4854661- error(before)is, 142820E-051240oui0 00000 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515131i 4854661- error(before)is, 143179E-051240oui0 00000 1)i 4854661- error(afe=.) 555281332274514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515137i 4854661- error(before)is, 26284700 61240oui0 00000 1)i 4854661- error(afe=.) 555284440890014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515140i 4854661- error(before)is, 10058225 51240oui0 00000 1)i 4854661- error(afe=.) 555282220450014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515141i 4854661- error(before)is, 96055700 61240oui0 00000 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515146i 4854661- error(before)is, 124890E-051240oui0 00000 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515153i 4854661- error(before)is, 96877400 61240oui0 00000 1)i 4854661- error(afe=.) 555283996800014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515156i 4854661- error(before)is, 147633E5 61240oui0 00000 1)i 4854661- error(afe=.) 555282220450014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515157i 4854661- error(before)is, 23733400 51240oui0 00000 1)i 4854661- error(afe=.) 555283552714514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515158i 4854661- error(before)is, 14557625 51240oui0 00000 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515159i 4854661- error(before)is, 26283925 61240oui0 00000 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515160i 4854661- error(before)is, 19920625 51240oui0 00000 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515161i 4854661- error(before)is, 96877500 61240oui0 00000 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515163i 4854661- error(before)is, 23733625 51240oui0 00000 1)i 4854661- error(afe=.) 555283552714514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515164i 4854661- error(before)is, 39758225 51240oui0 00000 1)i 4854661- error(afe=.) 555281332274514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515167i 4854661- error(before)is, 26284000 61240oui0 00000 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515170i 4854661- error(before)is, 14557625 51240oui0 00000 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)i Fixed 935 posi1935s:466115555245 number of processors used: 4i processor grid :66115x66115x6614i parallel5mapping :661111111hilbert opt235s:i 48546boundaryIcondi1935s = periodic8546(v56s9353)i 48546electr35 spin61111111= restrictedi 48546exchange-corre 81935I= PBE96 (White1and Bird) parance=.iz81935 elem2nts involved 9n the cluse=.:i 485461:5C46611core c ==ge: 4.0 lmax=2i 485466146611comm2nt :6Parance=.ized (J.Phys.Chem., vol5100, page 6966) Hamma5 pspi 485466146611pseudpot2nt343 type485466146611:6610i 485466146611highest angular1comp252nt 11:6612i 485466146611lo topot2nt343 used85466146611:6612i 485466146611number of non-lo toproject935s:4664i 485466146611cutoff 555288001110885011108850 tot toc ==ge: 552800 atomic comp2si1935:i 4854C611:662 number of electr35s:4spin6up 555 4.0011spin6down 555 4.001(fourier space) number of orbi= s: 4spin6up 555 55 411spin6down 555 55 41(fourier space) supercell:i 48546lattice:6611a1347204.0901112 363 5528001 >4555555555555555555a234720,b3227204.724 5528001 >4555555555555555555a3347201.3641112 363 5538856 >4555555recipro t:5b1347201.537 552800 05is5434>4555555555555555555b234727559997201.331555is5434>4555555555555555555b334720,b320301,b3203011.630 >4i 48546lattice:6611a=7204.7240555b=7204.72405551c=5554.724i 4854661466115alpha= k50.962 beta= k50.962 gamma= k50.962i 48546volume :661111174.54555555ewald summa1935:1cut radius 555 3.0011and 58i 48546611111111111111111madelung=11.791747054i b9768i056 1252:i 48546number of 1252opo8-1s:661172i 48546number of k-po8-1s is v56y6la=ge4i comput81935 togrids:i 48546densi1y 5511cutoff= 7,b32030fft=5516x5516x5516( 55111875 waves 55111875 per task)i 48546wavefnc 5511cutoff= 35b3203wavefunct935ogrids not pr8-1ed8-6number of k-po8-1s is v56y6la=ge4i techni toparance=.s:i 48546time se=p 555 55588055 55ficticious1mass 55i0 000.0i 48546tolerance= 120E-0612i056gy) s, 100E-0612densi1y)i 48546maximum itera1935s 555 10 0 240 10 9n0565 10 outer ) = i056gy c 81935I= i 485466111 bundl2dIOOOssmann lmbfgs itera1935 xaaaaa uITERATION START000 9:204number of 485iter. E056gy DeltaE DeltaRho545555------------------------------------------------------i 485461055 - 11405757335+2275 - 6928225 8405 34053E5 6i 485462055 - 11405757335+2275 - 4021225 8405 746570011i 4***6tolerance ok.5555itera1935 termin66ed.xaaaaa uITERATION END00000 9:23 number of i 485466111 summa6y6of results55 =i number of electr35s:4spin6up 555 4.0032030down 555 4.000 0 2re tospace) tot toooooe056gy :5 - 11405757335+2272405- 5702900 1/935) tot toorbi= oe056gy: 5528136370910300 1524055 3409300 0/electr35) ==treeoooe056gy :5 , 953469069400 0 24055 2383700 0/electr35) exc-corrooe056gy :5 - 358602438300 152405- 8965100 0/electr35) 935-935 ooe056gy :5 - 1290558564E+2272405- 6452800 1/935) K.S. kineticoe056gy :5 , 823438497700 1524055 2058600 1/electr35) K.S. V_looe056gy :5 - 674umb583700 27(720- 1685000 2/electr35) K.S. V_nloe056gy :5 - 981562145125 17(720- 2453925 1/electr35) K.S. V_H==toe056gy : 55281906938139E0 1524055 4767300 0/electr35) K.S. V_xcoe056gy :5 - 467561265300 152405- 1168900 1/electr35) K.S. V_sooe056gy :5 , 000000000000 0 24055 0000000 0/electr35) Vir343 Coeffici2nt :20- 853347144900 1 orbi= oe056gies not pr8-1ed8-6number of k-po8-1s is v56y6la=ge4i Tot toBANDoe056gy :5 - 11405757335+22 = Spin6Contamin66935 i =5 , 00000000000000000 00 66111 5 , 00000000000000000 00 i Writing Cryst tlographic Informa1935IFile:./perm5/diamondfcc777.opt.cifi 48- cell not shif6edI(nwpw:cif_shif6_cell .false.) output psi filenanc:./perm5/diamondfcc.movecs = Timing cputime in seconds 55prologue4854:5 , 404333E+ 1 4main loop : 552833154400 1i 4epilogue4854:5 , 1022134+21 55tot tooooo54:5 , 83808900 1 55cputime/se=p:5 , 12751700 0 ,,,,,,2405555267eval 81935s,661551 linesearches) iTime sp2nt doing tot tooooo54444se=p 55FFTs :5 , 95981900 1 , 36916125 2 55dot products :5 , 1umb7500 1 , 38875100 1 55geodesic8546 :5 , 6110 800 0 , 23500325 1 55ffm_dgemm546 :5 , 00 00000 0 , 00000000 0i 4fmf_dgemm546 :5 , 00 00000 0 , 00000000 0i 4m_diagon ize :5 , 00 00000 0 , 00000000 0i 448- m_tredq6 :5 , 00 00000 0 , 00000000 0i 448- m_getdiags :5 , 00 00000 0 , 00000000 0i 448- m_tqliq6 :5 , 00 00000 0 , 00000000 0i 448- m_eigsrt :5 , 00 00000 0 , 00000000 0i 4exchange corre 81935I :5 , 11041800 0 , 42468525 2 55lo topseudopot2nt343s :5 , 159979E-03 , 61530325 5455non-lo topseudopot2nt343s :5 , 19091900 0 , 73430325 2 55 ==treeopot2nt343s :5 , 46544145 255 17901605 3455935-935 8-1erac1935I :5 , 298882E-027, 1149540533455structure5fac1ors :5 , 11338200 1 , 43608605 3455phase5fac1ors :5 , 00 00000 0 , 00000000 0i 4masking and packing :5 , 20704400 0 , 79632325 2 55queue4fft :5 , 15505700 1 , 5963745531 55queue4fft (ser343) :5 , 896979E0 0 , 34499225 1 55queue4fft (message passing):5 , 57978200 0 5 22299325 1 55HFXopot2nt343 :5 , 00 00000 0 , 00000000 0i 4qmmm5LJ :5 , 00 00000 0 , 00000000 0i 4qmmm5residu43 Q :5 , 00 00000 0 , 00000000 0i i 4854 uJOB COMPLET0000000 9:24 number of 5Li52 search: i 4854se=p 51.001grad=-3.8D-061hess 53.3D-051e056gy 405-11.405757 mode=bracket new4se=p 5 36 predicted1e056gy 405-11.405786 i 485466111--------i 485466666Step 5i 485466111--------i i 485466666666666666666666Geonce6y6"geonce6y" ->6"geonce6y"i 485466666666666666666666---------------------------------i Output coordin66es in angstr3ms (s teIby 51.889725989 toIconv56t toIa.u.)i No. Tag C ==ge X66666666666666Y66666666666666Z o----5---------------- ----------5--------------5--------------5--------------i 48515C466111111111111111116 000011111 0000000011111 0000000011111 00000000i 48525C466111111111111111116 000011111 72215708405 51.2508117211111 51064291i Lattice Parance=.s5i 48546------------------ i 48546lattice vec1ors in angstr3ms (s teIby 51.889725989 toIconv56t toIa.u.)i a1347202 165 111.251 5528001 >4555555a234720,b3217202 501 5528001 >4555555a334720,b7225111.251 552 041 >4555555a 55555552 501 b=55 55 2 501 c 555 55 2 5014555555alpha= k50.961 beta= k50.961 gamma= k50.9614555555oncga 555 11.1i recipro t6lattice vec1ors in a.u.i b1347201.536c1755998111,b3203>4555555b234720,b3203011.330111,b3203>4555555b33472755543407555434011.629 >4 Atomic Mass5i 48546----------- i 48546C4661111111111111112.000000i i 485466 46**********************************************************i 485466 46*46611111111111111111111111111111111111111111111111111111*i 485466111* 485466111111111111NWPWoBANDoC 81935I11111 485466111*i 485466111* 485466111111111111111111111111111111111111111 485466111*i 485466111* 4[(bundl2dIOOOssman/Stiefel5manifold implem2nt81935)]11*i 485466111* 485466111111111111111111111111111111111111111 485466111*i 485466111* 44444444[ NorthWest Chemistry implem2nt81935 ]485466111*i 485466111* 444444441111111111111111111111111111111111111 485466111*i 485466111* 444444441111111v56s935 #1.1055 01/31/23 20111 485466111*i 485466111* 444444444444444111111111111111111111111111111 485466111*i 485466111* 4A1pseudopot2nt343 plane-wave band structure5program111*i 485466111* 4with B9768i056 1252 sampling for opt2mizing cryst ts,6*i 485466111* 4slabs,6and polym56s. Develop2dIby Eric8J. Bylaska6111*i 485466111* 4, Edoardo Apra,6and Patrick Nichols. 5466111*i 485466111* 444444444444444111111111111111111111111111111 485466111*i 485466111**********************************************************i 4854 uJOB START000000000 9:24 number of 5555555555================ 8-put data ========================i B9768iou6 Z252 Vec1ors do not ma1ch!i 1pseudopot2nt343 is not correctlyIforma11ed:i C.cpp44444111111111111111111111111111111 485466111i 1pseudopot2nt343 is not correctlyIforma11ed---bad b9768iou6 1252:i C.cpp44444111111111111111111111111111111 485466111i 1Ge05666edIforma11ed_filenanc: ./perm5/C.cpp Error reading psi - bad unitcell 48- Ignored 9f the following parance=. is set 48- set nwpw:psi_nolattice .true. Error reading psi - bad unitcell 48- Ignored 9f the following parance=. is set 48- set nwpw:psi_nolattice .true. Error reading psi - bad unitcell 48- Ignored 9f the following parance=. is set 48- set nwpw:psi_nolattice .true. 8-put psi filenanc:./perm5/diamondfcc.movecs Fixed 935 posi1935s:466115555245 number of processors used: 4i processor grid :66115x66115x6614i parallel5mapping :661111111hilbert opt235s:i 48546boundaryIcondi1935s = periodic8546(v56s9353)i 48546electr35 spin61111111= restrictedi 48546exchange-corre 81935I= PBE96 (White1and Bird) parance=.iz81935 elem2nts involved 9n the cluse=.:i 485461:5C46611core c ==ge: 4.0 lmax=2i 485466146611comm2nt :6Parance=.ized (J.Phys.Chem., vol5100, page 6966) Hamma5 pspi 485466146611pseudpot2nt343 type485466146611:6610i 485466146611highest angular1comp252nt 11:6612i 485466146611lo topot2nt343 used85466146611:6612i 485466146611number of non-lo toproject935s:4664i 485466146611cutoff 555288001110885011108850 tot toc ==ge: 552800 atomic comp2si1935:i 4854C611:662 number of electr35s:4spin6up 555 4.0011spin6down 555 4.001(fourier space) number of orbi= s: 4spin6up 555 55 411spin6down 555 55 41(fourier space) supercell:i 48546lattice:6611a1347204.0924052 364 5528001 >4555555555555555555a234720,b3227204.726 5528001 >4555555555555555555a3347201.365 552.364 5538858 >4555555recipro t:5b1347201.536c1 ,b320305is5434>4555555555555555555b234727559981111.330115is5434>4555555555555555555b334720,b320301,b3203011.629 >4i 48546lattice:6611a=7204.7267205b=7204.72672051c=5554.726455555555555555alpha= k50.961 beta= k50.961 gamma= k50.9614555555volume :661111174.6i 48546ewald summa1935:1cut radius 555 3.0011and 58i 48546611111111111111111madelung=11.791747044i b9768i056 1252:i 48546number of 1252opo8-1s:661172i 48546number of k-po8-1s is v56y6la=ge4i comput81935 togrids:i 48546densi1y 5511cutoff= 7,b32030fft=5516x5516x5516( 55111875 waves 55111875 per task)i 48546wavefnc 5511cutoff= 35b3203wavefunct935ogrids not pr8-1ed8-6number of k-po8-1s is v56y6la=ge4i techni toparance=.s:i 48546time se=p 555 55588055 55ficticious1mass 55i0 000.0i 48546tolerance= 120E-0612i056gy) s, 100E-0612densi1y)i 48546maximum itera1935s 555 10 0 240 10 9n0565 10 outer ) = i056gy c 81935I= i bundl2dIOOOssmann lmbfgs itera1935 xaaaaa uITERATION START000 9:284number of 485iter. E056gy DeltaE DeltaRho545555------------------------------------------------------i 485461055 - 11405785915+2275 - 9493225 8405 391915536i 485462055 - 11405785915+2275 - 5424925 8405 744730011i 4***6tolerance ok.5555itera1935 termin66ed.xaaaaa uITERATION END00000 9:32 number of i 485466111 summa6y6of results55 =i number of electr35s:4spin6up 555 4.0032030down 555 4.000 0 2re tospace) tot toooooe056gy :5 - 11405785915+2272405- 5702900 1/935) tot toorbi= oe056gy: 55281358642064E+21524055 33966E+20/electr35) ==treeoooe056gy :5 , 954206817100 0 24055 2385500 0/electr35) exc-corrooe056gy :5 - 358484640700 152405- 8962100 0/electr35) 935-935 ooe056gy :5 - 128994257800 27(720- 6449700 1/935) K.S. kineticoe056gy :5 , 822982209600 1524055 2057500 1/electr35) K.S. V_looe056gy :5 - 674698547500 27(720- 1686700 2/electr35) K.S. V_nloe056gy :5 - 976112135125 17(720- 2440325 1/electr35) K.S. V_H==toe056gy : 55281908413634E+21524055 4771000 0/electr35) K.S. V_xcoe056gy :5 - 467405102100 152405- 1168500 1/electr35) K.S. V_sooe056gy :5 , 000000000000 0 24055 0000000 0/electr35) Vir343 Coeffici2nt :20- 854612682220 1 orbi= oe056gies not pr8-1ed8-6number of k-po8-1s is v56y6la=ge4i Tot toBANDoe056gy :5 - 11405785915+22 = Spin6Contamin66935 i =5 , 00000000000000000 00 66111 5 , 00000000000000000 00 = = Gradi2nt c 81935I= = Trans 81935Iforce removed: 24055 000004055 000004055 00000) i 485466111 I35IGradi2nts5 =i I35IPosi1935s:i 485466115C466124055 000004055 000004055 00000 )8-6fixedi 485466125C4661240551.3649811112 3636970552896498 )8-6fixedi I35IForces:i 485466115C466124055 000004055 000004055 00000 )i 485466125C466124055 000004055 000004055 00000 )i 4854661C.O.M.124055 000004055 000004055 00000 )i 485466155 ===============================i 485466155|F|5466155 5552800 00000 0i 485466155|F|/n935 o 5 , 00000000 0i 485466155max|Fatom| 5552800 00000 0 24052800 eV/Angstr3m) i pseudopot2nt343 is not correctlyIforma11ed:i C.cpp2 i 1pseudopot2nt343 is not correctlyIforma11ed-bad b9768iou6 1252:i C.cpp2 i 1Ge05666edIforma11ed_stress_filenanc: ./perm5/C.cpp2 = = Stress c 81935I= = i 485466111 ke5 i 48546So 5 (720-1.341224055 671054055 00030 )i 485466155124055 00051720-1.161274055 00052 )i 485466155124055 474524055 47451720-1.42269 )i 485466155 ===================================i 485466155|S|466155 5 2464200 1i 444444444pressure5 -813100 1 aui 485466111111111111 -83855+23 Mbari 485466111111111111 -83855+25 GPai 485466111111111111 -838000 9 atm = = Stress c 81935I= = i 485466111 coulomb5 i 48546So 5 (720-0 07784405528039074055 00010 )i 485466155124055 00017405- 067324055 000174)i 485466155124055 027624055 02762405- 08259 )i 485466155 ===================================i 485466155|S|466155 5 1430500 0i 485466155pressure5 -875900 1 aui 485466111111111111 -82235+227Mbari 485466111111111111 -82235+24 GPai 485466111111111111 -82205+28 atm = = Stress c 81935I= = i 485466111 lo to i 48546So 5 (7205 04957405- 02541405- 00041 )i 48546615512405- 000724055 04256405- 00071 )i 48546615512405- 01797405- 017974055 05273 )i 485466155 ===================================i 485466155|S|466155 5 9133400 1 5585466155pressure5 48300 1 aui 485466111111111111 1425+227Mbari 485466111111111111 1425+24 GPai 485466111111111111 1405+28 atm = = Stress c 81935I= = i 485466111 nonlo to i 48546So 5 (7205 04732405- 0237055 - 00003 )i 48546615512405- 000340555 04096405- 000340)i 48546615512405- 01676405- 016764055 05020 )i 485466155 ===================================i 485466155|S|466155 5 8695225 1 5585466155pressure5 4y225 1 aui 485466111111111111 1365+227Mbari 485466111111111111 1365+24 GPai 485466111111111111 1345+28 atm = = Stress c 81935I= = i 485466111 xc1o i 48546So 5 (7205 27189405- 1360055 - 000040)i 48546615512405- 000074055 23543405- 000074)i 48546615512405- 09617405- 09617405 28840 )i 485466155 ===================================i 485466155|S|466155 5 4995220 0i 485466155pressure5 2826500 0 aui 485466111111111111 7805+227Mbari 485466111111111111 7805+24 GPai 485466111111111111 7705+28 atm = = Stress c 81935I= = i 485466111 xco i 48546So 5 (7205 27189405- 1360055 - 000040)i 48546615512405- 000074055 23543405- 000074)i 48546615512405- 09617405- 09617405 28840 )i 485466155 ===================================i 485466155|S|466155 5 4995220 0i 485466155pressure5 2826500 0 aui 485466111111111111 7805+227Mbari 485466111111111111 7805+24 GPai 485466111111111111 7705+28 atm = = Stress c 81935I= = i 485466111 ewald i 48546So 5 (72051 05069405- 525054055 000197)i 485466155124055 000340555 9132970552800 33 )i 48546615512405- 37127405- 3712740551 114354)i 485466155 ===================================i 485466155|S|466155 5 1930100 1i 444444444pressure5 10300 1 aui 485466111111111111 3025+23 Mbari 485466111111111111 3025+25 GPai 485466111111111111 29800 9 atm = = Stress c 81935I= = i 485466111 tot togradi2nt i 48546So 5 240552800 42405- 0032440552800 11 )i 485466155124055 0001970552800 464055 000197)i 48546615512405- 00003405- 0000340552800 40 )i 485466155 ===================================i 485466155|S|466155 5 7953225 345585466155pressure5 2842400 3 aui 485466111111111111 12500 0 Mbari 485466111111111111 12500 27GPai 485466111111111111 1235+26 atm i 485466dE/da11111 4055 00046i 485466dE/db11111 4055 00046i 485466dE/dc11111 4055 00046i 485466dE/dalpha1 4055 00094i 485466dE/dbeta11 4055 00013i 485466dE/dgamma1 405- 00046i = = Stress c 81935I= = i 485466111 Inter5 toStress Tensor i 48546So 5 (720- 00022405- 00321 20- 00021 )i 48546615512405- 00001 20- 00024 20- 00021 )i 48546615512405- 00001 20- 00021720- 000224)i 485466155 ===================================i 485466155|S|466155 5 5843225 4i 485466155pressure5 -828900340aui 485466111111111111 -885100 27Mbari 485466111111111111 -885100 0 GPai 485466111111111111 -88405+24 atm i Writing Cryst tlographic Informa1935IFile:./perm5/diamondfcc777.opt.cifi 48- cell not shif6edI(nwpw:cif_shif6_cell .false.) output psi filenanc:./perm5/diamondfcc.movecs = Timing cputime in seconds 55prologue4854:5 , 41683000 1 4main loop : 55289767234+21 55epilogue4854:5 , 10085400 1i 4tot tooooo54:5 , 14944140 2 4cputime/se=p:5 , 34883000 0 ,,,,,,2405555287eval 81935s,661551 linesearches) iTime sp2nt doing tot tooooo54444se=p 55FFTs :5 , 10525800 0 , 37592125 2 55dot products :5 , 168890E0 1 , 603179E-01 55geodesic8546 :5 , 6316234+20 5 22558000 1 55ffm_dgemm546 :5 , 00 00000 0 , 00000000 0i 4fmf_dgemm546 :5 , 00 00000 0 , 00000000 0i 4m_diagon ize :5 , 00 00000 0 , 00000000 0i 448- m_tredq6 :5 , 00 00000 0 , 00000000 0i 448- m_getdiags :5 , 00 00000 0 , 00000000 0i 448- m_tqliq6 :5 , 00 00000 0 , 00000000 0i 448- m_eigsrt :5 , 00 00000 0 , 00000000 0i 4exchange corre 81935I :5 , 122239E0 0 , 436569E-02 55lo topseudopot2nt343s :5 , 180268E5 255 64381525 4i 4non-lo topseudopot2nt343s :5 , 29112800 0 , 1039745531 55 ==treeopot2nt343s :5 , 49619745 255 17721345 3455935-935 8-1erac1935I :5 , 46048900 1 , 164460E-02 55structure5fac1ors :5 , 13427900 1 , 479568E5 3455phase5fac1ors :5 , 00 00000 0 , 00000000 0i 4masking and packing :5 , 28796400 0 , 1028445531 55queue4fft :5 , 16680300 1 5 59572300 1 55queue4fft (ser343) :5 , 964597E0 0 , 34449925 1 55queue4fft (message passing):5 , 6240174+20 5 22286300 1 55HFXopot2nt343 :5 , 00 00000 0 , 00000000 0i 4qmmm5LJ :5 , 00 00000 0 , 00000000 0i 4qmmm5residu43 Q :5 , 00 00000 0 , 00000000 0i i 4854 uJOB COMPLET0000000 9:394number of oStep E056gy Delta E Gmax Grms Xrms Xmax W tltime o----5---------------- -------- -------- -------- -------- -------- -------- @o5 ,540555-11.40578591554.7D-07402800 46402800 21 , 00006402800 144055343.5i 485466111111111111111111111111111111111111111ok1111111ok1111111ok11 i Restricting overall4se=p due4to uphill4mo1935.555alpha= k 50i 485466155**********************************************************i 485466 46*46611111111111111111111111111111111111111111111111111111*i 485466111* 485466111111111111NWPWoBANDoC 81935I11111 485466111*i 485466111* 485466111111111111111111111111111111111111111 485466111*i 485466111* 4[(bundl2dIOOOssman/Stiefel5manifold implem2nt81935)]11*i 485466111* 485466111111111111111111111111111111111111111 485466111*i 485466111* 44444444[ NorthWest Chemistry implem2nt81935 ]485466111*i 485466111* 444444441111111111111111111111111111111111111 485466111*i 485466111* 444444441111111v56s935 #1.1055 01/31/23 20111 485466111*i 485466111* 444444444444444111111111111111111111111111111 485466111*i 485466111* 4A1pseudopot2nt343 plane-wave band structure5program111*i 485466111* 4with B9768i056 1252 sampling for opt2mizing cryst ts,6*i 485466111* 4slabs,6and polym56s. Develop2dIby Eric8J. Bylaska6111*i 485466111* 4, Edoardo Apra,6and Patrick Nichols. 