argument 1 = brucite.nw ============================== echo of input deck ============================== title "brucite testing - using P-3m1 symmetry" echo memory 1500 mb permanent_dir ./perm scratch_dir ./perm geometry nocenter noautosym noautoz print system crystal lat_a 3.14979 lat_b 3.14979 lat_c 4.7702 alpha 90.0 beta 90.0 gamma 120.0 end symmetry P-3m1 Mg 0.00000 0.00000 0.00000 O 0.33333 0.66667 0.22030 H 0.33333 0.66667 0.41300 end set nwpw:cif_filename brucite #turn on pseudopotential filtering set nwpw:kbpp_ray .true. set nwpw:kbpp_filter .true. #***** setup the nwpw gamma point code **** nwpw ewald_rcut 3.0 ewald_ncut 8 xc pbe96 lmbfgs monkhorst-pack 2 2 1 #np_dimensions -1 -1 4 end driver clear maxiter 21 end set includestress .true. # tell driver to optimize unit cell set includelattice .true. task band optimize ignore ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.1 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2010 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = we17860 program = nwchem date = Tue Jan 31 19:06:30 2012 compiled = Tue_Jan_31_17:06:37_2012 source = /Users/bylaska/nwchem-releases/nwchem nwchem branch = Development input = brucite.nw prefix = brucite. data base = ./perm/brucite.db status = startup nproc = 1 time left = -1s Memory information ------------------ heap = 49152001 doubles = 375.0 Mbytes stack = 49152001 doubles = 375.0 Mbytes global = 98304000 doubles = 750.0 Mbytes (distinct from heap & stack) total = 196608002 doubles = 1500.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = ./perm 0 scratch = ./perm NWChem Input Module ------------------- brucite testing - using P-3m1 symmetry -------------------------------------- !!!!!!!!! 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 Mg 12.0000 0.00000000 0.00000000 0.00000000 2 O 8.0000 0.90926605 1.57489500 1.05087506 3 O 8.0000 1.81853210 0.00000000 3.71932494 4 H 1.0000 0.90926605 1.57489500 1.97009260 5 H 1.0000 1.81853210 0.00000000 2.80010740 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.728 -1.575 0.000 > a2=< 0.000 3.150 0.000 > a3=< 0.000 0.000 4.770 > a= 3.150 b= 3.150 c= 4.770 alpha= 90.000 beta= 90.000 gamma= 120.000 omega= 41.0 reciprocal lattice vectors in a.u. b1=< 1.219 0.000 -0.000 > b2=< 0.609 1.056 -0.000 > b3=< 0.000 0.000 0.697 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 Symmetry information -------------------- Group name P-3m1 Group number 164 Group order 12 No. of unique centers 3 Setting number 1 Symmetry unique atoms 1 2 4 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 O | 1 Mg | 3.96905 | 2.10033 4 H | 2 O | 1.73707 | 0.91922 5 H | 3 O | 1.73707 | 0.91922 ------------------------------------------------------------------------------ number of included internuclear distances: 3 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 1 Mg | 2 O | 4 H | 120.02 ------------------------------------------------------------------------------ number of included internuclear angles: 1 ============================================================================== Deleted DRIVER restart files NWChem Geometry Optimization ---------------------------- brucite testing - using P-3m1 symmetry 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) = 21 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 LATTICE GRADIENTS !!!!! Using diagonal initial Hessian The initial hessian 1 2 3 4 5 6 7 8 1 28.5530 -14.4491 -0.2010 -10.3219 5.1610 -0.0000 -10.0938 5.1610 2 -14.4491 28.5530 0.2010 5.1610 -10.0938 -0.1153 5.1610 -10.3219 3 -0.2010 0.2010 58.1478 -0.0000 -0.1153 -16.0745 0.1153 0.0000 4 -10.3219 5.1610 -0.0000 14.3939 -7.1970 0.0000 -0.5028 0.2514 5 5.1610 -10.0938 -0.1153 -7.1970 14.1717 0.1441 0.2514 -0.5028 6 -0.0000 -0.1153 -16.0745 0.0000 0.1441 58.3474 0.0000 -0.0000 7 -10.0938 5.1610 0.1153 -0.5028 0.2514 0.0000 14.1717 -7.1970 8 5.1610 -10.3219 0.0000 0.2514 -0.5028 -0.0000 -7.1970 14.3939 9 0.1153 0.0000 -16.0745 0.0000 -0.0000 -3.5259 -0.1441 -0.0000 10 -1.2374 0.6187 -0.0000 -0.3096 0.1548 -0.0000 -0.3808 0.1904 11 0.6187 -1.1893 -0.0455 0.1548 -0.3096 -0.0000 0.1904 -0.3808 12 -0.0000 -0.0455 -7.1846 -0.0000 -0.0000 -25.4615 -0.0000 0.0000 13 -1.1893 0.6187 0.0455 -0.3808 0.1904 -0.0000 -0.3096 0.1548 14 0.6187 -1.2374 0.0000 0.1904 -0.3808 0.0000 0.1548 -0.3096 15 0.0455 0.0000 -7.1846 -0.0000 0.0000 -1.6161 -0.0000 -0.0000 9 10 11 12 13 14 15 16 1 0.1153 -1.2374 0.6187 -0.0000 -1.1893 0.6187 0.0455 0.0000 2 0.0000 0.6187 -1.1893 -0.0455 0.6187 -1.2374 0.0000 0.0000 3 -16.0745 -0.0000 -0.0455 -7.1846 0.0455 0.0000 -7.1846 0.0000 4 0.0000 -0.3096 0.1548 -0.0000 -0.3808 0.1904 -0.0000 0.0000 5 -0.0000 0.1548 -0.3096 -0.0000 0.1904 -0.3808 0.0000 0.0000 6 -3.5259 -0.0000 -0.0000 -25.4615 -0.0000 0.0000 -1.6161 0.0000 7 -0.1441 -0.3808 0.1904 -0.0000 -0.3096 0.1548 -0.0000 0.0000 8 -0.0000 0.1904 -0.3808 0.0000 0.1548 -0.3096 -0.0000 0.0000 9 58.3474 -0.0000 0.0000 -1.6161 -0.0000 -0.0000 -25.4615 0.0000 10 -0.0000 14.1717 -1.7267 0.0000 -0.8349 0.4175 -0.0000 0.0000 11 0.0000 -1.7267 14.1717 0.0569 0.4175 -0.8349 0.0000 0.0000 12 -1.6161 0.0000 0.0569 43.8250 -0.0000 0.0000 -0.7979 0.0000 13 -0.0000 -0.8349 0.4175 -0.0000 14.1717 -1.7267 -0.0569 0.0000 14 -0.0000 0.4175 -0.8349 0.0000 -1.7267 14.1717 0.0000 0.0000 15 -25.4615 -0.0000 0.0000 -0.7979 -0.0569 0.0000 43.8250 0.0000 16 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7807 17 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0500 18 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 17 18 19 20 21 16 0.0500 -0.0010 0.0000 0.0000 0.0000 17 1.7807 -0.0010 0.0000 0.0000 0.0000 18 -0.0010 1.3404 0.0000 0.0000 0.0000 19 0.0000 0.0000 300.0000 0.0000 0.0000 20 0.0000 0.0000 0.0000 300.0000 0.0000 21 0.0000 0.0000 0.0000 0.0000 300.0000 -------- 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 Mg 12.0000 0.00000000 0.00000000 0.00000000 2 O 8.0000 0.90926605 1.57489500 1.05087506 3 O 8.0000 1.81853210 0.00000000 3.71932494 4 H 1.0000 0.90926605 1.57489500 1.97009260 5 H 1.0000 1.81853210 0.00000000 2.80010740 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.728 -1.575 0.000 > a2=< 0.000 3.150 0.000 > a3=< 0.000 0.000 4.770 > a= 3.150 b= 3.150 c= 4.770 alpha= 90.000 beta= 90.000 gamma= 120.000 omega= 41.0 reciprocal lattice vectors in a.u. b1=< 1.219 0.000 -0.000 > b2=< 0.609 1.056 -0.000 > b3=< -0.000 0.000 0.697 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 Symmetry information -------------------- Group name P-3m1 Group number 164 Group order 12 No. of unique centers 3 Setting number 1 Symmetry unique atoms 1 2 4 library name resolved from: compiled reference NWCHEM_NWPW_LIBRARY set to: library name resolved from: compiled reference NWCHEM_NWPW_LIBRARY set to: library name resolved from: compiled reference NWCHEM_NWPW_LIBRARY set to: ********************************************************** * * * 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 Tue Jan 31 19:06:30 2012 <<< ================ input data ======================== library name resolved from: compiled reference NWCHEM_NWPW_LIBRARY set to: Generating 1d pseudopotential for Mg Generated formatted_filename: ./perm/Mg.cpp - Spline fitted, nray= 4485 - - filtered - library name resolved from: compiled reference NWCHEM_NWPW_LIBRARY set to: Generating 1d pseudopotential for O Generated formatted_filename: ./perm/O.cpp - Spline fitted, nray= 4485 - - filtered - library name resolved from: compiled reference NWCHEM_NWPW_LIBRARY set to: Generating 1d pseudopotential for H Generated formatted_filename: ./perm/H.cpp - Spline fitted, nray= 4485 - - filtered - random planewave guess, initial psi:brucite.movecs - spin, nalpha, nbeta: 1 8 0 input psi filename:./perm/brucite.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.999958E+00 ( 0.700004E+01) - error(after)= 0.124345E-13 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.997608E+00 ( 0.700239E+01) - error(after)= 0.133227E-13 ( 0.800000E+01) number of processors used: 1 processor grid : 1 x 1 x 1 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.712 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.155 -2.976 0.000 > a2=< 0.000 5.952 0.000 > a3=< 0.000 0.000 9.014 > reciprocal: b1=< 1.219 0.000 -0.000 > b2=< 0.609 1.056 -0.000 > b3=< -0.000 0.000 0.697 > lattice: a= 5.952 b= 5.952 c= 9.014 alpha= 90.000 beta= 90.000 gamma= 120.000 volume : 276.6 ewald summation: cut radius= 3.00 and 8 madelung= 1.61745099 brillouin zone: number of zone points: 2 weight= 0.500 ks=< 0.250 0.250 -0.000 >, k=< 0.457 0.264 -0.000> weight= 0.500 ks=< 0.250 -0.250 0.000 >, k=< 0.152 -0.264 -0.000> computational grids: density cutoff=100.000 fft= 24x 24x 42( 12515 waves 12515 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4677 waves 4677 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4694 waves 4694 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Tue Jan 31 19:06:44 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 steepest descent iterations performed 10 -0.3141685812E+02 -0.54272E+00 0.39467E+01 - 10 steepest descent iterations performed 20 -0.3376042146E+02 -0.77080E-01 0.76912E-01 - 10 steepest descent iterations performed 30 -0.3425159169E+02 -0.21071E-01 0.16298E-01 - 10 steepest descent iterations performed 40 -0.3438917445E+02 -0.27710E-02 0.28293E-02 50 -0.3440401479E+02 -0.14883E-03 0.37814E-03 60 -0.3440443814E+02 -0.12397E-04 0.87409E-05 70 -0.3440448027E+02 -0.90936E-06 0.14888E-05 80 -0.3440448277E+02 -0.68093E-07 0.47430E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Tue Jan 31 19:07:09 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3440448277E+02 ( -0.68809E+01/ion) total orbital energy: -0.2654541250E+01 ( -0.33182E+00/electron) hartree energy : 0.1166296669E+02 ( 0.14579E+01/electron) exc-corr energy : -0.8595581783E+01 ( -0.10744E+01/electron) ion-ion energy : -0.2238090816E+02 ( -0.44762E+01/ion) K.S. kinetic energy : 0.2417600240E+02 ( 0.30220E+01/electron) K.S. V_l energy : -0.3731248365E+02 ( -0.46641E+01/electron) K.S. V_nl energy : -0.1954478271E+01 ( -0.24431E+00/electron) K.S. V_Hart energy : 0.2332593339E+02 ( 0.29157E+01/electron) K.S. V_xc energy : -0.1088951512E+02 ( -0.13612E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1109800670E+01 Brillouin zone point: 1 weight= 0.500000 k =< 0.250 0.250 -0.000> . =< 0.457 0.264 -0.000> orbital energies: 0.4102512E-01 ( 1.116eV) occ=1.000 0.1490385E-01 ( 0.406eV) occ=1.000 -0.6456437E-02 ( -0.176eV) occ=1.000 -0.2800873E-01 ( -0.762eV) occ=1.000 -0.9755572E-01 ( -2.655eV) occ=1.000 -0.1372914E+00 ( -3.736eV) occ=1.000 -0.5690950E+00 ( -15.486eV) occ=1.000 -0.5818649E+00 ( -15.833eV) occ=1.000 Brillouin zone point: 2 weight= 0.500000 k =< 0.250 -0.250 0.000> . =< 0.152 -0.264 -0.000> orbital energies: 0.6407547E-01 ( 1.744eV) occ=1.000 0.3369233E-01 ( 0.917eV) occ=1.000 0.2051622E-01 ( 0.558eV) occ=1.000 -0.2207441E-02 ( -0.060eV) occ=1.000 -0.7555101E-01 ( -2.056eV) occ=1.000 -0.1671328E+00 ( -4.548eV) occ=1.000 -0.5669715E+00 ( -15.428eV) occ=1.000 -0.5966193E+00 ( -16.235eV) occ=1.000 Total BAND energy : -0.3440448277E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00001 -0.00002 0.00002) ============= Ion Gradients ================= Ion Forces: 1 Mg ( -0.00001 0.00002 -0.00001 ) 2 O ( 0.00062 -0.00109 -0.02920 ) 3 O ( -0.00061 0.00106 0.02922 ) 4 H ( 0.00016 -0.00025 0.02881 ) 5 H ( -0.00017 0.00030 -0.02884 ) C.O.M. ( -0.00000 -0.00000 -0.00000 ) =============================================== |F| = 0.580609E-01 |F|/nion = 0.116122E-01 max|Fatom|= 0.292423E-01 ( 1.504eV/Angstrom) Generated formatted_stress_filename: ./perm/Mg.cpp2 - Spline fitted, nray= 4485 - - filtered - Generated formatted_stress_filename: ./perm/O.cpp2 - Spline fitted, nray= 4485 - - filtered - Generated formatted_stress_filename: ./perm/H.cpp2 - Spline fitted, nray= 4485 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.01266 0.00097 -0.00006 ) ( -0.00619 0.01406 0.00010 ) ( -0.00010 0.00011 -0.00357 ) =================================================== |S| = 0.20243E-01 pressure = 0.772E-02 au = 0.227E+01 Mbar = 0.227E+03 GPa = 0.224E+07 atm dE/da = 0.01406 dE/db = 0.01406 dE/dc = -0.00357 dE/dalpha = -0.00063 dE/dbeta = 0.00059 dE/dgamma = -0.00578 Writing Crystallographic Information File:./perm/brucite.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/brucite.movecs == Timing == cputime in seconds prologue : 0.135767E+02 main loop : 0.375529E+02 epilogue : 0.149516E+00 total : 0.512791E+02 cputime/step: 0.171474E+00 ( 219 evalulations, 79 linesearches) Time spent doing total step FFTs : 0.273690E+01 0.124973E-01 dot products : 0.480892E+01 0.219585E-01 geodesic : 0.302870E+01 0.138297E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.445585E+01 0.203463E-01 local pseudopotentials : 0.897800E-02 0.409954E-04 non-local pseudopotentials : 0.166495E+01 0.760249E-02 hartree potentials : 0.508740E-01 0.232301E-03 ion-ion interaction : 0.240268E+00 0.109711E-02 structure factors : 0.106800E+00 0.487671E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.134278E+01 0.613140E-02 queue fft : 0.114724E+02 0.523852E-01 queue fft (serial) : 0.677780E+01 0.309488E-01 queue fft (message passing): 0.426995E+01 0.194975E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Jan 31 19:07:21 2012 <<< @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- @ 0 -34.40448277 0.0D+00 0.26337 0.11428 0.00000 0.00000 52.0 ********************************************************** * * * 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 Tue Jan 31 19:07:21 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone:Mg.cpp Generated formatted_filename: ./perm/Mg.cpp - Spline fitted, nray= 4490 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:O.cpp pseudopotential is not correctly formatted---bad brillioun zone:O.cpp Generated formatted_filename: ./perm/O.cpp - Spline fitted, nray= 4490 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:H.cpp pseudopotential is not correctly formatted---bad brillioun zone:H.cpp Generated formatted_filename: ./perm/H.cpp - Spline fitted, nray= 4490 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/brucite.movecs number of processors used: 1 processor grid : 1 x 1 x 1 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.712 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.148 -2.972 0.000 > a2=< 0.000 5.945 0.000 > a3=< 0.000 0.000 9.017 > reciprocal: b1=< 1.220 0.000 -0.000 > b2=< 0.610 1.057 -0.000 > b3=< -0.000 0.000 0.697 > lattice: a= 5.945 b= 5.945 c= 9.017 alpha= 90.000 beta= 90.000 gamma= 120.000 volume : 276.0 ewald summation: cut radius= 3.00 and 8 madelung= 1.61633504 brillouin zone: number of zone points: 2 weight= 0.500 ks=< 0.250 0.250 -0.000 >, k=< 0.458 0.264 -0.000> weight= 0.500 ks=< 0.250 -0.250 0.000 >, k=< 0.153 -0.264 0.000> computational grids: density cutoff=100.000 fft= 24x 24x 42( 12515 waves 12515 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4677 waves 4677 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4694 waves 4694 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Tue Jan 31 19:07:33 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3440613611E+02 -0.44052E-04 0.51565E-02 20 -0.3440625369E+02 -0.15004E-05 0.94904E-05 30 -0.3440625732E+02 -0.92322E-07 0.32434E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Tue Jan 31 19:07:41 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3440625732E+02 ( -0.68813E+01/ion) total orbital energy: -0.2586210158E+01 ( -0.32328E+00/electron) hartree energy : 0.1154218329E+02 ( 0.14428E+01/electron) exc-corr energy : -0.8567245028E+01 ( -0.10709E+01/electron) ion-ion energy : -0.2256328684E+02 ( -0.45127E+01/ion) K.S. kinetic energy : 0.2404382216E+02 ( 0.30055E+01/electron) K.S. V_l energy : -0.3696514509E+02 ( -0.46206E+01/electron) K.S. V_nl energy : -0.1896585813E+01 ( -0.23707E+00/electron) K.S. V_Hart energy : 0.2308436659E+02 ( 0.28855E+01/electron) K.S. V_xc energy : -0.1085266800E+02 ( -0.13566E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1107562356E+01 Brillouin zone point: 1 weight= 0.500000 k =< 0.250 0.250 -0.000> . =< 0.458 0.264 -0.000> orbital energies: 0.4279596E-01 ( 1.165eV) occ=1.000 0.1590564E-01 ( 0.433eV) occ=1.000 -0.5460929E-02 ( -0.149eV) occ=1.000 -0.2719510E-01 ( -0.740eV) occ=1.000 -0.9128643E-01 ( -2.484eV) occ=1.000 -0.1324806E+00 ( -3.605eV) occ=1.000 -0.5596835E+00 ( -15.230eV) occ=1.000 -0.5730226E+00 ( -15.593eV) occ=1.000 Brillouin zone point: 2 weight= 0.500000 k =< 0.250 -0.250 0.000> . =< 0.153 -0.264 0.000> orbital energies: 0.6591411E-01 ( 1.794eV) occ=1.000 0.3480082E-01 ( 0.947eV) occ=1.000 0.2173738E-01 ( 0.592eV) occ=1.000 -0.1248735E-02 ( -0.034eV) occ=1.000 -0.6799539E-01 ( -1.850eV) occ=1.000 -0.1630760E+00 ( -4.438eV) occ=1.000 -0.5574609E+00 ( -15.169eV) occ=1.000 -0.5884539E+00 ( -16.013eV) occ=1.000 Total BAND energy : -0.3440625732E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 Writing Crystallographic Information File:./perm/brucite.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/brucite.movecs == Timing == cputime in seconds prologue : 0.119225E+02 main loop : 0.739640E+01 epilogue : 0.372600E-01 total : 0.193562E+02 cputime/step: 0.113791E+00 ( 65 evalulations, 29 linesearches) Time spent doing total step FFTs : 0.800034E+00 0.123082E-01 dot products : 0.134429E+01 0.206814E-01 geodesic : 0.103800E+01 0.159692E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.131552E+01 0.202388E-01 local pseudopotentials : 0.930000E-03 0.143077E-04 non-local pseudopotentials : 0.477696E+00 0.734917E-02 hartree potentials : 0.169880E-01 0.261354E-03 ion-ion interaction : 0.314300E-01 0.483538E-03 structure factors : 0.317400E-01 0.488308E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.395864E+00 0.609022E-02 queue fft : 0.344698E+01 0.530305E-01 queue fft (serial) : 0.206567E+01 0.317795E-01 queue fft (message passing): 0.125693E+01 0.193374E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Jan 31 19:07:41 2012 <<< Line search: step= 1.00 grad=-3.9D-03 hess= 2.1D-03 energy= -34.406257 mode=accept new step= 1.00 predicted energy= -34.406257 -------- Step 1 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00000000 0.00000000 0.00000000 2 O 8.0000 0.90809341 1.57286392 1.03909963 3 O 8.0000 1.81618682 0.00000000 3.73250228 4 H 1.0000 0.90809341 1.57286392 1.99199901 5 H 1.0000 1.81618682 0.00000000 2.77960290 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.724 -1.573 0.000 > a2=< 0.000 3.146 0.000 > a3=< 0.000 0.000 4.772 > a= 3.146 b= 3.146 c= 4.772 alpha= 90.000 beta= 90.000 gamma= 120.000 omega= 40.9 reciprocal lattice vectors in a.u. b1=< 1.220 0.000 -0.000 > b2=< 0.610 1.057 -0.000 > b3=< -0.000 0.000 0.697 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 Symmetry information -------------------- Group name P-3m1 Group number 164 Group order 12 No. of unique centers 3 Setting number 1 Symmetry unique atoms 1 2 4 ********************************************************** * * * 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 Tue Jan 31 19:07:41 2012 <<< ================ input data ======================== input psi filename:./perm/brucite.movecs number of processors used: 1 processor grid : 1 x 1 x 1 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.712 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.148 -2.972 0.000 > a2=< 0.000 5.945 0.000 > a3=< 0.000 0.000 9.017 > reciprocal: b1=< 1.220 0.000 -0.000 > b2=< 0.610 1.057 -0.000 > b3=< -0.000 0.000 0.697 > lattice: a= 5.945 b= 5.945 c= 9.017 alpha= 90.000 beta= 90.000 gamma= 120.000 volume : 276.0 ewald summation: cut radius= 3.00 and 8 madelung= 1.61633504 brillouin zone: number of zone points: 2 weight= 0.500 ks=< 0.250 0.250 -0.000 >, k=< 0.458 0.264 -0.000> weight= 0.500 ks=< 0.250 -0.250 0.000 >, k=< 0.153 -0.264 0.000> computational grids: density cutoff=100.000 fft= 24x 24x 42( 12515 waves 12515 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4677 waves 4677 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4694 waves 4694 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Tue Jan 31 19:07:41 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3440625736E+02 -0.38093E-07 0.14900E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Tue Jan 31 19:07:42 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3440625736E+02 ( -0.68813E+01/ion) total orbital energy: -0.2586217211E+01 ( -0.32328E+00/electron) hartree energy : 0.1154217564E+02 ( 0.14428E+01/electron) exc-corr energy : -0.8567243083E+01 ( -0.10709E+01/electron) ion-ion energy : -0.2256328684E+02 ( -0.45127E+01/ion) K.S. kinetic energy : 0.2404381247E+02 ( 0.30055E+01/electron) K.S. V_l energy : -0.3696513180E+02 ( -0.46206E+01/electron) K.S. V_nl energy : -0.1896583740E+01 ( -0.23707E+00/electron) K.S. V_Hart energy : 0.2308435128E+02 ( 0.28855E+01/electron) K.S. V_xc energy : -0.1085266542E+02 ( -0.13566E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1107562693E+01 Brillouin zone point: 1 weight= 0.500000 k =< 0.250 0.250 -0.000> . =< 0.458 0.264 -0.000> orbital energies: 0.4279546E-01 ( 1.165eV) occ=1.000 0.1590518E-01 ( 0.433eV) occ=1.000 -0.5461329E-02 ( -0.149eV) occ=1.000 -0.2719543E-01 ( -0.740eV) occ=1.000 -0.9128666E-01 ( -2.484eV) occ=1.000 -0.1324808E+00 ( -3.605eV) occ=1.000 -0.5596842E+00 ( -15.230eV) occ=1.000 -0.5730233E+00 ( -15.593eV) occ=1.000 Brillouin zone point: 2 weight= 0.500000 k =< 0.250 -0.250 0.000> . =< 0.153 -0.264 0.000> orbital energies: 0.6591360E-01 ( 1.794eV) occ=1.000 0.3480039E-01 ( 0.947eV) occ=1.000 0.2173692E-01 ( 0.591eV) occ=1.000 -0.1249157E-02 ( -0.034eV) occ=1.000 -0.6799565E-01 ( -1.850eV) occ=1.000 -0.1630761E+00 ( -4.438eV) occ=1.000 -0.5574616E+00 ( -15.169eV) occ=1.000 -0.5884545E+00 ( -16.013eV) occ=1.000 Total BAND energy : -0.3440625736E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 -0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: 1 Mg ( -0.00000 0.00000 -0.00000 ) 2 O ( 0.00069 -0.00120 0.00430 ) 3 O ( -0.00069 0.00119 -0.00430 ) 4 H ( 0.00016 -0.00028 -0.00180 ) 5 H ( -0.00016 0.00028 0.00181 ) C.O.M. ( -0.00000 -0.00000 0.00000 ) =============================================== |F| = 0.689635E-02 |F|/nion = 0.137927E-02 max|Fatom|= 0.451884E-02 ( 0.232eV/Angstrom) pseudopotential is not correctly formatted:Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:Mg.cpp2 Generated formatted_stress_filename: ./perm/Mg.cpp2 - Spline fitted, nray= 4490 - - filtered - pseudopotential is not correctly formatted:O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:O.cpp2 Generated formatted_stress_filename: ./perm/O.cpp2 - Spline fitted, nray= 4490 - - filtered - pseudopotential is not correctly formatted:H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:H.cpp2 Generated formatted_stress_filename: ./perm/H.cpp2 - Spline fitted, nray= 4490 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.01103 0.00011 -0.00006 ) ( -0.00624 0.01267 0.00010 ) ( -0.00010 0.00010 0.00753 ) =================================================== |S| = 0.19433E-01 pressure = 0.104E-01 au = 0.306E+01 Mbar = 0.306E+03 GPa = 0.302E+07 atm dE/da = 0.01267 dE/db = 0.01267 dE/dc = 0.00753 dE/dalpha = -0.00061 dE/dbeta = 0.00061 dE/dgamma = -0.00067 Writing Crystallographic Information File:./perm/brucite.