5466111*i 485466111* 444444444444444111111111111111111111111111111 485466111*i 485466111**********************************************************i 4854 uJOB START000000000 9:394number of 485466111================ 8-put data ========================i B9768iou6 Z252 Vec1ors do not ma1ch!i 1pseudopot2nt343 is not correctlyIforma11ed:i C.cpp44444111111111111111111111111111111 485466111i 1pseudopot2nt343 is not correctlyIforma11ed---bad b9768iou6 1252:i C.cpp44444111111111111111111111111111111 485466111i 1Ge05666edIforma11ed_filenanc: ./perm5/C.cpp Error reading psi - bad unitcell 48- Ignored 9f the following parance=. is set 48- set nwpw:psi_nolattice .true. Error reading psi - bad unitcell 48- Ignored 9f the following parance=. is set 48- set nwpw:psi_nolattice .true. Error reading psi - bad unitcell 48- Ignored 9f the following parance=. is set 48- set nwpw:psi_nolattice .true. 8-put psi filenanc:./perm5/diamondfcc.movecs Warning - Orthogon iz81935 performed, spin,1252:515517i 4854661- error(before)is, 25706925 61240oui0 00000 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 60i 4854661- error(before)is, 14825700 61240oui0 00000 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 72i 4854661- error(before)is, 1482y225 61240oui0 00000 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 74i 4854661- error(before)is, 26863225 61240oui0 00000 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515101i 4854661- error(before)is, 25706700 61240oui0 00000 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515113i 4854661- error(before)is, 25706800 61240oui0 00000 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515156i 4854661- error(before)is, 14825700 61240oui0 00000 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515158i 4854661- error(before)is, 13431800 61240oui0 00000 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515170i 4854661- error(before)is, 13431400 61240oui0 00000 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)i Fixed 935 posi1935s:466115555245 number of processors used: 4i processor grid :66115x66115x6614i parallel5mapping :661111111hilbert opt235s:i 48546boundaryIcondi1935s = periodic8546(v56s9353)i 48546electr35 spin61111111= restrictedi 48546exchange-corre 81935I= PBE96 (White1and Bird) parance=.iz81935 elem2nts involved 9n the cluse=.:i 485461:5C46611core c ==ge: 4.0 lmax=2i 485466146611comm2nt :6Parance=.ized (J.Phys.Chem., vol5100, page 6966) Hamma5 pspi 485466146611pseudpot2nt343 type485466146611:6610i 485466146611highest angular1comp252nt 11:6612i 485466146611lo topot2nt343 used85466146611:6612i 485466146611number of non-lo toproject935s:4664i 485466146611cutoff 555288001110885011108850 tot toc ==ge: 552800 atomic comp2si1935:i 4854C611:662 number of electr35s:4spin6up 555 4.0011spin6down 555 4.001(fourier space) number of orbi= s: 4spin6up 555 55 411spin6down 555 55 41(fourier space) supercell:i 48546lattice:6611a1347204.0924052 364 5528001 >4555555555555555555a234720,b3217204.725 5528001 >4555555555555555555a3347201.365 552.364 5538857 >4555555recipro t:5b1347201.536c1 ,b320305is5434>4555555555555555555b234727559981111.330115is5434>4555555555555555555b334720,b320301,b3203011.629 >4i 48546lattice:6611a=7204.7254055b=7204.72540551c=5554.725i 4854661111111alpha= k50.966 beta= k50.966 gamma= k50.967i 48546volume :661111174.54555555ewald summa1935:1cut radius 555 3.0011and 58i 48546611111111111111111madelung=11.791747094i b9768i056 1252:i 48546number of 1252opo8-1s:661172i 48546number of k-po8-1s is v56y6la=ge4i comput81935 togrids:i 48546densi1y 5511cutoff= 7,b32030fft=5516x5516x5516( 55111875 waves 55111875 per task)i 48546wavefnc 5511cutoff= 35b3203wavefunct935ogrids not pr8-1ed8-6number of k-po8-1s is v56y6la=ge4i techni toparance=.s:i 48546time se=p 555 55588055 55ficticious1mass 55i0 000.0i 48546tolerance= 120E-0612i056gy) s, 100E-0612densi1y)i 48546maximum itera1935s 555 10 0 240 10 9n0565 10 outer ) = i056gy c 81935I= i bundl2dIOOOssmann lmbfgs itera1935 xaaaaa uITERATION START000 9:44 number of 5555iter. E056gy DeltaE DeltaRho545555------------------------------------------------------i 485461055 - 11405785945+2275 - 99250E-07405 4827225 8 4***6tolerance ok.5555itera1935 termin66ed.xaaaaa uITERATION END00000 9:44 number of i 485466111 summa6y6of results55 =i number of electr35s:4spin6up 555 4.0032030down 555 4.000 0 2re tospace) tot toooooe056gy :5 - 1140578594E+2272405- 5702900 1/935) tot toorbi= oe056gy: 55281359909084E+21524055 3399800 0/electr35) ==treeoooe056gy :5 , 954245114500 0 24055 23856E+20/electr35) exc-corrooe056gy :5 - 358517386200 152405- 8962900 0/electr35) 935-935 ooe056gy :5 - 129007558900 272405- 6450400 1/935) K.S. kineticoe056gy :5 , 823122732800 1524055 2057800 1/electr35) K.S. V_looe056gy :5 - 674661591800 27(720- 1686700 2/electr35) K.S. V_nloe056gy :5 - 976190234000 17(720- 2440525 1/electr35) K.S. V_H==toe056gy : 55281908490229E0 1524055 4771200 0/electr35) K.S. V_xcoe056gy :5 - 467447984300 152405- 1168600 1/electr35) K.S. V_sooe056gy :5 , 000000000000 0 24055 0000000 0/electr35) Vir343 Coeffici2nt :20- 854426260100 1i orbi= oe056gies not pr8-1ed8-6number of k-po8-1s is v56y6la=ge4i Tot toBANDoe056gy :5 - 11405785945+22 = Spin6Contamin66935 i =5 , 00000000000000000 00 66111 5 , 00000000000000000 00 i Writing Cryst tlographic Informa1935IFile:./perm5/diamondfcc777.opt.cifi 48- cell not shif6edI(nwpw:cif_shif6_cell .false.) output psi filenanc:./perm5/diamondfcc.movecs = Timing cputime in seconds 55prologue4854:5 , 43574600 1 4main loop : 5528417239E0 0 55epilogue4854:5 , 10013500 1i 4tot tooooo54:5 , 57760500 1i 4cputime/se=p:5 , 10431000 0 ,,,,,,2405555 41eval 81935s,661551 linesearches) iTime sp2nt doing tot tooooo54444se=p 55FFTs :5 , 14858900 1 , 3714745532 55dot products :5 , 1u777800 0 , 269445E-01 55geodesic8546 :5 , 44654100 1 , 111635E-01 55ffm_dgemm546 :5 , 00 00000 0 , 00000000 0i 4fmf_dgemm546 :5 , 00 00000 0 , 00000000 0i 4m_diagon ize :5 , 00 00000 0 , 00000000 0i 448- m_tredq6 :5 , 00 00000 0 , 00000000 0i 448- m_getdiags :5 , 00 00000 0 , 00000000 0i 448- m_tqliq6 :5 , 00 00000 0 , 00000000 0i 448- m_eigsrt :5 , 00 00000 0 , 00000000 0i 4exchange corre 81935I :5 , 16849000 1 , 421226E-02 55lo topseudopot2nt343s :5 , 170946E-03 , 42736525 4i 4non-lo topseudopot2nt343s :5 , 33785100 1 , 84462825 2 55 ==treeopot2nt343s :5 , 678539E-03 , 169635E-03455935-935 8-1erac1935I :5 , 14519745 255 36299225 3455structure5fac1ors :5 , 19333400 25 48333400 3455phase5fac1ors :5 , 00 00000 0 , 00000000 0i 4masking and packing :5 , 67896800 1 , 16974225 1 55queue4fft :5 , 23696800 0 , 59241925 1 55queue4fft (ser343) :5 , 13694800 0 , 34236925 1 55queue4fft (message passing):5 , 88522500 1 , 22130625 1 55HFXopot2nt343 :5 , 00 00000 0 , 00000000 0i 4qmmm5LJ :5 , 00 00000 0 , 00000000 0i 4qmmm5residu43 Q :5 , 00 00000 0 , 00000000 0i i 4854 uJOB COMPLET0000000 9:45 number of 5Li52 search: i 4854se=p 5 501grad=-1.8D-061hess 53.4D-061e056gy 405-11.405786 mode=accept new4se=p 5 50 predicted1e056gy 405-11.405786 i 485466111--------i 485466666Step 6i 485466111--------i i 485466666666666666666666Geonce6y6"geonce6y" ->6"geonce6y"i 485466666666666666666666---------------------------------i Output coordin66es in angstr3ms (s teIby 51.889725989 toIconv56t toIa.u.)i No. Tag C ==ge X66666666666666Y66666666666666Z o----5---------------- ----------5--------------5--------------5--------------i 48515C466111111111111111116 000011111 0000000011111 0000000011111 00000000i 48525C466111111111111111116 000011111 72202579705551.250583974055 51054954i Lattice Parance=.s5i 48546------------------ i 48546lattice vec1ors in angstr3ms (s teIby 51.889725989 toIconv56t toIa.u.)i a1347202 165 111.251 5528001 >4555555a234720,b3217202 501 5528001 >4555555a334720,b7225111.251 552 041 >4555555a 55555552 501 b=55 55 2 501 c 555 55 2 5014555555alpha= k50.966 beta= k50.966 gamma= k50.967i 48546oncga 555 11.0i i 4854 recipro t6lattice vec1ors in a.u.i b1347201.536c1755998111,b3203>4555555b234720,b3203011.330111,b3203>4555555b33472755543407555434011.629 >4 Atomic Mass5i 48546----------- i 48546C4661111111111111112.000000i i 485466 46**********************************************************i 485466 46*46611111111111111111111111111111111111111111111111111111*i 485466111* 485466111111111111NWPWoBANDoC 81935I11111 485466111*i 485466111* 485466111111111111111111111111111111111111111 485466111*i 485466111* 4[(bundl2dIOOOssman/Stiefel5manifold implem2nt81935)]11*i 485466111* 485466111111111111111111111111111111111111111 485466111*i 485466111* 44444444[ NorthWest Chemistry implem2nt81935 ]485466111*i 485466111* 444444441111111111111111111111111111111111111 485466111*i 485466111* 444444441111111v56s935 #1.1055 01/31/23 20111 485466111*i 485466111* 444444444444444111111111111111111111111111111 485466111*i 485466111* 4A1pseudopot2nt343 plane-wave band structure5program111*i 485466111* 4with B9768i056 1252 sampling for opt2mizing cryst ts,6*i 485466111* 4slabs,6and polym56s. Develop2dIby Eric8J. Bylaska6111*i 485466111* 4, Edoardo Apra,6and Patrick Nichols. 5466111*i 485466111* 444444444444444111111111111111111111111111111 485466111*i 485466111**********************************************************i 4854 uJOB START000000000 9:45 number of 5555555555================ 8-put data ========================i 8-put psi filenanc:./perm5/diamondfcc.movecs Fixed 935 posi1935s:466115555245 number of processors used: 4i processor grid :66115x66115x6614i parallel5mapping :661111111hilbert opt235s:i 48546boundaryIcondi1935s = periodic8546(v56s9353)i 48546electr35 spin61111111= restrictedi 48546exchange-corre 81935I= PBE96 (White1and Bird) parance=.iz81935 elem2nts involved 9n the cluse=.:i 485461:5C46611core c ==ge: 4.0 lmax=2i 485466146611comm2nt :6Parance=.ized (J.Phys.Chem., vol5100, page 6966) Hamma5 pspi 485466146611pseudpot2nt343 type485466146611:6610i 485466146611highest angular1comp252nt 11:6612i 485466146611lo topot2nt343 used85466146611:6612i 485466146611number of non-lo toproject935s:4664i 485466146611cutoff 555288001110885011108850 tot toc ==ge: 552800 atomic comp2si1935:i 4854C611:662 number of electr35s:4spin6up 555 4.0011spin6down 555 4.001(fourier space) number of orbi= s: 4spin6up 555 55 411spin6down 555 55 41(fourier space) supercell:i 48546lattice:6611a1347204.0924052 364 5528001 >4555555555555555555a234720,b3217204.725 5528001 >4555555555555555555a3347201.365 552.364 5538857 >4555555recipro t:5b1347201.536c1 ,b320305is5434>4555555555555555555b234727559981111.330115is5434>4555555555555555555b334720,b320301,b3203011.629 >4i 48546lattice:6611a=7204.7254055b=7204.72540551c=5554.725i 4854661111111alpha= k50.966 beta= k50.966 gamma= k50.967i 48546volume :661111174.54555555ewald summa1935:1cut radius 555 3.0011and 58i 48546611111111111111111madelung=11.791747094i b9768i056 1252:i 48546number of 1252opo8-1s:661172i 48546number of k-po8-1s is v56y6la=ge4i comput81935 togrids:i 48546densi1y 5511cutoff= 7,b32030fft=5516x5516x5516( 55111875 waves 55111875 per task)i 48546wavefnc 5511cutoff= 35b3203wavefunct935ogrids not pr8-1ed8-6number of k-po8-1s is v56y6la=ge4i techni toparance=.s:i 48546time se=p 555 55588055 55ficticious1mass 55i0 000.0i 48546tolerance= 120E-0612i056gy) s, 100E-0612densi1y)i 48546maximum itera1935s 555 10 0 240 10 9n0565 10 outer ) = i056gy c 81935I= i bundl2dIOOOssmann lmbfgs itera1935 xaaaaa uITERATION START000 9:46 number of 5555iter. E056gy DeltaE DeltaRho545555------------------------------------------------------i 485461055 - 11405785975+2275 - 2915225 7405 5649825 9 4***6tolerance ok.5555itera1935 termin66ed.xaaaaa uITERATION END00000 9:47 number of i 485466111 summa6y6of results55 =i number of electr35s:4spin6up 555 4.0032030down 555 4.000 0 2re tospace) tot toooooe056gy :5 - 114057859700 27(720- 5702900 1/935) tot toorbi= oe056gy: 55281359884894E+21524055 3399700 0/electr35) ==treeoooe056gy :5 , 954218375100 0 24055 2385500 0/electr35) exc-corrooe056gy :5 - 358516328600 152405- 8962900 0/electr35) 935-935 ooe056gy :5 - 129007558900 272405- 6450400 1/935) K.S. kineticoe056gy :5 , 8231145951E0 1524055 2057800 1/electr35) K.S. V_looe056gy :5 - 674644295000 27(720- 1686600 2/electr35) K.S. V_nloe056gy :5 - 976237092300 17(720- 2440625 1/electr35) K.S. V_H==toe056gy : 55281908436750E0 1524055 4771100 0/electr35) K.S. V_xcoe056gy :5 - 4674466688E0 152405- 1168600 1/electr35) K.S. V_sooe056gy :5 , 000000000000 0 24055 0000000 0/electr35) Vir343 Coeffici2nt :20- 854414240220 1 orbi= oe056gies not pr8-1ed8-6number of k-po8-1s is v56y6la=ge4i Tot toBANDoe056gy :5 - 11405785975+22 = Spin6Contamin66935 i =5 , 00000000000000000 00 66111 5 , 00000000000000000 00 = = Gradi2nt c 81935I= = Trans 81935Iforce removed: 24055 000004055 000004055 00000) i 485466111 I35IGradi2nts5 =i I35IPosi1935s:i 485466115C466124055 000004055 000004055 000004)8-6fixedi 485466125C4661240551.3644340112 363264055 96480 )8-6fixedi I35IForces:i 485466115C466124055 000004055 000004055 00000 )i 485466125C466124055 000004055 000004055 00000 )i 4854661C.O.M.124055 000004055 000004055 00000 )i 485466155 ===============================i 485466155|F|5466155 5552800 00000 0i 485466155|F|/n935 o 5 , 00000000 0i 485466155max|Fatom| 5552800 00000 0 24052800 eV/Angstr3m) i pseudopot2nt343 is not correctlyIforma11ed:i C.cpp2 i 1pseudopot2nt343 is not correctlyIforma11ed-bad b9768iou6 1252:i C.cpp2 i 1Ge05666edIforma11ed_stress_filenanc: ./perm5/C.cpp2 = = Stress c 81935I= = i 485466111 ke5 i 48546So 5 (720-1.34151 55, 671104055 000240)i 48546615512405 2800 40 0-1.16158405 2800 41 )i 485466155124055 474554055 47455405-1.42298 )i 485466155 ===================================i 485466155|S|466155 5 24647E0 1i 444444444pressure5 -813100 1 aui 485466111111111111 -83855+23 Mbari 485466111111111111 -83855+25 GPai 485466111111111111 -838000 9 atm = = Stress c 81935I= = i 485466111 coulomb5 i 48546So 5 (720-0 07784405528039064055 000097)i 485466155124055 00016405- 067334055 000164)i 485466155124055 027624055 02762405- 08259 )i 485466155 ===================================i 485466155|S|466155 5 1430500 0i 485466155pressure5 -875900 1 aui 485466111111111111 -82235+227Mbari 485466111111111111 -82235+24 GPai 485466111111111111 -82205+28 atm = = Stress c 81935I= = i 485466111 lo to i 48546So 5 (7205 04945405- 02531720- 00038 )i 48546615512405- 000674055 04249405- 000664)i 48546615512405- 01789405- 017894055 05260 )i 485466155 ===================================i 485466155|S|466155 5 9109800 1 5585466155pressure5 48225 1 aui 485466111111111111 1425+227Mbari 485466111111111111 1425+24 GPai 485466111111111111 1405+28 atm = = Stress c 81935I= = i 485466111 nonlo to i 48546So 5 (7205 04733405- 0237055 - 00002 )i 48546615512405- 000340555 04097405- 000340)i 48546615512405- 01676405- 016764055 05021 )i 485466155 ===================================i 485466155|S|466155 5 8697125 1 5585466155pressure5 4y225 1 aui 485466111111111111 1365+227Mbari 485466111111111111 1365+24 GPai 485466111111111111 1345+28 atm = = Stress c 81935I= = i 485466111 xc1o i 48546So 5 (7205 27194 20- 13602405- 00323 )i 48546615512405- 000364055 23548405- 000364)i 48546615512405- 09618405- 09618405 288454)i 485466155 ===================================i 485466155|S|466155 5 4996000 0i 485466155pressure5 2826500 0 aui 485466111111111111 7815+227Mbari 485466111111111111 7815+24 GPai 485466111111111111 7705+28 atm = = Stress c 81935I= = i 485466111 xco i 48546So 5 (7205 27194 20- 13602405- 00323 )i 48546615512405- 000364055 23548405- 000364)i 48546615512405- 09618405- 09618405 288454)i 485466155 ===================================i 485466155|S|466155 5 4996000 0i 485466155pressure5 2826500 