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/brucite.movecs == Timing == cputime in seconds prologue : 0.268646E+00 main loop : 0.127823E+02 epilogue : 0.826600E-01 total : 0.131337E+02 cputime/step: 0.255647E+01 ( 5 evalulations, 1 linesearches) Time spent doing total step FFTs : 0.100544E+00 0.201088E-01 dot products : 0.894380E-01 0.178876E-01 geodesic : 0.319200E-01 0.638400E-02 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.121098E+00 0.242196E-01 local pseudopotentials : 0.775000E-02 0.155000E-02 non-local pseudopotentials : 0.927120E-01 0.185424E-01 hartree potentials : 0.152800E-02 0.305600E-03 ion-ion interaction : 0.168074E+00 0.336148E-01 structure factors : 0.938000E-02 0.187600E-02 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.605700E-01 0.121140E-01 queue fft : 0.257580E+00 0.515160E-01 queue fft (serial) : 0.152316E+00 0.304632E-01 queue fft (message passing): 0.958300E-01 0.191660E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Jan 31 19:07:54 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -34.40625736 -1.8D-03 0.03880 0.01403 0.00291 0.00768 84.5 ********************************************************** * * * 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 Tue Jan 31 19:07:54 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone:Mg.cpp Generated formatted_filename: ./perm/Mg.cpp - Spline fitted, nray= 4492 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:O.cpp pseudopotential is not correctly formatted---bad brillioun zone:O.cpp Generated formatted_filename: ./perm/O.cpp - Spline fitted, nray= 4492 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:H.cpp pseudopotential is not correctly formatted---bad brillioun zone:H.cpp Generated formatted_filename: ./perm/H.cpp - Spline fitted, nray= 4492 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/brucite.movecs number of processors used: 1 processor grid : 1 x 1 x 1 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.712 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.142 -2.968 0.000 > a2=< 0.000 5.937 0.000 > a3=< 0.000 0.000 9.011 > reciprocal: b1=< 1.222 0.000 -0.000 > b2=< 0.611 1.058 -0.000 > b3=< -0.000 0.000 0.697 > lattice: a= 5.937 b= 5.937 c= 9.011 alpha= 90.000 beta= 90.000 gamma= 120.000 volume : 275.1 ewald summation: cut radius= 3.00 and 8 madelung= 1.61591235 brillouin zone: number of zone points: 2 weight= 0.500 ks=< 0.250 0.250 -0.000 >, k=< 0.458 0.265 -0.000> weight= 0.500 ks=< 0.250 -0.250 0.000 >, k=< 0.153 -0.265 0.000> computational grids: density cutoff=100.000 fft= 24x 24x 42( 12515 waves 12515 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4677 waves 4677 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4694 waves 4694 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Tue Jan 31 19:08:06 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3440651537E+02 -0.11107E-05 0.16617E-03 20 -0.3440651729E+02 -0.70152E-07 0.67178E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Tue Jan 31 19:08:10 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3440651729E+02 ( -0.68813E+01/ion) total orbital energy: -0.2579213163E+01 ( -0.32240E+00/electron) hartree energy : 0.1152671447E+02 ( 0.14408E+01/electron) exc-corr energy : -0.8570986344E+01 ( -0.10714E+01/electron) ion-ion energy : -0.2258711789E+02 ( -0.45174E+01/ion) K.S. kinetic energy : 0.2405901414E+02 ( 0.30074E+01/electron) K.S. V_l energy : -0.3693258079E+02 ( -0.46166E+01/electron) K.S. V_nl energy : -0.1901560875E+01 ( -0.23770E+00/electron) K.S. V_Hart energy : 0.2305342894E+02 ( 0.28817E+01/electron) K.S. V_xc energy : -0.1085751458E+02 ( -0.13572E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1107203610E+01 Brillouin zone point: 1 weight= 0.500000 k =< 0.250 0.250 -0.000> . =< 0.458 0.265 -0.000> orbital energies: 0.4347525E-01 ( 1.183eV) occ=1.000 0.1657552E-01 ( 0.451eV) occ=1.000 -0.4929779E-02 ( -0.134eV) occ=1.000 -0.2657469E-01 ( -0.723eV) occ=1.000 -0.9097516E-01 ( -2.476eV) occ=1.000 -0.1322185E+00 ( -3.598eV) occ=1.000 -0.5595264E+00 ( -15.226eV) occ=1.000 -0.5729200E+00 ( -15.590eV) occ=1.000 Brillouin zone point: 2 weight= 0.500000 k =< 0.250 -0.250 0.000> . =< 0.153 -0.265 0.000> orbital energies: 0.6673991E-01 ( 1.816eV) occ=1.000 0.3569325E-01 ( 0.971eV) occ=1.000 0.2240422E-01 ( 0.610eV) occ=1.000 -0.5800683E-03 ( -0.016eV) occ=1.000 -0.6772345E-01 ( -1.843eV) occ=1.000 -0.1629065E+00 ( -4.433eV) occ=1.000 -0.5573166E+00 ( -15.165eV) occ=1.000 -0.5884301E+00 ( -16.012eV) occ=1.000 Total BAND energy : -0.3440651729E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 Writing Crystallographic Information File:./perm/brucite.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/brucite.movecs == Timing == cputime in seconds prologue : 0.119146E+02 main loop : 0.429507E+01 epilogue : 0.379000E-01 total : 0.162476E+02 cputime/step: 0.113028E+00 ( 38 evalulations, 17 linesearches) Time spent doing total step FFTs : 0.467586E+00 0.123049E-01 dot products : 0.771742E+00 0.203090E-01 geodesic : 0.584530E+00 0.153824E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.769126E+00 0.202402E-01 local pseudopotentials : 0.928000E-03 0.244211E-04 non-local pseudopotentials : 0.280490E+00 0.738132E-02 hartree potentials : 0.100440E-01 0.264316E-03 ion-ion interaction : 0.208840E-01 0.549579E-03 structure factors : 0.192920E-01 0.507684E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.233980E+00 0.615737E-02 queue fft : 0.200367E+01 0.527281E-01 queue fft (serial) : 0.120200E+01 0.316317E-01 queue fft (message passing): 0.729554E+00 0.191988E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Jan 31 19:08:10 2012 <<< Line search: step= 1.00 grad=-2.8D-04 hess= 1.6D-05 energy= -34.406517 mode=restrict new step= 4.00 predicted energy= -34.407108 -------- Step 2 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00000000 0.00000000 0.00000000 2 O 8.0000 0.90346071 1.56483985 1.04603826 3 O 8.0000 1.80692142 0.00000000 3.71262963 4 H 1.0000 0.90346071 1.56483985 1.98784232 5 H 1.0000 1.80692142 0.00000000 2.77082557 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.710 -1.565 0.000 > a2=< 0.000 3.130 0.000 > a3=< 0.000 0.000 4.759 > a= 3.130 b= 3.130 c= 4.759 alpha= 90.000 beta= 90.000 gamma= 120.000 omega= 40.4 reciprocal lattice vectors in a.u. b1=< 1.227 0.000 -0.000 > b2=< 0.613 1.062 -0.000 > b3=< -0.000 0.000 0.699 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 Symmetry information -------------------- Group name P-3m1 Group number 164 Group order 12 No. of unique centers 3 Setting number 1 Symmetry unique atoms 1 2 4 ********************************************************** * * * 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 Tue Jan 31 19:08:10 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone:Mg.cpp Generated formatted_filename: ./perm/Mg.cpp - Spline fitted, nray= 4497 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:O.cpp pseudopotential is not correctly formatted---bad brillioun zone:O.cpp Generated formatted_filename: ./perm/O.cpp - Spline fitted, nray= 4497 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:H.cpp pseudopotential is not correctly formatted---bad brillioun zone:H.cpp Generated formatted_filename: ./perm/H.cpp - Spline fitted, nray= 4497 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/brucite.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.818661E-05 ( 0.799999E+01) - error(after)= 0.115463E-13 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.114163E-04 ( 0.799999E+01) - error(after)= 0.106581E-13 ( 0.800000E+01) number of processors used: 1 processor grid : 1 x 1 x 1 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.712 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.122 -2.957 0.000 > a2=< 0.000 5.914 0.000 > a3=< 0.000 0.000 8.993 > reciprocal: b1=< 1.227 0.000 -0.000 > b2=< 0.613 1.062 -0.000 > b3=< -0.000 0.000 0.699 > lattice: a= 5.914 b= 5.914 c= 8.993 alpha= 90.000 beta= 90.000 gamma= 120.000 volume : 272.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.61463519 brillouin zone: number of zone points: 2 weight= 0.500 ks=< 0.250 0.250 -0.000 >, k=< 0.460 0.266 -0.000> weight= 0.500 ks=< 0.250 -0.250 0.000 >, k=< 0.153 -0.266 0.000> computational grids: density cutoff=100.000 fft= 24x 24x 42( 12379 waves 12379 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4607 waves 4607 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4604 waves 4604 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Tue Jan 31 19:08:22 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3440614115E+02 -0.99403E-05 0.15066E-02 20 -0.3440615956E+02 -0.22701E-06 0.68535E-06 30 -0.3440615989E+02 -0.69368E-07 0.38653E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Tue Jan 31 19:08:28 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3440615989E+02 ( -0.68812E+01/ion) total orbital energy: -0.2557375736E+01 ( -0.31967E+00/electron) hartree energy : 0.1148062797E+02 ( 0.14351E+01/electron) exc-corr energy : -0.8582119360E+01 ( -0.10728E+01/electron) ion-ion energy : -0.2265799505E+02 ( -0.45316E+01/ion) K.S. kinetic energy : 0.2410265050E+02 ( 0.30128E+01/electron) K.S. V_l energy : -0.3683405401E+02 ( -0.46043E+01/electron) K.S. V_nl energy : -0.1915269944E+01 ( -0.23941E+00/electron) K.S. V_Hart energy : 0.2296125595E+02 ( 0.28702E+01/electron) K.S. V_xc energy : -0.1087195823E+02 ( -0.13590E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1106103507E+01 Brillouin zone point: 1 weight= 0.500000 k =< 0.250 0.250 -0.000> . =< 0.460 0.266 -0.000> orbital energies: 0.4565499E-01 ( 1.242eV) occ=1.000 0.1868365E-01 ( 0.508eV) occ=1.000 -0.3286883E-02 ( -0.089eV) occ=1.000 -0.2464667E-01 ( -0.671eV) occ=1.000 -0.9001288E-01 ( -2.449eV) occ=1.000 -0.1314173E+00 ( -3.576eV) occ=1.000 -0.5590795E+00 ( -15.213eV) occ=1.000 -0.5726415E+00 ( -15.582eV) occ=1.000 Brillouin zone point: 2 weight= 0.500000 k =< 0.250 -0.250 0.000> . =< 0.153 -0.266 0.000> orbital energies: 0.6935114E-01 ( 1.887eV) occ=1.000 0.3850312E-01 ( 1.048eV) occ=1.000 0.2450903E-01 ( 0.667eV) occ=1.000 0.1509993E-02 ( 0.041eV) occ=1.000 -0.6685667E-01 ( -1.819eV) occ=1.000 -0.1623538E+00 ( -4.418eV) occ=1.000 -0.5569022E+00 ( -15.154eV) occ=1.000 -0.5883902E+00 ( -16.011eV) occ=1.000 Total BAND energy : -0.3440615989E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 -0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: 1 Mg ( -0.00000 0.00000 -0.00000 ) 2 O ( 0.00070 -0.00121 -0.00580 ) 3 O ( -0.00070 0.00121 0.00580 ) 4 H ( 0.00017 -0.00030 0.00749 ) 5 H ( -0.00017 0.00030 -0.00749 ) C.O.M. ( 0.00000 0.00000 -0.00000 ) =============================================== |F| = 0.135493E-01 |F|/nion = 0.270987E-02 max|Fatom|= 0.749459E-02 ( 0.385eV/Angstrom) pseudopotential is not correctly formatted:Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:Mg.cpp2 Generated formatted_stress_filename: ./perm/Mg.cpp2 - Spline fitted, nray= 4497 - - filtered - pseudopotential is not correctly formatted:O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:O.cpp2 Generated formatted_stress_filename: ./perm/O.cpp2 - Spline fitted, nray= 4497 - - filtered - pseudopotential is not correctly formatted:H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:H.cpp2 Generated formatted_stress_filename: ./perm/H.cpp2 - Spline fitted, nray= 4497 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00966 -0.00073 -0.00007 ) ( -0.00642 0.01158 0.00012 ) ( -0.00012 0.00012 0.00394 ) =================================================== |S| = 0.16878E-01 pressure = 0.840E-02 au = 0.247E+01 Mbar = 0.247E+03 GPa = 0.244E+07 atm dE/da = 0.01158 dE/db = 0.01158 dE/dc = 0.00394 dE/dalpha = -0.00072 dE/dbeta = 0.00072 dE/dgamma = 0.00432 Writing Crystallographic Information File:./perm/brucite.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/brucite.movecs == Timing == cputime in seconds prologue : 0.119350E+02 main loop : 0.181918E+02 epilogue : 0.674760E-01 total : 0.301942E+02 cputime/step: 0.343241E+00 ( 53 evalulations, 23 linesearches) Time spent doing total step FFTs : 0.692358E+00 0.130634E-01 dot products : 0.110610E+01 0.208698E-01 geodesic : 0.801392E+00 0.151206E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.109304E+01 0.206234E-01 local pseudopotentials : 0.769800E-02 0.145245E-03 non-local pseudopotentials : 0.441122E+00 0.832306E-02 hartree potentials : 0.132560E-01 0.250113E-03 ion-ion interaction : 0.187614E+00 0.353989E-02 structure factors : 0.309980E-01 0.584868E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.343386E+00 0.647898E-02 queue fft : 0.276724E+01 0.522121E-01 queue fft (serial) : 0.163774E+01 0.309008E-01 queue fft (message passing): 0.102477E+01 0.193353E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Jan 31 19:08:40 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 2 -34.40615989 9.7D-05 0.06732 0.02674 0.01079 0.03033 131.0 Restricting overall step due to uphill motion. alpha= 0.50 ********************************************************** * * * 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 Tue Jan 31 19:08:40 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone:Mg.cpp Generated formatted_filename: ./perm/Mg.cpp - Spline fitted, nray= 4498 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:O.cpp pseudopotential is not correctly formatted---bad brillioun zone:O.cpp Generated formatted_filename: ./perm/O.cpp - Spline fitted, nray= 4498 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:H.cpp pseudopotential is not correctly formatted---bad brillioun zone:H.cpp Generated formatted_filename: ./perm/H.cpp - Spline fitted, nray= 4498 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/brucite.movecs number of processors used: 1 processor grid : 1 x 1 x 1 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.712 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.118 -2.955 0.000 > a2=< 0.000 5.910 0.000 > a3=< 0.000 0.000 8.990 > reciprocal: b1=< 1.228 0.000 -0.000 > b2=< 0.614 1.063 -0.000 > b3=< -0.000 0.000 0.699 > lattice: a= 5.910 b= 5.910 c= 8.990 alpha= 90.000 beta= 90.000 gamma= 120.000 volume : 272.0 ewald summation: cut radius= 3.00 and 8 madelung= 1.61430114 brillouin zone: number of zone points: 2 weight= 0.500 ks=< 0.250 0.250 -0.000 >, k=< 0.460 0.266 -0.000> weight= 0.500 ks=< 0.250 -0.250 0.000 >, k=< 0.153 -0.266 0.000> computational grids: density cutoff=100.000 fft= 24x 24x 42( 12379 waves 12379 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4607 waves 4607 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4604 waves 4604 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Tue Jan 31 19:08:52 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3440631132E+02 -0.21955E-06 0.12576E-04 20 -0.3440631168E+02 -0.82453E-07 0.14723E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Tue Jan 31 19:08:56 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3440631168E+02 ( -0.68813E+01/ion) total orbital energy: -0.2547793810E+01 ( -0.31847E+00/electron) hartree energy : 0.1146196531E+02 ( 0.14327E+01/electron) exc-corr energy : -0.8581142935E+01 ( -0.10726E+01/electron) ion-ion energy : -0.2268608454E+02 ( -0.45372E+01/ion) K.S. kinetic energy : 0.2409752843E+02 ( 0.30122E+01/electron) K.S. V_l energy : -0.3678614211E+02 ( -0.45983E+01/electron) K.S. V_nl energy : -0.1912435843E+01 ( -0.23905E+00/electron) K.S. V_Hart energy : 0.2292393063E+02 ( 0.28655E+01/electron) K.S. V_xc energy : -0.1087067492E+02 ( -0.13588E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1105728428E+01 Brillouin zone point: 1 weight= 0.500000 k =< 0.250 0.250 -0.000> . =< 0.460 0.266 -0.000> orbital energies: 0.4612831E-01 ( 1.255eV) occ=1.000 0.1908568E-01 ( 0.519eV) occ=1.000 -0.2951046E-02 ( -0.080eV) occ=1.000 -0.2428202E-01 ( -0.661eV) occ=1.000 -0.8928206E-01 ( -2.430eV) occ=1.000 -0.1308446E+00 ( -3.560eV) occ=1.000 -0.5581331E+00 ( -15.188eV) occ=1.000 -0.5717746E+00 ( -15.559eV) occ=1.000 Brillouin zone point: 2 weight= 0.500000 k =< 0.250 -0.250 0.000> . =< 0.153 -0.266 0.000> orbital energies: 0.6990130E-01 ( 1.902eV) occ=1.000 0.3902784E-01 ( 1.062eV) occ=1.000 0.2492612E-01 ( 0.678eV) occ=1.000 0.1911268E-02 ( 0.052eV) occ=1.000 -0.6603012E-01 ( -1.797eV) occ=1.000 -0.1618985E+00 ( -4.406eV) occ=1.000 -0.5559537E+00 ( -15.128eV) occ=1.000 -0.5876246E+00 ( -15.990eV) occ=1.000 Total BAND energy : -0.3440631168E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 Writing Crystallographic Information File:./perm/brucite.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/brucite.movecs == Timing == cputime in seconds prologue : 0.118859E+02 main loop : 0.346024E+01 epilogue : 0.742520E-01 total : 0.154204E+02 cputime/step: 0.111621E+00 ( 31 evalulations, 13 linesearches) Time spent doing total step FFTs : 0.380984E+00 0.122898E-01 dot products : 0.604938E+00 0.195141E-01 geodesic : 0.447204E+00 0.144259E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.624558E+00 0.201470E-01 local pseudopotentials : 0.922000E-03 0.297419E-04 non-local pseudopotentials : 0.227610E+00 0.734226E-02 hartree potentials : 0.774600E-02 0.249871E-03 ion-ion interaction : 0.208060E-01 0.671161E-03 structure factors : 0.159260E-01 0.513742E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.191568E+00 0.617961E-02 queue fft : 0.162745E+01 0.524984E-01 queue fft (serial) : 0.975166E+00 0.314570E-01 queue fft (message passing): 0.592084E+00 0.190995E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Jan 31 19:08:56 2012 <<< Line search: step= 0.50 grad=-3.4D-04 hess= 6.4D-05 energy= -34.406312 mode=restrict new step= 2.00 predicted energy= -34.406576 -------- Step 3 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00000000 0.00000000 0.00000000 2 O 8.0000 0.90090468 1.56041267 1.04567648 3 O 8.0000 1.80180935 0.00000000 3.70846823 4 H 1.0000 0.90090468 1.56041267 1.99525492 5 H 1.0000 1.80180935 0.00000000 2.75888979 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.703 -1.560 0.000 > a2=< 0.000 3.121 0.000 > a3=< 0.000 0.000 4.754 > a= 3.121 b= 3.121 c= 4.754 alpha= 90.000 beta= 90.000 gamma= 120.000 omega= 40.1 reciprocal lattice vectors in a.u. b1=< 1.230 0.000 -0.000 > b2=< 0.615 1.065 -0.000 > b3=< -0.000 0.000 0.699 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 Symmetry information -------------------- Group name P-3m1 Group number 164 Group order 12 No. of unique centers 3 Setting number 1 Symmetry unique atoms 1 2 4 ********************************************************** * * * 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 Tue Jan 31 19:08:56 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone:Mg.cpp Generated formatted_filename: ./perm/Mg.cpp - Spline fitted, nray= 4503 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:O.cpp pseudopotential is not correctly formatted---bad brillioun zone:O.cpp Generated formatted_filename: ./perm/O.cpp - Spline fitted, nray= 4503 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:H.cpp pseudopotential is not correctly formatted---bad brillioun zone:H.cpp Generated formatted_filename: ./perm/H.cpp - Spline fitted, nray= 4503 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/brucite.movecs number of processors used: 1 processor grid : 1 x 1 x 1 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.712 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.107 -2.949 0.000 > a2=< 0.000 5.898 0.000 > a3=< 0.000 0.000 8.984 > reciprocal: b1=< 1.230 0.000 -0.000 > b2=< 0.615 1.065 -0.000 > b3=< -0.000 0.000 0.699 > lattice: a= 5.898 b= 5.898 c= 8.984 alpha= 90.000 beta= 90.000 gamma= 120.000 volume : 270.6 ewald summation: cut radius= 3.00 and 8 madelung= 1.61329454 brillouin zone: number of zone points: 2 weight= 0.500 ks=< 0.250 0.250 -0.000 >, k=< 0.461 0.266 -0.000> weight= 0.500 ks=< 0.250 -0.250 0.000 >, k=< 0.154 -0.266 0.000> computational grids: density cutoff=100.000 fft= 24x 24x 42( 12379 waves 12379 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4607 waves 4607 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4604 waves 4604 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Tue Jan 31 19:09:08 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3440669809E+02 -0.20709E-05 0.11312E-03 20 -0.3440670308E+02 -0.63574E-07 0.22555E-06 30 -0.3440670313E+02 -0.42495E-07 0.51495E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Tue Jan 31 19:09:13 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3440670313E+02 ( -0.68813E+01/ion) total orbital energy: -0.2518717623E+01 ( -0.31484E+00/electron) hartree energy : 0.1140666372E+02 ( 0.14258E+01/electron) exc-corr energy : -0.8578351640E+01 ( -0.10723E+01/electron) ion-ion energy : -0.2276999460E+02 ( -0.45540E+01/ion) K.S. kinetic energy : 0.2408212394E+02 ( 0.30103E+01/electron) K.S. V_l energy : -0.3664340435E+02 ( -0.45804E+01/electron) K.S. V_nl energy : -0.1903740192E+01 ( -0.23797E+00/electron) K.S. V_Hart energy : 0.2281332743E+02 ( 0.28517E+01/electron) K.S. V_xc energy : -0.1086702445E+02 ( -0.13584E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1104588683E+01 Brillouin zone point: 1 weight= 0.500000 k =< 0.250 0.250 -0.000> . =< 0.461 0.266 -0.000> orbital energies: 0.4757928E-01 ( 1.295eV) occ=1.000 0.2031828E-01 ( 0.553eV) occ=1.000 -0.1933959E-02 ( -0.053eV) occ=1.000 -0.2317081E-01 ( -0.631eV) occ=1.000 -0.8706114E-01 ( -2.369eV) occ=1.000 -0.1291072E+00 ( -3.513eV) occ=1.000 -0.5552847E+00 ( -15.110eV) occ=1.000 -0.5691661E+00 ( -15.488eV) occ=1.000 Brillouin zone point: 2 weight= 0.500000 k =< 0.250 -0.250 0.000> . =< 0.154 -0.266 0.000> orbital energies: 0.7158757E-01 ( 1.948eV) occ=1.000 0.4063475E-01 ( 1.106eV) occ=1.000 0.2620612E-01 ( 0.713eV) occ=1.000 0.3140096E-02 ( 0.085eV) occ=1.000 -0.6351656E-01 ( -1.728eV) occ=1.000 -0.1605204E+00 ( -4.368eV) occ=1.000 -0.5530999E+00 ( -15.051eV) occ=1.000 -0.5853230E+00 ( -15.928eV) occ=1.000 Total BAND energy : -0.3440670313E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 -0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: 1 Mg ( -0.00000 0.00000 -0.00000 ) 2 O ( 0.00072 -0.00125 0.00135 ) 3 O ( -0.00072 0.00125 -0.00135 ) 4 H ( 0.00018 -0.00031 0.00081 ) 5 H ( -0.00018 0.00031 -0.00081 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.306091E-02 |F|/nion = 0.612182E-03 max|Fatom|= 0.197600E-02 ( 0.102eV/Angstrom) pseudopotential is not correctly formatted:Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:Mg.cpp2 Generated formatted_stress_filename: ./perm/Mg.cpp2 - Spline fitted, nray= 4503 - - filtered - pseudopotential is not correctly formatted:O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:O.cpp2 Generated formatted_stress_filename: ./perm/O.cpp2 - Spline fitted, nray= 4503 - - filtered - pseudopotential is not correctly formatted:H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:H.cpp2 Generated formatted_stress_filename: ./perm/H.cpp2 - Spline fitted, nray= 4503 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00827 -0.00152 -0.00008 ) ( -0.00653 0.01042 0.00013 ) ( -0.00013 0.00013 0.00644 ) =================================================== |S| = 0.16230E-01 pressure = 0.838E-02 au = 0.246E+01 Mbar = 0.246E+03 GPa = 0.243E+07 atm dE/da = 0.01042 dE/db = 0.01042 dE/dc = 0.00644 dE/dalpha = -0.00079 dE/dbeta = 0.00079 dE/dgamma = 0.00894 Writing Crystallographic Information File:./perm/brucite.