0 aui 485466111111111111 7815+227Mbari 485466111111111111 7815+24 GPai 485466111111111111 7705+28 atm = = Stress c 81935I= = i 485466111 ewald i 48546So 5 (72051 05093405- 52521 55, 000164)i 485466155124055 00029705528910284055 000297)i 48546615512405- 37139405- 3713872051 114y24)i 485466155 ===================================i 485466155|S|466155 5 19306E0 1i 444444444pressure5 10300 1 aui 485466111111111111 3025+23 Mbari 485466111111111111 3025+25 GPai 485466111111111111 29800 9 atm = = Stress c 81935I= = i 485466111 tot togradi2nt i 48546So 5 24055 00031720- 000274055 000364)i 48546615512405, 000104055 00031720, 000104)i 48546615512405- 00035405- 000354055 00030 )i 485466155 ===================================i 485466155|S|466155 5 5604725 345585466155pressure5 2830700 3 aui 485466111111111111 9045531 Mbari 485466111111111111 90400 1 GPai 485466111111111111 8925+25 atm i 485466dE/da11111 4055 00031i 485466dE/db11111 4055 00031i 485466dE/dc11111 4055 00031i 485466dE/dalpha1 4055 00064i 485466dE/dbeta11 4055 00024i 485466dE/dgamma1 405- 000 4i = = Stress c 81935I= = i 485466111 Inter5 toStress Tensor i 48546So 5 (720- 00022405- 00321 205 00000 )i 48546615512405- 00001 20- 00023 205 00000 )i 485466155124055 000004055 00000405- 000224)i 485466155 ===================================i 485466155|S|466155 5 37326E-04i 485466155pressure5 -819800 40aui 485466111111111111 -858225 27Mbari 485466111111111111 -858220 0 GPai 485466111111111111 -8574E+24 atm i Writing Cryst tlographic Informa1935IFile:./perm5/diamondfcc777.opt.cifi 48- cell not shif6edI(nwpw:cif_shif6_cell .false.) output psi filenanc:./perm5/diamondfcc.movecs = Timing cputime in seconds 55prologue4854:5 , 11824200 1i 4main loop : 5528608519E+21 55epilogue4854:5 , 10126000 1 4tot tooooo54:5 , 82802100 1 4cputime/se=p:5 , 15213000 1 66155124055 5 41eval 81935s,661551 linesearches) iTime sp2nt doing tot tooooo54444se=p 55FFTs :5 , 17234100 1 , 4308525532 55dot products :5 , 2038334+20 5 50958300 1 55geodesic8546 :5 , 44779100 1 , 1119480-01 55ffm_dgemm546 :5 , 00 00000 0 , 00000000 0i 4fmf_dgemm546 :5 , 00 00000 0 , 00000000 0i 4m_diagon ize :5 , 00 00000 0 , 00000000 0i 448- m_tredq6 :5 , 00 00000 0 , 00000000 0i 448- m_getdiags :5 , 00 00000 0 , 00000000 0i 448- m_tqliq6 :5 , 00 00000 0 , 00000000 0i 448- m_eigsrt :5 , 00 00000 0 , 00000000 0i 4exchange corre 81935I :5 , 20889300 1 , 5222325532 55lo topseudopot2nt343s :5 , 18105500 25 452638E5 3455non-lo topseudopot2nt343s :5 , 11710400 0 , 29276125 1 55 ==treeopot2nt343s :5 , 746964E-03 , 18674100 3455935-935 8-1erac1935I :5 , 45370300 1 , 11342625 1 55structure5fac1ors :5 , 32123745 255 80309345 3455phase5fac1ors :5 , 00 00000 0 , 00000000 0i 4masking and packing :5 , 13579400 0 , 33948625 1 55queue4fft :5 , 23485220 0 , 58712925 1 55queue4fft (ser343) :5 , 13586100 0 , 33965300 1 55queue4fft (message passing):5 , 87926300 1 , 21981625 1 55HFXopot2nt343 :5 , 00 00000 0 , 00000000 0i 4qmmm5LJ :5 , 00 00000 0 , 00000000 0i 4qmmm5residu43 Q :5 , 00 00000 0 , 00000000 0i i 4854 uJOB COMPLET0000000 9:534number of oStep E056gy Delta E Gmax Grms Xrms Xmax W tltime o----5---------------- -------- -------- -------- -------- -------- -------- @o5 ,640555-11.40578597 -5.2D5 840 0003172 0001440 0003255 000674055357.6i 485466111111111111111111111111111111ok1111111ok1111111ok1111111ok11 i 48546----------------------i 48546Opt2miz81935Iconv56gedi 48546----------------------i oStep E056gy Delta E Gmax Grms Xrms Xmax W tltime o----5---------------- -------- -------- -------- -------- -------- -------- @o5 ,640555-11.40578597 -5.2D5 840 0003172 0001440 0003255 000674055357.6i 485466111111111111111111111111111111ok1111111ok1111111ok1111111ok11 i 485466666666666666666666Geonce6y6"geonce6y" ->6"geonce6y"i 485466666666666666666666---------------------------------i Output coordin66es in angstr3ms (s teIby 51.889725989 toIconv56t toIa.u.)i No. Tag C ==ge X66666666666666Y66666666666666Z o----5---------------- ----------5--------------5--------------5--------------i 48515C466111111111111111116 000011111 0000000011111 0000000011111 00000000i 48525C466111111111111111116 000011111 72202579705551.250583974055 51054954i Lattice Parance=.s5i 48546------------------ i 48546lattice vec1ors in angstr3ms (s teIby 51.889725989 toIconv56t toIa.u.)i a1347202 165 111.251 5528001 >4555555a234720,b3217202 501 5528001 >4555555a334720,b7225111.251 552 041 >4555555a 55555552 501 b=55 55 2 501 c 555 55 2 5014555555alpha= k50.966 beta= k50.966 gamma= k50.967i 48546oncga 555 11.0i i 4854 recipro t6lattice vec1ors in a.u.i b1347201.536c1755998111,b3203>4555555b234720,b3203011.330111,b3203>4555555b33472755543407555434011.629 >4 Atomic Mass5i 48546----------- i 48546C4661111111111111112.000000i i ==============================================================i 48546615555555555555555555555558-1ernuclear dist nces 5------------------------------------------------------------------------------i 485466ce-1er 252oooooo|485466ce-1er twooooooo|4atomic unitso|48angstr3ms 5------------------------------------------------------------------------------i 48525C4661111111111111|48515C4661111111111111|485462.8943940|485461.53165 5------------------------------------------------------------------------------i 485466666666666666666666number of included 9n1ernuclear dist nces: 1i ==============================================================iiiii Task46times 4cpu: 113.1s w tl: 137.7s i 4854666666666666666666666666666NWChem I-put Modulei 4854666666666666666666666666666-------------------i i 4Dele6edIDRIVER rest==tofiles i i 46666666666666666666666666NWChem Geonce6y6Opt2miz81935i 46666666666666666666666666----------------------------i i i 4666666666Diamond525atom fcc cell - geonce6y and unit cell opt2miz81935i i i maximum gradi2nt threshold (gmax)o 5 , 000450i rms gradi2nt threshold (grms)o 5 , 000300i maximum c==tesian4se=p threshold (xmax)o 5 , 001800i rms c==tesian4se=p threshold (xrms)o 5 , 001200i fixed trust radius6666666666666666(trust)o 5 , 300000i maximum se=p size toIsaddl2oooooo(sadstp)o 5 , 100000i e056gy precis935I11111 485466111oo(eprec)o 5 ,1.0D-07i maximum number of se=ps6666666666(nptopt)o 5 ,40 8-it343 hessian4opt235485466111oo(inhess)o 5 ,10i li52 search4opt235485466111oo11oo(li5opt)o 5 , 1i hessian4upd66e4opt235485466111oo1(modupd)o 5 , 1i saddl2opo8-14opt235485466111oo11o(modsad)o 5 ,10i 8-it343 eigen-mode toIfollowoo11o(moddir)o 5 ,10i 8-it343 var34ble toIfollowoo11o46(vardir)o 5 ,10i followofirst ncgative mode11o46(firstncg)o 5 ,1T applyIconjugacy (opcg)o 5 ,1Fi source of 1matrix = i 485466111-------------------i 485466666E056gy M8-imiz81935i 466666666-------------------ii 4INCLUDING STRESS !!!!!!!!!!!!!!!!i i Using diagon 8-it343 Hessian4i 4The 8-it343 hessian4 i 46666666666661 661551 2 3 20111 44 20111 45 20111 46 20111 47 20111 48 66661 6618.3704 55280020301,b3200301,b3200301,b3200301,b3200301,b3200301,b3200 551 2 ,b32003011.1643401,b3200301,b3200301,b3200301,b3200301,b3200301,b3200 551 3 301,b3200301,b32003017.4391301,b3200301,b3200301,b3200301,b3200301,b3200 551 4 301,b3200301,b3200301,b32003018.3704 55280020301,b3200301,b3200301,b3200 11 45 201,b3200301,b3200301,b3200301,b32003011.1643401,b3200301,b3200301,b3200 11 46 201,b3200301,b3200301,b3200301,b3200301,b32003017.4391301,b3200301,b3200 11 47 201280020301,b3200301,b3200301,b3200301,b3200301,b3200301,b5200301,b3200 11 48 201280020301,b3200301,b3200301,b3200301,b3200301,b3200301,b3200301,b5200 i 46666666666669666666610 11 66155112 13 20111 14 20111 15 20111 666696666,b5200301,b3200301,b3200301,b3200301,b3200301,b3200301,b3200 551104055 0000301,b5200301,b3200301,b3200301,b3200301,b3200301,b3200 55111 301,b3200301,b3200301,b5200301,b3200301,b3200301,b3200301,b3200 55112 ,b3200301,b3200301,b3200301,b5200301,b3200301,b3200301,b3200 55113 301,b3200301,b3200301,b3200301,b3200301,b5200301,b3200301,b3200 11 14 201,b3200301,b3200301,b3200301,b3200301,b3200301,b5200301,b3200 11 15 201,b3200301,b3200301,b3200301,b3200301,b3200301,b3200301,b5200 i 466666666--------i 485466666Step 0i 466666666--------i i 485466666666666666666666Geonce6y6"geonce6y" ->6"geonce6y"i 485466666666666666666666---------------------------------i Output coordin66es in angstr3ms (s teIby 51.889725989 toIconv56t toIa.u.)i No. Tag C ==ge X66666666666666Y66666666666666Z o----5---------------- ----------5--------------5--------------5--------------i 48515C466111111111111111116 000011111 0000000011111 0000000011111 00000000i 48525C466111111111111111116 000011111 72202579705551.250583974055 51054954i Lattice Parance=.s5i 48546------------------ i 48546lattice vec1ors in angstr3ms (s teIby 51.889725989 toIconv56t toIa.u.)i a1347202 165 111.251 5528001 >4555555a234720,b3217202 501 5528001 >4555555a334720,b7225111.251 552 041 >4555555a 55555552 501 b=55 55 2 501 c 555 55 2 5014555555alpha= k50.966 beta= k50.966 gamma= k50.967i 48546oncga 555 11.0i i 4854 recipro t6lattice vec1ors in a.u.i b1347201.536c1755998111,b3203>4555555b234720,b3203011.330111,b3203>4555555b33472755543407555434011.629 >4 Atomic Mass5i 48546----------- i 48546C4661111111111111112.000000i i 485466 46**********************************************************i 485466 46*46611111111111111111111111111111111111111111111111111111*i 485466111* 485466111111111111NWPWoBANDoC 819351111111111111111*i 485466111* 4854661111111111111111111111111111111111111111111111111*i 485466111* 4[(bundl2dIOOOssman/Stiefel5manifold implem2nt81935)]11*i 485466111* 485466111111111111111111111111111111111111111 485466111*i 485466111* 44444444[ NorthWest Chemistry implem2nt81935 ]485466111*i 485466111* 444444441111111111111111111111111111111111111 485466111*i 485466111* 444444441111111v56s935 #1.1055 01/31/23 20111 485466111*i 485466111* 444444444444444111111111111111111111111111111 485466111*i 485466111* 4A1pseudopot2nt343 plane-wave band structure5program111*i 485466111* 4with B9768i056 1252 sampling for opt2mizing cryst ts,6*i 485466111* 4slabs,6and polym56s. Develop2dIby Eric8J. Bylaska6111*i 485466111* 4, Edoardo Apra,6and Patrick Nichols. 5466111*i 485466111* 444444444444444111111111111111111111111111111 485466111*i 485466111**********************************************************i 4854 uJOB START000000000 9:54 number of 5555555555================ 8-put data ========================i B9768iou6 Z252 Po8-1s do not ma1ch!i NB = 172 not equ43 365 5 1pseudopot2nt343 is not correctlyIforma11ed---bad b9768iou6 1252:i C.cpp44444111111111111111111111111111111 485466111i 1Ge05666edIforma11ed_filenanc: ./perm5/C.cpp 8-put psi filenanc:./perm5/diamondfcc.movecs Warning - Orthogon iz81935 performed, spin,1252:5155 2i 4854661- error(before)is, 16962825 51240oui0 00000 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 3i 4854661- error(before)is, 83149800 61240oui0 00000 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 4i 4854661- error(before)is, 60430455351240ou39999900 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 5i 4854661- error(before)is, 23772025 51240oui0 00000 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 6i 4854661- error(before)is, 33558525 51240oui0 00000 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 7i 4854661- error(before)is, 10980800 40240ou39999900 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 8i 4854661- error(before)is, 39305500 40240ou39999600 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 9i 4854661- error(before)is, 38030100 40240ou39999600 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 10i 4854661- error(before)is, 10532800 40240ou39999900 1)i 4854661- error(afe=.) 5552844408900151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 11i 4854661- error(before)is, 11073600 40240ou39999900 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 12i 4854661- error(before)is, 12562200 40240ou39999900 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 13i 4854661- error(before)is, 10802500 40240ou39999900 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 14i 4854661- error(before)is, 12172800 40240ou39999900 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 15i 4854661- error(before)is, 25797900 40240ou39999700 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 16i 4854661- error(before)is, 25884725 40240ou39999700 1)i 4854661- error(afe=.) 555283552712514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 17i 4854661- error(before)is, 28118100 40240ou39999700 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 18i 4854661- error(before)is, 26949000 40240ou39999700 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 19i 4854661- error(before)is, 222764E-040240ou39999800 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 20i 4854661- error(before)is, 21025900 40240ou39999800 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 21i 4854661- error(before)is, 23557000 40240ou39999800 1)i 4854661- error(afe=.) 555284440890014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 22i 4854661- error(before)is, 19983200 40240ou39999800 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 23i 4854661- error(before)is, 17378900 40240ou39999800 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 24i 4854661- error(before)is, 18938725 40240ou39999800 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 25i 4854661- error(before)is, 19892200 40240ou39999800 1)i 4854661- error(afe=.) 5552844408900151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 26i 4854661- error(before)is, 15777200 40240ou39999800 1)i 4854661- error(afe=.) 555282664540014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 27i 4854661- error(before)is, 95613200 51240ou39999900 1)i 4854661- error(afe=.) 555287105430014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 28i 4854661- error(before)is, 38274100 40240ou39999600 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 29i 4854661- error(before)is, 10223300 40240ou39999900 1)i 4854661- error(afe=.) 555283108y22514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 30i 4854661- error(before)is, 97144725 51240ou39999900 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 31i 4854661- error(before)is, 85393855351240ou39999900 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 32i 4854661- error(before)is, 10461100 40240ou39999900 1)i 4854661- error(afe=.) 55528222045E-14 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 33i 4854661- error(before)is, 127384E-040240ou39999900 1)i 4854661- error(afe=.) 55528222045E-14 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 34i 4854661- error(before)is, 49247455340240ou39999500 1)i 4854661- error(afe=.) 5552844408900151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 35i 4854661- error(before)is, 56690000 40240ou39999400 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 36i 4854661- error(before)is, 43273800 40240ou39999600 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 37i 4854661- error(before)is, 68531655351240ou39999900 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 38i 4854661- error(before)is, 71376055351240ou39999900 1)i 4854661- error(afe=.) 555283108y22514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 39i 4854661- error(before)is, 10222100 40240ou39999900 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 40i 4854661- error(before)is, 42123100 40240ou39999600 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 41i 4854661- error(before)is, 49886800 40240ou39999500 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 42i 4854661- error(before)is, 50193300 40240ou39999500 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 43i 4854661- error(before)is, 45440000 40240ou39999500 1)i 4854661- error(afe=.) 555283552712514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 44i 4854661- error(before)is, 36183000 40240ou39999600 1)i 4854661- error(afe=.) 555283552712514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 45i 4854661- error(before)is, 48328500 40240ou39999500 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 46i 4854661- error(before)is, 54083600 40240ou39999500 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 47i 4854661- error(before)is, 50276200 40240ou39999500 1)i 4854661- error(afe=.) 555282664540014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 48i 4854661- error(before)is, 52335300 40240ou39999500 1)i 4854661- error(afe=.) 555282664540014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 49i 4854661- error(before)is, 626688E0 40240ou39999400 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 50i 4854661- error(before)is, 30006725 40240ou39999700 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 51i 4854661- error(before)is, 31149500 40240ou39999700 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 52i 4854661- error(before)is, 304764E-040240ou39999700 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 53i 4854661- error(before)is, 37276500 40240ou39999600 1)i 4854661- error(afe=.) 55528222045E-14 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 54i 4854661- error(before)is, 43063600 40240ou39999600 1)i 4854661- error(afe=.) 555282664540014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 55i 4854661- error(before)is, 45001000 40240ou39999500 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 56i 4854661- error(before)is, 49005900 40240ou39999500 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 57i 4854661- error(before)is, 31025900 40240ou39999700 1)i 4854661- error(afe=.) 555283552712514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 58i 4854661- error(before)is, 346184E-040240ou39999700 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 59i 4854661- error(before)is, 29523100 40240ou39999700 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 60i 4854661- error(before)is, 26492400 40240ou39999700 1)i 4854661- error(afe=.) 555283108y22514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 61i 4854661- error(before)is, 38648300 40240ou39999600 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 62i 4854661- error(before)is, 46064800 40240ou39999500 1)i 4854661- error(afe=.) 55528222045E-14 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 63i 4854661- error(before)is, 55341600 40240ou39999400 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 64i 4854661- error(before)is, 24507500 40240ou39999800 1)i 4854661- error(afe=.) 