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/brucite.movecs == Timing == cputime in seconds prologue : 0.118829E+02 main loop : 0.176259E+02 epilogue : 0.662380E-01 total : 0.295750E+02 cputime/step: 0.359711E+00 ( 49 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.635520E+00 0.129698E-01 dot products : 0.100612E+01 0.205331E-01 geodesic : 0.725830E+00 0.148129E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.100237E+01 0.204566E-01 local pseudopotentials : 0.768600E-02 0.156857E-03 non-local pseudopotentials : 0.409640E+00 0.836000E-02 hartree potentials : 0.122120E-01 0.249224E-03 ion-ion interaction : 0.187410E+00 0.382469E-02 structure factors : 0.290620E-01 0.593102E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.316988E+00 0.646914E-02 queue fft : 0.252794E+01 0.515906E-01 queue fft (serial) : 0.149807E+01 0.305728E-01 queue fft (message passing): 0.934814E+00 0.190778E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Jan 31 19:09:25 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 3 -34.40670313 -5.4D-04 0.01216 0.00651 0.00552 0.01673 176.0 Restricting overall step due to uphill motion. alpha= 0.90 ********************************************************** * * * 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 Tue Jan 31 19:09:25 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone:Mg.cpp Generated formatted_filename: ./perm/Mg.cpp - Spline fitted, nray= 4505 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:O.cpp pseudopotential is not correctly formatted---bad brillioun zone:O.cpp Generated formatted_filename: ./perm/O.cpp - Spline fitted, nray= 4505 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:H.cpp pseudopotential is not correctly formatted---bad brillioun zone:H.cpp Generated formatted_filename: ./perm/H.cpp - Spline fitted, nray= 4505 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/brucite.movecs number of processors used: 1 processor grid : 1 x 1 x 1 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.712 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.100 -2.945 0.000 > a2=< 0.000 5.889 0.000 > a3=< 0.000 0.000 8.977 > reciprocal: b1=< 1.232 0.000 -0.000 > b2=< 0.616 1.067 -0.000 > b3=< -0.000 0.000 0.700 > lattice: a= 5.889 b= 5.889 c= 8.977 alpha= 90.000 beta= 90.000 gamma= 120.000 volume : 269.6 ewald summation: cut radius= 3.00 and 8 madelung= 1.61283198 brillouin zone: number of zone points: 2 weight= 0.500 ks=< 0.250 0.250 -0.000 >, k=< 0.462 0.267 -0.000> weight= 0.500 ks=< 0.250 -0.250 0.000 >, k=< 0.154 -0.267 0.000> computational grids: density cutoff=100.000 fft= 24x 24x 42( 12379 waves 12379 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4607 waves 4607 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4604 waves 4604 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Tue Jan 31 19:09:37 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3440690206E+02 -0.10993E-05 0.11534E-03 20 -0.3440690404E+02 -0.80701E-07 0.87509E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Tue Jan 31 19:09:42 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3440690404E+02 ( -0.68814E+01/ion) total orbital energy: -0.2504434369E+01 ( -0.31305E+00/electron) hartree energy : 0.1137853075E+02 ( 0.14223E+01/electron) exc-corr energy : -0.8579647999E+01 ( -0.10725E+01/electron) ion-ion energy : -0.2281298882E+02 ( -0.45626E+01/ion) K.S. kinetic energy : 0.2408623733E+02 ( 0.30108E+01/electron) K.S. V_l energy : -0.3657501801E+02 ( -0.45719E+01/electron) K.S. V_nl energy : -0.1904017295E+01 ( -0.23800E+00/electron) K.S. V_Hart energy : 0.2275706150E+02 ( 0.28446E+01/electron) K.S. V_xc energy : -0.1086869790E+02 ( -0.13586E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1103977817E+01 Brillouin zone point: 1 weight= 0.500000 k =< 0.250 0.250 -0.000> . =< 0.462 0.267 -0.000> orbital energies: 0.4850389E-01 ( 1.320eV) occ=1.000 0.2115863E-01 ( 0.576eV) occ=1.000 -0.1253737E-02 ( -0.034eV) occ=1.000 -0.2241040E-01 ( -0.610eV) occ=1.000 -0.8611513E-01 ( -2.343eV) occ=1.000 -0.1283409E+00 ( -3.492eV) occ=1.000 -0.5542205E+00 ( -15.081eV) occ=1.000 -0.5682247E+00 ( -15.462eV) occ=1.000 Brillouin zone point: 2 weight= 0.500000 k =< 0.250 -0.250 0.000> . =< 0.154 -0.267 0.000> orbital energies: 0.7268452E-01 ( 1.978eV) occ=1.000 0.4173930E-01 ( 1.136eV) occ=1.000 0.2706792E-01 ( 0.737eV) occ=1.000 0.3980999E-02 ( 0.108eV) occ=1.000 -0.6250953E-01 ( -1.701eV) occ=1.000 -0.1599260E+00 ( -4.352eV) occ=1.000 -0.5520343E+00 ( -15.022eV) occ=1.000 -0.5845344E+00 ( -15.906eV) occ=1.000 Total BAND energy : -0.3440690404E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 Writing Crystallographic Information File:./perm/brucite.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/brucite.movecs == Timing == cputime in seconds prologue : 0.118816E+02 main loop : 0.427025E+01 epilogue : 0.376380E-01 total : 0.161895E+02 cputime/step: 0.112375E+00 ( 38 evalulations, 17 linesearches) Time spent doing total step FFTs : 0.464622E+00 0.122269E-01 dot products : 0.776514E+00 0.204346E-01 geodesic : 0.578940E+00 0.152353E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.764544E+00 0.201196E-01 local pseudopotentials : 0.922000E-03 0.242632E-04 non-local pseudopotentials : 0.277390E+00 0.729974E-02 hartree potentials : 0.954800E-02 0.251263E-03 ion-ion interaction : 0.207820E-01 0.546895E-03 structure factors : 0.188920E-01 0.497158E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.232240E+00 0.611158E-02 queue fft : 0.199297E+01 0.524467E-01 queue fft (serial) : 0.119249E+01 0.313813E-01 queue fft (message passing): 0.726852E+00 0.191277E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Jan 31 19:09:42 2012 <<< Line search: step= 0.90 grad=-2.6D-04 hess= 4.2D-05 energy= -34.406904 mode=downhill new step= 3.13 predicted energy= -34.407111 -------- Step 4 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00000000 0.00000000 0.00000000 2 O 8.0000 0.89652539 1.55282753 1.04983550 3 O 8.0000 1.79305078 0.00000000 3.69187682 4 H 1.0000 0.89652539 1.55282753 2.00020385 5 H 1.0000 1.79305078 0.00000000 2.74150847 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.690 -1.553 0.000 > a2=< 0.000 3.106 0.000 > a3=< 0.000 0.000 4.742 > a= 3.106 b= 3.106 c= 4.742 alpha= 90.000 beta= 90.000 gamma= 120.000 omega= 39.6 reciprocal lattice vectors in a.u. b1=< 1.236 0.000 -0.000 > b2=< 0.618 1.071 -0.000 > b3=< -0.000 0.000 0.701 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 Symmetry information -------------------- Group name P-3m1 Group number 164 Group order 12 No. of unique centers 3 Setting number 1 Symmetry unique atoms 1 2 4 ********************************************************** * * * 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 Tue Jan 31 19:09:42 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone:Mg.cpp Generated formatted_filename: ./perm/Mg.cpp - Spline fitted, nray= 4509 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:O.cpp pseudopotential is not correctly formatted---bad brillioun zone:O.cpp Generated formatted_filename: ./perm/O.cpp - Spline fitted, nray= 4509 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:H.cpp pseudopotential is not correctly formatted---bad brillioun zone:H.cpp Generated formatted_filename: ./perm/H.cpp - Spline fitted, nray= 4509 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/brucite.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.126555E-04 ( 0.799999E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.122148E-04 ( 0.799999E+01) - error(after)= 0.266454E-14 ( 0.800000E+01) number of processors used: 1 processor grid : 1 x 1 x 1 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.083 -2.934 0.000 > a2=< 0.000 5.869 0.000 > a3=< 0.000 0.000 8.961 > reciprocal: b1=< 1.236 0.000 -0.000 > b2=< 0.618 1.071 -0.000 > b3=< -0.000 0.000 0.701 > lattice: a= 5.869 b= 5.869 c= 8.961 alpha= 90.000 beta= 90.000 gamma= 120.000 volume : 267.3 ewald summation: cut radius= 3.00 and 8 madelung= 1.61167984 brillouin zone: number of zone points: 2 weight= 0.500 ks=< 0.250 0.250 -0.000 >, k=< 0.464 0.268 -0.000> weight= 0.500 ks=< 0.250 -0.250 0.000 >, k=< 0.155 -0.268 0.000> computational grids: density cutoff=100.000 fft= 24x 24x 42( 12183 waves 12183 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4499 waves 4499 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4504 waves 4504 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Tue Jan 31 19:09:54 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3440621699E+02 -0.64249E-05 0.71181E-03 20 -0.3440622953E+02 -0.16741E-06 0.52492E-06 30 -0.3440622971E+02 -0.73740E-07 0.31218E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Tue Jan 31 19:09:59 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3440622971E+02 ( -0.68812E+01/ion) total orbital energy: -0.2469303497E+01 ( -0.30866E+00/electron) hartree energy : 0.1130747860E+02 ( 0.14134E+01/electron) exc-corr energy : -0.8582382143E+01 ( -0.10728E+01/electron) ion-ion energy : -0.2291931798E+02 ( -0.45839E+01/ion) K.S. kinetic energy : 0.2409195204E+02 ( 0.30115E+01/electron) K.S. V_l energy : -0.3640175883E+02 ( -0.45502E+01/electron) K.S. V_nl energy : -0.1902201406E+01 ( -0.23778E+00/electron) K.S. V_Hart energy : 0.2261495721E+02 ( 0.28269E+01/electron) K.S. V_xc energy : -0.1087225252E+02 ( -0.13590E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1102494953E+01 Brillouin zone point: 1 weight= 0.500000 k =< 0.250 0.250 -0.000> . =< 0.464 0.268 -0.000> orbital energies: 0.5083489E-01 ( 1.383eV) occ=1.000 0.2330326E-01 ( 0.634eV) occ=1.000 0.4693216E-03 ( 0.013eV) occ=1.000 -0.2051588E-01 ( -0.558eV) occ=1.000 -0.8378838E-01 ( -2.280eV) occ=1.000 -0.1264423E+00 ( -3.441eV) occ=1.000 -0.5516847E+00 ( -15.012eV) occ=1.000 -0.5659966E+00 ( -15.402eV) occ=1.000 Brillouin zone point: 2 weight= 0.500000 k =< 0.250 -0.250 0.000> . =< 0.155 -0.268 0.000> orbital energies: 0.7541270E-01 ( 2.052eV) occ=1.000 0.4446950E-01 ( 1.210eV) occ=1.000 0.2922928E-01 ( 0.795eV) occ=1.000 0.6090927E-02 ( 0.166eV) occ=1.000 -0.6003040E-01 ( -1.634eV) occ=1.000 -0.1584724E+00 ( -4.312eV) occ=1.000 -0.5494961E+00 ( -14.953eV) occ=1.000 -0.5826867E+00 ( -15.856eV) occ=1.000 Total BAND energy : -0.3440622971E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 -0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: 1 Mg ( -0.00000 -0.00000 -0.00000 ) 2 O ( 0.00072 -0.00125 0.00170 ) 3 O ( -0.00072 0.00125 -0.00170 ) 4 H ( 0.00020 -0.00034 0.00014 ) 5 H ( -0.00020 0.00034 -0.00014 ) C.O.M. ( -0.00000 0.00000 -0.00000 ) =============================================== |F| = 0.320368E-02 |F|/nion = 0.640736E-03 max|Fatom|= 0.222712E-02 ( 0.115eV/Angstrom) pseudopotential is not correctly formatted:Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:Mg.cpp2 Generated formatted_stress_filename: ./perm/Mg.cpp2 - Spline fitted, nray= 4509 - - filtered - pseudopotential is not correctly formatted:O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:O.cpp2 Generated formatted_stress_filename: ./perm/O.cpp2 - Spline fitted, nray= 4509 - - filtered - pseudopotential is not correctly formatted:H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:H.cpp2 Generated formatted_stress_filename: ./perm/H.cpp2 - Spline fitted, nray= 4509 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00669 -0.00253 -0.00009 ) ( -0.00678 0.00919 0.00015 ) ( -0.00015 0.00015 0.00676 ) =================================================== |S| = 0.15078E-01 pressure = 0.755E-02 au = 0.222E+01 Mbar = 0.222E+03 GPa = 0.219E+07 atm dE/da = 0.00919 dE/db = 0.00919 dE/dc = 0.00676 dE/dalpha = -0.00090 dE/dbeta = 0.00090 dE/dgamma = 0.01483 Writing Crystallographic Information File:./perm/brucite.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/brucite.movecs == Timing == cputime in seconds prologue : 0.118818E+02 main loop : 0.177859E+02 epilogue : 0.677320E-01 total : 0.297354E+02 cputime/step: 0.355718E+00 ( 50 evalulations, 22 linesearches) Time spent doing total step FFTs : 0.648544E+00 0.129709E-01 dot products : 0.101349E+01 0.202698E-01 geodesic : 0.731384E+00 0.146277E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.102538E+01 0.205076E-01 local pseudopotentials : 0.756600E-02 0.151320E-03 non-local pseudopotentials : 0.403042E+00 0.806084E-02 hartree potentials : 0.121760E-01 0.243520E-03 ion-ion interaction : 0.187558E+00 0.375116E-02 structure factors : 0.289140E-01 0.578280E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.322180E+00 0.644360E-02 queue fft : 0.256791E+01 0.513582E-01 queue fft (serial) : 0.152053E+01 0.304107E-01 queue fft (message passing): 0.956638E+00 0.191328E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Jan 31 19:10:11 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 4 -34.40622971 4.7D-04 0.01519 0.00658 0.01026 0.02867 221.9 Restricting overall step due to uphill motion. alpha= 0.50 ********************************************************** * * * 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 Tue Jan 31 19:10:11 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone:Mg.cpp Generated formatted_filename: ./perm/Mg.cpp - Spline fitted, nray= 4510 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:O.cpp pseudopotential is not correctly formatted---bad brillioun zone:O.cpp Generated formatted_filename: ./perm/O.cpp - Spline fitted, nray= 4510 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:H.cpp pseudopotential is not correctly formatted---bad brillioun zone:H.cpp Generated formatted_filename: ./perm/H.cpp - Spline fitted, nray= 4510 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/brucite.movecs number of processors used: 1 processor grid : 1 x 1 x 1 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.078 -2.932 0.000 > a2=< 0.000 5.864 0.000 > a3=< 0.000 0.000 8.956 > reciprocal: b1=< 1.237 0.000 -0.000 > b2=< 0.619 1.071 -0.000 > b3=< -0.000 0.000 0.702 > lattice: a= 5.864 b= 5.864 c= 8.956 alpha= 90.000 beta= 90.000 gamma= 120.000 volume : 266.7 ewald summation: cut radius= 3.00 and 8 madelung= 1.61145023 brillouin zone: number of zone points: 2 weight= 0.500 ks=< 0.250 0.250 -0.000 >, k=< 0.464 0.268 -0.000> weight= 0.500 ks=< 0.250 -0.250 0.000 >, k=< 0.155 -0.268 0.000> computational grids: density cutoff=100.000 fft= 24x 24x 42( 12183 waves 12183 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4499 waves 4499 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4504 waves 4504 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Tue Jan 31 19:10:23 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3440635784E+02 -0.39589E-06 0.46622E-04 20 -0.3440635844E+02 -0.80713E-07 0.21144E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Tue Jan 31 19:10:27 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3440635844E+02 ( -0.68813E+01/ion) total orbital energy: -0.2460767159E+01 ( -0.30760E+00/electron) hartree energy : 0.1129120007E+02 ( 0.14114E+01/electron) exc-corr energy : -0.8583404614E+01 ( -0.10729E+01/electron) ion-ion energy : -0.2294455524E+02 ( -0.45889E+01/ion) K.S. kinetic energy : 0.2409541794E+02 ( 0.30119E+01/electron) K.S. V_l energy : -0.3636236102E+02 ( -0.45453E+01/electron) K.S. V_nl energy : -0.1902655576E+01 ( -0.23783E+00/electron) K.S. V_Hart energy : 0.2258240014E+02 ( 0.28228E+01/electron) K.S. V_xc energy : -0.1087356865E+02 ( -0.13592E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1102125938E+01 Brillouin zone point: 1 weight= 0.500000 k =< 0.250 0.250 -0.000> . =< 0.464 0.268 -0.000> orbital energies: 0.5141065E-01 ( 1.399eV) occ=1.000 0.2382708E-01 ( 0.648eV) occ=1.000 0.8955264E-03 ( 0.024eV) occ=1.000 -0.2004563E-01 ( -0.545eV) occ=1.000 -0.8323156E-01 ( -2.265eV) occ=1.000 -0.1259862E+00 ( -3.428eV) occ=1.000 -0.5510780E+00 ( -14.996eV) occ=1.000 -0.5654673E+00 ( -15.387eV) occ=1.000 Brillouin zone point: 2 weight= 0.500000 k =< 0.250 -0.250 0.000> . =< 0.155 -0.268 0.000> orbital energies: 0.7608478E-01 ( 2.070eV) occ=1.000 0.4514352E-01 ( 1.228eV) occ=1.000 0.2976486E-01 ( 0.810eV) occ=1.000 0.6609965E-02 ( 0.180eV) occ=1.000 -0.5944253E-01 ( -1.618eV) occ=1.000 -0.1581162E+00 ( -4.303eV) occ=1.000 -0.5488862E+00 ( -14.936eV) occ=1.000 -0.5822499E+00 ( -15.844eV) occ=1.000 Total BAND energy : -0.3440635844E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 Writing Crystallographic Information File:./perm/brucite.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/brucite.movecs == Timing == cputime in seconds prologue : 0.119333E+02 main loop : 0.359472E+01 epilogue : 0.873160E-01 total : 0.156153E+02 cputime/step: 0.112335E+00 ( 32 evalulations, 14 linesearches) Time spent doing total step FFTs : 0.396472E+00 0.123897E-01 dot products : 0.630844E+00 0.197139E-01 geodesic : 0.466716E+00 0.145849E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.649156E+00 0.202861E-01 local pseudopotentials : 0.910000E-03 0.284375E-04 non-local pseudopotentials : 0.227490E+00 0.710906E-02 hartree potentials : 0.809200E-02 0.252875E-03 ion-ion interaction : 0.208300E-01 0.650937E-03 structure factors : 0.160100E-01 0.500313E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.198724E+00 0.621012E-02 queue fft : 0.168468E+01 0.526461E-01 queue fft (serial) : 0.101000E+01 0.315626E-01 queue fft (message passing): 0.615982E+00 0.192494E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Jan 31 19:10:27 2012 <<< Line search: step= 0.50 grad=-2.6D-04 hess= 6.7D-06 energy= -34.406358 mode=restrict new step= 2.00 predicted energy= -34.406725 -------- Step 5 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00000000 0.00000000 0.00000000 2 O 8.0000 0.89352988 1.54763914 1.05277735 3 O 8.0000 1.78705975 0.00000000 3.67914680 4 H 1.0000 0.89352988 1.54763914 2.00276991 5 H 1.0000 1.78705975 0.00000000 2.72915424 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.681 -1.548 0.000 > a2=< 0.000 3.095 0.000 > a3=< 0.000 0.000 4.732 > a= 3.095 b= 3.095 c= 4.732 alpha= 90.000 beta= 90.000 gamma= 120.000 omega= 39.3 reciprocal lattice vectors in a.u. b1=< 1.240 0.000 -0.000 > b2=< 0.620 1.074 -0.000 > b3=< -0.000 0.000 0.703 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 Symmetry information -------------------- Group name P-3m1 Group number 164 Group order 12 No. of unique centers 3 Setting number 1 Symmetry unique atoms 1 2 4 ********************************************************** * * * 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 Tue Jan 31 19:10:27 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone:Mg.cpp Generated formatted_filename: ./perm/Mg.cpp - Spline fitted, nray= 4513 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:O.cpp pseudopotential is not correctly formatted---bad brillioun zone:O.cpp Generated formatted_filename: ./perm/O.cpp - Spline fitted, nray= 4513 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:H.cpp pseudopotential is not correctly formatted---bad brillioun zone:H.cpp Generated formatted_filename: ./perm/H.cpp - Spline fitted, nray= 4513 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/brucite.movecs number of processors used: 1 processor grid : 1 x 1 x 1 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.066 -2.925 0.000 > a2=< 0.000 5.849 0.000 > a3=< 0.000 0.000 8.942 > reciprocal: b1=< 1.240 0.000 -0.000 > b2=< 0.620 1.074 -0.000 > b3=< -0.000 0.000 0.703 > lattice: a= 5.849 b= 5.849 c= 8.942 alpha= 90.000 beta= 90.000 gamma= 120.000 volume : 265.0 ewald summation: cut radius= 3.00 and 8 madelung= 1.61075835 brillouin zone: number of zone points: 2 weight= 0.500 ks=< 0.250 0.250 -0.000 >, k=< 0.465 0.269 -0.000> weight= 0.500 ks=< 0.250 -0.250 0.000 >, k=< 0.155 -0.269 0.000> computational grids: density cutoff=100.000 fft= 24x 24x 42( 12183 waves 12183 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4499 waves 4499 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4504 waves 4504 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Tue Jan 31 19:10:39 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3440671765E+02 -0.37139E-05 0.41978E-03 20 -0.3440672467E+02 -0.92386E-07 0.28736E-06 30 -0.3440672473E+02 -0.61830E-07 0.50792E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Tue Jan 31 19:10:44 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3440672473E+02 ( -0.68813E+01/ion) total orbital energy: -0.2435208057E+01 ( -0.30440E+00/electron) hartree energy : 0.1124233631E+02 ( 0.14053E+01/electron) exc-corr energy : -0.8586404391E+01 ( -0.10733E+01/electron) ion-ion energy : -0.2302023203E+02 ( -0.46040E+01/ion) K.S. kinetic energy : 0.2410576834E+02 ( 0.30132E+01/electron) K.S. V_l energy : -0.3624378127E+02 ( -0.45305E+01/electron) K.S. V_nl energy : -0.1904411686E+01 ( -0.23805E+00/electron) K.S. V_Hart energy : 0.2248467262E+02 ( 0.28106E+01/electron) K.S. V_xc energy : -0.1087745605E+02 ( -0.13597E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1101021798E+01 Brillouin zone point: 1 weight= 0.500000 k =< 0.250 0.250 -0.000> . =< 0.465 0.269 -0.000> orbital energies: 0.5314179E-01 ( 1.446eV) occ=1.000 0.2539997E-01 ( 0.691eV) occ=1.000 0.2174291E-02 ( 0.059eV) occ=1.000 -0.1864059E-01 ( -0.507eV) occ=1.000 -0.8157033E-01 ( -2.220eV) occ=1.000 -0.1246274E+00 ( -3.391eV) occ=1.000 -0.5492606E+00 ( -14.946eV) occ=1.000 -0.5638855E+00 ( -15.344eV) occ=1.000 Brillouin zone point: 2 weight= 0.500000 k =< 0.250 -0.250 0.000> . =< 0.155 -0.269 0.000> orbital energies: 0.7810645E-01 ( 2.125eV) occ=1.000 0.4716627E-01 ( 1.283eV) occ=1.000 0.3137450E-01 ( 0.854eV) occ=1.000 0.8166955E-02 ( 0.222eV) occ=1.000 -0.5768761E-01 ( -1.570eV) occ=1.000 -0.1570584E+00 ( -4.274eV) occ=1.000 -0.5470584E+00 ( -14.886eV) occ=1.000 -0.5809496E+00 ( -15.809eV) occ=1.000 Total BAND energy : -0.3440672473E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: 1 Mg ( -0.00000 -0.00000 -0.00000 ) 2 O ( 0.00073 -0.00127 0.00106 ) 3 O ( -0.00073 0.00127 -0.00106 ) 4 H ( 0.00021 -0.00036 0.00042 ) 5 H ( -0.00021 0.00036 -0.00042 ) C.O.M. ( -0.00000 0.00000 -0.00000 ) =============================================== |F| = 0.268945E-02 |F|/nion = 0.537890E-03 max|Fatom|= 0.180918E-02 ( 0.093eV/Angstrom) pseudopotential is not correctly formatted:Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:Mg.cpp2 Generated formatted_stress_filename: ./perm/Mg.cpp2 - Spline fitted, nray= 4513 - - filtered - pseudopotential is not correctly formatted:O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:O.cpp2 Generated formatted_stress_filename: ./perm/O.cpp2 - Spline fitted, nray= 4513 - - filtered - pseudopotential is not correctly formatted:H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:H.cpp2 Generated formatted_stress_filename: ./perm/H.cpp2 - Spline fitted, nray= 4513 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00531 -0.00333 -0.00010 ) ( -0.00692 0.00806 0.00017 ) ( -0.00017 0.00017 0.00656 ) =================================================== |S| = 0.13975E-01 pressure = 0.665E-02 au = 0.196E+01 Mbar = 0.196E+03 GPa = 0.193E+07 atm dE/da = 0.00806 dE/db = 0.00806 dE/dc = 0.00656 dE/dalpha = -0.00098 dE/dbeta = 0.00098 dE/dgamma = 0.01949 Writing Crystallographic Information File:./perm/brucite.