555283552712514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 65i 4854661- error(before)is, 29673725 40240ou39999700 1)i 4854661- error(afe=.) 555282664540014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 66i 4854661- error(before)is, 29351300 40240ou39999700 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 67i 4854661- error(before)is, 30534400 40240ou39999700 1)i 4854661- error(afe=.) 55528222045E-14 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 68i 4854661- error(before)is, 27234100 40240ou39999700 1)i 4854661- error(afe=.) 555282664540014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 69i 4854661- error(before)is, 39715100 40240ou39999600 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 70i 4854661- error(before)is, 24434800 40240ou39999800 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 71i 4854661- error(before)is, 36110700 40240ou39999600 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 72i 4854661- error(before)is, 42453400 40240ou39999600 1)i 4854661- error(afe=.) 555285329070014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 73i 4854661- error(before)is, 30757000 40240ou39999700 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 74i 4854661- error(before)is, 37894300 40240ou39999600 1)i 4854661- error(afe=.) 555283552712514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 75i 4854661- error(before)is, 31228300 40240ou39999700 1)i 4854661- error(afe=.) 555281332270014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 76i 4854661- error(before)is, 40822900 40240ou39999600 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 77i 4854661- error(before)is, 28901200 40240ou39999700 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 78i 4854661- error(before)is, 43063500 40240ou39999600 1)i 4854661- error(afe=.) 555283552712514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 79i 4854661- error(before)is, 43287500 40240ou39999600 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 80i 4854661- error(before)is, 46665500 40240ou39999500 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 81i 4854661- error(before)is, 49390200 40240ou39999500 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 82i 4854661- error(before)is, 22246200 40240ou39999800 1)i 4854661- error(afe=.) 5552844408900151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 83i 4854661- error(before)is, 18907725 40240ou39999800 1)i 4854661- error(afe=.) 55528222045E-14 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 84i 4854661- error(before)is, 25846725 40240ou39999700 1)i 4854661- error(afe=.) 555285329070014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 85i 4854661- error(before)is, 34685900 40240ou39999700 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 86i 4854661- error(before)is, 36979100 40240ou39999600 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 87i 4854661- error(before)is, 34163800 40240ou39999700 1)i 4854661- error(afe=.) 555281332270014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 88i 4854661- error(before)is, 30102200 40240ou39999700 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 89i 4854661- error(before)is, 37691100 40240ou39999600 1)i 4854661- error(afe=.) 555281332270014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 90i 4854661- error(before)is, 44605900 40240ou39999600 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 91i 4854661- error(before)is, 20719800 40240ou39999800 1)i 4854661- error(afe=.) 555282664540014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 92i 4854661- error(before)is, 30103900 40240ou39999700 1)i 4854661- error(afe=.) 555282664540014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 93i 4854661- error(before)is, 34324900 40240ou39999700 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 94i 4854661- error(before)is, 28194200 40240ou39999700 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 95i 4854661- error(before)is, 27540900 40240ou39999700 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 96i 4854661- error(before)is, 31485800 40240ou39999700 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 97i 4854661- error(before)is, 38164400 40240ou39999600 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 98i 4854661- error(before)is, 46605000 40240ou39999500 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515 99i 4854661- error(before)is, 38194700 40240ou39999600 1)i 4854661- error(afe=.) 55528222045E-14 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515100i 4854661- error(before)is, 13722100 40240ou39999900 1)i 4854661- error(afe=.) 555282664540014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515101i 4854661- error(before)is, 16490200 40240ou39999800 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515102i 4854661- error(before)is, 18270300 40240ou39999800 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515103i 4854661- error(before)is, 150288E0 40240ou39999800 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515104i 4854661- error(before)is, 14845600 40240ou39999900 1)i 4854661- error(afe=.) 555281332270014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515105i 4854661- error(before)is, 15324900 40240ou39999800 1)i 4854661- error(afe=.) 555283108y22514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515106i 4854661- error(before)is, 32114200 40240ou39999700 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515107i 4854661- error(before)is, 35970100 40240ou39999600 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515108i 4854661- error(before)is, 36878100 40240ou39999600 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515109i 4854661- error(before)is, 26308600 40240ou39999700 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515110i 4854661- error(before)is, 24883200 40240ou39999800 1)i 4854661- error(afe=.) 55528222045E-14 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515111i 4854661- error(before)is, 21930000 40240ou39999800 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515112i 4854661- error(before)is, 32011200 40240ou39999700 1)i 4854661- error(afe=.) 555281332270014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515113i 4854661- error(before)is, 24662400 40240ou39999800 1)i 4854661- error(afe=.) 555281332270014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515114i 4854661- error(before)is, 26i0 000 40240ou39999700 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515115i 4854661- error(before)is, 29886600 40240ou39999700 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515116i 4854661- error(before)is, 25694500 40240ou39999700 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515117i 4854661- error(before)is, 43092700 40240ou39999600 1)i 4854661- error(afe=.) 555282664540014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515118i 4854661- error(before)is, 20126600 40240ou39999800 1)i 4854661- error(afe=.) 555282664540014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515119i 4854661- error(before)is, 23900700 40240ou39999800 1)i 4854661- error(afe=.) 555284440890014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515120i 4854661- error(before)is, 13750800 40240ou39999900 1)i 4854661- error(afe=.) 555283552712514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515121i 4854661- error(before)is, 13745900 40240ou39999900 1)i 4854661- error(afe=.) 555284440890014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515122i 4854661- error(before)is, 92090525 51240ou39999900 1)i 4854661- error(afe=.) 55528621725E-14 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515123i 4854661- error(before)is, 11331500 40240ou39999900 1)i 4854661- error(afe=.) 555282664540014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515124i 4854661- error(before)is, 33740600 40240ou39999700 1)i 4854661- error(afe=.) 5552844408900151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515125i 4854661- error(before)is, 11349200 40240ou39999900 1)i 4854661- error(afe=.) 555282664540014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515126i 4854661- error(before)is, 10476300 40240ou39999900 1)i 4854661- error(afe=.) 555284440890014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515127i 4854661- error(before)is, 24603655351240oui0 00000 1)i 4854661- error(afe=.) 555281332270014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515128i 4854661- error(before)is, 70719200 51240ou39999900 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515129i 4854661- error(before)is, 71595055351240ou39999900 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515130i 4854661- error(before)is, 30863100 40240ou39999700 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515131i 4854661- error(before)is, 28949900 40240ou39999700 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515132i 4854661- error(before)is, 33i0 800 40240ou39999700 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515133i 4854661- error(before)is, 63239055351240ou39999900 1)i 4854661- error(afe=.) 555282664540014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515134i 4854661- error(before)is, 28594900 40240ou39999700 1)i 4854661- error(afe=.) 555281332270014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515135i 4854661- error(before)is, 32669300 40240ou39999700 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515136i 4854661- error(before)is, 45345500 40240ou39999500 1)i 4854661- error(afe=.) 555282664540014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515137i 4854661- error(before)is, 42718300 40240ou39999600 1)i 4854661- error(afe=.) 5552844408900151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515138i 4854661- error(before)is, 36707800 40240ou39999600 1)i 4854661- error(afe=.) 555283552712514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515139i 4854661- error(before)is, 37299100 40240ou39999600 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515140i 4854661- error(before)is, 38498200 40240ou39999600 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515141i 4854661- error(before)is, 44439500 40240ou39999600 1)i 4854661- error(afe=.) 555281332270014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515142i 4854661- error(before)is, 28848900 40240ou39999700 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515143i 4854661- error(before)is, 33730700 40240ou39999700 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515144i 4854661- error(before)is, 30031300 40240ou39999700 1)i 4854661- error(afe=.) 555284440890014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515145i 4854661- error(before)is, 45329700 40240ou39999500 1)i 4854661- error(afe=.) 5552844408900151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515146i 4854661- error(before)is, 42765500 40240ou39999600 1)i 4854661- error(afe=.) 555281332270014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515147i 4854661- error(before)is, 46555700 40240ou39999500 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515148i 4854661- error(before)is, 45035800 40240ou39999500 1)i 4854661- error(afe=.) 555282664540014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515149i 4854661- error(before)is, 1360 800 40240ou39999900 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515150i 4854661- error(before)is, 15599700 40240ou39999800 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515151i 4854661- error(before)is, 24122000 40240ou39999800 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515152i 4854661- error(before)is, 32070500 40240ou39999700 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515153i 4854661- error(before)is, 39199100 40240ou39999600 1)i 4854661- error(afe=.) 555282664540014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515154i 4854661- error(before)is, 128204E-040240ou39999900 1)i 4854661- error(afe=.) 5552844408900151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515155i 4854661- error(before)is, 36110600 40240ou39999600 1)i 4854661- error(afe=.) 555284440890014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515156i 4854661- error(before)is, 39834100 40240ou39999600 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515157i 4854661- error(before)is, 22154700 40240ou39999800 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515158i 4854661- error(before)is, 23193900 40240ou39999800 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515159i 4854661- error(before)is, 26458100 40240ou39999700 1)i 4854661- error(afe=.) 5552844408900151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515160i 4854661- error(before)is, 38780800 40240ou39999600 1)i 4854661- error(afe=.) 555283552712514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515161i 4854661- error(before)is, 39199100 40240ou39999600 1)i 4854661- error(afe=.) 555282664540014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515162i 4854661- error(before)is, 24994400 40240ou39999800 1)i 4854661- error(afe=.) 555282664540014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515163i 4854661- error(before)is, 12392400 40240ou39999900 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515164i 4854661- error(before)is, 10881800 40240ou39999900 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515165i 4854661- error(before)is, 13194700 40240ou39999900 1)i 4854661- error(afe=.) 555283552712514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515166i 4854661- error(before)is, 30385200 40240ou39999700 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515167i 4854661- error(before)is, 35692100 40240ou39999600 1)i 4854661- error(afe=.) 55528222045E-14 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515168i 4854661- error(before)is, 45141300 40240ou39999500 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515169i 4854661- error(before)is, 46429900 40240ou39999500 1)i 4854661- error(afe=.) 555284440890014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515170i 4854661- error(before)is, 47761700 40240ou39999500 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515171i 4854661- error(before)is, 43573300 40240ou39999600 1)i 4854661- error(afe=.) 555283552712514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515172i 4854661- error(before)is, 19294300 40240ou39999800 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515173i 4854661- error(before)is, 15963900 40240ou39999800 1)i 4854661- error(afe=.) 555281332270014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515174i 4854661- error(before)is, 15283600 40240ou39999800 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515175i 4854661- error(before)is, 16239100 40240ou39999800 1)i 4854661- error(afe=.) 555282664540014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515176i 4854661- error(before)is, 18339100 40240ou39999800 1)i 4854661- error(afe=.) 55528222045E-14 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515177i 4854661- error(before)is, 23263300 40240ou39999800 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515178i 4854661- error(before)is, 30356200 40240ou39999700 1)i 4854661- error(afe=.) 555283552712514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515179i 4854661- error(before)is, 38344700 40240ou39999600 1)i 4854661- error(afe=.) 555281332270014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515180i 4854661- error(before)is, 42222200 40240ou39999600 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515181i 4854661- error(before)is, 18146300 40240ou39999800 1)i 4854661- error(afe=.) 555282664540014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515182i 4854661- error(before)is, 15283600 40240ou39999800 1)i 4854661- error(afe=.) 555285329070014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515183i 4854661- error(before)is, 11793600 40240ou39999900 1)i 4854661- error(afe=.) 555283552712514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515184i 4854661- error(before)is, 10736200 40240ou39999900 1)i 4854661- error(afe=.) 55528222045E-14 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515185i 4854661- error(before)is, 17401900 40240ou39999800 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515186i 4854661- error(before)is, 16882900 40240ou39999800 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515187i 4854661- error(before)is, 26198100 40240ou39999700 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515188i 4854661- error(before)is, 32930500 40240ou39999700 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515189i 4854661- error(before)is, 40528700 40240ou39999600 1)i 4854661- error(afe=.) 5552844408900151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515190i 4854661- error(before)is, 19280500 40240ou39999800 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515191i 4854661- error(before)is, 16239100 40240ou39999800 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515192i 4854661- error(before)is, 10736200 40240ou39999900 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515193i 4854661- error(before)is, 84549900 51240ou39999900 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515194i 4854661- error(before)is, 10707725 40240ou39999900 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515195i 4854661- error(before)is, 16210500 40240ou39999800 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515196i 4854661- error(before)is, 19272100 40240ou39999800 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515197i 4854661- error(before)is, 27819000 40240ou39999700 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515198i 4854661- error(before)is, 37080900 40240ou39999600 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515199i 4854661- error(before)is, 2530 800 40240ou39999700 1)i 4854661- error(afe=.) 555282664540014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515200i 4854661- error(before)is, 18339100 40240ou39999800 1)i 4854661- error(afe=.) 55528621725E-14 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515201i 4854661- error(before)is, 17402000 40240ou39999800 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515202i 4854661- error(before)is, 10707800 40240ou39999900 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515203i 4854661- error(before)is, 11741800 40240ou39999900 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515204i 4854661- error(before)is, 15237900 40240ou39999800 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515205i 4854661- error(before)is, 18114900 40240ou39999800 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515206i 4854661- error(before)is, 25875100 40240ou39999700 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515207i 4854661- error(before)is, 33915000 40240ou39999700 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515208i 4854661- error(before)is, 30354300 40240ou39999700 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515209i 4854661- error(before)is, 23263400 40240ou39999800 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515210i 4854661- error(before)is, 16883000 40240ou39999800 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515211i 4854661- error(before)is, 16210500 40240ou39999800 1)i 4854661- error(afe=.) 555282664540014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515212i 4854661- error(before)is, 15237900 40240ou39999800 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515213i 4854661- error(before)is, 15924700 40240ou39999800 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515214i 4854661- error(before)is, 19272000 40240ou39999800 1)i 4854661- error(afe=.) 555284440890014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515215i 4854661- error(before)is, 32571900 40240ou39999700 1)i 4854661- error(afe=.) 555283552712514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515216i 4854661- error(before)is, 35941300 40240ou39999600 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515217i 4854661- error(before)is, 38537725 40240ou39999600 1)i 4854661- error(afe=.) 55528222045E-14 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515218i 4854661- error(before)is, 30356300 40240ou39999700 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515219i 4854661- error(before)is, 26198200 40240ou39999700 1)i 4854661- error(afe=.) 555281332270014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515220i 4854661- error(before)is, 19272200 40240ou39999800 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515221i 4854661- error(before)is, 18115000 40240ou39999800 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515222i 4854661- error(before)is, 19272000 40240ou39999800 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515223i 4854661- error(before)is, 26197900 40240ou39999700 1)i 4854661- error(afe=.) 555282664540014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515224i 4854661- error(before)is, 30355800 40240ou39999700 1)i 4854661- error(afe=.) 555283552712514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515225i 4854661- error(before)is, 38537300 40240ou39999600 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515226i 4854661- error(before)is, 41374200 40240ou39999600 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515227i 4854661- error(before)is, 38344800 40240ou39999600 1)i 4854661- error(afe=.) 555284440890014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515228i 4854661- error(before)is, 32930600 40240ou39999700 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515229i 4854661- error(before)is, 27819100 40240ou39999700 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515230i 4854661- error(before)is, 25875200 40240ou39999700 1)i 4854661- error(afe=.) 555282664540014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515231i 4854661- error(before)is, 32571900 40240ou39999700 1)i 4854661- error(afe=.) 5552844408900151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515232i 4854661- error(before)is, 30355900 40240ou39999700 1)i 4854661- error(afe=.) 555284884980014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515233i 4854661- error(before)is, 36263025 40240ou39999600 1)i 4854661- error(afe=.) 55528222045E-14 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515234i 4854661- error(before)is, 38516725 40240ou39999600 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515235i 4854661- error(before)is, 46700900 40240ou39999500 1)i 4854661- error(afe=.) 555282664540014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515236i 4854661- error(before)is, 42222300 40240ou39999600 1)i 4854661- error(afe=.) 5552844408900151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515237i 4854661- error(before)is, 40528800 40240ou39999600 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515238i 4854661- error(before)is, 37081000 40240ou39999600 1)i 4854661- error(afe=.) 555283552712514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515239i 4854661- error(before)is, 33915000 40240ou39999700 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515240i 4854661- error(before)is, 35941400 40240ou39999600 1)i 4854661- error(afe=.) 555283552712514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515241i 4854661- error(before)is, 38537400 40240ou39999600 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515242i 4854661- error(before)is, 38516725 40240ou39999600 1)i 4854661- error(afe=.) 5552844408900151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515243i 4854661- error(before)is, 41931900 40240ou39999600 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515244i 4854661- error(before)is, 28481800 40240ou39999700 1)i 4854661- error(afe=.) 55528222045E-14 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515245i 4854661- error(before)is, 21977400 40240ou39999800 1)i 4854661- error(afe=.) 5552844408900151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515246i 4854661- error(before)is, 19280500 40240ou39999800 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515247i 4854661- error(before)is, 15555900 40240ou39999800 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515248i 4854661- error(before)is, 21684500 40240ou39999800 1)i 4854661- error(afe=.) 55528222045E-14 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515249i 4854661- error(before)is, 27815400 40240ou39999700 1)i 4854661- error(afe=.) 555282664540014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515250i 4854661- error(before)is, 35941500 40240ou39999600 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515251i 4854661- error(before)is, 43121300 40240ou39999600 1)i 4854661- error(afe=.) 555282664540014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515252i 4854661- error(before)is, 44935200 40240ou39999600 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515253i 4854661- error(before)is, 21977400 40240ou39999800 1)i 4854661- error(afe=.) 5552844408900151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515254i 4854661- error(before)is, 17865500 40240ou39999800 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515255i 4854661- error(before)is, 16238900 40240ou39999800 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515256i 4854661- error(before)is, 15259800 40240ou39999800 1)i 4854661- error(afe=.) 555281332270014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515257i 4854661- error(before)is, 15928400 40240ou39999800 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515258i 4854661- error(before)is, 19262500 40240ou39999800 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515259i 4854661- error(before)is, 32572100 40240ou39999700 1)i 4854661- error(afe=.) 555285329070014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515260i 4854661- error(before)is, 36779700 40240ou39999600 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515261i 4854661- error(before)is, 39339400 40240ou39999600 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515262i 4854661- error(before)is, 19280500 40240ou39999800 1)i 4854661- error(afe=.) 555282664540014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515263i 4854661- error(before)is, 16238900 40240ou39999800 1)i 4854661- error(afe=.) 555281332270014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515264i 4854661- error(before)is, 10736100 40240ou39999900 1)i 4854661- error(afe=.) 555284884980014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515265i 4854661- error(before)is, 84550655351240ou39999900 1)i 4854661- error(afe=.) 555282664540014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515266i 4854661- error(before)is, 10707900 40240ou39999900 1)i 4854661- error(afe=.) 555283996800014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515267i 4854661- error(before)is, 16210500 40240ou39999800 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515268i 4854661- error(before)is, 19272100 40240ou39999800 1)i 4854661- error(afe=.) 55528222045E-14 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515269i 4854661- error(before)is, 27819000 40240ou39999700 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515270i 4854661- error(before)is, 37081000 40240ou39999600 1)i 4854661- error(afe=.) 555284440890014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515271i 4854661- error(before)is, 15555900 40240ou39999800 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515272i 4854661- error(before)is, 15259700 40240ou39999800 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515273i 4854661- error(before)is, 84550200 51240ou39999900 1)i 4854661- error(afe=.) 555281332270014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515276i 4854661- error(before)is, 106904E-040240ou39999900 1)i 4854661- error(afe=.) 5552844408900151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515277i 4854661- error(before)is, 15924800 40240ou39999800 1)i 4854661- error(afe=.) 555283552712514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515278i 4854661- error(before)is, 21685100 40240ou39999800 1)i 4854661- error(afe=.) 55528222045E-14 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515279i 4854661- error(before)is, 27563800 40240ou39999700 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515280i 4854661- error(before)is, 21684500 40240ou39999800 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515281i 4854661- error(before)is, 15928400 40240ou39999800 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515282i 4854661- error(before)is, 10707900 40240ou39999900 1)i 4854661- error(afe=.) 555281332270014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515284i 4854661- error(before)is, 178453E5351240oui0 00000 1)i 4854661- error(afe=.) 555282664540014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515285i 4854661- error(before)is, 84195200 51240ou39999900 1)i 4854661- error(afe=.) 555282664540014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515286i 4854661- error(before)is, 15237900 40240ou39999800 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515287i 4854661- error(before)is, 16848000 40240ou39999800 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515288i 4854661- error(before)is, 23515400 40240ou39999800 1)i 4854661- error(afe=.) 55528222045E-14 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515289i 4854661- error(before)is, 27815400 40240ou39999700 1)i 4854661- error(afe=.) 555282664540014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515290i 4854661- error(before)is, 19262600 40240ou39999800 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515291i 4854661- error(before)is, 16210600 40240ou39999800 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515292i 4854661- error(before)is, 10690500 40240ou39999900 1)i 4854661- error(afe=.) 555283552712514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515293i 4854661- error(before)is, 84196100 51240ou39999900 1)i 4854661- error(afe=.) 55528222045E-14 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515294i 4854661- error(before)is, 10690200 40240ou39999900 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515295i 4854661- error(before)is, 16210300 40240ou39999800 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515296i 4854661- error(before)is, 19262400 40240ou39999800 1)i 4854661- error(afe=.) 5552844408900151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515297i 4854661- error(before)is, 27815200 40240ou39999700 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515298i 4854661- error(before)is, 35941600 40240ou39999600 1)i 4854661- error(afe=.) 555283552712514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515299i 4854661- error(before)is, 32572200 40240ou39999700 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515300i 4854661- error(before)is, 19272200 40240ou39999800 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515301i 4854661- error(before)is, 15924900 40240ou39999800 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515302i 4854661- error(before)is, 15238000 40240ou39999800 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515303i 4854661- error(before)is, 16210400 40240ou39999800 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515304i 4854661- error(before)is, 16882700 40240ou39999800 1)i 4854661- error(afe=.) 555283552712514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515305i 4854661- error(before)is, 23263000 40240ou39999800 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515306i 4854661- error(before)is, 30353900 40240ou39999700 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515307i 4854661- error(before)is, 43121300 40240ou39999600 1)i 4854661- error(afe=.) 555282664540014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515308i 4854661- error(before)is, 36779700 40240ou39999600 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515309i 4854661- error(before)is, 27819100 40240ou39999700 1)i 4854661- error(afe=.) 555283552712514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515310i 4854661- error(before)is, 21685200 40240ou39999800 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515311i 4854661- error(before)is, 16848000 40240ou39999800 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515312i 4854661- error(before)is, 19262500 40240ou39999800 1)i 4854661- error(afe=.) 555283552712514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515313i 4854661- error(before)is, 23263000 40240ou39999800 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515314i 4854661- error(before)is, 28467100 40240ou39999700 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515315i 4854661- error(before)is, 30637400 40240ou39999700 1)i 4854661- error(afe=.) 5552844408900151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515316i 4854661- error(before)is, 44935200 40240ou39999600 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515317i 4854661- error(before)is, 39339500 40240ou39999600 1)i 4854661- error(afe=.) 555283552712514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515318i 4854661- error(before)is, 37081100 40240ou39999600 1)i 4854661- error(afe=.) 555282664540014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515319i 4854661- error(before)is, 27563900 40240ou39999700 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515320i 4854661- error(before)is, 23515600 40240ou39999800 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515321i 4854661- error(before)is, 27815200 40240ou39999700 1)i 4854661- error(afe=.) 555283552712514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515322i 4854661- error(before)is, 30354000 40240ou39999700 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515323i 4854661- error(before)is, 30637400 40240ou39999700 1)i 4854661- error(afe=.) 5552844408900151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515324i 4854661- error(before)is, 37238400 40240ou39999600 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515325i 4854661- error(before)is, 34343800 40240ou39999700 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515326i 4854661- error(before)is, 28474100 40240ou39999700 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515327i 4854661- error(before)is, 2530 600 40240ou39999700 1)i 4854661- error(afe=.) 555283552712514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515328i 4854661- error(before)is, 21684400 40240ou39999800 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515329i 4854661- error(before)is, 20071300 40240ou39999800 1)i 4854661- error(afe=.) 555283552712514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515330i 4854661- error(before)is, 23515600 40240ou39999800 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515331i 4854661- error(before)is, 33915200 40240ou39999700 1)i 4854661- error(afe=.) 555283552712514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515332i 4854661- error(before)is, 39891300 40240ou39999600 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515333i 4854661- error(before)is, 45000900 40240ou39999500 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515334i 4854661- error(before)is, 28474100 40240ou39999700 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515335i 4854661- error(before)is, 19434300 40240ou39999800 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515336i 4854661- error(before)is, 18338900 40240ou39999800 1)i 4854661- error(afe=.) 55528222045E-14 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515337i 4854661- error(before)is, 15928400 40240ou39999800 1)i 4854661- error(afe=.) 555283996800014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515338i 4854661- error(before)is, 12100100 40240ou39999900 1)i 4854661- error(afe=.) 5552844408900151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515339i 4854661- error(before)is, 16848100 40240ou39999800 1)i 4854661- error(afe=.) 555282664540014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515340i 4854661- error(before)is, 25875200 40240ou39999700 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515341i 4854661- error(before)is, 38861400 40240ou39999600 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515342i 4854661- error(before)is, 39891300 40240ou39999600 1)i 4854661- error(afe=.) 555284440890014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515343i 4854661- error(before)is, 2530 600 40240ou39999700 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515344i 4854661- error(before)is, 18338900 40240ou39999800 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515345i 4854661- error(before)is, 17401700 40240ou39999800 1)i 4854661- error(afe=.) 55528222045E-14 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515346i 4854661- error(before)is, 10707800 40240ou39999900 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515347i 4854661- error(before)is, 11742000 40240ou39999900 1)i 4854661- error(afe=.) 