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/brucite.movecs == Timing == cputime in seconds prologue : 0.119067E+02 main loop : 0.175107E+02 epilogue : 0.746400E-01 total : 0.294920E+02 cputime/step: 0.364806E+00 ( 48 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.624384E+00 0.130080E-01 dot products : 0.970610E+00 0.202210E-01 geodesic : 0.699284E+00 0.145684E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.985194E+00 0.205249E-01 local pseudopotentials : 0.762200E-02 0.158792E-03 non-local pseudopotentials : 0.391798E+00 0.816246E-02 hartree potentials : 0.117580E-01 0.244958E-03 ion-ion interaction : 0.189792E+00 0.395400E-02 structure factors : 0.282320E-01 0.588167E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.310522E+00 0.646921E-02 queue fft : 0.246940E+01 0.514459E-01 queue fft (serial) : 0.146412E+01 0.305024E-01 queue fft (message passing): 0.918072E+00 0.191265E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Jan 31 19:10:56 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 5 -34.40672473 -5.0D-04 0.00952 0.00543 0.00729 0.01961 267.0 Restricting overall step due to uphill motion. alpha= 0.90 ********************************************************** * * * 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 Tue Jan 31 19:10:56 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone:Mg.cpp Generated formatted_filename: ./perm/Mg.cpp - Spline fitted, nray= 4514 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:O.cpp pseudopotential is not correctly formatted---bad brillioun zone:O.cpp Generated formatted_filename: ./perm/O.cpp - Spline fitted, nray= 4514 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:H.cpp pseudopotential is not correctly formatted---bad brillioun zone:H.cpp Generated formatted_filename: ./perm/H.cpp - Spline fitted, nray= 4514 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/brucite.movecs number of processors used: 1 processor grid : 1 x 1 x 1 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.057 -2.920 0.000 > a2=< 0.000 5.840 0.000 > a3=< 0.000 0.000 8.932 > reciprocal: b1=< 1.242 0.000 -0.000 > b2=< 0.621 1.076 -0.000 > b3=< -0.000 0.000 0.703 > lattice: a= 5.840 b= 5.840 c= 8.932 alpha= 90.000 beta= 90.000 gamma= 120.000 volume : 263.8 ewald summation: cut radius= 3.00 and 8 madelung= 1.61037127 brillouin zone: number of zone points: 2 weight= 0.500 ks=< 0.250 0.250 -0.000 >, k=< 0.466 0.269 -0.000> weight= 0.500 ks=< 0.250 -0.250 0.000 >, k=< 0.155 -0.269 0.000> computational grids: density cutoff=100.000 fft= 24x 24x 42( 12183 waves 12183 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4499 waves 4499 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4504 waves 4504 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Tue Jan 31 19:11:08 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3440694587E+02 -0.14772E-05 0.17116E-03 20 -0.3440694870E+02 -0.38977E-07 0.12059E-06 30 -0.3440694872E+02 -0.26046E-07 0.22356E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Tue Jan 31 19:11:14 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3440694872E+02 ( -0.68814E+01/ion) total orbital energy: -0.2418164193E+01 ( -0.30227E+00/electron) hartree energy : 0.1121043162E+02 ( 0.14013E+01/electron) exc-corr energy : -0.8588330992E+01 ( -0.10735E+01/electron) ion-ion energy : -0.2306997050E+02 ( -0.46140E+01/ion) K.S. kinetic energy : 0.2411226930E+02 ( 0.30140E+01/electron) K.S. V_l energy : -0.3616603466E+02 ( -0.45208E+01/electron) K.S. V_nl energy : -0.1905313502E+01 ( -0.23816E+00/electron) K.S. V_Hart energy : 0.2242086325E+02 ( 0.28026E+01/electron) K.S. V_xc energy : -0.1087994858E+02 ( -0.13600E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1100287707E+01 Brillouin zone point: 1 weight= 0.500000 k =< 0.250 0.250 -0.000> . =< 0.466 0.269 -0.000> orbital energies: 0.5429472E-01 ( 1.477eV) occ=1.000 0.2644012E-01 ( 0.719eV) occ=1.000 0.3024050E-02 ( 0.082eV) occ=1.000 -0.1771593E-01 ( -0.482eV) occ=1.000 -0.8045258E-01 ( -2.189eV) occ=1.000 -0.1237119E+00 ( -3.366eV) occ=1.000 -0.5480406E+00 ( -14.913eV) occ=1.000 -0.5628267E+00 ( -15.315eV) occ=1.000 Brillouin zone point: 2 weight= 0.500000 k =< 0.250 -0.250 0.000> . =< 0.155 -0.269 0.000> orbital energies: 0.7944404E-01 ( 2.162eV) occ=1.000 0.4849026E-01 ( 1.319eV) occ=1.000 0.3244414E-01 ( 0.883eV) occ=1.000 0.9194177E-02 ( 0.250eV) occ=1.000 -0.5650116E-01 ( -1.537eV) occ=1.000 -0.1563404E+00 ( -4.254eV) occ=1.000 -0.5458274E+00 ( -14.853eV) occ=1.000 -0.5800791E+00 ( -15.785eV) occ=1.000 Total BAND energy : -0.3440694872E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 Writing Crystallographic Information File:./perm/brucite.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/brucite.movecs == Timing == cputime in seconds prologue : 0.119221E+02 main loop : 0.535705E+01 epilogue : 0.382100E-01 total : 0.173173E+02 cputime/step: 0.111605E+00 ( 48 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.589316E+00 0.122774E-01 dot products : 0.944678E+00 0.196808E-01 geodesic : 0.702964E+00 0.146451E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.967880E+00 0.201642E-01 local pseudopotentials : 0.906000E-03 0.188750E-04 non-local pseudopotentials : 0.339630E+00 0.707562E-02 hartree potentials : 0.117080E-01 0.243917E-03 ion-ion interaction : 0.313420E-01 0.652958E-03 structure factors : 0.232760E-01 0.484917E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.289948E+00 0.604058E-02 queue fft : 0.250751E+01 0.522397E-01 queue fft (serial) : 0.150582E+01 0.313712E-01 queue fft (message passing): 0.915158E+00 0.190658E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Jan 31 19:11:14 2012 <<< Line search: step= 0.90 grad=-2.6D-04 hess= 8.1D-06 energy= -34.406949 mode=restrict new step= 3.60 predicted energy= -34.407542 -------- Step 6 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00000000 0.00000000 0.00000000 2 O 8.0000 0.88776000 1.53764543 1.05794148 3 O 8.0000 1.77552000 0.00000000 3.65356899 4 H 1.0000 0.88776000 1.53764543 2.00749304 5 H 1.0000 1.77552000 0.00000000 2.70401744 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.663 -1.538 0.000 > a2=< 0.000 3.075 0.000 > a3=< 0.000 0.000 4.712 > a= 3.075 b= 3.075 c= 4.712 alpha= 90.000 beta= 90.000 gamma= 120.000 omega= 38.6 reciprocal lattice vectors in a.u. b1=< 1.248 0.000 -0.000 > b2=< 0.624 1.081 -0.000 > b3=< -0.000 0.000 0.706 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 Symmetry information -------------------- Group name P-3m1 Group number 164 Group order 12 No. of unique centers 3 Setting number 1 Symmetry unique atoms 1 2 4 ********************************************************** * * * 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 Tue Jan 31 19:11:14 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone:Mg.cpp Generated formatted_filename: ./perm/Mg.cpp - Spline fitted, nray= 4518 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:O.cpp pseudopotential is not correctly formatted---bad brillioun zone:O.cpp Generated formatted_filename: ./perm/O.cpp - Spline fitted, nray= 4518 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:H.cpp pseudopotential is not correctly formatted---bad brillioun zone:H.cpp Generated formatted_filename: ./perm/H.cpp - Spline fitted, nray= 4518 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/brucite.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.117897E-04 ( 0.799999E+01) - error(after)= 0.266454E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.162776E-04 ( 0.799998E+01) - error(after)= 0.177636E-13 ( 0.800000E+01) number of processors used: 1 processor grid : 1 x 1 x 1 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.033 -2.906 0.000 > a2=< 0.000 5.811 0.000 > a3=< 0.000 0.000 8.903 > reciprocal: b1=< 1.248 0.000 -0.000 > b2=< 0.624 1.081 -0.000 > b3=< -0.000 0.000 0.706 > lattice: a= 5.811 b= 5.811 c= 8.903 alpha= 90.000 beta= 90.000 gamma= 120.000 volume : 260.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.60920034 brillouin zone: number of zone points: 2 weight= 0.500 ks=< 0.250 0.250 -0.000 >, k=< 0.468 0.270 -0.000> weight= 0.500 ks=< 0.250 -0.250 0.000 >, k=< 0.156 -0.270 0.000> computational grids: density cutoff=100.000 fft= 24x 24x 42( 11815 waves 11815 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4403 waves 4403 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4380 waves 4380 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Tue Jan 31 19:11:26 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3440617228E+02 -0.12940E-04 0.15510E-02 20 -0.3440619586E+02 -0.29293E-06 0.98852E-06 30 -0.3440619627E+02 -0.87907E-07 0.89094E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Tue Jan 31 19:11:31 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3440619627E+02 ( -0.68812E+01/ion) total orbital energy: -0.2366297746E+01 ( -0.29579E+00/electron) hartree energy : 0.1111409854E+02 ( 0.13893E+01/electron) exc-corr energy : -0.8593749695E+01 ( -0.10742E+01/electron) ion-ion energy : -0.2321903539E+02 ( -0.46438E+01/ion) K.S. kinetic energy : 0.2412748922E+02 ( 0.30159E+01/electron) K.S. V_l energy : -0.3592970831E+02 ( -0.44912E+01/electron) K.S. V_nl energy : -0.1905290629E+01 ( -0.23816E+00/electron) K.S. V_Hart energy : 0.2222819708E+02 ( 0.27785E+01/electron) K.S. V_xc energy : -0.1088698510E+02 ( -0.13609E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1098074761E+01 Brillouin zone point: 1 weight= 0.500000 k =< 0.250 0.250 -0.000> . =< 0.468 0.270 -0.000> orbital energies: 0.5786363E-01 ( 1.575eV) occ=1.000 0.2963906E-01 ( 0.807eV) occ=1.000 0.5624091E-02 ( 0.153eV) occ=1.000 -0.1490236E-01 ( -0.406eV) occ=1.000 -0.7705966E-01 ( -2.097eV) occ=1.000 -0.1209200E+00 ( -3.290eV) occ=1.000 -0.5444272E+00 ( -14.815eV) occ=1.000 -0.5597075E+00 ( -15.231eV) occ=1.000 Brillouin zone point: 2 weight= 0.500000 k =< 0.250 -0.250 0.000> . =< 0.156 -0.270 0.000> orbital energies: 0.8360780E-01 ( 2.275eV) occ=1.000 0.5258047E-01 ( 1.431eV) occ=1.000 0.3576985E-01 ( 0.973eV) occ=1.000 0.1235536E-01 ( 0.336eV) occ=1.000 -0.5287569E-01 ( -1.439eV) occ=1.000 -0.1541346E+00 ( -4.194eV) occ=1.000 -0.5421754E+00 ( -14.753eV) occ=1.000 -0.5775356E+00 ( -15.716eV) occ=1.000 Total BAND energy : -0.3440619627E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: 1 Mg ( -0.00000 -0.00000 -0.00000 ) 2 O ( 0.00077 -0.00133 0.00008 ) 3 O ( -0.00077 0.00133 -0.00008 ) 4 H ( 0.00023 -0.00040 0.00079 ) 5 H ( -0.00023 0.00040 -0.00079 ) C.O.M. ( 0.00000 -0.00000 0.00000 ) =============================================== |F| = 0.253252E-02 |F|/nion = 0.506505E-03 max|Fatom|= 0.154099E-02 ( 0.079eV/Angstrom) pseudopotential is not correctly formatted:Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:Mg.cpp2 Generated formatted_stress_filename: ./perm/Mg.cpp2 - Spline fitted, nray= 4518 - - filtered - pseudopotential is not correctly formatted:O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:O.cpp2 Generated formatted_stress_filename: ./perm/O.cpp2 - Spline fitted, nray= 4518 - - filtered - pseudopotential is not correctly formatted:H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:H.cpp2 Generated formatted_stress_filename: ./perm/H.cpp2 - Spline fitted, nray= 4518 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00299 -0.00474 -0.00011 ) ( -0.00720 0.00619 0.00019 ) ( -0.00020 0.00020 0.00634 ) =================================================== |S| = 0.12723E-01 pressure = 0.517E-02 au = 0.152E+01 Mbar = 0.152E+03 GPa = 0.150E+07 atm dE/da = 0.00619 dE/db = 0.00619 dE/dc = 0.00634 dE/dalpha = -0.00115 dE/dbeta = 0.00115 dE/dgamma = 0.02753 Writing Crystallographic Information File:./perm/brucite.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/brucite.movecs == Timing == cputime in seconds prologue : 0.119383E+02 main loop : 0.179001E+02 epilogue : 0.700240E-01 total : 0.299085E+02 cputime/step: 0.344234E+00 ( 52 evalulations, 23 linesearches) Time spent doing total step FFTs : 0.673832E+00 0.129583E-01 dot products : 0.103236E+01 0.198532E-01 geodesic : 0.746932E+00 0.143641E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.106687E+01 0.205167E-01 local pseudopotentials : 0.740800E-02 0.142462E-03 non-local pseudopotentials : 0.408366E+00 0.785319E-02 hartree potentials : 0.123180E-01 0.236885E-03 ion-ion interaction : 0.187408E+00 0.360400E-02 structure factors : 0.291880E-01 0.561308E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.331434E+00 0.637373E-02 queue fft : 0.262845E+01 0.505472E-01 queue fft (serial) : 0.155252E+01 0.298561E-01 queue fft (message passing): 0.980600E+00 0.188577E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Jan 31 19:11:44 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 6 -34.40619627 5.3D-04 0.00775 0.00477 0.01442 0.03858 314.3 Restricting overall step due to uphill motion. alpha= 0.50 ********************************************************** * * * 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 Tue Jan 31 19:11:44 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone:Mg.cpp Generated formatted_filename: ./perm/Mg.cpp - Spline fitted, nray= 4519 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:O.cpp pseudopotential is not correctly formatted---bad brillioun zone:O.cpp Generated formatted_filename: ./perm/O.cpp - Spline fitted, nray= 4519 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:H.cpp pseudopotential is not correctly formatted---bad brillioun zone:H.cpp Generated formatted_filename: ./perm/H.cpp - Spline fitted, nray= 4519 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/brucite.movecs number of processors used: 1 processor grid : 1 x 1 x 1 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.713 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.029 -2.903 0.000 > a2=< 0.000 5.806 0.000 > a3=< 0.000 0.000 8.897 > reciprocal: b1=< 1.249 0.000 -0.000 > b2=< 0.625 1.082 -0.000 > b3=< -0.000 0.000 0.706 > lattice: a= 5.806 b= 5.806 c= 8.897 alpha= 90.000 beta= 90.000 gamma= 120.000 volume : 259.8 ewald summation: cut radius= 3.00 and 8 madelung= 1.60906720 brillouin zone: number of zone points: 2 weight= 0.500 ks=< 0.250 0.250 -0.000 >, k=< 0.469 0.271 -0.000> weight= 0.500 ks=< 0.250 -0.250 0.000 >, k=< 0.156 -0.271 0.000> computational grids: density cutoff=100.000 fft= 24x 24x 42( 11815 waves 11815 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4403 waves 4403 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4380 waves 4380 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Tue Jan 31 19:11:56 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3440629918E+02 -0.37217E-06 0.42382E-04 20 -0.3440629975E+02 -0.78667E-07 0.21147E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Tue Jan 31 19:11:59 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3440629975E+02 ( -0.68813E+01/ion) total orbital energy: -0.2356482797E+01 ( -0.29456E+00/electron) hartree energy : 0.1109717257E+02 ( 0.13871E+01/electron) exc-corr energy : -0.8594850485E+01 ( -0.10744E+01/electron) ion-ion energy : -0.2324619637E+02 ( -0.46492E+01/ion) K.S. kinetic energy : 0.2413105449E+02 ( 0.30164E+01/electron) K.S. V_l energy : -0.3588793512E+02 ( -0.44860E+01/electron) K.S. V_nl energy : -0.1905544838E+01 ( -0.23819E+00/electron) K.S. V_Hart energy : 0.2219434514E+02 ( 0.27743E+01/electron) K.S. V_xc energy : -0.1088840247E+02 ( -0.13611E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1097653536E+01 Brillouin zone point: 1 weight= 0.500000 k =< 0.250 0.250 -0.000> . =< 0.469 0.271 -0.000> orbital energies: 0.5852874E-01 ( 1.593eV) occ=1.000 0.3022998E-01 ( 0.823eV) occ=1.000 0.6113880E-02 ( 0.166eV) occ=1.000 -0.1438339E-01 ( -0.391eV) occ=1.000 -0.7640465E-01 ( -2.079eV) occ=1.000 -0.1203824E+00 ( -3.276eV) occ=1.000 -0.5437194E+00 ( -14.795eV) occ=1.000 -0.5590973E+00 ( -15.214eV) occ=1.000 Brillouin zone point: 2 weight= 0.500000 k =< 0.250 -0.250 0.000> . =< 0.156 -0.271 0.000> orbital energies: 0.8436858E-01 ( 2.296eV) occ=1.000 0.5331199E-01 ( 1.451eV) occ=1.000 0.3638513E-01 ( 0.990eV) occ=1.000 0.1293503E-01 ( 0.352eV) occ=1.000 -0.5217117E-01 ( -1.420eV) occ=1.000 -0.1537065E+00 ( -4.183eV) occ=1.000 -0.5414564E+00 ( -14.734eV) occ=1.000 -0.5770349E+00 ( -15.702eV) occ=1.000 Total BAND energy : -0.3440629975E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 Writing Crystallographic Information File:./perm/brucite.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/brucite.movecs == Timing == cputime in seconds prologue : 0.119140E+02 main loop : 0.352635E+01 epilogue : 0.182192E+00 total : 0.156226E+02 cputime/step: 0.110198E+00 ( 32 evalulations, 14 linesearches) Time spent doing total step FFTs : 0.395014E+00 0.123442E-01 dot products : 0.610366E+00 0.190739E-01 geodesic : 0.451778E+00 0.141181E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.647382E+00 0.202307E-01 local pseudopotentials : 0.894000E-03 0.279375E-04 non-local pseudopotentials : 0.222172E+00 0.694288E-02 hartree potentials : 0.768200E-02 0.240063E-03 ion-ion interaction : 0.207600E-01 0.648750E-03 structure factors : 0.155880E-01 0.487125E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.195804E+00 0.611888E-02 queue fft : 0.164732E+01 0.514788E-01 queue fft (serial) : 0.985132E+00 0.307854E-01 queue fft (message passing): 0.603588E+00 0.188621E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Jan 31 19:11:59 2012 <<< Line search: step= 0.50 grad=-2.1D-04 hess= 7.4D-06 energy= -34.406300 mode=restrict new step= 2.00 predicted energy= -34.406588 -------- Step 7 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00000000 0.00000000 0.00000000 2 O 8.0000 0.88472018 1.53238030 1.05979234 3 O 8.0000 1.76944035 0.00000000 3.63904240 4 H 1.0000 0.88472018 1.53238030 2.00934584 5 H 1.0000 1.76944035 0.00000000 2.68948890 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.654 -1.532 0.000 > a2=< 0.000 3.065 0.000 > a3=< 0.000 0.000 4.699 > a= 3.065 b= 3.065 c= 4.699 alpha= 90.000 beta= 90.000 gamma= 120.000 omega= 38.2 reciprocal lattice vectors in a.u. b1=< 1.253 0.000 -0.000 > b2=< 0.626 1.085 -0.000 > b3=< -0.000 0.000 0.708 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 Symmetry information -------------------- Group name P-3m1 Group number 164 Group order 12 No. of unique centers 3 Setting number 1 Symmetry unique atoms 1 2 4 ********************************************************** * * * 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 Tue Jan 31 19:11:59 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone:Mg.cpp Generated formatted_filename: ./perm/Mg.cpp - Spline fitted, nray= 4520 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:O.cpp pseudopotential is not correctly formatted---bad brillioun zone:O.cpp Generated formatted_filename: ./perm/O.cpp - Spline fitted, nray= 4520 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:H.cpp pseudopotential is not correctly formatted---bad brillioun zone:H.cpp Generated formatted_filename: ./perm/H.cpp - Spline fitted, nray= 4520 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/brucite.movecs number of processors used: 1 processor grid : 1 x 1 x 1 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.714 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.016 -2.896 0.000 > a2=< 0.000 5.792 0.000 > a3=< 0.000 0.000 8.880 > reciprocal: b1=< 1.253 0.000 -0.000 > b2=< 0.626 1.085 -0.000 > b3=< -0.000 0.000 0.708 > lattice: a= 5.792 b= 5.792 c= 8.880 alpha= 90.000 beta= 90.000 gamma= 120.000 volume : 257.9 ewald summation: cut radius= 3.00 and 8 madelung= 1.60866614 brillouin zone: number of zone points: 2 weight= 0.500 ks=< 0.250 0.250 -0.000 >, k=< 0.470 0.271 -0.000> weight= 0.500 ks=< 0.250 -0.250 0.000 >, k=< 0.157 -0.271 0.000> computational grids: density cutoff=100.000 fft= 24x 24x 42( 11815 waves 11815 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4403 waves 4403 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4380 waves 4380 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Tue Jan 31 19:12:11 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3440656426E+02 -0.36037E-05 0.38205E-03 20 -0.3440657105E+02 -0.88768E-07 0.29898E-06 30 -0.3440657111E+02 -0.59070E-07 0.52866E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Tue Jan 31 19:12:16 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3440657111E+02 ( -0.68813E+01/ion) total orbital energy: -0.2327118665E+01 ( -0.29089E+00/electron) hartree energy : 0.1104629697E+02 ( 0.13808E+01/electron) exc-corr energy : -0.8598066525E+01 ( -0.10748E+01/electron) ion-ion energy : -0.2332765795E+02 ( -0.46655E+01/ion) K.S. kinetic energy : 0.2414165933E+02 ( 0.30177E+01/electron) K.S. V_l energy : -0.3576209274E+02 ( -0.44703E+01/electron) K.S. V_nl energy : -0.1906710203E+01 ( -0.23834E+00/electron) K.S. V_Hart energy : 0.2209259395E+02 ( 0.27616E+01/electron) K.S. V_xc energy : -0.1089256900E+02 ( -0.13616E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1096394313E+01 Brillouin zone point: 1 weight= 0.500000 k =< 0.250 0.250 -0.000> . =< 0.470 0.271 -0.000> orbital energies: 0.6052543E-01 ( 1.647eV) occ=1.000 0.3200148E-01 ( 0.871eV) occ=1.000 0.7581699E-02 ( 0.206eV) occ=1.000 -0.1283308E-01 ( -0.349eV) occ=1.000 -0.7445175E-01 ( -2.026eV) occ=1.000 -0.1187815E+00 ( -3.232eV) occ=1.000 -0.5416031E+00 ( -14.738eV) occ=1.000 -0.5572782E+00 ( -15.164eV) occ=1.000 Brillouin zone point: 2 weight= 0.500000 k =< 0.250 -0.250 0.000> . =< 0.157 -0.271 0.000> orbital energies: 0.8666017E-01 ( 2.358eV) occ=1.000 0.5551409E-01 ( 1.511eV) occ=1.000 0.3823223E-01 ( 1.040eV) occ=1.000 0.1467236E-01 ( 0.399eV) occ=1.000 -0.5006898E-01 ( -1.362eV) occ=1.000 -0.1524353E+00 ( -4.148eV) occ=1.000 -0.5393062E+00 ( -14.675eV) occ=1.000 -0.5755480E+00 ( -15.662eV) occ=1.000 Total BAND energy : -0.3440657111E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: 1 Mg ( -0.00000 -0.00000 -0.00000 ) 2 O ( 0.00078 -0.00135 -0.00004 ) 3 O ( -0.00078 0.00135 0.00004 ) 4 H ( 0.00024 -0.00042 0.00078 ) 5 H ( -0.00024 0.00042 -0.00078 ) C.O.M. ( 0.00000 0.00000 -0.00000 ) =============================================== |F| = 0.256380E-02 |F|/nion = 0.512760E-03 max|Fatom|= 0.156382E-02 ( 0.080eV/Angstrom) pseudopotential is not correctly formatted:Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:Mg.cpp2 Generated formatted_stress_filename: ./perm/Mg.cpp2 - Spline fitted, nray= 4520 - - filtered - pseudopotential is not correctly formatted:O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:O.cpp2 Generated formatted_stress_filename: ./perm/O.cpp2 - Spline fitted, nray= 4520 - - filtered - pseudopotential is not correctly formatted:H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:H.cpp2 Generated formatted_stress_filename: ./perm/H.cpp2 - Spline fitted, nray= 4520 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00144 -0.00563 -0.00012 ) ( -0.00733 0.00490 0.00021 ) ( -0.00021 0.00021 0.00609 ) =================================================== |S| = 0.12201E-01 pressure = 0.414E-02 au = 0.122E+01 Mbar = 0.122E+03 GPa = 0.120E+07 atm dE/da = 0.00491 dE/db = 0.00490 dE/dc = 0.00609 dE/dalpha = -0.00123 dE/dbeta = 0.00124 dE/dgamma = 0.03262 Writing Crystallographic Information File:./perm/brucite.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/brucite.movecs == Timing == cputime in seconds prologue : 0.119061E+02 main loop : 0.175215E+02 epilogue : 0.952440E-01 total : 0.295229E+02 cputime/step: 0.365032E+00 ( 48 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.624284E+00 0.130059E-01 dot products : 0.948684E+00 0.197642E-01 geodesic : 0.683078E+00 0.142308E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.984636E+00 0.205132E-01 local pseudopotentials : 0.743800E-02 0.154958E-03 non-local pseudopotentials : 0.381608E+00 0.795017E-02 hartree potentials : 0.113640E-01 0.236750E-03 ion-ion interaction : 0.189886E+00 0.395596E-02 structure factors : 0.275180E-01 0.573292E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.307998E+00 0.641663E-02 queue fft : 0.242156E+01 0.504491E-01 queue fft (serial) : 0.143237E+01 0.298411E-01 queue fft (message passing): 0.901840E+00 0.187883E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Jan 31 19:12:29 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 7 -34.40657111 -3.7D-04 0.00785 0.00463 0.00808 0.02395 359.4 Restricting overall step due to uphill motion. alpha= 0.90 ********************************************************** * * * 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 Tue Jan 31 19:12:29 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone:Mg.cpp Generated formatted_filename: ./perm/Mg.cpp - Spline fitted, nray= 4520 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:O.cpp pseudopotential is not correctly formatted---bad brillioun zone:O.cpp Generated formatted_filename: ./perm/O.cpp - Spline fitted, nray= 4520 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:H.cpp pseudopotential is not correctly formatted---bad brillioun zone:H.cpp Generated formatted_filename: ./perm/H.cpp - Spline fitted, nray= 4520 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/brucite.