555282664540014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515348i 4854661- error(before)is, 15238000 40240ou39999800 1)i 4854661- error(afe=.) 555284440890014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515349i 4854661- error(before)is, 18115000 40240ou39999800 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515350i 4854661- error(before)is, 25875200 40240ou39999700 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515351i 4854661- error(before)is, 33915100 40240ou39999700 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515352i 4854661- error(before)is, 21684300 40240ou39999800 1)i 4854661- error(afe=.) 555283552712514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515353i 4854661- error(before)is, 15928300 40240ou39999800 1)i 4854661- error(afe=.) 5552844408900151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515354i 4854661- error(before)is, 10707725 40240ou39999900 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515356i 4854661- error(before)is, 17846100 51240oui0 00000 1)i 4854661- error(afe=.) 555285329070014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515357i 4854661- error(before)is, 84197400 51240ou39999900 1)i 4854661- error(afe=.) 5552844408900151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515358i 4854661- error(before)is, 15238000 40240ou39999800 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515359i 4854661- error(before)is, 16848000 40240ou39999800 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515360i 4854661- error(before)is, 23515600 40240ou39999800 1)i 4854661- error(afe=.) 555281776360014 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515361i 4854661- error(before)is, 20071200 40240ou39999800 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515362i 4854661- error(before)is, 12100000 40240ou39999900 1)i 4854661- error(afe=.) 5552888817856151240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515363i 4854661- error(before)is, 11741900 40240ou39999900 1)i 4854661- error(afe=.) 555283552712514 240oui0 00000 1)iWarning - Orthogon iz81935 performed, spin,1252:515364i 4854661- error(before)is, 17845800 51240oui0 00000 1)i 4854661- error(afe=.) 5552800 00000 0 240oui0 00000 1)i Fixed 935 posi1935s:4661146612i number of processors used: 4i processor grid :66114x66114x6614i parallel mapping :661111111hilbert op1935s:i 48546boundary condi1935s = periodic8546(vers9353)i 48546electr35 spin61111111= restrictedi 48546exchange-correl81935 = PBE96 (White and Bird) paramee=.iz81935 elements involved 9n the cluse=.:i 485461: C48546core charg2:54.0 lmax=2i 485466148546comment :6Paramee=.ized (J.Phys.Chem., vol 100, page 6966) Hamma5 pspi 485466148546pseudpotential type485466148546:6610i 485466148546highest angular6comp252nt 46:6612i 485466148546local potential used85466148546:6612i 485466148546number of non-local project935s:4664i 485466148546cutoff 555288 0 5528850 5528850 total charg2:5552800 atomic8comp2si1935:i 4854C546:662 number of electr35s:4spin6up 55554.00 5spin6down 55554.00 (fourier space) number of orbitals:46spin6up 55555554 5spin6down 55555554 (fourier space) supercell:i 48546l81tic2:555 a1=<5554.0926612.36455528001 >i 48546614854666666a2=<55528001 554.72555528001 >i 48546614854666666a3=<5551.3656612.36455538857 >i 48546reciprocal: b1=<5551.5365552800 61-28543 >i 48546614854666666b2=<55-287685551.33 61-28543 >i 48546614854666666b3=<55528000555280005551.629 >ii 48546l81tic2:555 a= 554.725555 b= 554.725555 c= 554.725i 4854661485466alpha= 559.966 beta= 559.966 gamma= 559.967i 48546volume :661111174.5i 48546ewald summa1935:6cut radius 55553.00 5and 8i 48546614854666666666666madelung=51.79174709ii brillouin61252:i 48546number of 1252 points:661365i 48546number of k-points is very6l8rg2ii computa1935al grids:i 48546densi1y555 cutoff= 72800055fft 5516x5516x5516(555 1875 waves555 1875 per task)i 48546wavefnc555 cutoff= 3580005wavefunct935 grids not printed8-6number of k-points is very6l8rg2ii technical paramee=.s:i 48546time se=p 555555588 55555ficticious6mass 55i0 000.0i 48546tolerance= 10000 6 (energy) s, 10000 6 (densi1y)i 48546maximum itera1935s 55551000 240510 9nner55100 outer ) = energy calcul81935 = i 485466148======== bundled8Grassma5n lmbfgs itera19358========i 4854>>> ITERATION STARTED AT Sat Sep 11516:20:015201 55<<>> ITERATION ENDED AT Sat Sep 11516:20:325201 55<< =55, 00000000000000000 00 66148=55, 00000000000000000 00 ======================== = Gradi2nt calcul81935 = ======================== Transl81935 force removed: 240s, 0000040s, 0000040s, 00000)i i 485466148============= I35 Gradi2nts8=================i I35 Posi1935s:i 48546611 C4854240s, 0000040s, 0000040s, 00000 )8-6fixedi 48546612 C4854240s,1.3644346612.3632640s, 96480 )8-6fixedi I35 Forces:i 48546611 C4854240s, 0000040s, 0000040s, 00000 )i 48546612 C4854240s, 0000040s, 0000040s, 00000 )i 4854661C.O.M.4240s, 0000040s, 0000040s, 00000 )i 485466148===============================================i 485466148|F|5466148=55, 00000000 0i 485466148|F|/n9358 =55, 00000000 0i 485466148max|Fatom| 5552800 00000 0 24052800 eV/Angstr3m)i i 6pseudopotential is not correctly forma1ted-bad brillioun61252:i C.cpp2 i 6Generated forma1ted_stress_filename: ./perm5/C.cpp2 ====================== = Stress calcul81935 = ======================i i 485466148============= ke8==============i 48546S =55(555-1.3412940s, 6710340s, 000264)i 4854661484240s, 00044555-1.1613840s, 000454)i 4854661484240s, 4745040s, 4745040s-1.42276 )i 485466148===================================================i 485466148|S|466148=5 2464300 1i 485466148pressure8= -813100 15aui 485466148546666666= -838500 35Mbari 485466148546666666= -838500 5 GPai 485466148546666666= -838000 9 atm ====================== = Stress calcul81935 = ======================i i 485466148============= coulomb8==============i 48546S =55(555- 0778040s, 0390340s, 000 9 )i 4854661484240s, 00015555- 0673040s, 000155)i 4854661484240s, 0276040s, 0276040s- 08255 )i 485466148===================================================i 485466148|S|466148=5 1429800 0i 485466148pressure8= -875900 15aui 485466148546666666= -822300 25Mbari 485466148546666666= -822300 4 GPai 485466148546666666= -822000 8 atm ====================== = Stress calcul81935 = ======================i i 485466148============= local ==============i 48546S =55(555, 0493940s- 0252340s- 000355)i 4854661484240s- 00062555, 0424540s- 000625)i 4854661484240s- 0178440s- 0178440s, 05253 )i 485466148===================================================i 485466148|S|466148=5 9096800 1i 485466148pressure8= 2848100 15aui 485466148546666666= 14200 25Mbari 485466148546666666= 14200 4 GPai 485466148546666666= 14000 8 atm ====================== = Stress calcul81935 = ======================i i 485466148============= nonlocal ==============i 48546S =55(555, 0472 555- 02364555- 000025)i 4854661484240s- 00004555, 0408640s- 000045)i 4854661484240s- 0167140s- 0167140s, 050 8 )i 485466148===================================================i 485466148|S|466148=5 8673500 1i 485466148pressure8= 2846000 15aui 485466148546666666= 13500 25Mbari 485466148546666666= 13500 4 GPai 485466148546666666= 13400 8 atm ====================== = Stress calcul81935 = ======================i i 485466148============= xc1 ==============i 48546S =55(555, 2719340s- 1360140s- 000035)i 4854661484240s- 0000640s, 2354640s- 000064)i 4854661484240s- 0961840s- 0961840s, 28843 )i 485466148===================================================i 485466148|S|466148=5 4995800 0i 485466148pressure8= 26500 05aui 485466148546666666= 78000 25Mbari 485466148546666666= 78000 4 GPai 485466148546666666= 77000 8 atm ====================== = Stress calcul81935 = ======================i i 485466148============= xc ==============i 48546S =55(555, 2719340s- 1360140s- 000035)i 4854661484240s- 0000640s, 2354640s- 000064)i 4854661484240s- 0961840s- 0961840s, 28843 )i 485466148===================================================i 485466148|S|466148=5 4995800 0i 485466148pressure8= 26500 05aui 485466148546666666= 78000 25Mbari 485466148546666666= 78000 4 GPai 485466148546666666= 77000 8 atm ====================== = Stress calcul81935 = ======================i i 485466148============= ewald ==============i 48546S =55(555,1 0509340s- 5252140s, 000164)i 4854661484240s, 0002940s, 9102840s, 000294)i 4854661484240s- 3713940s- 37138555,1 114625)i 485466148===================================================i 485466148|S|466148=5 1930600 1i 485466148pressure8= 10300 15aui 485466148546666666= 30200 35Mbari 485466148546666666= 30200 5 GPai 485466148546666666= 29800 9 atm ====================== = Stress calcul81935 = ======================i i 485466148============= total gradi2nt ==============i 48546S =55(555, 0003550s- 0000350s, 00010 )i 4854661484240s, 00016555, 0003940s, 000175)i 4854661484240s- 0000240s- 0000240s, 000345)i 485466148===================================================i 485466148|S|466148=5 6787500 3i 485466148pressure8= 36200 35aui 485466148546666666= 10600 05Mbari 485466148546666666= 10600 2 GPai 485466148546666666= 10500 6 atm i 485466dE/da66666= 555, 00039i 485466dE/db66666= 555, 00039i 485466dE/dc66666= 555, 00039i 485466dE/dalpha6= 555, 00080i 485466dE/dbeta66= 555, 00011i 485466dE/dgamma6= 555- 00041i ====================== = Stress calcul81935 = ======================i i 485466148============= Inter5al Stress Tensor ==============i 48546S =55(555- 0000240s- 0000140s- 000014)i 4854661484240s- 0000140s- 0000440s- 000014)i 4854661484240s- 0000140s- 00001 55- 000025)i 485466148===================================================i 485466148|S|466148=5 5 0000-04i 485466148pressure8= -824725 40aui 485466148546666666= -872725 24Mbari 485466148546666666= -872720 05GPai 485466148546666666= -871700 4 atm i Writing Crystallographic Informa1935 File:./perm5/diamondfcc999.opt.cifi 48- cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm5/diamondfcc.movecs == Timing ==i cputime in seconds 48prologue4854:55, 71919200 1i 4main loop854:55, 4327590+02i 4epilogue4854:55, 23745700 1i 4total 54:55, 5284240+02i 4cputime/se=p:55, 36063220 05661484240s5,12 5evalul81935s,66148449 linesearches)i iTime sp2nt doing total 54444se=pi 4FFTs :55, 66307220 056 55256000 2i 4dot products :55, 55744500 15, 46453800 1i 4geodesic8546 :55, 76803700 15, 64003100 1i 4ffm_dgemm546 :55, 00 00000 0 , 00000000 0i 4fmf_dgemm546 :55, 00 00000 0 , 00000000 0i 4m_diagon ize :55, 00 00000 0 , 00000000 0i 448- m_tredq6 :55, 00 00000 0 , 00000000 0i 448- m_getdiags :55, 00 00000 0 , 00000000 0i 448- m_tqliq6 :55, 00 00000 0 , 00000000 0i 448- m_eigsrt :55, 00 00000 0 , 00000000 0i 4exchange correl81935 :55, 72568900 0 , 60474100 2i 4local pseudopotentials :55, 29077500 25, 24231300 4i 4non-local pseudopotentials :55, 20035400 15, 16696100 1i 4hartree potentials :55, 31596200 15, 26330200 3i 4935-9358interac1935 :55, 51599700 15, 42999800 3i 4structure8fac1ors :55, 10303100 0 5 85859400 3i 4phase8fac1ors :55, 00 00000 0 , 00000000 0i 4masking and packing :5552819765200 15, 16471000 1i 4queue4fft :5552815133500 2552812611200 0i 4queue4fft (serial) :5552887656800 15, 73047300 1i 4queue4fft (message passing):55, 56401200 15, 47001000 1i 4HFX potential :55, 00 00000 0 , 00000000 0i 4qmmm5LJ :55, 00 00000 0 , 00000000 0i 4qmmm5residual Q :55, 00 00000 0 , 00000000 0i i 4854>>> JOB COMPLETED AT Sat Sep 11516:20:475201 55<<>> JOB STARTED AT Sat Sep 11516:20:475201 55<<i 48546614854666666a2=<55528001 554.72555528001 >i 48546614854666666a3=<5551.3656612.36455538857 >i 48546reciprocal: b1=<5551.5365552800 61-28543 >i 48546614854666666b2=<55-287685551.33 61-28543 >i 48546614854666666b3=<55528000555280005551.63 6>ii 48546l81tic2:555 a= 554.725555 b= 554.725555 c= 554.725i 4854661485466alpha= 559.965 beta= 559.964 gamma= 559.965i 48546volume :661111174.5i 48546ewald summa1935:6cut radius 55553.00 5and 8i 48546614854666666666666madelung=51.79174707ii brillouin61252:i 48546number of 1252 points:661365i 48546number of k-points is very6l8rg2ii computa1935al grids:i 48546densi1y555 cutoff= 72800055fft 5516x5516x5516(555 1875 waves555 1875 per task)i 48546wavefnc555 cutoff= 3580005wavefunct935 grids not printed8-6number of k-points is very6l8rg2ii technical paramee=.s:i 48546time se=p 555555588 55555ficticious6mass 55i0 000.0i 48546tolerance= 10000 6 (energy) s, 10000 6 (densi1y)i 48546maximum itera1935s 55551000 240510 9nner55100 outer ) = energy calcul81935 = i 485466148======== bundled8Grassma5n lmbfgs itera19358========i 4854>>> ITERATION STARTED AT Sat Sep 11516:20:555201 55<<>> ITERATION ENDED AT Sat Sep 11516:20:575201 55<< =55, 00000000000000000 00 66148=55, 00000000000000000 00 i Writing Crystallographic Informa1935 File:./perm5/diamondfcc999.opt.cifi 48- cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm5/diamondfcc.movecs == Timing ==i cputime in seconds 48prologue4854:55, 81064400 1i 4main loop854:55, 19606900 1i 4epilogue4854:55, 23776700 1i 4total 54:55, 12444800 2 4cputime/se=p:55, 24508600 0 54( 5485evalul81935s,661484 3 linesearches)i iTime sp2nt doing total 54444se=pi 4FFTs :55, 44279300 15, 55349100 2i 4dot products :55, 401467E0 056 50183400 1i 4geodesic8546 :55, 433034E0 056 54129200 1i 4ffm_dgemm546 :55, 00 00000 0 , 00000000 0i 4fmf_dgemm546 :55, 00 00000 0 , 00000000 0i 4m_diagon ize :55, 00 00000 0 , 00000000 0i 448- m_tredq6 :55, 00 00000 0 , 00000000 0i 448- m_getdiags :55, 00 00000 0 , 00000000 0i 448- m_tqliq6 :55, 00 00000 0 , 00000000 0i 448- m_eigsrt :55, 00 00000 0 , 00000000 0i 4exchange correl81935 :55, 47939500 15, 59924400 2i 4local pseudopotentials :55, 25200800 3s, 31501100 4i 4non-local pseudopotentials :55, 128324E0 056 16040500 1i 4hartree potentials :55, 23167100 25, 28958900 3i 4935-9358interac1935 :55, 163 0700 25, 20375800 3i 4structure8fac1ors :55, 72038200 25, 90047725 3i 4phase8fac1ors :55, 00 00000 0 , 00000000 0i 4masking and packing :5552825336600 0 , 31670700 1i 4queue4fft :5552810072800 15, 12591000 0i 4queue4fft (serial) :5552858352220 056 72940300 1i 4queue4fft (message passing):55, 37544220 056 46930300 1i 4HFX potential :55, 00 00000 0 , 00000000 0i 4qmmm5LJ :55, 00 00000 0 , 00000000 0i 4qmmm5residual Q :55, 00 00000 0 , 00000000 0i i 4854>>> JOB COMPLETED AT Sat Sep 11516:20:595201 55<<6"geomeery"i 485466666666666666666666---------------------------------i Output coordinates in angstr3ms (scale8by 51.889725989 to convert to a.u.)i No.6666666Tag Charg2 X66666666666666Y66666666666666Z ----5---------------- ----------5--------------5--------------5--------------i 4851 C485444444444444444446 000044444 0000000044444 0000000044444 00000000i 4852 C485444444444444444446 000044444 72201976555,51.2505735344444 51054520 i 48546L81tic2 Paramee=.s i 48546------------------ i 48546l81tic2 vec1ors in angstr3ms (scale8by 51.889725989 to convert to a.u.)i a1=<5552 1655,51.251 5528001 >i 48546a2=<55528001 552 501 5528001 >i 48546a3=<555287225,51.251 552.041 >i 48546a 55555552 501 b=5555552 501 c 55555552 501i 48546alpha= 559.966 beta= 559.966 gamma= 559.966i 48546omega 555511.0 i 48546reciprocal6l81tic2 vec1ors in a.u. i 48546b1=<5551.53655-28768555280005>i 48546b2=<555280005551.33 615280005>i 48546b3=<55-28543 5-28543 551.629 >i i 48546Atomic8Mass i 48546----------- i 48546C4854444444444444412.000000i i 485466666**********************************************************i 485466148* 4854661488888888888888888888888888888888888888888888888*i 485466148* 485466148888888888NWPW BAND Calcul81935 888888888888888*i 485466148* 4854661488888888888888888888888888888888888888888888888*i 485466148* 4[(bundled8Grassma5/Stiefel manifold implement81935)]88*i 485466148* 4854661488888888888888888888888888888888888888888888888*i 485466148* 44444444[ NorthWest Chemistry implement81935 ]888888888*i 485466148* 4444444488888888888888888888888888888888888888888888888*i 485466148* 444444448888888vers935 #1.1055521/31/0350s,888888888888*i 485466148* 4444444444444448888888888888888888888888888888888888888*i 485466148* 4A6pseudopotential plane-wave band structure8program888*i 485466148* 4with Brillouin61252 sampling for op19mizing crystals,6*i 485466148* 4slabs,6and polymers. Developed8by Eric8J. Bylaska8888*i 485466148* 4, Edoardo Apra,6and Patrick Nichols.666666666668888888*i 485466148* 4444444444444448888888888888888888888888888888888888888*i 485466148**********************************************************i 4854>>> JOB STARTED AT Sat Sep 11516:20:595201 55<<i 48546614854666666a2=<55528001 554.72555528001 >i 48546614854666666a3=<5551.3656612.36455538857 >i 48546reciprocal: b1=<5551.5365552800 61-28543 >i 48546614854666666b2=<55-287685551.33 61-28543 >i 48546614854666666b3=<55528000555280005551.629 >ii 48546l81tic2:555 a= 554.725555 b= 554.725555 c= 554.725i 4854661485466alpha= 559.966 beta= 559.966 gamma= 559.966i 48546volume :661111174.5i 48546ewald summa1935:6cut radius 55553.00 5and 8i 48546614854666666666666madelung=51.79174709ii brillouin61252:i 48546number of 1252 points:661365i 48546number of k-points is very6l8rg2ii computa1935al grids:i 48546densi1y555 cutoff= 72800055fft 5516x5516x5516(555 1875 waves555 1875 per task)i 48546wavefnc555 cutoff= 3580005wavefunct935 grids not printed8-6number of k-points is very6l8rg2ii technical paramee=.s:i 48546time se=p 555555588 55555ficticious6mass 55i0 000.0i 48546tolerance= 10000 6 (energy) s, 10000 6 (densi1y)i 48546maximum itera1935s 55551000 240510 9nner55100 outer ) = energy calcul81935 = i 485466148======== bundled8Grassma5n lmbfgs itera19358========i 4854>>> ITERATION STARTED AT Sat Sep 11516:21:085201 55<<>> ITERATION ENDED AT Sat Sep 11516:21:1 5201 55<< =55, 00000000000000000 00 66148=55, 00000000000000000 00 ======================== = Gradi2nt calcul81935 = ========================i iTransl81935 force removed: 240s, 0000040s, 0000040s, 00000)i i 485466148============= I35 Gradi2nts8=================i I35 Posi1935s:i 48546611 C4854240s, 0000040s, 0000040s, 00000 )8-6fixedi 48546612 C4854240s,1.3644240s,2.36324555, 96479 )8-6fixedi I35 Forces:i 48546611 C4854240s, 0000040s, 0000040s, 00000 )i 48546612 C4854240s, 0000040s, 0000040s, 00000 )i 4854661C.O.M.4240s, 0000040s, 0000040s, 00000 )i 485466148===============================================i 485466148|F|5466148=55, 00000000 0i 448466148|F|/n9358 =55, 00000000 0i 448466148max|Fatom| 5552800 00000 0 24052800 eV/Angstr3m)i i pseudopotential is not correctly forma1ted:i C.cpp2 i 