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.742194E-05 ( 0.799999E+01) - error(after)= 0.532907E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.731939E-05 ( 0.799999E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) number of processors used: 1 processor grid : 1 x 1 x 1 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.714 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.008 -2.891 0.000 > a2=< 0.000 5.783 0.000 > a3=< 0.000 0.000 8.867 > reciprocal: b1=< 1.255 0.000 -0.000 > b2=< 0.627 1.087 -0.000 > b3=< -0.000 0.000 0.709 > lattice: a= 5.783 b= 5.783 c= 8.867 alpha= 90.000 beta= 90.000 gamma= 120.000 volume : 256.8 ewald summation: cut radius= 3.00 and 8 madelung= 1.60854392 brillouin zone: number of zone points: 2 weight= 0.500 ks=< 0.250 0.250 -0.000 >, k=< 0.470 0.272 -0.000> weight= 0.500 ks=< 0.250 -0.250 0.000 >, k=< 0.157 -0.272 0.000> computational grids: density cutoff=100.000 fft= 24x 24x 42( 11777 waves 11777 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4341 waves 4341 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4326 waves 4326 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Tue Jan 31 19:12:41 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3440600824E+02 -0.12158E-05 0.14282E-03 20 -0.3440601045E+02 -0.85518E-07 0.98510E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Tue Jan 31 19:12:45 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3440601045E+02 ( -0.68812E+01/ion) total orbital energy: -0.2308845582E+01 ( -0.28861E+00/electron) hartree energy : 0.1101486210E+02 ( 0.13769E+01/electron) exc-corr energy : -0.8599912454E+01 ( -0.10750E+01/electron) ion-ion energy : -0.2337735889E+02 ( -0.46755E+01/ion) K.S. kinetic energy : 0.2414606673E+02 ( 0.30183E+01/electron) K.S. V_l energy : -0.3568378439E+02 ( -0.44605E+01/electron) K.S. V_nl energy : -0.1905883541E+01 ( -0.23824E+00/electron) K.S. V_Hart energy : 0.2202972420E+02 ( 0.27537E+01/electron) K.S. V_xc energy : -0.1089496858E+02 ( -0.13619E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1095619945E+01 Brillouin zone point: 1 weight= 0.500000 k =< 0.250 0.250 -0.000> . =< 0.470 0.272 -0.000> orbital energies: 0.6179403E-01 ( 1.682eV) occ=1.000 0.3311523E-01 ( 0.901eV) occ=1.000 0.8509485E-02 ( 0.232eV) occ=1.000 -0.1185916E-01 ( -0.323eV) occ=1.000 -0.7318828E-01 ( -1.992eV) occ=1.000 -0.1177558E+00 ( -3.204eV) occ=1.000 -0.5403422E+00 ( -14.704eV) occ=1.000 -0.5562068E+00 ( -15.135eV) occ=1.000 Brillouin zone point: 2 weight= 0.500000 k =< 0.250 -0.250 0.000> . =< 0.157 -0.272 0.000> orbital energies: 0.8814529E-01 ( 2.399eV) occ=1.000 0.5687536E-01 ( 1.548eV) occ=1.000 0.3939403E-01 ( 1.072eV) occ=1.000 0.1575374E-01 ( 0.429eV) occ=1.000 -0.4873531E-01 ( -1.326eV) occ=1.000 -0.1516440E+00 ( -4.126eV) occ=1.000 -0.5380192E+00 ( -14.640eV) occ=1.000 -0.5746819E+00 ( -15.638eV) occ=1.000 Total BAND energy : -0.3440601045E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 Writing Crystallographic Information File:./perm/brucite.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/brucite.movecs == Timing == cputime in seconds prologue : 0.119238E+02 main loop : 0.417218E+01 epilogue : 0.385060E-01 total : 0.161345E+02 cputime/step: 0.109794E+00 ( 38 evalulations, 17 linesearches) Time spent doing total step FFTs : 0.465502E+00 0.122501E-01 dot products : 0.732472E+00 0.192756E-01 geodesic : 0.546114E+00 0.143714E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.766032E+00 0.201587E-01 local pseudopotentials : 0.884000E-03 0.232632E-04 non-local pseudopotentials : 0.259668E+00 0.683337E-02 hartree potentials : 0.923600E-02 0.243053E-03 ion-ion interaction : 0.209300E-01 0.550789E-03 structure factors : 0.179120E-01 0.471368E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.228112E+00 0.600295E-02 queue fft : 0.195011E+01 0.513187E-01 queue fft (serial) : 0.116769E+01 0.307286E-01 queue fft (message passing): 0.711920E+00 0.187347E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Jan 31 19:12:45 2012 <<< Line search: step= 0.90 grad=-1.9D-04 hess= 9.0D-04 energy= -34.406010 mode=bracket new step= 0.10 predicted energy= -34.406581 -------- Step 8 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00000000 0.00000000 0.00000000 2 O 8.0000 0.88456324 1.53210847 1.05987436 3 O 8.0000 1.76912648 0.00000000 3.63821863 4 H 1.0000 0.88456324 1.53210847 2.00942196 5 H 1.0000 1.76912648 0.00000000 2.68867103 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.654 -1.532 0.000 > a2=< 0.000 3.064 0.000 > a3=< 0.000 0.000 4.698 > a= 3.064 b= 3.064 c= 4.698 alpha= 90.000 beta= 90.000 gamma= 120.000 omega= 38.2 reciprocal lattice vectors in a.u. b1=< 1.253 0.000 -0.000 > b2=< 0.626 1.085 -0.000 > b3=< -0.000 0.000 0.708 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 Symmetry information -------------------- Group name P-3m1 Group number 164 Group order 12 No. of unique centers 3 Setting number 1 Symmetry unique atoms 1 2 4 ********************************************************** * * * 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 Tue Jan 31 19:12:45 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone:Mg.cpp Generated formatted_filename: ./perm/Mg.cpp - Spline fitted, nray= 4520 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:O.cpp pseudopotential is not correctly formatted---bad brillioun zone:O.cpp Generated formatted_filename: ./perm/O.cpp - Spline fitted, nray= 4520 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:H.cpp pseudopotential is not correctly formatted---bad brillioun zone:H.cpp Generated formatted_filename: ./perm/H.cpp - Spline fitted, nray= 4520 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/brucite.movecs number of processors used: 1 processor grid : 1 x 1 x 1 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.714 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.015 -2.895 0.000 > a2=< 0.000 5.791 0.000 > a3=< 0.000 0.000 8.878 > reciprocal: b1=< 1.253 0.000 -0.000 > b2=< 0.626 1.085 -0.000 > b3=< -0.000 0.000 0.708 > lattice: a= 5.791 b= 5.791 c= 8.878 alpha= 90.000 beta= 90.000 gamma= 120.000 volume : 257.8 ewald summation: cut radius= 3.00 and 8 madelung= 1.60865195 brillouin zone: number of zone points: 2 weight= 0.500 ks=< 0.250 0.250 -0.000 >, k=< 0.470 0.271 -0.000> weight= 0.500 ks=< 0.250 -0.250 0.000 >, k=< 0.157 -0.271 0.000> computational grids: density cutoff=100.000 fft= 24x 24x 42( 11777 waves 11777 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4345 waves 4345 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4326 waves 4326 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Tue Jan 31 19:12:57 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3440588410E+02 -0.98642E-06 0.10969E-03 20 -0.3440588560E+02 -0.72023E-07 0.66940E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Tue Jan 31 19:13:01 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3440588560E+02 ( -0.68812E+01/ion) total orbital energy: -0.2325243215E+01 ( -0.29066E+00/electron) hartree energy : 0.1104170554E+02 ( 0.13802E+01/electron) exc-corr energy : -0.8598015477E+01 ( -0.10748E+01/electron) ion-ion energy : -0.2333343741E+02 ( -0.46667E+01/ion) K.S. kinetic energy : 0.2413962251E+02 ( 0.30175E+01/electron) K.S. V_l energy : -0.3575062447E+02 ( -0.44688E+01/electron) K.S. V_nl energy : -0.1905136294E+01 ( -0.23814E+00/electron) K.S. V_Hart energy : 0.2208341108E+02 ( 0.27604E+01/electron) K.S. V_xc energy : -0.1089251603E+02 ( -0.13616E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1096324755E+01 Brillouin zone point: 1 weight= 0.500000 k =< 0.250 0.250 -0.000> . =< 0.470 0.271 -0.000> orbital energies: 0.6066996E-01 ( 1.651eV) occ=1.000 0.3212507E-01 ( 0.874eV) occ=1.000 0.7682672E-02 ( 0.209eV) occ=1.000 -0.1272694E-01 ( -0.346eV) occ=1.000 -0.7429409E-01 ( -2.022eV) occ=1.000 -0.1186553E+00 ( -3.229eV) occ=1.000 -0.5415172E+00 ( -14.736eV) occ=1.000 -0.5572122E+00 ( -15.163eV) occ=1.000 Brillouin zone point: 2 weight= 0.500000 k =< 0.250 -0.250 0.000> . =< 0.157 -0.271 0.000> orbital energies: 0.8687276E-01 ( 2.364eV) occ=1.000 0.5567115E-01 ( 1.515eV) occ=1.000 0.3835745E-01 ( 1.044eV) occ=1.000 0.1478820E-01 ( 0.402eV) occ=1.000 -0.4991513E-01 ( -1.358eV) occ=1.000 -0.1523669E+00 ( -4.146eV) occ=1.000 -0.5392190E+00 ( -14.673eV) occ=1.000 -0.5755038E+00 ( -15.660eV) occ=1.000 Total BAND energy : -0.3440588560E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: 1 Mg ( -0.00000 -0.00000 -0.00000 ) 2 O ( 0.00079 -0.00136 -0.00016 ) 3 O ( -0.00079 0.00136 0.00016 ) 4 H ( 0.00024 -0.00042 0.00087 ) 5 H ( -0.00024 0.00042 -0.00087 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.264757E-02 |F|/nion = 0.529513E-03 max|Fatom|= 0.158345E-02 ( 0.081eV/Angstrom) pseudopotential is not correctly formatted:Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:Mg.cpp2 Generated formatted_stress_filename: ./perm/Mg.cpp2 - Spline fitted, nray= 4520 - - filtered - pseudopotential is not correctly formatted:O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:O.cpp2 Generated formatted_stress_filename: ./perm/O.cpp2 - Spline fitted, nray= 4520 - - filtered - pseudopotential is not correctly formatted:H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:H.cpp2 Generated formatted_stress_filename: ./perm/H.cpp2 - Spline fitted, nray= 4520 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00162 -0.00550 -0.00012 ) ( -0.00729 0.00505 0.00021 ) ( -0.00022 0.00022 0.00616 ) =================================================== |S| = 0.12233E-01 pressure = 0.428E-02 au = 0.126E+01 Mbar = 0.126E+03 GPa = 0.124E+07 atm dE/da = 0.00505 dE/db = 0.00505 dE/dc = 0.00616 dE/dalpha = -0.00125 dE/dbeta = 0.00125 dE/dgamma = 0.03186 Writing Crystallographic Information File:./perm/brucite.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/brucite.movecs == Timing == cputime in seconds prologue : 0.119592E+02 main loop : 0.161928E+02 epilogue : 0.102954E+00 total : 0.282550E+02 cputime/step: 0.449799E+00 ( 36 evalulations, 16 linesearches) Time spent doing total step FFTs : 0.480342E+00 0.133428E-01 dot products : 0.722852E+00 0.200792E-01 geodesic : 0.517652E+00 0.143792E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.748084E+00 0.207801E-01 local pseudopotentials : 0.733800E-02 0.203833E-03 non-local pseudopotentials : 0.294958E+00 0.819328E-02 hartree potentials : 0.884600E-02 0.245722E-03 ion-ion interaction : 0.176998E+00 0.491661E-02 structure factors : 0.218380E-01 0.606611E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.237818E+00 0.660606E-02 queue fft : 0.182276E+01 0.506322E-01 queue fft (serial) : 0.107620E+01 0.298945E-01 queue fft (message passing): 0.678952E+00 0.188598E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Jan 31 19:13:13 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 8 -34.40588560 6.9D-04 0.00790 0.00481 0.00044 0.00140 403.8 ok ok Restricting overall step due to uphill motion. alpha= 0.50 ********************************************************** * * * 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 Tue Jan 31 19:13:13 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone:Mg.cpp Generated formatted_filename: ./perm/Mg.cpp - Spline fitted, nray= 4520 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:O.cpp pseudopotential is not correctly formatted---bad brillioun zone:O.cpp Generated formatted_filename: ./perm/O.cpp - Spline fitted, nray= 4520 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:H.cpp pseudopotential is not correctly formatted---bad brillioun zone:H.cpp Generated formatted_filename: ./perm/H.cpp - Spline fitted, nray= 4520 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/brucite.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.466605E-06 ( 0.800000E+01) - error(after)= 0.532907E-14 ( 0.800000E+01) number of processors used: 1 processor grid : 1 x 1 x 1 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.714 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.009 -2.892 0.000 > a2=< 0.000 5.784 0.000 > a3=< 0.000 0.000 8.870 > reciprocal: b1=< 1.254 0.000 -0.000 > b2=< 0.627 1.086 -0.000 > b3=< -0.000 0.000 0.708 > lattice: a= 5.784 b= 5.784 c= 8.870 alpha= 90.000 beta= 90.000 gamma= 120.000 volume : 257.0 ewald summation: cut radius= 3.00 and 8 madelung= 1.60855056 brillouin zone: number of zone points: 2 weight= 0.500 ks=< 0.250 0.250 -0.000 >, k=< 0.470 0.272 -0.000> weight= 0.500 ks=< 0.250 -0.250 0.000 >, k=< 0.157 -0.272 0.000> computational grids: density cutoff=100.000 fft= 24x 24x 42( 11777 waves 11777 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4341 waves 4341 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4326 waves 4326 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Tue Jan 31 19:13:25 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3440598077E+02 -0.51918E-06 0.62956E-04 20 -0.3440598147E+02 -0.81330E-07 0.26752E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Tue Jan 31 19:13:29 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3440598147E+02 ( -0.68812E+01/ion) total orbital energy: -0.2311860281E+01 ( -0.28898E+00/electron) hartree energy : 0.1102003311E+02 ( 0.13775E+01/electron) exc-corr energy : -0.8599461919E+01 ( -0.10749E+01/electron) ion-ion energy : -0.2336900419E+02 ( -0.46738E+01/ion) K.S. kinetic energy : 0.2414433110E+02 ( 0.30180E+01/electron) K.S. V_l energy : -0.3569644656E+02 ( -0.44621E+01/electron) K.S. V_nl energy : -0.1905433013E+01 ( -0.23818E+00/electron) K.S. V_Hart energy : 0.2204006623E+02 ( 0.27550E+01/electron) K.S. V_xc energy : -0.1089437803E+02 ( -0.13618E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1095751681E+01 Brillouin zone point: 1 weight= 0.500000 k =< 0.250 0.250 -0.000> . =< 0.470 0.272 -0.000> orbital energies: 0.6157569E-01 ( 1.676eV) occ=1.000 0.3292152E-01 ( 0.896eV) occ=1.000 0.8347780E-02 ( 0.227eV) occ=1.000 -0.1202711E-01 ( -0.327eV) occ=1.000 -0.7337974E-01 ( -1.997eV) occ=1.000 -0.1179168E+00 ( -3.209eV) occ=1.000 -0.5405441E+00 ( -14.709eV) occ=1.000 -0.5563754E+00 ( -15.140eV) occ=1.000 Brillouin zone point: 2 weight= 0.500000 k =< 0.250 -0.250 0.000> . =< 0.157 -0.272 0.000> orbital energies: 0.8789668E-01 ( 2.392eV) occ=1.000 0.5663789E-01 ( 1.541eV) occ=1.000 0.3919132E-01 ( 1.066eV) occ=1.000 0.1556475E-01 ( 0.424eV) occ=1.000 -0.4893647E-01 ( -1.332eV) occ=1.000 -0.1517733E+00 ( -4.130eV) occ=1.000 -0.5382270E+00 ( -14.646eV) occ=1.000 -0.5748160E+00 ( -15.642eV) occ=1.000 Total BAND energy : -0.3440598147E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 Writing Crystallographic Information File:./perm/brucite.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/brucite.movecs == Timing == cputime in seconds prologue : 0.119059E+02 main loop : 0.350932E+01 epilogue : 0.880740E-01 total : 0.155033E+02 cputime/step: 0.109666E+00 ( 32 evalulations, 14 linesearches) Time spent doing total step FFTs : 0.393028E+00 0.122821E-01 dot products : 0.604830E+00 0.189009E-01 geodesic : 0.448236E+00 0.140074E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.644838E+00 0.201512E-01 local pseudopotentials : 0.920000E-03 0.287500E-04 non-local pseudopotentials : 0.220580E+00 0.689312E-02 hartree potentials : 0.777400E-02 0.242937E-03 ion-ion interaction : 0.208540E-01 0.651688E-03 structure factors : 0.155080E-01 0.484625E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.194750E+00 0.608594E-02 queue fft : 0.164458E+01 0.513932E-01 queue fft (serial) : 0.982292E+00 0.306966E-01 queue fft (message passing): 0.602418E+00 0.188256E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Jan 31 19:13:29 2012 <<< Line search: step= 0.50 grad=-2.4D-04 hess= 1.1D-04 energy= -34.405981 mode=downhill new step= 1.15 predicted energy= -34.406027 -------- Step 9 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00000000 0.00000000 0.00000000 2 O 8.0000 0.88234977 1.52827463 1.06077658 3 O 8.0000 1.76469953 0.00000000 3.62706751 4 H 1.0000 0.88234977 1.52827463 2.01054768 5 H 1.0000 1.76469953 0.00000000 2.67729641 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.647 -1.528 0.000 > a2=< 0.000 3.057 0.000 > a3=< 0.000 0.000 4.688 > a= 3.057 b= 3.057 c= 4.688 alpha= 90.000 beta= 90.000 gamma= 120.000 omega= 37.9 reciprocal lattice vectors in a.u. b1=< 1.256 0.000 -0.000 > b2=< 0.628 1.088 -0.000 > b3=< -0.000 0.000 0.709 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 Symmetry information -------------------- Group name P-3m1 Group number 164 Group order 12 No. of unique centers 3 Setting number 1 Symmetry unique atoms 1 2 4 ********************************************************** * * * 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 Tue Jan 31 19:13:29 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone:Mg.cpp Generated formatted_filename: ./perm/Mg.cpp - Spline fitted, nray= 4520 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:O.cpp pseudopotential is not correctly formatted---bad brillioun zone:O.cpp Generated formatted_filename: ./perm/O.cpp - Spline fitted, nray= 4520 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:H.cpp pseudopotential is not correctly formatted---bad brillioun zone:H.cpp Generated formatted_filename: ./perm/H.cpp - Spline fitted, nray= 4520 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/brucite.movecs number of processors used: 1 processor grid : 1 x 1 x 1 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.714 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 5.002 -2.888 0.000 > a2=< 0.000 5.776 0.000 > a3=< 0.000 0.000 8.859 > reciprocal: b1=< 1.256 0.000 -0.000 > b2=< 0.628 1.088 -0.000 > b3=< -0.000 0.000 0.709 > lattice: a= 5.776 b= 5.776 c= 8.859 alpha= 90.000 beta= 90.000 gamma= 120.000 volume : 256.0 ewald summation: cut radius= 3.00 and 8 madelung= 1.60841821 brillouin zone: number of zone points: 2 weight= 0.500 ks=< 0.250 0.250 -0.000 >, k=< 0.471 0.272 -0.000> weight= 0.500 ks=< 0.250 -0.250 0.000 >, k=< 0.157 -0.272 0.000> computational grids: density cutoff=100.000 fft= 24x 24x 42( 11777 waves 11777 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4341 waves 4341 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4326 waves 4326 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Tue Jan 31 19:13:41 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3440612501E+02 -0.10369E-05 0.10673E-03 20 -0.3440612693E+02 -0.71328E-07 0.84132E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Tue Jan 31 19:13:45 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3440612693E+02 ( -0.68812E+01/ion) total orbital energy: -0.2294761711E+01 ( -0.28685E+00/electron) hartree energy : 0.1099150903E+02 ( 0.13739E+01/electron) exc-corr energy : -0.8601249456E+01 ( -0.10752E+01/electron) ion-ion energy : -0.2341530075E+02 ( -0.46831E+01/ion) K.S. kinetic energy : 0.2415018225E+02 ( 0.30188E+01/electron) K.S. V_l energy : -0.3562533907E+02 ( -0.44532E+01/electron) K.S. V_nl energy : -0.1905928935E+01 ( -0.23824E+00/electron) K.S. V_Hart energy : 0.2198301806E+02 ( 0.27479E+01/electron) K.S. V_xc energy : -0.1089669402E+02 ( -0.13621E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1095020472E+01 Brillouin zone point: 1 weight= 0.500000 k =< 0.250 0.250 -0.000> . =< 0.471 0.272 -0.000> orbital energies: 0.6273613E-01 ( 1.707eV) occ=1.000 0.3393844E-01 ( 0.924eV) occ=1.000 0.9196668E-02 ( 0.250eV) occ=1.000 -0.1114271E-01 ( -0.303eV) occ=1.000 -0.7222613E-01 ( -1.965eV) occ=1.000 -0.1169748E+00 ( -3.183eV) occ=1.000 -0.5392957E+00 ( -14.675eV) occ=1.000 -0.5553052E+00 ( -15.111eV) occ=1.000 Brillouin zone point: 2 weight= 0.500000 k =< 0.250 -0.250 0.000> . =< 0.157 -0.272 0.000> orbital energies: 0.8921181E-01 ( 2.428eV) occ=1.000 0.5787722E-01 ( 1.575eV) occ=1.000 0.4026002E-01 ( 1.096eV) occ=1.000 0.1655787E-01 ( 0.451eV) occ=1.000 -0.4768244E-01 ( -1.298eV) occ=1.000 -0.1510195E+00 ( -4.109eV) occ=1.000 -0.5369532E+00 ( -14.611eV) occ=1.000 -0.5739403E+00 ( -15.618eV) occ=1.000 Total BAND energy : -0.3440612693E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: 1 Mg ( -0.00000 -0.00000 -0.00000 ) 2 O ( 0.00079 -0.00138 0.00015 ) 3 O ( -0.00079 0.00138 -0.00015 ) 4 H ( 0.00025 -0.00043 0.00062 ) 5 H ( -0.00025 0.00043 -0.00062 ) C.O.M. ( -0.00000 0.00000 0.00000 ) =============================================== |F| = 0.252275E-02 |F|/nion = 0.504550E-03 max|Fatom|= 0.159636E-02 ( 0.082eV/Angstrom) pseudopotential is not correctly formatted:Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:Mg.cpp2 Generated formatted_stress_filename: ./perm/Mg.cpp2 - Spline fitted, nray= 4520 - - filtered - pseudopotential is not correctly formatted:O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:O.cpp2 Generated formatted_stress_filename: ./perm/O.cpp2 - Spline fitted, nray= 4520 - - filtered - pseudopotential is not correctly formatted:H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:H.cpp2 Generated formatted_stress_filename: ./perm/H.cpp2 - Spline fitted, nray= 4520 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00038 -0.00620 -0.00013 ) ( -0.00738 0.00402 0.00022 ) ( -0.00023 0.00023 0.00602 ) =================================================== |S| = 0.12070E-01 pressure = 0.347E-02 au = 0.102E+01 Mbar = 0.102E+03 GPa = 0.101E+07 atm dE/da = 0.00402 dE/db = 0.00402 dE/dc = 0.00602 dE/dalpha = -0.00131 dE/dbeta = 0.00131 dE/dgamma = 0.03583 Writing Crystallographic Information File:./perm/brucite.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/brucite.movecs == Timing == cputime in seconds prologue : 0.119285E+02 main loop : 0.163180E+02 epilogue : 0.924180E-01 total : 0.283390E+02 cputime/step: 0.429422E+00 ( 38 evalulations, 17 linesearches) Time spent doing total step FFTs : 0.501520E+00 0.131979E-01 dot products : 0.763848E+00 0.201013E-01 geodesic : 0.548312E+00 0.144293E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.783776E+00 0.206257E-01 local pseudopotentials : 0.734600E-02 0.193316E-03 non-local pseudopotentials : 0.307254E+00 0.808563E-02 hartree potentials : 0.932800E-02 0.245474E-03 ion-ion interaction : 0.180770E+00 0.475711E-02 structure factors : 0.226580E-01 0.596263E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.248968E+00 0.655179E-02 queue fft : 0.191958E+01 0.505152E-01 queue fft (serial) : 0.113410E+01 0.298448E-01 queue fft (message passing): 0.714310E+00 0.187976E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Jan 31 19:13:57 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 9 -34.40612693 -2.4D-04 0.00795 0.00442 0.00617 0.01937 447.7 Restricting overall step due to uphill motion. alpha= 0.90 ********************************************************** * * * 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 Tue Jan 31 19:13:57 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone:Mg.cpp Generated formatted_filename: ./perm/Mg.cpp - Spline fitted, nray= 4520 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:O.cpp pseudopotential is not correctly formatted---bad brillioun zone:O.cpp Generated formatted_filename: ./perm/O.cpp - Spline fitted, nray= 4520 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:H.cpp pseudopotential is not correctly formatted---bad brillioun zone:H.cpp Generated formatted_filename: ./perm/H.cpp - Spline fitted, nray= 4520 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/brucite.movecs number of processors used: 1 processor grid : 1 x 1 x 1 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.714 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 4.992 -2.882 0.000 > a2=< 0.000 5.765 0.000 > a3=< 0.000 0.000 8.842 > reciprocal: b1=< 1.259 0.000 -0.000 > b2=< 0.629 1.090 -0.000 > b3=< -0.000 0.000 0.711 > lattice: a= 5.765 b= 5.765 c= 8.842 alpha= 90.000 beta= 90.000 gamma= 120.000 volume : 254.5 ewald summation: cut radius= 3.00 and 8 madelung= 1.60838160 brillouin zone: number of zone points: 2 weight= 0.500 ks=< 0.250 0.250 -0.000 >, k=< 0.472 0.272 -0.000> weight= 0.500 ks=< 0.250 -0.250 0.000 >, k=< 0.157 -0.272 0.000> computational grids: density cutoff=100.000 fft= 24x 24x 42( 11777 waves 11777 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4345 waves 4345 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4326 waves 4326 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Tue Jan 31 19:14:09 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3440634273E+02 -0.21961E-05 0.23349E-03 20 -0.3440634693E+02 -0.53701E-07 0.19453E-06 30 -0.3440634696E+02 -0.35487E-07 0.36286E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Tue Jan 31 19:14:14 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3440634696E+02 ( -0.68813E+01/ion) total orbital energy: -0.2270432360E+01 ( -0.28380E+00/electron) hartree energy : 0.1095127585E+02 ( 0.13689E+01/electron) exc-corr energy : -0.8604027063E+01 ( -0.10755E+01/electron) ion-ion energy : -0.2348090310E+02 ( -0.46962E+01/ion) K.S. kinetic energy : 0.2415936883E+02 ( 0.30199E+01/electron) K.S. V_l energy : -0.3552516396E+02 ( -0.44406E+01/electron) K.S. V_nl energy : -0.1906897522E+01 ( -0.23836E+00/electron) K.S. V_Hart energy : 0.2190255170E+02 ( 0.27378E+01/electron) K.S. V_xc energy : -0.1090029142E+02 ( -0.13625E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1093977304E+01 Brillouin zone point: 1 weight= 0.500000 k =< 0.250 0.250 -0.000> . =< 0.472 0.272 -0.000> orbital energies: 0.6441227E-01 ( 1.753eV) occ=1.000 0.3540640E-01 ( 0.963eV) occ=1.000 0.1042831E-01 ( 0.284eV) occ=1.000 -0.9870807E-02 ( -0.269eV) occ=1.000 -0.7060278E-01 ( -1.921eV) occ=1.000 -0.1156290E+00 ( -3.146eV) occ=1.000 -0.5375539E+00 ( -14.628eV) occ=1.000 -0.5538276E+00 ( -15.071eV) occ=1.000 Brillouin zone point: 2 weight= 0.500000 k =< 0.250 -0.250 0.000> . =< 0.157 -0.272 0.000> orbital energies: 0.9110616E-01 ( 2.479eV) occ=1.000 0.5964591E-01 ( 1.623eV) occ=1.000 0.4181132E-01 ( 1.138eV) occ=1.000 0.1798842E-01 ( 0.489eV) occ=1.000 -0.4590730E-01 ( -1.249eV) occ=1.000 -0.1499342E+00 ( -4.080eV) occ=1.000 -0.5351650E+00 ( -14.563eV) occ=1.000 -0.5727405E+00 ( -15.585eV) occ=1.000 Total BAND energy : -0.3440634696E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 Writing Crystallographic Information File:./perm/brucite.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/brucite.movecs == Timing == cputime in seconds prologue : 0.119599E+02 main loop : 0.525939E+01 epilogue : 0.390300E-01 total : 0.172584E+02 cputime/step: 0.109571E+00 ( 48 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.587560E+00 0.122408E-01 dot products : 0.912664E+00 0.190138E-01 geodesic : 0.679746E+00 0.141614E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.966660E+00 0.201387E-01 local pseudopotentials : 0.884000E-03 0.184167E-04 non-local pseudopotentials : 0.330458E+00 0.688454E-02 hartree potentials : 0.115700E-01 0.241042E-03 ion-ion interaction : 0.312600E-01 0.651250E-03 structure factors : 0.225020E-01 0.468792E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.285970E+00 0.595771E-02 queue fft : 0.246004E+01 0.512509E-01 queue fft (serial) : 0.147165E+01 0.306595E-01 queue fft (message passing): 0.899156E+00 0.187324E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Jan 31 19:14:14 2012 <<< Line search: step= 0.90 grad=-2.3D-04 hess=-1.7D-05 energy= -34.406347 mode=negative new step= 1.80 predicted energy= -34.406595 -------- Step 10 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00000000 0.00000000 0.00000000 2 O 8.0000 0.87886631 1.52224111 1.06212199 3 O 8.0000 1.75773263 0.00000000 3.60768589 4 H 1.0000 0.87886631 1.52224111 2.01172968 5 H 1.0000 1.75773263 0.00000000 2.65807821 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.637 -1.522 0.000 > a2=< 0.000 3.044 0.000 > a3=< 0.000 0.000 4.670 > a= 3.044 b= 3.044 c= 4.670 alpha= 90.000 beta= 90.000 gamma= 120.000 omega= 37.5 reciprocal lattice vectors in a.u. b1=< 1.261 0.000 -0.000 > b2=< 0.631 1.092 -0.000 > b3=< -0.000 0.000 0.712 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 Symmetry information -------------------- Group name P-3m1 Group number 164 Group order 12 No. of unique centers 3 Setting number 1 Symmetry unique atoms 1 2 4 ********************************************************** * * * 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 Tue Jan 31 19:14:14 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone:Mg.cpp Generated formatted_filename: ./perm/Mg.cpp - Spline fitted, nray= 4520 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:O.cpp pseudopotential is not correctly formatted---bad brillioun zone:O.cpp Generated formatted_filename: ./perm/O.cpp - Spline fitted, nray= 4520 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:H.cpp pseudopotential is not correctly formatted---bad brillioun zone:H.cpp Generated formatted_filename: ./perm/H.cpp - Spline fitted, nray= 4520 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/brucite.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.104297E-04 ( 0.799999E+01) - error(after)= 0.124345E-13 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.776178E-05 ( 0.799999E+01) - error(after)= 0.177636E-14 ( 0.800000E+01) number of processors used: 1 processor grid : 1 x 1 x 1 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.714 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 4.982 -2.877 0.000 > a2=< 0.000 5.753 0.000 > a3=< 0.000 0.000 8.825 > reciprocal: b1=< 1.261 0.000 -0.000 > b2=< 0.631 1.092 -0.000 > b3=< -0.000 0.000 0.712 > lattice: a= 5.753 b= 5.753 c= 8.825 alpha= 90.000 beta= 90.000 gamma= 120.000 volume : 253.0 ewald summation: cut radius= 3.00 and 8 madelung= 1.60834484 brillouin zone: number of zone points: 2 weight= 0.500 ks=< 0.250 0.250 -0.000 >, k=< 0.473 0.273 -0.000> weight= 0.500 ks=< 0.250 -0.250 0.000 >, k=< 0.158 -0.273 0.000> computational grids: density cutoff=100.000 fft= 24x 24x 42( 11669 waves 11669 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4261 waves 4261 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4268 waves 4268 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Tue Jan 31 19:14:26 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3440562667E+02 -0.20058E-05 0.23556E-03 20 -0.3440563044E+02 -0.46755E-07 0.16739E-06 30 -0.3440563047E+02 -0.30940E-07 0.32273E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Tue Jan 31 19:14:32 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3440563047E+02 ( -0.68811E+01/ion) total orbital energy: -0.2245865374E+01 ( -0.28073E+00/electron) hartree energy : 0.1091031087E+02 ( 0.13638E+01/electron) exc-corr energy : -0.8606549084E+01 ( -0.10758E+01/electron) ion-ion energy : -0.2354647485E+02 ( -0.47093E+01/ion) K.S. kinetic energy : 0.2416554133E+02 ( 0.30207E+01/electron) K.S. V_l energy : -0.3542254583E+02 ( -0.44278E+01/electron) K.S. V_nl energy : -0.1905912912E+01 ( -0.23824E+00/electron) K.S. V_Hart energy : 0.2182062174E+02 ( 0.27276E+01/electron) K.S. V_xc energy : -0.1090356971E+02 ( -0.13629E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1092936688E+01 Brillouin zone point: 1 weight= 0.500000 k =< 0.250 0.250 -0.000> . =< 0.473 0.273 -0.000> orbital energies: 0.6616281E-01 ( 1.800eV) occ=1.000 0.3691274E-01 ( 1.004eV) occ=1.000 0.1172011E-01 ( 0.319eV) occ=1.000 -0.8566160E-02 ( -0.233eV) occ=1.000 -0.6891232E-01 ( -1.875eV) occ=1.000 -0.1142582E+00 ( -3.109eV) occ=1.000 -0.5358579E+00 ( -14.582eV) occ=1.000 -0.5523998E+00 ( -15.032eV) occ=1.000 Brillouin zone point: 2 weight= 0.500000 k =< 0.250 -0.250 0.000> . =< 0.158 -0.273 0.000> orbital energies: 0.9302062E-01 ( 2.531eV) occ=1.000 0.6142587E-01 ( 1.671eV) occ=1.000 0.4338193E-01 ( 1.180eV) occ=1.000 0.1944634E-01 ( 0.529eV) occ=1.000 -0.4407634E-01 ( -1.199eV) occ=1.000 -0.1488467E+00 ( -4.050eV) occ=1.000 -0.5334249E+00 ( -14.515eV) occ=1.000 -0.5715935E+00 ( -15.554eV) occ=1.000 Total BAND energy : -0.3440563047E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: 1 Mg ( -0.00000 -0.00000 -0.00000 ) 2 O ( 0.00081 -0.00141 -0.00009 ) 3 O ( -0.00081 0.00141 0.00009 ) 4 H ( 0.00027 -0.00046 0.00083 ) 5 H ( -0.00027 0.00046 -0.00083 ) C.O.M. ( -0.00000 0.00000 -0.00000 ) =============================================== |F| = 0.269530E-02 |F|/nion = 0.539060E-03 max|Fatom|= 0.163015E-02 ( 0.084eV/Angstrom) pseudopotential is not correctly formatted:Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:Mg.cpp2 Generated formatted_stress_filename: ./perm/Mg.cpp2 - Spline fitted, nray= 4520 - - filtered - pseudopotential is not correctly formatted:O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:O.cpp2 Generated formatted_stress_filename: ./perm/O.cpp2 - Spline fitted, nray= 4520 - - filtered - pseudopotential is not correctly formatted:H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:H.cpp2 Generated formatted_stress_filename: ./perm/H.cpp2 - Spline fitted, nray= 4520 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00124 -0.00714 -0.00014 ) ( -0.00753 0.00269 0.00024 ) ( -0.00025 0.00025 0.00562 ) =================================================== |S| = 0.12175E-01 pressure = 0.236E-02 au = 0.694E+00 Mbar = 0.694E+02 GPa = 0.685E+06 atm dE/da = 0.00269 dE/db = 0.00269 dE/dc = 0.00562 dE/dalpha = -0.00142 dE/dbeta = 0.00142 dE/dgamma = 0.04106 Writing Crystallographic Information File:./perm/brucite.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/brucite.movecs == Timing == cputime in seconds prologue : 0.119129E+02 main loop : 0.174682E+02 epilogue : 0.800680E-01 total : 0.294611E+02 cputime/step: 0.363921E+00 ( 48 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.627230E+00 0.130673E-01 dot products : 0.926006E+00 0.192918E-01 geodesic : 0.666300E+00 0.138812E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.989462E+00 0.206138E-01 local pseudopotentials : 0.731000E-02 0.152292E-03 non-local pseudopotentials : 0.372830E+00 0.776729E-02 hartree potentials : 0.111560E-01 0.232417E-03 ion-ion interaction : 0.192048E+00 0.400100E-02 structure factors : 0.268620E-01 0.559625E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.307444E+00 0.640508E-02 queue fft : 0.243149E+01 0.506560E-01 queue fft (serial) : 0.143473E+01 0.298903E-01 queue fft (message passing): 0.906854E+00 0.188928E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Jan 31 19:14:44 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 10 -34.40563047 5.0D-04 0.00811 0.00461 0.01026 0.03408 494.4 Restricting overall step due to uphill motion. alpha= 0.50 ********************************************************** * * * 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 Tue Jan 31 19:14:44 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone:Mg.cpp Generated formatted_filename: ./perm/Mg.cpp - Spline fitted, nray= 4519 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:O.cpp pseudopotential is not correctly formatted---bad brillioun zone:O.cpp Generated formatted_filename: ./perm/O.cpp - Spline fitted, nray= 4519 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:H.cpp pseudopotential is not correctly formatted---bad brillioun zone:H.cpp Generated formatted_filename: ./perm/H.cpp - Spline fitted, nray= 4519 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/brucite.movecs number of processors used: 1 processor grid : 1 x 1 x 1 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.714 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 4.977 -2.874 0.000 > a2=< 0.000 5.747 0.000 > a3=< 0.000 0.000 8.815 > reciprocal: b1=< 1.262 0.000 -0.000 > b2=< 0.631 1.093 -0.000 > b3=< -0.000 0.000 0.713 > lattice: a= 5.747 b= 5.747 c= 8.815 alpha= 90.000 beta= 90.000 gamma= 120.000 volume : 252.2 ewald summation: cut radius= 3.00 and 8 madelung= 1.60844319 brillouin zone: number of zone points: 2 weight= 0.500 ks=< 0.250 0.250 -0.000 >, k=< 0.473 0.273 -0.000> weight= 0.500 ks=< 0.250 -0.250 0.000 >, k=< 0.158 -0.273 0.000> computational grids: density cutoff=100.000 fft= 24x 24x 42( 11669 waves 11669 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4261 waves 4261 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4268 waves 4268 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Tue Jan 31 19:14:56 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3440572176E+02 -0.60213E-06 0.67927E-04 20 -0.3440572274E+02 -0.82503E-07 0.42660E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Tue Jan 31 19:15:00 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3440572274E+02 ( -0.68811E+01/ion) total orbital energy: -0.2232384402E+01 ( -0.27905E+00/electron) hartree energy : 0.1088912253E+02 ( 0.13611E+01/electron) exc-corr energy : -0.8608122343E+01 ( -0.10760E+01/electron) ion-ion energy : -0.2358169816E+02 ( -0.47163E+01/ion) K.S. kinetic energy : 0.2417076663E+02 ( 0.30213E+01/electron) K.S. V_l energy : -0.3536940490E+02 ( -0.44212E+01/electron) K.S. V_nl energy : -0.1906386492E+01 ( -0.23830E+00/electron) K.S. V_Hart energy : 0.2177824505E+02 ( 0.27223E+01/electron) K.S. V_xc energy : -0.1090560469E+02 ( -0.13632E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1092358858E+01 Brillouin zone point: 1 weight= 0.500000 k =< 0.250 0.250 -0.000> . =< 0.473 0.273 -0.000> orbital energies: 0.6710334E-01 ( 1.826eV) occ=1.000 0.3772326E-01 ( 1.027eV) occ=1.000 0.1240650E-01 ( 0.338eV) occ=1.000 -0.7867933E-02 ( -0.214eV) occ=1.000 -0.6800159E-01 ( -1.850eV) occ=1.000 -0.1135043E+00 ( -3.089eV) occ=1.000 -0.5348961E+00 ( -14.555eV) occ=1.000 -0.5515907E+00 ( -15.010eV) occ=1.000 Brillouin zone point: 2 weight= 0.500000 k =< 0.250 -0.250 0.000> . =< 0.158 -0.273 0.000> orbital energies: 0.9406526E-01 ( 2.560eV) occ=1.000 0.6238378E-01 ( 1.698eV) occ=1.000 0.4424597E-01 ( 1.204eV) occ=1.000 0.2023250E-01 ( 0.551eV) occ=1.000 -0.4308616E-01 ( -1.172eV) occ=1.000 -0.1482300E+00 ( -4.034eV) occ=1.000 -0.5324300E+00 ( -14.488eV) occ=1.000 -0.5709382E+00 ( -15.536eV) occ=1.000 Total BAND energy : -0.3440572274E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 Writing Crystallographic Information File:./perm/brucite.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/brucite.movecs == Timing == cputime in seconds prologue : 0.119601E+02 main loop : 0.371534E+01 epilogue : 0.968200E-01 total : 0.157723E+02 cputime/step: 0.109275E+00 ( 34 evalulations, 15 linesearches) Time spent doing total step FFTs : 0.419952E+00 0.123515E-01 dot products : 0.633188E+00 0.186232E-01 geodesic : 0.468148E+00 0.137691E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.691928E+00 0.203508E-01 local pseudopotentials : 0.878000E-03 0.258235E-04 non-local pseudopotentials : 0.229696E+00 0.675576E-02 hartree potentials : 0.815400E-02 0.239824E-03 ion-ion interaction : 0.209380E-01 0.615824E-03 structure factors : 0.161160E-01 0.474000E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.205454E+00 0.604276E-02 queue fft : 0.174239E+01 0.512466E-01 queue fft (serial) : 0.104162E+01 0.306358E-01 queue fft (message passing): 0.637820E+00 0.187594E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Jan 31 19:15:00 2012 <<< Line search: step= 0.50 grad=-1.9D-04 hess= 1.3D-05 energy= -34.405723 mode=restrict new step= 2.00 predicted energy= -34.405960 -------- Step 11 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00000000 0.00000000 0.00000000 2 O 8.0000 0.87531126 1.51608358 1.06312923 3 O 8.0000 1.75062253 0.00000000 3.58526572 4 H 1.0000 0.87531126 1.51608358 2.01247362 5 H 1.0000 1.75062253 0.00000000 2.63592132 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.626 -1.516 0.000 > a2=< 0.000 3.032 0.000 > a3=< 0.000 0.000 4.648 > a= 3.032 b= 3.032 c= 4.648 alpha= 90.000 beta= 90.000 gamma= 120.000 omega= 37.0 reciprocal lattice vectors in a.u. b1=< 1.266 0.000 -0.000 > b2=< 0.633 1.097 -0.000 > b3=< -0.000 0.000 0.715 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 Symmetry information -------------------- Group name P-3m1 Group number 164 Group order 12 No. of unique centers 3 Setting number 1 Symmetry unique atoms 1 2 4 ********************************************************** * * * 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 Tue Jan 31 19:15:00 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone:Mg.cpp Generated formatted_filename: ./perm/Mg.cpp - Spline fitted, nray= 4516 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:O.cpp pseudopotential is not correctly formatted---bad brillioun zone:O.cpp Generated formatted_filename: ./perm/O.cpp - Spline fitted, nray= 4516 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:H.cpp pseudopotential is not correctly formatted---bad brillioun zone:H.cpp Generated formatted_filename: ./perm/H.cpp - Spline fitted, nray= 4516 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/brucite.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.680263E-05 ( 0.799999E+01) - error(after)= 0.142109E-13 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.765646E-05 ( 0.799999E+01) - error(after)= 0.124345E-13 ( 0.800000E+01) number of processors used: 1 processor grid : 1 x 1 x 1 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.714 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 4.962 -2.865 0.000 > a2=< 0.000 5.730 0.000 > a3=< 0.000 0.000 8.784 > reciprocal: b1=< 1.266 0.000 -0.000 > b2=< 0.633 1.097 -0.000 > b3=< -0.000 0.000 0.715 > lattice: a= 5.730 b= 5.730 c= 8.784 alpha= 90.000 beta= 90.000 gamma= 120.000 volume : 249.8 ewald summation: cut radius= 3.00 and 8 madelung= 1.60873930 brillouin zone: number of zone points: 2 weight= 0.500 ks=< 0.250 0.250 -0.000 >, k=< 0.475 0.274 -0.000> weight= 0.500 ks=< 0.250 -0.250 0.000 >, k=< 0.158 -0.274 0.000> computational grids: density cutoff=100.000 fft= 24x 24x 42( 11581 waves 11581 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4207 waves 4207 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4214 waves 4214 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Tue Jan 31 19:15:12 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3440525296E+02 -0.55175E-05 0.61524E-03 20 -0.3440526320E+02 -0.11909E-06 0.46295E-06 30 -0.3440526328E+02 -0.78099E-07 0.85104E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Tue Jan 31 19:15:17 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3440526328E+02 ( -0.68811E+01/ion) total orbital energy: -0.2192083335E+01 ( -0.27401E+00/electron) hartree energy : 0.1082471408E+02 ( 0.13531E+01/electron) exc-corr energy : -0.8612522576E+01 ( -0.10766E+01/electron) ion-ion energy : -0.2368726735E+02 ( -0.47375E+01/ion) K.S. kinetic energy : 0.2418363932E+02 ( 0.30230E+01/electron) K.S. V_l energy : -0.3520733469E+02 ( -0.44009E+01/electron) K.S. V_nl energy : -0.1906492068E+01 ( -0.23831E+00/electron) K.S. V_Hart energy : 0.2164942817E+02 ( 0.27062E+01/electron) K.S. V_xc energy : -0.1091132406E+02 ( -0.13639E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1090643236E+01 Brillouin zone point: 1 weight= 0.500000 k =< 0.250 0.250 -0.000> . =< 0.475 0.274 -0.000> orbital energies: 0.6993710E-01 ( 1.903eV) occ=1.000 0.4015989E-01 ( 1.093eV) occ=1.000 0.1448495E-01 ( 0.394eV) occ=1.000 -0.5762177E-02 ( -0.157eV) occ=1.000 -0.6527285E-01 ( -1.776eV) occ=1.000 -0.1112442E+00 ( -3.027eV) occ=1.000 -0.5320718E+00 ( -14.479eV) occ=1.000 -0.5492310E+00 ( -14.945eV) occ=1.000 Brillouin zone point: 2 weight= 0.500000 k =< 0.250 -0.250 0.000> . =< 0.158 -0.274 0.000> orbital energies: 0.9723422E-01 ( 2.646eV) occ=1.000 0.6531037E-01 ( 1.777eV) occ=1.000 0.4685000E-01 ( 1.275eV) occ=1.000 0.2259153E-01 ( 0.615eV) occ=1.000 -0.4013633E-01 ( -1.092eV) occ=1.000 -0.1463858E+00 ( -3.983eV) occ=1.000 -0.5295040E+00 ( -14.409eV) occ=1.000 -0.5690432E+00 ( -15.485eV) occ=1.000 Total BAND energy : -0.3440526328E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: 1 Mg ( -0.00000 -0.00000 -0.00000 ) 2 O ( 0.00084 -0.00145 -0.00016 ) 3 O ( -0.00084 0.00145 0.00016 ) 4 H ( 0.00028 -0.00049 0.00112 ) 5 H ( -0.00028 0.00049 -0.00112 ) C.O.M. ( -0.00000 0.00000 -0.00000 ) =============================================== |F| = 0.297882E-02 |F|/nion = 0.595763E-03 max|Fatom|= 0.168757E-02 ( 0.087eV/Angstrom) pseudopotential is not correctly formatted:Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:Mg.cpp2 Generated formatted_stress_filename: ./perm/Mg.cpp2 - Spline fitted, nray= 4516 - - filtered - pseudopotential is not correctly formatted:O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:O.cpp2 Generated formatted_stress_filename: ./perm/O.cpp2 - Spline fitted, nray= 4516 - - filtered - pseudopotential is not correctly formatted:H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:H.cpp2 Generated formatted_stress_filename: ./perm/H.cpp2 - Spline fitted, nray= 4516 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00298 -0.00810 -0.00015 ) ( -0.00763 0.00123 0.00026 ) ( -0.00027 0.00027 0.00500 ) =================================================== |S| = 0.12625E-01 pressure = 0.108E-02 au = 0.319E+00 Mbar = 0.319E+02 GPa = 0.315E+06 atm dE/da = 0.00123 dE/db = 0.00123 dE/dc = 0.00500 dE/dalpha = -0.00152 dE/dbeta = 0.00152 dE/dgamma = 0.04639 Writing Crystallographic Information File:./perm/brucite.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/brucite.movecs == Timing == cputime in seconds prologue : 0.119130E+02 main loop : 0.177610E+02 epilogue : 0.122038E+00 total : 0.297960E+02 cputime/step: 0.370020E+00 ( 48 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.622550E+00 0.129698E-01 dot products : 0.900420E+00 0.187588E-01 geodesic : 0.647734E+00 0.134945E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.984348E+00 0.205072E-01 local pseudopotentials : 0.725600E-02 0.151167E-03 non-local pseudopotentials : 0.366144E+00 0.762800E-02 hartree potentials : 0.113160E-01 0.235750E-03 ion-ion interaction : 0.187142E+00 0.389879E-02 structure factors : 0.265720E-01 0.553583E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.303242E+00 0.631754E-02 queue fft : 0.241427E+01 0.502974E-01 queue fft (serial) : 0.142624E+01 0.297133E-01 queue fft (message passing): 0.898120E+00 0.187108E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Jan 31 19:15:29 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 11 -34.40526328 3.7D-04 0.00988 0.00506 0.01141 0.04046 540.0 Restricting overall step due to uphill motion. alpha= 0.25 ********************************************************** * * * 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 Tue Jan 31 19:15:29 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone:Mg.cpp Generated formatted_filename: ./perm/Mg.cpp - Spline fitted, nray= 4516 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:O.cpp pseudopotential is not correctly formatted---bad brillioun zone:O.cpp Generated formatted_filename: ./perm/O.cpp - Spline fitted, nray= 4516 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:H.cpp pseudopotential is not correctly formatted---bad brillioun zone:H.cpp Generated formatted_filename: ./perm/H.cpp - Spline fitted, nray= 4516 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/brucite.movecs number of processors used: 1 processor grid : 1 x 1 x 1 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.714 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 4.960 -2.864 0.000 > a2=< 0.000 5.728 0.000 > a3=< 0.000 0.000 8.779 > reciprocal: b1=< 1.267 0.000 -0.000 > b2=< 0.633 1.097 -0.000 > b3=< -0.000 0.000 0.716 > lattice: a= 5.728 b= 5.728 c= 8.779 alpha= 90.000 beta= 90.000 gamma= 120.000 volume : 249.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.60886213 brillouin zone: number of zone points: 2 weight= 0.500 ks=< 0.250 0.250 -0.000 >, k=< 0.475 0.274 -0.000> weight= 0.500 ks=< 0.250 -0.250 0.000 >, k=< 0.158 -0.274 0.000> computational grids: density cutoff=100.000 fft= 24x 24x 42( 11581 waves 11581 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4207 waves 4207 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4214 waves 4214 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Tue Jan 31 19:15:41 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3440529907E+02 -0.14950E-06 0.15789E-04 20 -0.3440529917E+02 -0.99128E-07 0.16096E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Tue Jan 31 19:15:44 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3440529917E+02 ( -0.68811E+01/ion) total orbital energy: -0.2185949542E+01 ( -0.27324E+00/electron) hartree energy : 0.1081513851E+02 ( 0.13519E+01/electron) exc-corr energy : -0.8613203980E+01 ( -0.10767E+01/electron) ion-ion energy : -0.2370320931E+02 ( -0.47406E+01/ion) K.S. kinetic energy : 0.2418571341E+02 ( 0.30232E+01/electron) K.S. V_l energy : -0.3518317348E+02 ( -0.43979E+01/electron) K.S. V_nl energy : -0.1906564314E+01 ( -0.23832E+00/electron) K.S. V_Hart energy : 0.2163027702E+02 ( 0.27038E+01/electron) K.S. V_xc energy : -0.1091220218E+02 ( -0.13640E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1090381851E+01 Brillouin zone point: 1 weight= 0.500000 k =< 0.250 0.250 -0.000> . =< 0.475 0.274 -0.000> orbital energies: 0.7037017E-01 ( 1.915eV) occ=1.000 0.4052734E-01 ( 1.103eV) occ=1.000 0.1480021E-01 ( 0.403eV) occ=1.000 -0.5446830E-02 ( -0.148eV) occ=1.000 -0.6485762E-01 ( -1.765eV) occ=1.000 -0.1108946E+00 ( -3.018eV) occ=1.000 -0.5316351E+00 ( -14.467eV) occ=1.000 -0.5488699E+00 ( -14.936eV) occ=1.000 Brillouin zone point: 2 weight= 0.500000 k =< 0.250 -0.250 0.000> . =< 0.158 -0.274 0.000> orbital energies: 0.9770678E-01 ( 2.659eV) occ=1.000 0.6573505E-01 ( 1.789eV) occ=1.000 0.4724646E-01 ( 1.286eV) occ=1.000 0.2294730E-01 ( 0.624eV) occ=1.000 -0.3968557E-01 ( -1.080eV) occ=1.000 -0.1460940E+00 ( -3.975eV) occ=1.000 -0.5290462E+00 ( -14.396eV) occ=1.000 -0.5687529E+00 ( -15.477eV) occ=1.000 Total BAND energy : -0.3440529917E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 Writing Crystallographic Information File:./perm/brucite.