6pseudopotential is not correctly forma1ted-bad brillioun61252:i C.cpp2 i 6Generated forma1ted_stress_filename: ./perm5/C.cpp2 ====================== = Stress calcul81935 = ======================i i 485466148============= ke ==============i 48546S =55(555-1.3412840s, 6710240s, 000264)i 4854661484240s, 00044555-1.1613740s, 000454)i 4854661484240s, 4744940s, 4744940s-1.422755)i 485466148===================================================i 485466148|S|466148=5 2464300 1i 444444444pressure8= -813100 15aui 485466148546666666= -.38500 35Mbari 485466148546666666= -838500 5 GPai 485466148546666666= -838000 9 atm ====================== = Stress calcul81935 = ======================i i 485466148============= coulomb ==============i 48546S =55(555- 0777940s, 0390240s, 000094)i 4854661484240s, 0001550s- 0672940s, 000155)i 4854661484240s, 0276040s, 0276040s- 082545)i 485466148===================================================i 485466148|S|466148=5 1429600 0i 485466148pressure8= -.75900 15aui 485466148546666666= -.22300 25Mbari 485466148546666666= -.22300 4 GPai 485466148546666666= -.22000 8 atm ====================== = Stress calcul81935 = ======================i i 485466148============= local ==============i 48546S =55(555, 0493740s- 0252340s- 000364)i 4854661484240s- 0006350s, 0424340s- 000625)i 4854661484240s- 0178440s- 0178440s5 05251 )i 485466148===================================================i 485466148|S|466148=5 9093400 1i 485466148pressure8= 48100 15aui 485466148546666666= 14200 25Mbari 485466148546666666= 14200 4 GPai 485466148546666666= 14000 8 atm ====================== = Stress calcul81935 = ======================i i 485466148============= nonlocal ==============i 48546S =55(555, 04721 55- 02364555- 000025)i 4854661484240s- 0000440s5 0408740s- 000044)i 4854661484240s- 0167240s- 0167240s5 05008 )i 485466148===================================================i 485466148|S|466148=5 8674600 1i 485466148pressure8= 46100 15aui 485466148546666666= 13500 25Mbari 485466148546666666= 13500 4 GPai 485466148546666666= 134E0 8 atm ====================== = Stress calcul81935 = ======================i i 485466148============= xc1 ==============i 48546S =55(555, 2719340s- 13601 55- 000035)i 4854661484240s- 00006555, 2354740s- 000065)i 4854661484240s- 09618s,s- 09618s,s, 28843 )i 485466148===================================================i 485466148|S|466148=5 4995800 0i 485466148pressure8= 2826500 05aui 485466148546666666= 78000 25Mbari 485466148546666666= 78000 4 GPai 485466148546666666= 77000 8 atm ====================== = Stress calcul81935 = ======================i i 485466148============= xc ==============i 48546S =55(555, 2719340s- 13601 55- 000035)i 4854661484240s- 00006555, 2354740s- 000065)i 4854661484240s- 09618s,s- 09618s,s, 28843 )i 485466148===================================================i 485466148|S|466148=5 4995800 0i 485466148pressure8= 2826500 05aui 485466148546666666= 78000 25Mbari 485466148546666666= 78000 4 GPai 485466148546666666= 77000 8 atm ====================== = Stress calcul81935 = ======================i i 485466148============= ewald ==============i 48546S =55(555,1 0509550s- 5252240s, 000164)i 4854661484240s, 0002940s, 9103040s, 000294)i 4854661484240s- 3713940s- 3713940s,1 114645)i 485466148===================================================i 485466148|S|466148=5 1930600 1i 444444444pressure8= 10300 15aui 485466148546666666= 30200 35Mbari 485466148546666666= 30200 5 GPai 485466148546666666= 29800 9 atm ====================== = Stress calcul81935 = ======================i i 485466148============= total gradi2nt ==============i 48546S =55(555, 00038s,s- 00006555, 000094)i 4854661484240s, 00016555, 0004140s, 000165)i 4854661484240s- 0000440s- 0000440s5 000375)i 485466148===================================================i 485466148|S|466148=5 7193625 3i 444444444pressure8= 38800 3saui 485466148546666666= 114E0 05Mbari 485466148546666666= 114E0 2 GPai 485466148546666666= 11300 6 atm i 485466dE/da66666= 555, 00041i 485466dE/db66666= 555, 00041i 485466dE/dc66666= 555, 00041i 485466dE/dalpha6= 555, 00084i 485466dE/dbeta66= 555, 00018i 485466dE/dgamma6= 555- 00031 ====================== = Stress calcul81935 = ======================i i 485466148============= Inter5al Stress Tensor ==============i 48546S =55(555- 00002555- 0000140s, 00000 )i 4854661485(555- 00001 55- 00004555- 00001 )i 4854661484240s, 00000555- 00001 55- 000025)i 485466148===================================================i 485466148|S|466148=5 5136500 4i 444444444pressure8= -.26000 45aui 485466148546666666= -.76500 25Mbari 485466148546666666= -.76500 05GPai 485466148546666666= -.75500 4 atm i Writing Crystallographic Informa1935 File:./perm5/diamondfcc999.opt.cifi 48- cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm5/diamondfcc.movecs == Timing ==i cputime in seconds 48prologue4854:55, 88822100 1i 4main loop854:55, 15772300 2 4epilogue4854:55, 24835100 1i 4total 54:55, 27138000 2 4cputime/se=p:55, 17524800 15,61484240s,,,,95evalul81935s,661484 3 linesearches)i iTime sp2nt doing total 54444se=pi 4FFTs :55, 53963400 15, 59959300 2i 4dot products :55, 786424E0 056 87380400 1i 4geodesic8546 :55, 46776200 056 51973500 1i 4ffm_dgemm546 :55, 00 00000 0 , 00000000 0i 4fmf_dgemm546 :55, 00 00000 0 , 00000000 0i 4m_diagon ize :55, 00 00000 0 , 00000000 0i 448- m_tredq6 :55, 00 00000 0 , 00000000 0i 448- m_getdiags :55, 00 00000 0 , 00000000 0i 448- m_tqliq6 :55, 00 00000 0 , 00000000 0i 448- m_eigsrt :55, 00 00000 0 , 00000000 0i 4exchange correl81935 :55, 60581000 1s, 67312200 2i 4local pseudopotentials :55, 29859500 2s, 33177300 3i 4non-local pseudopotentials :55, 37842600 0 , 42047300 1i 4hartree potentials :55, 27725700 25, 30806300 3i 4935-9358interac1935 :55, 50688000 1s, 56320000 2i 4structure8fac1ors :55, 113424E- 15, 12602600 2i 4phase8fac1ors :55, 00 00000 0 , 00000000 0i 4masking and packing :55528548634E0 056 60959300 1i 4queue4fft :5552811372900 15, 12636500 0 4queue4fft (serial) :5552865918520 056 73242800 1i 4queue4fft (message passing):55, 42365600 0 , 47072900 1i 4HFX potential :55, 00 00000 0 , 00000000 0i 4qmmm5LJ :55, 00 00000 0 , 00000000 0i 4qmmm5residual Q :55, 00 00000 0 , 00000000 0i i 4854>>> JOB COMPLETED AT Sat Sep 11516:21:265201 55<<6"geomeery"i 485466666666666666666666---------------------------------i Output coordinates in angstr3ms (scale8by 51.889725989 to convert to a.u.)i No.6666666Tag Charg2 X66666666666666Y66666666666666Z ----5---------------- ----------5--------------5--------------5--------------i 4851 C485444444444444444446 000044444 0000000044444 0000000044444 00000000i 4852 C485444444444444444446 000044444 72201976555,51.2505735344444 51054520 i 44444L81tic2 Paramee=.s i 48546------------------ i 48546l81tic2 vec1ors in angstr3ms (scale8by 51.889725989 to convert to a.u.)i a1=<5552 1655,51.251 5528001 >i 48546a2=<55528001 552 501 5528001 >i 48546a3=<555287225,51.251 552.041 >i 48546a 55555552 501 b=5555552 501 c 55555552 501i 48546alpha= 559.966 beta= 559.966 gamma= 559.966i 48546omega 555511.0 i 48546reciprocal6l81tic2 vec1ors in a.u. i 48546b1=<5551.53655-28768555280005>i 48546b2=<555280005551.33 615280005>i 48546b3=<55-28543 5-28543 551.629 >i i 48546Atomic8Mass i 48546----------- i 48546C4854444444444444412.000000i i ==============================================================================i 4854661488888888888888888888888internuclear distances 5------------------------------------------------------------------------------i 485466center 252 |485466center two |4atomic8units |48angstr3ms 5------------------------------------------------------------------------------i 4852 C4854444444444444|4851 C4854444444444444|485462.8943740|485461.53163i ------------------------------------------------------------------------------i 485555555555555555555555number of included 9nternuclear distances: 1i ==============================================================================iiiii6Task46times 4cpu: 81.9s wall: 92.4s i 4854666666666666666666666666666NWChem Input Modulei 4854666666666666666666666666666-------------------i i 4Deleted DRIVER restart files i i 46666666666666666666666666NWChem Geomeery6Op19miz81935i 46666666666666666666666666----------------------------i i i 4666666666Diamond52 atom fcc cell - geomeery and unit cell op19miz81935i i i maximum gradi2nt threshold (gmax) =55, 000450i rms gradi2nt threshold (grms) =55, 000300i maximum cartesian4se=p threshold (xmax) =55, 001800i rms cartesian4se=p threshold (xrms) =55, 001200i fixed trust radius6666666666666666(trust) =55, 300000i maximum se=p size to saddl2 (sadstp) =55, 100000i energy precis935 888888888888888 (eprec) =55,1.0D0 7i maximum number of se=ps6666666666(nptop1) =55,40i initial hessian4op1935888888888 (inhess) =55,10i li52 search4op1935888888888 88 (li5op1) =55, 1i hessian4update4op1935888888888 8(modupd) =55, 1i saddl2 point4op1935888888888 88 (modsad) =55,10i initial eigen-mode to follow 88 (moddir) =55,10i initial variable to follow 88 46(vardir) =55,10i follow first negative mode88 46(firstneg) =55,1T apply conjugacy (opcg) =55,1Fi source of 1matrix = i i 485466148-------------------i 485555555Energy Minimiz81935i 466666666-------------------ii 4INCLUDING STRESS !!!!!!!!!!!!!!!!i i Using diagon initial Hessian4i 4The initial hessian4 i 466666666666615,61484 2 350s,8888450s,88885 6 7 8 666615,618.370350s0 00004440 00004440 00004440 00004440 00004440 00004440 0000 484 2 0 00004411.16414440 00004440 00004440 00004440 00004440 00004440 0000 484 3 4440 00004440 00004447.43894440 00004440 00004440 00004440 00004440 0000 484 4 4440 00004440 00004440 00004448.370350s0 00004440 00004440 00004440 0000 88885 0 00004440 00004440 00004440 00004411.16414440 00004440 00004440 0000 6 0 00004440 00004440 00004440 00004440 00004447.43894440 00004440 0000 7 0 00004440 00004440 00004440 00004440 00004440 00004440 50004440 0000 8 0 00004440 00004440 00004440 00004440 00004440 00004440 00004440 5000 i 466666666666696666666106666666115,6148412 1350s,8881450s,88815 6666966660 50004440 00004440 00004440 00004440 00004440 00004440 0000 4841040s, 00006660 50004440 00004440 00004440 00004440 00004440 0000 666115,610 00004440 00004440 50004440 00004440 00004440 00004440 0000 666125,610 00004440 00004440 00004440 50004440 00004440 00004440 0000 1350s,0 00004440 00004440 00004440 00004440 50004440 00004440 0000 14 4440 00004440 00004440 00004440 00004440 00004440 50004440 0000 15 0 00004440 00004440 00004440 00004440 00004440 00004440 5000 i 466666666--------i 485555555Step 0i 466666666--------i i 485466666666666666666666Geomeery6"geomeery" ->6"geomeery"i 485466666666666666666666---------------------------------i Output coordinates in angstr3ms (scale8by 51.889725989 to convert to a.u.)i No.6666666Tag Charg2 X66666666666666Y66666666666666Z ----5---------------- ----------5--------------5--------------5--------------i 4851 C485444444444444444446 000044444 0000000044444 0000000044444 00000000i 4852 C485444444444444444446 000044444 72201976555,51.2505735344444 51054520 i 44444L81tic2 Paramee=.s i 48546------------------ i 48546l81tic2 vec1ors in angstr3ms (scale8by 51.889725989 to convert to a.u.)i a1=<5552 1655,51.251 5528001 >i 48546a2=<55528001 552 501 5528001 >i 48546a3=<555287225,51.251 552.041 >i 48546a 55555552 501 b=5555552 501 c 55555552 501i 48546alpha= 559.966 beta= 559.966 gamma= 559.966i 48546omega 555511.0 i 48546reciprocal6l81tic2 vec1ors in a.u. i 48546b1=<5551.53655-28768555280005>i 48546b2=<555280005551.33 615280005>i 48546b3=<55-28543 5-28543 551.629 >i i 48546Atomic8Mass i 48546----------- i 48546C4854444444444444412.000000i i 485466666**********************************************************i 485466148* 4854661488888888888888888888888888888888888888888888888*i 485466148* 485466148888888888NWPW BAND Calcul819358888888888888888*i 485466148* 4854661488888888888888888888888888888888888888888888888*i 485466148* 4[(bundled8Grassma5/Stiefel manifold implement81935)]88*i 485466148* 4854661488888888888888888888888888888888888888888888888*i 485466148* 44444444[ NorthWest Chemistry implement81935 ]888888888*i 485466148* 4444444488888888888888888888888888888888888888888888888*i 485466148* 444444448888888vers935 #1.1055521/31/0350s,888888888888*i 485466148* 4444444444444448888888888888888888888888888888888888888*i 485466148* 4A6pseudopotential plane-wave band structure8program888*i 485466148* 4with Brillouin61252 sampling for op19mizing crystals,6*i 485466148* 4slabs,6and polymers. Developed8by Eric8J. Bylaska8888*i 485466148* 4, Edoardo Apra,6and Patrick Nichols.666666666668888888*i 485466148* 4444444444444448888888888888888888888888888888888888888*i 485466148**********************************************************i 4854>>> JOB STARTED AT Sat Sep 11516:21:275201 55<<i 48546614854666666a2=<55528001 554.72555528001 >i 48546614854666666a3=<5551.3656612.36455538857 >i 48546reciprocal: b1=<5551.5365552800 61-28543 >i 48546614854666666b2=<55-287685551.33 61-28543 >i 48546614854666666b3=<55528000555280005551.629 >ii 48546l81tic2:555 a= 554.725555 b= 554.725555 c= 554.725i 4854661485466alpha= 559.966 beta= 559.966 gamma= 559.966i 48546volume :661111174.5i 48546ewald summa1935:6cut radius 55553.00 5and 8i 48546614854666666666666madelung=51.79174709ii brillouin61252:i 48546number of 1252 points:661666i 48546number of k-points is very6l8rg2ii computa1935al grids:i 48546densi1y555 cutoff= 72800055fft 5516x5516x5516(555 1875 waves555 1875 per task)i 48546wavefnc555 cutoff= 3580005wavefunct935 grids not printed8-6number of k-points is very6l8rg2ii technical paramee=.s:i 48546time se=p 555555588 55555ficticious6mass 55i0 000.0i 48546tolerance=.10000 6 (energy)5552810000 6 (densi1y)i 48546maximum itera1935s 555510 0 240510 9nner5510 outer ) = energy calcul81935 = i 485466148======== bundled8Grassma5n lmbfgs itera19358========i 4854>>> ITERATION STARTED AT Sat Sep 11516:21:40 2010 <<>> ITERATION ENDED AT Sat Sep 11516:23: 342010 << =551 00000000000000000 00 66148=551 00000000000000000 00 ======================== = Gradi2nt calcul81935 = ======================== Transl81935 force removed: 240s, 0000040s, 0000040s, 00000)i i 485466148============= I35 Gradi2nts8=================i I35 Posi1935s:i 48546611 C4854240s, 0000040s, 0000040s, 00000 )8-6fixedi 48546612 C4854240s,1.3644246612.363241661 96479 )8-6fixedi I35 Forces:i 48546611 C4854240s, 0000040s, 0000040s, 00000 )i 48546612 C4854240s, 0000040s, 0000040s, 00000 )i 4854661C.O.M.4240s, 0000040s, 0000040s, 00000 )i 485466148===============================================i 485466148|F|5466148=551 00000000 0i 485466148|F|/n9358 =551 00000000 0i 485466148max|Fatom| 5552800 00000 0 24052800 eV/Angstr3m)i i 6pseudopotential is not correctly forma1ted-bad brillioun61252:i C.cpp2 i 6Generated forma1ted_stress_filename: ./perm5/C.cpp2 ====================== = Stress calcul81935 = ======================i i 485466148============= ke8==============i 48546S =55(555-1.3413040s, 671 41661 00 27 )i 4854661484240s, 00045555-1.1613940s, 000455)i 4854661484240s, 4745140s, 47450555-1.42277 )i 485466148===================================================i 485466148|S|466148=5 246430+01i 4854661 pressure8= - 13100 15aui 485466148546666666= - 38500 35Mbari 485466148546666666= - 38500 5 GPai 485466148546666666= - 38000 9 atm ====================== = Stress calcul81935 = ======================i i 485466148============= coulomb8==============i 48546S =55(555- 0778040s, 039 34661 0009 )i 4854661484240s, 00015555- 0673040s, 000155)i 4854661484240s, 0276040s, 0276040s- 08255 )i 485466148===================================================i 485466148|S|466148=5 1429800 0i 485466148pressure8= - 75900 15aui 485466148546666666= - 22300 25Mbari 485466148546666666= - 22300 4 GPai 485466148546666666= - 22000 8 atm ====================== = Stress calcul81935 = ======================i i 485466148============= local ==============i 48546S =55(555, 0493840s- 0252440s- 000365)i 4854661484240s- 000634661 424540s- 000625)i 4854661484240s- 0178440s- 017851661 05252 )i 485466148===================================================i 485466148|S|466148=5 9095600 1i 485466148pressure8= 48100 15aui 485466148546666666= 14200 25Mbari 485466148546666666= 14200 4 GPai 485466148546666666= 14000 8 atm ====================== = Stress calcul81935 = ======================i i 485466148============= nonlocal ==============i 48546S =55(555, 0471940s- 02363466- 000025)i 4854661484240s- 00004555, 0408540s- 000045)i 4854661484240s- 0167140s- 0167140s1 05006 )i 485466148===================================================i 485466148|S|466148=5 8671 00 1i 485466148pressure8= 46000 15aui 485466148546666666= 13500 25Mbari 485466148546666666= 13500 4 GPai 485466148546666666= 13400 8 atm ====================== = Stress calcul81935 = ======================i i 485466148============= xc1 ==============i 48546S =55(555, 27193466- 136 2555- 000035)i 4854661484240s- 00006 661 2354740s- 00006 )i 4854661484240s- 0961840s- 0961840s1 28844 )i 485466148===================================================i 485466148|S|466148=5 4995900 0i 485466148pressure8= 26500 05aui 485466148546666666= 78000 25Mbari 485466148546666666= 78000 4 GPai 485466148546666666= 77000 8 atm ====================== = Stress calcul81935 = ======================i i 485466148============= xc ==============i 48546S =55(555, 27193466- 136 2555- 000035)i 4854661484240s- 00006 661 2354740s- 00006 )i 4854661484240s- 0961840s- 0961840s1 28844 )i 485466148===================================================i 485466148|S|466148=5 4995900 0i 485466148pressure8= 26500 05aui 485466148546666666= 78000 25Mbari 485466148546666666= 78000 4 GPai 485466148546666666= 77000 8 atm ====================== = Stress calcul81935 = ======================i i 485466148============= ewald ==============i 48546S =55(555,1 0509540s- 525224661 00016 )i 4854661484240s1 00 2940s, 9103040s1 00 294)i 4854661484240s- 3713940s- 3713940s,1 11464 )i 485466148===================================================i 485466148|S|466148=5 193060+01i 4854661 pressure8= 2810300 15aui 485466148546666666= 30200 35Mbari 485466148546666666= 30200 5 GPai 485466148546666666= 29800 9 atm ====================== = Stress calcul81935 = ======================i i 485466148============= total gradi2nt ==============i 48546S =55(555, 0003540s- 