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/brucite.movecs == Timing == cputime in seconds prologue : 0.119133E+02 main loop : 0.280422E+01 epilogue : 0.392380E-01 total : 0.147567E+02 cputime/step: 0.107854E+00 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.319886E+00 0.123033E-01 dot products : 0.462044E+00 0.177709E-01 geodesic : 0.338712E+00 0.130274E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.523080E+00 0.201185E-01 local pseudopotentials : 0.868000E-03 0.333846E-04 non-local pseudopotentials : 0.173894E+00 0.668823E-02 hartree potentials : 0.623000E-02 0.239615E-03 ion-ion interaction : 0.209060E-01 0.804077E-03 structure factors : 0.127380E-01 0.489923E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.157630E+00 0.606269E-02 queue fft : 0.132796E+01 0.510754E-01 queue fft (serial) : 0.793210E+00 0.305081E-01 queue fft (message passing): 0.486152E+00 0.186982E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Jan 31 19:15:44 2012 <<< Line search: step= 0.25 grad=-1.5D-04 hess= 1.0D-05 energy= -34.405299 mode=restrict new step= 1.00 predicted energy= -34.405399 -------- Step 12 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00000000 0.00000000 0.00000000 2 O 8.0000 0.87385145 1.51355512 1.06355953 3 O 8.0000 1.74770291 0.00000000 3.57393924 4 H 1.0000 0.87385145 1.51355512 2.01278353 5 H 1.0000 1.74770291 0.00000000 2.62471524 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.622 -1.514 0.000 > a2=< 0.000 3.027 0.000 > a3=< 0.000 0.000 4.637 > a= 3.027 b= 3.027 c= 4.637 alpha= 90.000 beta= 90.000 gamma= 120.000 omega= 36.8 reciprocal lattice vectors in a.u. b1=< 1.268 0.000 -0.000 > b2=< 0.634 1.098 -0.000 > b3=< -0.000 0.000 0.717 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 Symmetry information -------------------- Group name P-3m1 Group number 164 Group order 12 No. of unique centers 3 Setting number 1 Symmetry unique atoms 1 2 4 ********************************************************** * * * 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 Tue Jan 31 19:15:44 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone:Mg.cpp Generated formatted_filename: ./perm/Mg.cpp - Spline fitted, nray= 4514 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:O.cpp pseudopotential is not correctly formatted---bad brillioun zone:O.cpp Generated formatted_filename: ./perm/O.cpp - Spline fitted, nray= 4514 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:H.cpp pseudopotential is not correctly formatted---bad brillioun zone:H.cpp Generated formatted_filename: ./perm/H.cpp - Spline fitted, nray= 4514 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/brucite.movecs number of processors used: 1 processor grid : 1 x 1 x 1 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.714 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 4.954 -2.860 0.000 > a2=< 0.000 5.720 0.000 > a3=< 0.000 0.000 8.764 > reciprocal: b1=< 1.268 0.000 -0.000 > b2=< 0.634 1.098 -0.000 > b3=< -0.000 0.000 0.717 > lattice: a= 5.720 b= 5.720 c= 8.764 alpha= 90.000 beta= 90.000 gamma= 120.000 volume : 248.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.60923105 brillouin zone: number of zone points: 2 weight= 0.500 ks=< 0.250 0.250 -0.000 >, k=< 0.476 0.275 -0.000> weight= 0.500 ks=< 0.250 -0.250 0.000 >, k=< 0.159 -0.275 0.000> computational grids: density cutoff=100.000 fft= 24x 24x 42( 11581 waves 11581 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4207 waves 4207 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4214 waves 4214 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Tue Jan 31 19:15:56 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3440539087E+02 -0.14935E-05 0.14135E-03 20 -0.3440539367E+02 -0.34411E-07 0.13508E-06 30 -0.3440539369E+02 -0.22814E-07 0.29901E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Tue Jan 31 19:16:01 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3440539369E+02 ( -0.68811E+01/ion) total orbital energy: -0.2167490435E+01 ( -0.27094E+00/electron) hartree energy : 0.1078653573E+02 ( 0.13483E+01/electron) exc-corr energy : -0.8615227677E+01 ( -0.10769E+01/electron) ion-ion energy : -0.2375098329E+02 ( -0.47502E+01/ion) K.S. kinetic energy : 0.2419246797E+02 ( 0.30241E+01/electron) K.S. V_l energy : -0.3511089123E+02 ( -0.43889E+01/electron) K.S. V_nl energy : -0.1907295183E+01 ( -0.23841E+00/electron) K.S. V_Hart energy : 0.2157307146E+02 ( 0.26966E+01/electron) K.S. V_xc energy : -0.1091484344E+02 ( -0.13644E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1089593606E+01 Brillouin zone point: 1 weight= 0.500000 k =< 0.250 0.250 -0.000> . =< 0.476 0.275 -0.000> orbital energies: 0.7167309E-01 ( 1.950eV) occ=1.000 0.4162959E-01 ( 1.133eV) occ=1.000 0.1574512E-01 ( 0.428eV) occ=1.000 -0.4506017E-02 ( -0.123eV) occ=1.000 -0.6360587E-01 ( -1.731eV) occ=1.000 -0.1098438E+00 ( -2.989eV) occ=1.000 -0.5303157E+00 ( -14.431eV) occ=1.000 -0.5477795E+00 ( -14.906eV) occ=1.000 Brillouin zone point: 2 weight= 0.500000 k =< 0.250 -0.250 0.000> . =< 0.159 -0.275 0.000> orbital energies: 0.9913617E-01 ( 2.698eV) occ=1.000 0.6700996E-01 ( 1.823eV) occ=1.000 0.4843800E-01 ( 1.318eV) occ=1.000 0.2401218E-01 ( 0.653eV) occ=1.000 -0.3832453E-01 ( -1.043eV) occ=1.000 -0.1452190E+00 ( -3.952eV) occ=1.000 -0.5276633E+00 ( -14.359eV) occ=1.000 -0.5678768E+00 ( -15.453eV) occ=1.000 Total BAND energy : -0.3440539369E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 -0.00000) ============= Ion Gradients ================= Ion Forces: 1 Mg ( -0.00000 -0.00000 0.00000 ) 2 O ( 0.00085 -0.00147 -0.00021 ) 3 O ( -0.00085 0.00147 0.00021 ) 4 H ( 0.00029 -0.00051 0.00127 ) 5 H ( -0.00029 0.00051 -0.00127 ) C.O.M. ( -0.00000 0.00000 0.00000 ) =============================================== |F| = 0.311971E-02 |F|/nion = 0.623941E-03 max|Fatom|= 0.170791E-02 ( 0.088eV/Angstrom) pseudopotential is not correctly formatted:Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:Mg.cpp2 Generated formatted_stress_filename: ./perm/Mg.cpp2 - Spline fitted, nray= 4514 - - filtered - pseudopotential is not correctly formatted:O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:O.cpp2 Generated formatted_stress_filename: ./perm/O.cpp2 - Spline fitted, nray= 4514 - - filtered - pseudopotential is not correctly formatted:H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:H.cpp2 Generated formatted_stress_filename: ./perm/H.cpp2 - Spline fitted, nray= 4514 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00381 -0.00857 -0.00016 ) ( -0.00770 0.00055 0.00027 ) ( -0.00028 0.00028 0.00463 ) =================================================== |S| = 0.13007E-01 pressure = 0.456E-03 au = 0.134E+00 Mbar = 0.134E+02 GPa = 0.132E+06 atm dE/da = 0.00055 dE/db = 0.00055 dE/dc = 0.00463 dE/dalpha = -0.00158 dE/dbeta = 0.00158 dE/dgamma = 0.04903 Writing Crystallographic Information File:./perm/brucite.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/brucite.movecs == Timing == cputime in seconds prologue : 0.119920E+02 main loop : 0.174436E+02 epilogue : 0.734380E-01 total : 0.295090E+02 cputime/step: 0.363408E+00 ( 48 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.624448E+00 0.130093E-01 dot products : 0.904720E+00 0.188483E-01 geodesic : 0.651232E+00 0.135673E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.987952E+00 0.205823E-01 local pseudopotentials : 0.725200E-02 0.151083E-03 non-local pseudopotentials : 0.366110E+00 0.762729E-02 hartree potentials : 0.114540E-01 0.238625E-03 ion-ion interaction : 0.187020E+00 0.389625E-02 structure factors : 0.265440E-01 0.553000E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.304764E+00 0.634925E-02 queue fft : 0.242238E+01 0.504663E-01 queue fft (serial) : 0.142932E+01 0.297775E-01 queue fft (message passing): 0.902054E+00 0.187928E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Jan 31 19:16:14 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 12 -34.40539369 -1.3D-04 0.01110 0.00531 0.00539 0.02059 584.3 Restricting overall step due to uphill motion. alpha= 0.70 ********************************************************** * * * 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 Tue Jan 31 19:16:14 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone:Mg.cpp Generated formatted_filename: ./perm/Mg.cpp - Spline fitted, nray= 4511 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:O.cpp pseudopotential is not correctly formatted---bad brillioun zone:O.cpp Generated formatted_filename: ./perm/O.cpp - Spline fitted, nray= 4511 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:H.cpp pseudopotential is not correctly formatted---bad brillioun zone:H.cpp Generated formatted_filename: ./perm/H.cpp - Spline fitted, nray= 4511 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/brucite.movecs number of processors used: 1 processor grid : 1 x 1 x 1 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.715 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 4.948 -2.857 0.000 > a2=< 0.000 5.714 0.000 > a3=< 0.000 0.000 8.748 > reciprocal: b1=< 1.270 0.000 -0.000 > b2=< 0.635 1.100 -0.000 > b3=< -0.000 0.000 0.718 > lattice: a= 5.714 b= 5.714 c= 8.748 alpha= 90.000 beta= 90.000 gamma= 120.000 volume : 247.3 ewald summation: cut radius= 3.00 and 8 madelung= 1.60972832 brillouin zone: number of zone points: 2 weight= 0.500 ks=< 0.250 0.250 -0.000 >, k=< 0.476 0.275 -0.000> weight= 0.500 ks=< 0.250 -0.250 0.000 >, k=< 0.159 -0.275 0.000> computational grids: density cutoff=100.000 fft= 24x 24x 42( 11581 waves 11581 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 42( 4207 waves 4207 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 42( 4214 waves 4214 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Tue Jan 31 19:16:26 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3440547880E+02 -0.14675E-05 0.14812E-03 20 -0.3440548145E+02 -0.31708E-07 0.13571E-06 30 -0.3440548147E+02 -0.20922E-07 0.31416E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Tue Jan 31 19:16:31 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3440548147E+02 ( -0.68811E+01/ion) total orbital energy: -0.2149307839E+01 ( -0.26866E+00/electron) hartree energy : 0.1075857850E+02 ( 0.13448E+01/electron) exc-corr energy : -0.8617127735E+01 ( -0.10771E+01/electron) ion-ion energy : -0.2379779065E+02 ( -0.47596E+01/ion) K.S. kinetic energy : 0.2419865271E+02 ( 0.30248E+01/electron) K.S. V_l energy : -0.3503993573E+02 ( -0.43800E+01/electron) K.S. V_nl energy : -0.1907858559E+01 ( -0.23848E+00/electron) K.S. V_Hart energy : 0.2151715700E+02 ( 0.26896E+01/electron) K.S. V_xc energy : -0.1091732325E+02 ( -0.13647E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1088819318E+01 Brillouin zone point: 1 weight= 0.500000 k =< 0.250 0.250 -0.000> . =< 0.476 0.275 -0.000> orbital energies: 0.7296083E-01 ( 1.985eV) occ=1.000 0.4270917E-01 ( 1.162eV) occ=1.000 0.1667808E-01 ( 0.454eV) occ=1.000 -0.3587386E-02 ( -0.098eV) occ=1.000 -0.6236955E-01 ( -1.697eV) occ=1.000 -0.1087961E+00 ( -2.961eV) occ=1.000 -0.5290120E+00 ( -14.395eV) occ=1.000 -0.5467106E+00 ( -14.877eV) occ=1.000 Brillouin zone point: 2 weight= 0.500000 k =< 0.250 -0.250 0.000> . =< 0.159 -0.275 0.000> orbital energies: 0.1005330E+00 ( 2.736eV) occ=1.000 0.6824347E-01 ( 1.857eV) occ=1.000 0.4961251E-01 ( 1.350eV) occ=1.000 0.2505429E-01 ( 0.682eV) occ=1.000 -0.3698185E-01 ( -1.006eV) occ=1.000 -0.1443363E+00 ( -3.928eV) occ=1.000 -0.5262867E+00 ( -14.321eV) occ=1.000 -0.5670187E+00 ( -15.429eV) occ=1.000 Total BAND energy : -0.3440548147E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 Writing Crystallographic Information File:./perm/brucite.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/brucite.movecs == Timing == cputime in seconds prologue : 0.121278E+02 main loop : 0.521881E+01 epilogue : 0.239898E+00 total : 0.175865E+02 cputime/step: 0.108725E+00 ( 48 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.588650E+00 0.122635E-01 dot products : 0.881404E+00 0.183626E-01 geodesic : 0.655942E+00 0.136655E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.969164E+00 0.201909E-01 local pseudopotentials : 0.864000E-03 0.180000E-04 non-local pseudopotentials : 0.318336E+00 0.663200E-02 hartree potentials : 0.116100E-01 0.241875E-03 ion-ion interaction : 0.314640E-01 0.655500E-03 structure factors : 0.222500E-01 0.463542E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.285638E+00 0.595079E-02 queue fft : 0.246766E+01 0.514095E-01 queue fft (serial) : 0.146785E+01 0.305802E-01 queue fft (message passing): 0.908824E+00 0.189338E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Jan 31 19:16:31 2012 <<< Line search: step= 0.70 grad=-1.4D-04 hess= 2.2D-05 energy= -34.405481 mode=restrict new step= 2.80 predicted energy= -34.405614 -------- Step 13 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00000000 0.00000000 0.00000000 2 O 8.0000 0.86984158 1.50660981 1.06482406 3 O 8.0000 1.73968316 0.00000000 3.53867817 4 H 1.0000 0.86984158 1.50660981 2.01378005 5 H 1.0000 1.73968316 0.00000000 2.58972218 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.610 -1.507 0.000 > a2=< 0.000 3.013 0.000 > a3=< 0.000 0.000 4.604 > a= 3.013 b= 3.013 c= 4.604 alpha= 90.000 beta= 90.000 gamma= 120.000 omega= 36.2 reciprocal lattice vectors in a.u. b1=< 1.274 0.000 -0.000 > b2=< 0.637 1.103 -0.000 > b3=< -0.000 0.000 0.722 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 Symmetry information -------------------- Group name P-3m1 Group number 164 Group order 12 No. of unique centers 3 Setting number 1 Symmetry unique atoms 1 2 4 ********************************************************** * * * 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 Tue Jan 31 19:16:31 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone:Mg.cpp Generated formatted_filename: ./perm/Mg.cpp - Spline fitted, nray= 4454 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:O.cpp pseudopotential is not correctly formatted---bad brillioun zone:O.cpp Generated formatted_filename: ./perm/O.cpp - Spline fitted, nray= 4454 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:H.cpp pseudopotential is not correctly formatted---bad brillioun zone:H.cpp Generated formatted_filename: ./perm/H.cpp - Spline fitted, nray= 4454 - - filtered - Error reading psi - bad grid nfft : 24 24 42 ngrid: 24 24 40 Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad grid nfft : 24 24 42 ngrid: 24 24 40 Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad grid Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Grid is being converted: ------------------------ To turn off automatic grid conversion: set nwpw:psi_nogrid .false. old_filename: brucite.movecs new_filename: brucite.movecs converting : 24x 24x 42 --> 24x 24x 40 converting .... psi: 1 spin: 1 nb: 1 converting .... psi: 2 spin: 1 nb: 1 converting .... psi: 3 spin: 1 nb: 1 converting .... psi: 4 spin: 1 nb: 1 converting .... psi: 5 spin: 1 nb: 1 converting .... psi: 6 spin: 1 nb: 1 converting .... psi: 7 spin: 1 nb: 1 converting .... psi: 8 spin: 1 nb: 1 converting .... psi: 1 spin: 1 nb: 2 converting .... psi: 2 spin: 1 nb: 2 converting .... psi: 3 spin: 1 nb: 2 converting .... psi: 4 spin: 1 nb: 2 converting .... psi: 5 spin: 1 nb: 2 converting .... psi: 6 spin: 1 nb: 2 converting .... psi: 7 spin: 1 nb: 2 converting .... psi: 8 spin: 1 nb: 2 input psi filename:./perm/brucite.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.983823E-05 ( 0.799999E+01) - error(after)= 0.532907E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.111523E-04 ( 0.799999E+01) - error(after)= 0.532907E-14 ( 0.800000E+01) number of processors used: 1 processor grid : 1 x 1 x 1 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.715 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 4.931 -2.847 0.000 > a2=< 0.000 5.694 0.000 > a3=< 0.000 0.000 8.699 > reciprocal: b1=< 1.274 0.000 -0.000 > b2=< 0.637 1.103 -0.000 > b3=< -0.000 0.000 0.722 > lattice: a= 5.694 b= 5.694 c= 8.699 alpha= 90.000 beta= 90.000 gamma= 120.000 volume : 244.3 ewald summation: cut radius= 3.00 and 8 madelung= 1.61122357 brillouin zone: number of zone points: 2 weight= 0.500 ks=< 0.250 0.250 -0.000 >, k=< 0.478 0.276 -0.000> weight= 0.500 ks=< 0.250 -0.250 0.000 >, k=< 0.159 -0.276 0.000> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11381 waves 11381 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4131 waves 4131 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4132 waves 4132 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Tue Jan 31 19:16:43 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3440468023E+02 -0.12432E-04 0.13376E-02 20 -0.3440470270E+02 -0.24295E-06 0.11039E-05 30 -0.3440470304E+02 -0.71663E-07 0.10622E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Tue Jan 31 19:16:48 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3440470304E+02 ( -0.68809E+01/ion) total orbital energy: -0.2094192384E+01 ( -0.26177E+00/electron) hartree energy : 0.1067481323E+02 ( 0.13344E+01/electron) exc-corr energy : -0.8622649706E+01 ( -0.10778E+01/electron) ion-ion energy : -0.2393757331E+02 ( -0.47875E+01/ion) K.S. kinetic energy : 0.2421457955E+02 ( 0.30268E+01/electron) K.S. V_l energy : -0.3482602241E+02 ( -0.43533E+01/electron) K.S. V_nl energy : -0.1907850375E+01 ( -0.23848E+00/electron) K.S. V_Hart energy : 0.2134962645E+02 ( 0.26687E+01/electron) K.S. V_xc energy : -0.1092452559E+02 ( -0.13656E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1086484772E+01 Brillouin zone point: 1 weight= 0.500000 k =< 0.250 0.250 -0.000> . =< 0.478 0.276 -0.000> orbital energies: 0.7692585E-01 ( 2.093eV) occ=1.000 0.4599010E-01 ( 1.251eV) occ=1.000 0.1954028E-01 ( 0.532eV) occ=1.000 -0.8086490E-03 ( -0.022eV) occ=1.000 -0.5862728E-01 ( -1.595eV) occ=1.000 -0.1056264E+00 ( -2.874eV) occ=1.000 -0.5251045E+00 ( -14.289eV) occ=1.000 -0.5435273E+00 ( -14.790eV) occ=1.000 Brillouin zone point: 2 weight= 0.500000 k =< 0.250 -0.250 0.000> . =< 0.159 -0.276 0.000> orbital energies: 0.1047929E+00 ( 2.852eV) occ=1.000 0.7201070E-01 ( 1.960eV) occ=1.000 0.5320208E-01 ( 1.448eV) occ=1.000 0.2823694E-01 ( 0.768eV) occ=1.000 -0.3291010E-01 ( -0.896eV) occ=1.000 -0.1416566E+00 ( -3.855eV) occ=1.000 -0.5221501E+00 ( -14.209eV) occ=1.000 -0.5644804E+00 ( -15.360eV) occ=1.000 Total BAND energy : -0.3440470304E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 -0.00000) ============= Ion Gradients ================= Ion Forces: 1 Mg ( -0.00000 -0.00000 -0.00000 ) 2 O ( 0.00084 -0.00146 -0.00013 ) 3 O ( -0.00084 0.00146 0.00013 ) 4 H ( 0.00032 -0.00056 0.00164 ) 5 H ( -0.00032 0.00056 -0.00164 ) C.O.M. ( 0.00000 -0.00000 -0.00000 ) =============================================== |F| = 0.345594E-02 |F|/nion = 0.691187E-03 max|Fatom|= 0.176742E-02 ( 0.091eV/Angstrom) pseudopotential is not correctly formatted:Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:Mg.cpp2 Generated formatted_stress_filename: ./perm/Mg.cpp2 - Spline fitted, nray= 4454 - - filtered - pseudopotential is not correctly formatted:O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:O.cpp2 Generated formatted_stress_filename: ./perm/O.cpp2 - Spline fitted, nray= 4454 - - filtered - pseudopotential is not correctly formatted:H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:H.cpp2 Generated formatted_stress_filename: ./perm/H.cpp2 - Spline fitted, nray= 4454 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00587 -0.00977 -0.00017 ) ( -0.00789 -0.00114 0.00030 ) ( -0.00031 0.00031 0.00371 ) =================================================== |S| = 0.14407E-01 pressure = -.110E-02 au = -.324E+00 Mbar = -.324E+02 GPa = -.320E+06 atm dE/da = -0.00114 dE/db = -0.00114 dE/dc = 0.00371 dE/dalpha = -0.00174 dE/dbeta = 0.00174 dE/dgamma = 0.05563 Writing Crystallographic Information File:./perm/brucite.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/brucite.movecs == Timing == cputime in seconds prologue : 0.114889E+02 main loop : 0.167869E+02 epilogue : 0.689420E-01 total : 0.283447E+02 cputime/step: 0.322824E+00 ( 52 evalulations, 23 linesearches) Time spent doing total step FFTs : 0.567682E+00 0.109170E-01 dot products : 0.964640E+00 0.185508E-01 geodesic : 0.694746E+00 0.133605E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.963190E+00 0.185229E-01 local pseudopotentials : 0.701800E-02 0.134962E-03 non-local pseudopotentials : 0.382190E+00 0.734981E-02 hartree potentials : 0.119100E-01 0.229038E-03 ion-ion interaction : 0.187982E+00 0.361504E-02 structure factors : 0.275000E-01 0.528846E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.314666E+00 0.605127E-02 queue fft : 0.231445E+01 0.445087E-01 queue fft (serial) : 0.128396E+01 0.246916E-01 queue fft (message passing): 0.939098E+00 0.180596E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Jan 31 19:17:00 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 13 -34.40470304 6.9D-04 0.01430 0.00595 0.01624 0.06424 630.2 Restricting overall step due to uphill motion. alpha= 0.50 ********************************************************** * * * 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 Tue Jan 31 19:17:00 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone:Mg.cpp Generated formatted_filename: ./perm/Mg.cpp - Spline fitted, nray= 4451 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:O.cpp pseudopotential is not correctly formatted---bad brillioun zone:O.cpp Generated formatted_filename: ./perm/O.cpp - Spline fitted, nray= 4451 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:H.cpp pseudopotential is not correctly formatted---bad brillioun zone:H.cpp Generated formatted_filename: ./perm/H.cpp - Spline fitted, nray= 4451 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/brucite.movecs number of processors used: 1 processor grid : 1 x 1 x 1 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.715 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 4.929 -2.846 0.000 > a2=< 0.000 5.692 0.000 > a3=< 0.000 0.000 8.689 > reciprocal: b1=< 1.275 0.000 -0.000 > b2=< 0.637 1.104 -0.000 > b3=< -0.000 0.000 0.723 > lattice: a= 5.692 b= 5.692 c= 8.689 alpha= 90.000 beta= 90.000 gamma= 120.000 volume : 243.8 ewald summation: cut radius= 3.00 and 8 madelung= 1.61179573 brillouin zone: number of zone points: 2 weight= 0.500 ks=< 0.250 0.250 -0.000 >, k=< 0.478 0.276 -0.000> weight= 0.500 ks=< 0.250 -0.250 0.000 >, k=< 0.159 -0.276 0.000> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11381 waves 11381 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4131 waves 4131 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4132 waves 4132 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Tue Jan 31 19:17:11 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3440474976E+02 -0.62915E-06 0.60674E-04 20 -0.3440475079E+02 -0.88475E-07 0.49899E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Tue Jan 31 19:17:14 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3440475079E+02 ( -0.68810E+01/ion) total orbital energy: -0.2084695617E+01 ( -0.26059E+00/electron) hartree energy : 0.1066089070E+02 ( 0.13326E+01/electron) exc-corr energy : -0.8623461331E+01 ( -0.10779E+01/electron) ion-ion energy : -0.2396130218E+02 ( -0.47923E+01/ion) K.S. kinetic energy : 0.2421719218E+02 ( 0.30271E+01/electron) K.S. V_l energy : -0.3479000023E+02 ( -0.43488E+01/electron) K.S. V_nl energy : -0.1908069926E+01 ( -0.23851E+00/electron) K.S. V_Hart energy : 0.2132178141E+02 ( 0.26652E+01/electron) K.S. V_xc energy : -0.1092559905E+02 ( -0.13657E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1086083292E+01 Brillouin zone point: 1 weight= 0.500000 k =< 0.250 0.250 -0.000> . =< 0.478 0.276 -0.000> orbital energies: 0.7761200E-01 ( 2.112eV) occ=1.000 0.4654247E-01 ( 1.266eV) occ=1.000 0.2003489E-01 ( 0.545eV) occ=1.000 -0.3484316E-03 ( -0.009eV) occ=1.000 -0.5798069E-01 ( -1.578eV) occ=1.000 -0.1050516E+00 ( -2.859eV) occ=1.000 -0.5244129E+00 ( -14.270eV) occ=1.000 -0.5429815E+00 ( -14.775eV) occ=1.000 Brillouin zone point: 2 weight= 0.500000 k =< 0.250 -0.250 0.000> . =< 0.159 -0.276 0.000> orbital energies: 0.1055048E+00 ( 2.871eV) occ=1.000 0.7260209E-01 ( 1.976eV) occ=1.000 0.5382075E-01 ( 1.465eV) occ=1.000 0.2876428E-01 ( 0.783eV) occ=1.000 -0.3221504E-01 ( -0.877eV) occ=1.000 -0.1411472E+00 ( -3.841eV) occ=1.000 -0.5213951E+00 ( -14.188eV) occ=1.000 -0.5640443E+00 ( -15.349eV) occ=1.000 Total BAND energy : -0.3440475079E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 Writing Crystallographic Information File:./perm/brucite.