000034661 0010 )i 4854661484240s, 00016555, 0003840s, 000165)i 4854661484240s- 0000240s- 0000240s, 00034 )i 485466148===================================================i 485466148|S|466148=5 6631000 3i 4854661 pressure8= 2835300 35aui 485466148546666666= 10400 05Mbari 485466148546666666= 10400 25GPai 485466148546666666= 10300 6 atm i 485466dE/da66666= 555, 00038i 485466dE/db66666= 555, 00038i 485466dE/dc66666= 555, 00038i 485466dE/dalpha6= 555, 00079i 485466dE/dbeta66= 555, 00010i 485466dE/dgamma6= 555- 00040 ====================== = Stress calcul81935 = ======================i i 485466148============= Inter5al Stress Tensor ==============i 48546S =55(555- 0000240s- 0000140s- 000014)i 4854661484240s- 0000140s- 0000340s- 000014)i 4854661484240s- 0000140s- 00001 66- 000025)i 485466148===================================================i 485466148|S|466148=5 4883600 4i 485466148pressure8= - 24100 41aui 485466148546666666= - 71 00 25Mbari 485466148546666666= - 71 00 05GPai 485466148546666666= - 70100 4 atm i Writing Crystallographic Informa1935 File:./perm5/diamondfcc111111.opt.cifi 48- cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm5/diamondfcc.movecs == Timing ==i cputime in seconds 48prologue4854:661 13748700 2 48main loop854:661 11021900 3i 4epilogue4854:661 5441520+01i 4total 54:661 12941 00 3i 4cputime/se=p:661 69759100 0 661484240ss,158 evalul81935s,66148466 linesearches)i iTime sp2nt doing total 54444se=pi 4FFTs :661 14342700 1s, 90776500 2 48dot products :661 13708000 255 86759600 1i 4geodesic8546 :661 27786700 2552817586500 0 55ffm_dgemm546 :661 00 00000 0 1 00000000 0i 4fmf_dgemm546 :661 00 00000 0 1 00000000 0i 4m_diagon ize :661 00 00000 0 1 00000000 0i 448- m_tredq6 :661 00 00000 0 1 00000000 0i 448- m_getdiags :661 00 00000 0 1 00000000 0i 448- m_tqliq6 :661 00 00000 0 1 00000000 0i 448- m_eigsrt :661 00 00000 0 1 00000000 0i 4exchange correl81935 :661 15008400 1s, 94989600 2 48local pseudopotentials :661 50048800 2552831676500 4i 4non-local pseudopotentials :661 47984400 1s, 30369900 1i 4hartree potentials :661 68918000 146 43619000 3i 4935-9358interac1935 :661 68443500 146 43318700 3i 4structure8fac1ors :661 24683000 0 1 15622200 2 48phase8fac1ors :661 00 00000 0 1 00000000 0i 4masking and packing :661 5015430+01552831743300 1i 4queue4fft :661 36145400 2552822876800 0i 4queue4fft (serial) :661 20930100 2552813246900 0i 4queue4fft (message passing):661 13452100 2552885140100 1i 4HFX potential :661 00 00000 0 1 00000000 0i 4qmmm5LJ :661 00 00000 0 1 00000000 0i 4qmmm5residual Q :661 00 00000 0 1 00000000 0i i 4854>>> JOB COMPLETED AT Sat Sep 11516:23:3642010 <<>> JOB STARTED AT Sat Sep 11516:23:3642010 <<i 48546614854666666a2=<55528001 554.72555528001 >i 48546614854666666a3=<5551.3655 2.36455538857 >i 48546reciprocal: b1=<5551.5365552800 6- 543 >i 48546614854666666b2=<55- 7685551.33 6- 543 >i 48546614854666666b3=<55528000555280005551.63 > i 48546l81tic2:61 a= 554.725555 b= 554.725555 c= 554.725i 4854661485466alpha= 559.9655beta= 559.9655gamma= 559.965i 48546volume :61 74.5i 48546ewald summa1935:6cut radius 55553.0040and 8i 48546614854666666666666madelung=51.79174707 i brillouin61252:i 48546number of81252 points:61 666i 48546number of8k-points is very6l8rg2 i comput81935al grids:i 48546densi1y cutoff= 72800055fft=5 16x5 16x5 16( 1875 waves 1875 per task)i 48546wavefnc cutoff= 3580005wavefunc1935 grids not printed1- number of8k-points is very6l8rg2 i technical paramee=.s:i 48546time step 555555588055555ficticious4mass 55i0 000. i 48546tolerance=.10000 612energy)5552810000 612densi1y)i 48546maximum itera1935s6 55551000 240510 9nner55100 outer ) = energy calcul81935 = i 485466148========8bundled8Grassma5n lmbfgs itera1935 ========i >>> ITERATION STARTED AT Sat Sep 11516:23:5242010 <<>> ITERATION ENDED AT Sat Sep 11516:23:5842010 << =55, 00000000000000000 00 66148=55, 00000000000000000 00 Wri19ng Crystallographic Informat935 File:./perm5/diamondfcc111111.op1.cifi 48- cell not shifted1(nwpw:cif_shift_cell .false.) output psi filename:./perm5/diamondfcc.movecs == Tim9ng ==i cputime in1secondsi 4prologue :55, 16445800 2 46main1loop :55, 5699340+01i 4epilogue :55, 5386200+01i 4total :55, 27531300 2 46cputime/step:55, 5699340+00 ( 48546105evalul81935s, 4 linesearches) Time sp2nt doing total step 46FFTs :55, 91434900 15, 91434900 2 46dot products :55, 23685300 15, 23685300 i 4geodesic8546 :55, 16695300 15, 16695300 i 4ffm_dgemm546 :55, 00000000 05, 00000000 0i 4fmf_dgemm546 :55, 00000000 05, 00000000 0i 4m_diagon ize :55, 00000000 05, 00000000 0i 448- m_tredq6 :55, 00000000 05, 00000000 0i 448- m_getdiags :55, 00000000 05, 00000000 0i 448- m_tqliq6 :55, 00000000 05, 00000000 0i 448- m_eigsrt :55, 00000000 05, 00000000 0i 4exchange correl81935 :55, 95330000 15, 95330000 2 46local pseudopotentials :55, 41103400 35, 41103400 4i 4non-local pseudopotentials :55, 29175300 5, 2917530-01i 4hartree potentials :55, 48534900 25, 48534900 3i 4i35-9358interac1935 :661 19130700 261 19130700 3i 4structure fac1ors :55, 17252200 15, 17252200 2 46phase fac1ors :55, 00000000 05, 00000000 0i 4masking and packing :55, 68950400 05, 6895040-01i 4queue fft6 :55, 23011300 15, 23011300 0i 4queue fft6(serial) :55, 13342300 15, 13342300 0i 4queue fft6(message passing):55, 85603900 05, 8560390-01i 4HFX potential :55, 00000000 05, 00000000 0i 4qmmm5LJ6 :55, 00000000 05, 00000000 0i 4qmmm5residual Q :55, 00000000 05, 00000000 0i i >>> JOB COMPLETED AT Sat Sep 11516:24:0442010 <<6"geomeery"i ---------------------------------i Output coordinates in angstroms6(scale by551.889725989 to convert to a.u.)i No.6666666Tag Charg2 X Y Z ---- ---------------- ---------- -------------- -------------- --------------i 1 C485466666666666666666 000066666 0000000066666 0000000066666 00000000i 2 C485466666666666666666 000066666 72201500666661.2505653266666 51054180i i L81tic26Paramee=.s i ------------------ i i l81tic2 vec1ors in angstroms6(scale by551.889725989 to convert to a.u.)i a1=<5552 1656661.251 5528001 >i 48546a2=<55528001 552.50055528001 >i 48546a3=<555287226661.251 552 041 >i 48546a 55555552.5005b=5555552.5005c 55555552.500i 48546alpha= 559.9665beta= 559.9665gamma= 559.966i 48546omega 555511.0i i reciprocal l81tic2 vec1ors in a.u.i i b1=<5551.53655- 768555280005>i 48546b2=<555280005551.33 65280005>i 48546b3=<55- 543 5- 543 551.6295>i i 48546Atomic8Mass i ----------- i i C4854666666666666612.000000i i i **********************************************************i *48546666666666666666666666666666666666666666666666666666*i *4854666666666666666NWPW BAND Calcul81935 666666666666666*i *48546666666666666666666666666666666666666666666666666666*i *48[(bundled8Grassma5/Stiefel manifold implement81935)]66*i *48546666666666666666666666666666666666666666666666666666*i *488888888[ NorthWest Chemisery6implement81935 ]666666666*i *48888888866666666666666666666666666666666666666666666666*i *4888888888888888vers935 #1.1055501/31/ 35,66666666666666*i *48888888888888886666666666666666666666666666666666666666*i *48A pseudopotential plane-wave band structure program666*i *48with Brillouin61252 sampling for op19mizing crystals, *i *48slabs, and polymers. Developed8by5Eric8J. Bylaska6666*i *48, Edoardo Apra, and Patrick Nichols.666666666666666666*i *48888888888888886666666666666666666666666666666666666666*i **********************************************************i >>> JOB STARTED AT Sat Sep 11516:24:0442010 <<i 48546614888888888a2=<55528001 554.72555528001 >i 48546614854666666a3=<5551.3655 2.36455538857 >i 48546reciprocal: b1=<5551.5365552800 6- 543 >i 48546614854666666b2=<55- 7685551.33 6- 543 >i 48546614854666666b3=<55528000555280005551.6295>ii 48546l81tic2:61 a= 554.725555 b= 554.725555 c= 554.725i 4854661485466alpha= 559.9665beta= 559.9665gamma= 559.966i 48546volume :61 74.5i 48546ewald summa1935:6cut radius 55553.0040and 8i 48546614854666666666666madelung=51.79174708 i brillouin61252:i 48546number of81252 points:61 666i 48546number of8k-points is very6l8rg2 i comput81935al grids:i 48546densi1y cutoff= 72800055fft=5 16x5 16x5 16( 1875 waves 1875 per task)i 48546wavefnc cutoff= 3580005wavefunc1935 grids not printed1- number of8k-points is very6l8rg2 i technical paramee=.s:i 48546time step 555555588055555ficticious4mass 55i0 000. i 48546tolerance=.10000 612energy)5552810000 612densi1y)i 48546maximum itera1935s6 55551000 240510 9nner55100 outer ) = energy calcul81935 = i 485466148========8bundled8Grassma5n lmbfgs itera1935 ========i >>> ITERATION STARTED AT Sat Sep 11516:24:2042010 <<>> ITERATION ENDED AT Sat Sep 11516:24:2542010 << =55, 00000000000000000 00 66148=55, 00000000000000000 00 ========================i=8Gradi2nt calcul81935 = ========================i Transl81935 force8removed: (556, 00000556, 00000556, 00000)i i 485466148=============8 I35 Gradi2nts8=================i I35 Posi1935s:i 48546611 C4854(556, 00000556, 00000556, 00000 )1- fixedi 48546612 C4854(556,1.364415 2.36323556, 96478 )1- fixedi I35 Forces:i 48546611 C4854(556, 00000556, 00000556, 00000 )i 48546612 C4854(556, 00000556, 00000556, 00000 )i 4854661C.O.M.4(556, 00000556, 00000556, 00000 )i 485466148===============================================i 485466148|F|5466148=55, 00000000 0i 448466148|F|/n9358 =55, 00000000 0i 448466148max|Fatom| 5552800 00000 0 24052800 eV/Angstrom)i i pseudopotential is not correctly formatted: C.cpp2 i i pseudopotential is not correctly formatted-bad brillioun 1252:i C.cpp2 i i Generated formatted_stress_filename: ./perm5/C.cpp2 ======================i=8Stress calcul81935 = ======================i i 485466148=============8ke8==============i 48546S =55(556-1.34130556, 67103556, 00 26 )i 4854661484(556, 00044556-1.16138556, 00045 )i 4854661484(556, 47450556, 47450556-1.42276 )i 485466148===================================================i 485466148|S|546614 5 246430+01i 444444444pressure = - 131E0 15aui 485466148546666666= - 38500 35Mbari 485466148546666666= - 38500 5 GPai 485466148546666666= - 38000 9 atm ======================i=8Stress calcul81935 = ======================i i 485466148=============8coulomb8==============i 48546S =55(556- 07778556, 039 255652800 09 )i 4854661484(556, 00015556- 06729556, 000155)i 4854661484(556, 02759556, 02759556- 08254 )i 485466148===================================================i 485466148|S|546614 5 1429600 0i 448466148pressure = - 7590- 15aui 485466148546666666= - 22300 25Mbari 485466148546666666= - 22300 4 GPai 485466148546666666= - 2200+08 atm ======================i=8Stress calcul81935 = ======================i i 485466148=============8local ==============i 48546S =55(5565 04935556- 02522556- 00036 )i 4854661484(556- 00063556, 04242556- 000635)i 4854661484(556- 01784556- 01784556, 05249 )i 485466148===================================================i 485466148|S|546614 5 9090500 1i 448466148pressure = 4810- 15aui 485466148546666666= 14100 25Mbari 485466148546666666= 14100 4 GPai 485466148546666666= 1400+08 atm ======================i=8Stress calcul81935 = ======================i i 485466148=============8nonlocal ==============i 48546S =55(5565 04720556- 02363556- 000 25)i 4854661484(556- 00004556, 04086556- 000045)i 4854661484(556- 01671556- 01671556, 050 7 )i 485466148===================================================i 485466148|S|546614 5 8673100 1i 448466148pressure = 4600- 15aui 485466148546666666= 13500 25Mbari 485466148546666666= 13500 4 GPai 485466148546666666= 1340+08 atm ======================i=8Stress calcul81935 = ======================i i 485466148=============8xc1 ==============i 48546S =55(5565 27193556- 13601556- 000035)i 4854661484(556- 000065565 23547556- 000065)i 4854661484(556- 09618556- 096185565 28844 )i 485466148===================================================i 485466148|S|546614 5 4995900 0i 448466148pressure = 26500 05aui 485466148546666666= 78000 25Mbari 485466148546666666= 78000 4 GPai 485466148546666666= 7700+08 atm ======================i=8Stress calcul81935 = ======================i i 485466148=============8xc ==============i 48546S =55(5565 27193556- 13601556- 000035)i 4854661484(556- 000065565 23547556- 000065)i 4854661484(556- 09618556- 096185565 28844 )i 485466148===================================================i 485466148|S|546614 5 4995900 0i 448466148pressure = 26500 05aui 485466148546666666= 78000 25Mbari 485466148546666666= 78000 4 GPai 485466148546666666= 7700+08 atm ======================i=8Stress calcul81935 = ======================i i 485466148=============8ewald ==============i 48546S =55(55651 05096556- 52523556, 00 16 )i 4854661484(556, 00029556, 91031556, 000295)i 4854661484(556- 37140556- 3713955651 11465 )i 485466148===================================================i 485466148|S|546614 5 193060+01i 444444444pressure = 28103E0 15aui 485466148546666666= 30200 35Mbari 485466148546666666= 30200 5 GPai 485466148546666666= 29800 9 atm ======================i=8Stress calcul81935 = ======================i i 485466148=============8total gradi2nt ==============i 48546S =55(5565 00037556- 000055565 00009 )i 4854661484(556, 000165565 00039556, 000165)i 4854661484(556- 00003556- 00003556 00036 )i 485466148===================================================i 485466148|S|546614 5 6920300 3i 444444444pressure = 2837200 35aui 485466148546666666= 10900 05Mbari 485466148546666666= 10900 2 GPai 485466148546666666= 10800 6 atm i dE/da66666= 556 00040i 485466dE/db66666= 556 00039i 485466dE/dc66666= 556 00040i 485466dE/dalpha6= 556 00082i 485466dE/dbeta66= 556 00015i 485466dE/dgamma6= 556- 00034 ======================i=8Stress calcul81935 = ======================i i 485466148=============8Inter5al Stress Tensor ==============i 48546S =55(556- 000 2556- 000 1556, 00000 )i 4854661485(556- 000 1556- 00004556- 000 15)i 4854661484(556, 00000556- 000 1556- 00002 )i 485466148===================================================i 485466148|S|546614 5 4995400 4i 444444444pressure = - 25100 45aui 485466148546666666= - 73800 25Mbari 485466148546666666= - 73800 0 GPai 485466148546666666= - 72800 4 atm i Wri19ng Crystallographic Informat935 File:./perm5/diamondfcc111111.op1.cifi 48- cell not shifted1(nwpw:cif_shift_cell .false.) output psi filename:./perm5/diamondfcc.movecs == Tim9ng ==i cputime in1secondsi 4prologue :55, 16962600 2 46main1loop :55, 31727500 2 46epilogue :55, 5389210+01i 4total :55, 54079300 2 46cputime/step:55, 31727500 14661484(556,46105evalul81935s, 3 linesearches) Time sp2nt doing total step 46FFTs :55, 96779800 15, 96779800 2 46dot products :55, 27618200 15, 27618200 i 4geodesic8546 :55, 13566900 15, 13566900 i 4ffm_dgemm546 :55, 00000000 05, 00000000 0i 4fmf_dgemm546 :55, 00000000 05, 00000000 0i 4m_diagon ize :55, 00000000 05, 00000000 0i 448- m_tredq6 :55, 00000000 05, 00000000 0i 448- m_getdiags :55, 00000000 05, 00000000 0i 448- m_tqliq6 :55, 00000000 05, 00000000 0i 448- m_eigsrt :55, 00000000 05, 00000000 0i 4exchange correl81935 :55, 10298500 05, 10298500 1i 4local pseudopotentials :55, 49848600 25, 49848600 3i 4non-local pseudopotentials :55, 80120200 05, 8012020-01i 4hartree potentials :55, 46484500 25, 46484500 3i 4i35-9358interac1935 :661 46717600 161 46717600 2 46structure fac1ors :55, 20775800 15, 20775800 2 46phase fac1ors :55, 00000000 05, 00000000 0i 4masking and packing :55, 14848100 15, 14848100 0i 4queue fft666666666666666666:55, 22795800 15, 22795800 0i 4queue fft6(serial) :55, 13211500 15, 13211500 0i 4queue fft6(message passing):55, 84866400 05, 8486640-01i 4HFX potential :55, 00000000 05, 00000000 0i 4qmmm5LJ6 :55, 00000000 05, 00000000 0i 4qmmm5residual Q :55, 00000000 05, 00000000 0i i >>> JOB COMPLETED AT Sat Sep 11516:24:5842010 <<6"geomeery"i ---------------------------------i Output coordinates in angstroms6(scale by551.889725989 to convert to a.u.)i No.6666666Tag Charg2 X Y Z ---- ---------------- ---------- -------------- -------------- --------------i 1 C485466666666666666666 000066666 0000000066666 0000000066666 00000000i 2 C485466666666666666666 000066666 72201500666661.2505653266666 51054180i i L81tic26Paramee=.s i ------------------ i i l81tic2 vec1ors in angstroms6(scale by551.889725989 to convert to a.u.)i a1=<5552 1656661.251 5528001 >i 48546a2=<55528001 552.50055528001 >i 48546a3=<555287226661.251 552 041 >i 48546a 55555552.5005b=5555552.5005c 55555552.500i 48546alpha= 559.9665beta= 559.9665gamma= 559.966i 48546omega 555511.0i i reciprocal l81tic2 vec1ors in a.u.i i b1=<5551.53655- 768555280005>i 48546b2=<555280005551.33 65280005>i 48546b3=<55- 543 5- 543 551.6295>i i 48546Atomic8Mass i ----------- i i C4854666666666666612.000000i i i ==============================================================================i 4854661488888888888888888888888internuclear distances 5------------------------------------------------------------------------------i 485466center 252 |485466center two |4atomic8units |48angstroms 5------------------------------------------------------------------------------i 4852 C4854666666666666|4851 C4854666666666666|485462.8943555|485461.53162 5------------------------------------------------------------------------------i 485466666666666666666666number of8included 9nternuclear distances: 1i ==============================================================================iiiii6Task46times46cpu: 186.5s wall: 211.0s i i NWChem Input Modulei -------------------i i i Summary6of8allocated global arrays -----------------------------------i 4No ac19ve global arrays i i 485466148888888888888888GA6St819stics for process8888 i 485466148546666666666666------------------------------ii 485466create 46destroy get485466put acc8546 scatter gather read&inc calls: 0 0 0 0 0 0 0 0 number of8processes/call52800e0 052800e0 052800e0 052800e0 052800e0 0 bytes total: 2800e0 052800e0 052800e0 052800e0 052800e0 052800e0 0 bytes remote: 2800e0 052800e0 052800e0 052800e0 052800e0 052800e0 0 Max memory consumed for8GA6by5this8process: 0 bytes i 485466148546666666666666666666666ACKNOWLEDGEMENTi 485466148546666666666666666666666---------------ii 48546666666Please use the following acknowledgem2nt where appropriate i 48546666666for results4obtained with NWChem:ii 48546666666High Performance Comput81935al Chemisery6Group, "NWChem, Ai 48546666666Comput81935al Chemisery6Package for Parallel Comput=.s, i 48546666666Vers935 5.1.1" (2008),6Pacific8Northwest N81935al Laboratory,i 48546666666Richland, Was