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/brucite.movecs == Timing == cputime in seconds prologue : 0.113954E+02 main loop : 0.335452E+01 epilogue : 0.383240E-01 total : 0.147883E+02 cputime/step: 0.986624E-01 ( 34 evalulations, 15 linesearches) Time spent doing total step FFTs : 0.353542E+00 0.103983E-01 dot products : 0.612140E+00 0.180041E-01 geodesic : 0.453100E+00 0.133265E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.624660E+00 0.183724E-01 local pseudopotentials : 0.864000E-03 0.254118E-04 non-local pseudopotentials : 0.221150E+00 0.650441E-02 hartree potentials : 0.780600E-02 0.229588E-03 ion-ion interaction : 0.209140E-01 0.615118E-03 structure factors : 0.155080E-01 0.456118E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.196334E+00 0.577453E-02 queue fft : 0.151389E+01 0.445263E-01 queue fft (serial) : 0.839056E+00 0.246781E-01 queue fft (message passing): 0.614982E+00 0.180877E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Jan 31 19:17:14 2012 <<< Line search: step= 0.50 grad=-9.9D-05 hess= 6.1D-06 energy= -34.404751 mode=restrict new step= 2.00 predicted energy= -34.404876 -------- Step 14 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00000000 0.00000000 0.00000000 2 O 8.0000 0.86844549 1.50419171 1.06588138 3 O 8.0000 1.73689098 0.00000000 3.51558830 4 H 1.0000 0.86844549 1.50419171 2.01479497 5 H 1.0000 1.73689098 0.00000000 2.56667471 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.605 -1.504 0.000 > a2=< 0.000 3.008 0.000 > a3=< 0.000 0.000 4.581 > a= 3.008 b= 3.008 c= 4.581 alpha= 90.000 beta= 90.000 gamma= 120.000 omega= 35.9 reciprocal lattice vectors in a.u. b1=< 1.276 0.000 -0.000 > b2=< 0.638 1.105 -0.000 > b3=< -0.000 0.000 0.726 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 Symmetry information -------------------- Group name P-3m1 Group number 164 Group order 12 No. of unique centers 3 Setting number 1 Symmetry unique atoms 1 2 4 ********************************************************** * * * 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 Tue Jan 31 19:17:14 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone:Mg.cpp Generated formatted_filename: ./perm/Mg.cpp - Spline fitted, nray= 4442 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:O.cpp pseudopotential is not correctly formatted---bad brillioun zone:O.cpp Generated formatted_filename: ./perm/O.cpp - Spline fitted, nray= 4442 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:H.cpp pseudopotential is not correctly formatted---bad brillioun zone:H.cpp Generated formatted_filename: ./perm/H.cpp - Spline fitted, nray= 4442 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/brucite.movecs number of processors used: 1 processor grid : 1 x 1 x 1 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.715 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 4.923 -2.843 0.000 > a2=< 0.000 5.685 0.000 > a3=< 0.000 0.000 8.658 > reciprocal: b1=< 1.276 0.000 -0.000 > b2=< 0.638 1.105 -0.000 > b3=< -0.000 0.000 0.726 > lattice: a= 5.685 b= 5.685 c= 8.658 alpha= 90.000 beta= 90.000 gamma= 120.000 volume : 242.3 ewald summation: cut radius= 3.00 and 8 madelung= 1.61351035 brillouin zone: number of zone points: 2 weight= 0.500 ks=< 0.250 0.250 -0.000 >, k=< 0.479 0.276 -0.000> weight= 0.500 ks=< 0.250 -0.250 0.000 >, k=< 0.160 -0.276 0.000> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11381 waves 11381 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4131 waves 4131 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4132 waves 4132 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Tue Jan 31 19:17:26 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3440486644E+02 -0.58224E-05 0.54527E-03 20 -0.3440487722E+02 -0.11853E-06 0.56655E-06 30 -0.3440487729E+02 -0.76163E-07 0.14030E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Tue Jan 31 19:17:31 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3440487729E+02 ( -0.68810E+01/ion) total orbital energy: -0.2056475146E+01 ( -0.25706E+00/electron) hartree energy : 0.1061929956E+02 ( 0.13274E+01/electron) exc-corr energy : -0.8625817694E+01 ( -0.10782E+01/electron) ion-ion energy : -0.2403201709E+02 ( -0.48064E+01/ion) K.S. kinetic energy : 0.2422481300E+02 ( 0.30281E+01/electron) K.S. V_l energy : -0.3468220096E+02 ( -0.43353E+01/electron) K.S. V_nl energy : -0.1908954108E+01 ( -0.23862E+00/electron) K.S. V_Hart energy : 0.2123859912E+02 ( 0.26548E+01/electron) K.S. V_xc energy : -0.1092873220E+02 ( -0.13661E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1084891270E+01 Brillouin zone point: 1 weight= 0.500000 k =< 0.250 0.250 -0.000> . =< 0.479 0.276 -0.000> orbital energies: 0.7966108E-01 ( 2.168eV) occ=1.000 0.4818609E-01 ( 1.311eV) occ=1.000 0.2151430E-01 ( 0.585eV) occ=1.000 0.1016858E-02 ( 0.028eV) occ=1.000 -0.5606590E-01 ( -1.526eV) occ=1.000 -0.1033411E+00 ( -2.812eV) occ=1.000 -0.5223601E+00 ( -14.214eV) occ=1.000 -0.5413727E+00 ( -14.732eV) occ=1.000 Brillouin zone point: 2 weight= 0.500000 k =< 0.250 -0.250 0.000> . =< 0.160 -0.276 0.000> orbital energies: 0.1076278E+00 ( 2.929eV) occ=1.000 0.7435404E-01 ( 2.023eV) occ=1.000 0.5566852E-01 ( 1.515eV) occ=1.000 0.3033560E-01 ( 0.825eV) occ=1.000 -0.3015737E-01 ( -0.821eV) occ=1.000 -0.1396276E+00 ( -3.799eV) occ=1.000 -0.5191473E+00 ( -14.127eV) occ=1.000 -0.5627674E+00 ( -15.314eV) occ=1.000 Total BAND energy : -0.3440487729E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00000 0.00000 -0.00000 ) 2 O ( 0.00085 -0.00147 -0.00073 ) 3 O ( -0.00085 0.00147 0.00073 ) 4 H ( 0.00034 -0.00060 0.00180 ) 5 H ( -0.00034 0.00060 -0.00180 ) C.O.M. ( -0.00000 -0.00000 0.00000 ) =============================================== |F| = 0.376933E-02 |F|/nion = 0.753867E-03 max|Fatom|= 0.192296E-02 ( 0.099eV/Angstrom) pseudopotential is not correctly formatted:Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:Mg.cpp2 Generated formatted_stress_filename: ./perm/Mg.cpp2 - Spline fitted, nray= 4442 - - filtered - pseudopotential is not correctly formatted:O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:O.cpp2 Generated formatted_stress_filename: ./perm/O.cpp2 - Spline fitted, nray= 4442 - - filtered - pseudopotential is not correctly formatted:H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:H.cpp2 Generated formatted_stress_filename: ./perm/H.cpp2 - Spline fitted, nray= 4442 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00666 -0.01023 -0.00018 ) ( -0.00797 -0.00178 0.00031 ) ( -0.00032 0.00032 0.00309 ) =================================================== |S| = 0.15015E-01 pressure = -.178E-02 au = -.525E+00 Mbar = -.525E+02 GPa = -.518E+06 atm dE/da = -0.00178 dE/db = -0.00178 dE/dc = 0.00309 dE/dalpha = -0.00182 dE/dbeta = 0.00182 dE/dgamma = 0.05815 Writing Crystallographic Information File:./perm/brucite.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/brucite.movecs == Timing == cputime in seconds prologue : 0.113584E+02 main loop : 0.164248E+02 epilogue : 0.733980E-01 total : 0.278566E+02 cputime/step: 0.342184E+00 ( 48 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.526444E+00 0.109676E-01 dot products : 0.889336E+00 0.185278E-01 geodesic : 0.639288E+00 0.133185E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.891820E+00 0.185796E-01 local pseudopotentials : 0.704600E-02 0.146792E-03 non-local pseudopotentials : 0.357568E+00 0.744933E-02 hartree potentials : 0.108920E-01 0.226917E-03 ion-ion interaction : 0.188930E+00 0.393604E-02 structure factors : 0.259120E-01 0.539833E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.291970E+00 0.608271E-02 queue fft : 0.214614E+01 0.447112E-01 queue fft (serial) : 0.118931E+01 0.247774E-01 queue fft (message passing): 0.872302E+00 0.181730E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Jan 31 19:17:42 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 14 -34.40487729 -1.7D-04 0.01555 0.00656 0.00955 0.04164 672.9 Restricting overall step due to uphill motion. alpha= 0.90 ********************************************************** * * * 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 Tue Jan 31 19:17:42 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone:Mg.cpp Generated formatted_filename: ./perm/Mg.cpp - Spline fitted, nray= 4436 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:O.cpp pseudopotential is not correctly formatted---bad brillioun zone:O.cpp Generated formatted_filename: ./perm/O.cpp - Spline fitted, nray= 4436 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:H.cpp pseudopotential is not correctly formatted---bad brillioun zone:H.cpp Generated formatted_filename: ./perm/H.cpp - Spline fitted, nray= 4436 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/brucite.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.508912E-05 ( 0.799999E+01) - error(after)= 0.710543E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.615249E-05 ( 0.799999E+01) - error(after)= 0.266454E-14 ( 0.800000E+01) number of processors used: 1 processor grid : 1 x 1 x 1 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.715 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 4.922 -2.842 0.000 > a2=< 0.000 5.683 0.000 > a3=< 0.000 0.000 8.639 > reciprocal: b1=< 1.277 0.000 -0.000 > b2=< 0.638 1.106 -0.000 > b3=< -0.000 0.000 0.727 > lattice: a= 5.683 b= 5.683 c= 8.639 alpha= 90.000 beta= 90.000 gamma= 120.000 volume : 241.6 ewald summation: cut radius= 3.00 and 8 madelung= 1.61483432 brillouin zone: number of zone points: 2 weight= 0.500 ks=< 0.250 0.250 -0.000 >, k=< 0.479 0.276 -0.000> weight= 0.500 ks=< 0.250 -0.250 0.000 >, k=< 0.160 -0.276 0.000> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11213 waves 11213 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4091 waves 4091 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4086 waves 4086 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Tue Jan 31 19:17:54 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3440439875E+02 -0.19106E-05 0.16470E-03 20 -0.3440440245E+02 -0.41423E-07 0.20346E-06 30 -0.3440440248E+02 -0.26426E-07 0.61178E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Tue Jan 31 19:17:59 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3440440248E+02 ( -0.68809E+01/ion) total orbital energy: -0.2042057892E+01 ( -0.25526E+00/electron) hartree energy : 0.1059776845E+02 ( 0.13247E+01/electron) exc-corr energy : -0.8626411561E+01 ( -0.10783E+01/electron) ion-ion energy : -0.2406773023E+02 ( -0.48135E+01/ion) K.S. kinetic energy : 0.2422498956E+02 ( 0.30281E+01/electron) K.S. V_l energy : -0.3462533352E+02 ( -0.43282E+01/electron) K.S. V_nl energy : -0.1907685185E+01 ( -0.23846E+00/electron) K.S. V_Hart energy : 0.2119553691E+02 ( 0.26494E+01/electron) K.S. V_xc energy : -0.1092956566E+02 ( -0.13662E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1084295512E+01 Brillouin zone point: 1 weight= 0.500000 k =< 0.250 0.250 -0.000> . =< 0.479 0.276 -0.000> orbital energies: 0.8072198E-01 ( 2.197eV) occ=1.000 0.4899456E-01 ( 1.333eV) occ=1.000 0.2226091E-01 ( 0.606eV) occ=1.000 0.1676832E-02 ( 0.046eV) occ=1.000 -0.5503460E-01 ( -1.498eV) occ=1.000 -0.1024165E+00 ( -2.787eV) occ=1.000 -0.5213154E+00 ( -14.186eV) occ=1.000 -0.5405797E+00 ( -14.710eV) occ=1.000 Brillouin zone point: 2 weight= 0.500000 k =< 0.250 -0.250 0.000> . =< 0.160 -0.276 0.000> orbital energies: 0.1086677E+00 ( 2.957eV) occ=1.000 0.7514016E-01 ( 2.045eV) occ=1.000 0.5662749E-01 ( 1.541eV) occ=1.000 0.3110494E-01 ( 0.846eV) occ=1.000 -0.2903367E-01 ( -0.790eV) occ=1.000 -0.1387644E+00 ( -3.776eV) occ=1.000 -0.5179703E+00 ( -14.095eV) occ=1.000 -0.5621378E+00 ( -15.297eV) occ=1.000 Total BAND energy : -0.3440440248E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 Writing Crystallographic Information File:./perm/brucite.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/brucite.movecs == Timing == cputime in seconds prologue : 0.118535E+02 main loop : 0.475618E+01 epilogue : 0.676700E-01 total : 0.166774E+02 cputime/step: 0.990871E-01 ( 48 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.501352E+00 0.104448E-01 dot products : 0.860808E+00 0.179335E-01 geodesic : 0.641202E+00 0.133584E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.888084E+00 0.185018E-01 local pseudopotentials : 0.862000E-03 0.179583E-04 non-local pseudopotentials : 0.314950E+00 0.656146E-02 hartree potentials : 0.108200E-01 0.225417E-03 ion-ion interaction : 0.312300E-01 0.650625E-03 structure factors : 0.215140E-01 0.448208E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.277472E+00 0.578067E-02 queue fft : 0.216224E+01 0.450468E-01 queue fft (serial) : 0.119856E+01 0.249699E-01 queue fft (message passing): 0.878070E+00 0.182931E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Jan 31 19:17:59 2012 <<< Line search: step= 0.90 grad=-8.7D-05 hess= 6.8D-04 energy= -34.404402 mode=bracket new step= 0.06 predicted energy= -34.404880 -------- Step 15 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00000000 0.00000000 0.00000000 2 O 8.0000 0.86842500 1.50415623 1.06589845 3 O 8.0000 1.73685001 0.00000000 3.51486275 4 H 1.0000 0.86842500 1.50415623 2.01482910 5 H 1.0000 1.73685001 0.00000000 2.56593211 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.605 -1.504 0.000 > a2=< 0.000 3.008 0.000 > a3=< 0.000 0.000 4.581 > a= 3.008 b= 3.008 c= 4.581 alpha= 90.000 beta= 90.000 gamma= 120.000 omega= 35.9 reciprocal lattice vectors in a.u. b1=< 1.276 0.000 -0.000 > b2=< 0.638 1.105 -0.000 > b3=< -0.000 0.000 0.726 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 Symmetry information -------------------- Group name P-3m1 Group number 164 Group order 12 No. of unique centers 3 Setting number 1 Symmetry unique atoms 1 2 4 ********************************************************** * * * 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 Tue Jan 31 19:17:59 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone:Mg.cpp Generated formatted_filename: ./perm/Mg.cpp - Spline fitted, nray= 4442 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:O.cpp pseudopotential is not correctly formatted---bad brillioun zone:O.cpp Generated formatted_filename: ./perm/O.cpp - Spline fitted, nray= 4442 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:H.cpp pseudopotential is not correctly formatted---bad brillioun zone:H.cpp Generated formatted_filename: ./perm/H.cpp - Spline fitted, nray= 4442 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/brucite.movecs number of processors used: 1 processor grid : 1 x 1 x 1 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.715 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 4.923 -2.842 0.000 > a2=< 0.000 5.685 0.000 > a3=< 0.000 0.000 8.656 > reciprocal: b1=< 1.276 0.000 -0.000 > b2=< 0.638 1.105 -0.000 > b3=< -0.000 0.000 0.726 > lattice: a= 5.685 b= 5.685 c= 8.656 alpha= 90.000 beta= 90.000 gamma= 120.000 volume : 242.3 ewald summation: cut radius= 3.00 and 8 madelung= 1.61360384 brillouin zone: number of zone points: 2 weight= 0.500 ks=< 0.250 0.250 -0.000 >, k=< 0.479 0.276 -0.000> weight= 0.500 ks=< 0.250 -0.250 0.000 >, k=< 0.160 -0.276 0.000> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11213 waves 11213 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4091 waves 4091 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4086 waves 4086 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Tue Jan 31 19:18:10 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3440432763E+02 -0.16440E-05 0.14089E-03 20 -0.3440433057E+02 -0.27762E-07 0.15373E-06 30 -0.3440433058E+02 -0.17432E-07 0.38582E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Tue Jan 31 19:18:15 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3440433058E+02 ( -0.68809E+01/ion) total orbital energy: -0.2055451959E+01 ( -0.25693E+00/electron) hartree energy : 0.1061722153E+02 ( 0.13272E+01/electron) exc-corr energy : -0.8625715557E+01 ( -0.10782E+01/electron) ion-ion energy : -0.2403454504E+02 ( -0.48069E+01/ion) K.S. kinetic energy : 0.2422299703E+02 ( 0.30279E+01/electron) K.S. V_l energy : -0.3467661269E+02 ( -0.43346E+01/electron) K.S. V_nl energy : -0.1907675864E+01 ( -0.23846E+00/electron) K.S. V_Hart energy : 0.2123444307E+02 ( 0.26543E+01/electron) K.S. V_xc energy : -0.1092860351E+02 ( -0.13661E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1084855394E+01 Brillouin zone point: 1 weight= 0.500000 k =< 0.250 0.250 -0.000> . =< 0.479 0.276 -0.000> orbital energies: 0.7974768E-01 ( 2.170eV) occ=1.000 0.4825308E-01 ( 1.313eV) occ=1.000 0.2156818E-01 ( 0.587eV) occ=1.000 0.1072834E-02 ( 0.029eV) occ=1.000 -0.5597463E-01 ( -1.523eV) occ=1.000 -0.1032744E+00 ( -2.810eV) occ=1.000 -0.5223211E+00 ( -14.213eV) occ=1.000 -0.5413497E+00 ( -14.731eV) occ=1.000 Brillouin zone point: 2 weight= 0.500000 k =< 0.250 -0.250 0.000> . =< 0.160 -0.276 0.000> orbital energies: 0.1077026E+00 ( 2.931eV) occ=1.000 0.7440649E-01 ( 2.025eV) occ=1.000 0.5576578E-01 ( 1.517eV) occ=1.000 0.3040647E-01 ( 0.827eV) occ=1.000 -0.3004903E-01 ( -0.818eV) occ=1.000 -0.1395537E+00 ( -3.797eV) occ=1.000 -0.5190998E+00 ( -14.126eV) occ=1.000 -0.5627527E+00 ( -15.313eV) occ=1.000 Total BAND energy : -0.3440433058E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00000 0.00000 -0.00000 ) 2 O ( 0.00085 -0.00148 -0.00066 ) 3 O ( -0.00085 0.00148 0.00066 ) 4 H ( 0.00034 -0.00060 0.00182 ) 5 H ( -0.00034 0.00060 -0.00182 ) C.O.M. ( -0.00000 0.00000 0.00000 ) =============================================== |F| = 0.377739E-02 |F|/nion = 0.755478E-03 max|Fatom|= 0.194645E-02 ( 0.100eV/Angstrom) pseudopotential is not correctly formatted:Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:Mg.cpp2 Generated formatted_stress_filename: ./perm/Mg.cpp2 - Spline fitted, nray= 4442 - - filtered - pseudopotential is not correctly formatted:O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:O.cpp2 Generated formatted_stress_filename: ./perm/O.cpp2 - Spline fitted, nray= 4442 - - filtered - pseudopotential is not correctly formatted:H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:H.cpp2 Generated formatted_stress_filename: ./perm/H.cpp2 - Spline fitted, nray= 4442 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00654 -0.01020 -0.00018 ) ( -0.00800 -0.00166 0.00032 ) ( -0.00032 0.00032 0.00317 ) =================================================== |S| = 0.14972E-01 pressure = -.168E-02 au = -.494E+00 Mbar = -.494E+02 GPa = -.487E+06 atm dE/da = -0.00166 dE/db = -0.00166 dE/dc = 0.00317 dE/dalpha = -0.00183 dE/dbeta = 0.00183 dE/dgamma = 0.05800 Writing Crystallographic Information File:./perm/brucite.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/brucite.movecs == Timing == cputime in seconds prologue : 0.113624E+02 main loop : 0.163958E+02 epilogue : 0.735740E-01 total : 0.278318E+02 cputime/step: 0.341579E+00 ( 48 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.524660E+00 0.109304E-01 dot products : 0.874758E+00 0.182241E-01 geodesic : 0.632012E+00 0.131669E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.888374E+00 0.185078E-01 local pseudopotentials : 0.694000E-02 0.144583E-03 non-local pseudopotentials : 0.356376E+00 0.742450E-02 hartree potentials : 0.107320E-01 0.223583E-03 ion-ion interaction : 0.189280E+00 0.394333E-02 structure factors : 0.255560E-01 0.532417E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.289268E+00 0.602642E-02 queue fft : 0.213058E+01 0.443871E-01 queue fft (serial) : 0.118365E+01 0.246593E-01 queue fft (message passing): 0.862254E+00 0.179636E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Jan 31 19:18:27 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 15 -34.40433058 5.5D-04 0.01576 0.00657 0.00030 0.00134 717.4 ok ok Restricting overall step due to uphill motion. alpha= 0.50 ********************************************************** * * * 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 Tue Jan 31 19:18:27 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone:Mg.cpp Generated formatted_filename: ./perm/Mg.cpp - Spline fitted, nray= 4435 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:O.cpp pseudopotential is not correctly formatted---bad brillioun zone:O.cpp Generated formatted_filename: ./perm/O.cpp - Spline fitted, nray= 4435 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:H.cpp pseudopotential is not correctly formatted---bad brillioun zone:H.cpp Generated formatted_filename: ./perm/H.cpp - Spline fitted, nray= 4435 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/brucite.movecs number of processors used: 1 processor grid : 1 x 1 x 1 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.715 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 4.910 -2.835 0.000 > a2=< 0.000 5.670 0.000 > a3=< 0.000 0.000 8.618 > reciprocal: b1=< 1.280 0.000 -0.000 > b2=< 0.640 1.108 -0.000 > b3=< -0.000 0.000 0.729 > lattice: a= 5.670 b= 5.670 c= 8.618 alpha= 90.000 beta= 90.000 gamma= 120.000 volume : 239.9 ewald summation: cut radius= 3.00 and 8 madelung= 1.61489186 brillouin zone: number of zone points: 2 weight= 0.500 ks=< 0.250 0.250 -0.000 >, k=< 0.480 0.277 -0.000> weight= 0.500 ks=< 0.250 -0.250 0.000 >, k=< 0.160 -0.277 0.000> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11213 waves 11213 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4091 waves 4091 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4092 waves 4092 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Tue Jan 31 19:18:38 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3440444016E+02 -0.16705E-04 0.16409E-02 20 -0.3440447010E+02 -0.32982E-06 0.16297E-05 30 -0.3440447055E+02 -0.93792E-07 0.16628E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Tue Jan 31 19:18:43 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3440447055E+02 ( -0.68809E+01/ion) total orbital energy: -0.2006203008E+01 ( -0.25078E+00/electron) hartree energy : 0.1054408657E+02 ( 0.13180E+01/electron) exc-corr energy : -0.8628552029E+01 ( -0.10786E+01/electron) ion-ion energy : -0.2415801764E+02 ( -0.48316E+01/ion) K.S. kinetic energy : 0.2423140250E+02 ( 0.30289E+01/electron) K.S. V_l energy : -0.3448573853E+02 ( -0.43107E+01/electron) K.S. V_nl energy : -0.1907651421E+01 ( -0.23846E+00/electron) K.S. V_Hart energy : 0.2108817315E+02 ( 0.26360E+01/electron) K.S. V_xc energy : -0.1093238871E+02 ( -0.13665E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1082793516E+01 Brillouin zone point: 1 weight= 0.500000 k =< 0.250 0.250 -0.000> . =< 0.480 0.277 -0.000> orbital energies: 0.8312221E-01 ( 2.262eV) occ=1.000 0.5107058E-01 ( 1.390eV) occ=1.000 0.2406162E-01 ( 0.655eV) occ=1.000 0.3447780E-02 ( 0.094eV) occ=1.000 -0.5270596E-01 ( -1.434eV) occ=1.000 -0.1003508E+00 ( -2.731eV) occ=1.000 -0.5185540E+00 ( -14.111eV) occ=1.000 -0.5383045E+00 ( -14.648eV) occ=1.000 Brillouin zone point: 2 weight= 0.500000 k =< 0.250 -0.250 0.000> . =< 0.160 -0.277 0.000> orbital energies: 0.1113484E+00 ( 3.030eV) occ=1.000 0.7764224E-01 ( 2.113eV) occ=1.000 0.5882885E-01 ( 1.601eV) occ=1.000 0.3317759E-01 ( 0.903eV) occ=1.000 -0.2657050E-01 ( -0.723eV) occ=1.000 -0.1370169E+00 ( -3.728eV) occ=1.000 -0.5150867E+00 ( -14.016eV) occ=1.000 -0.5603128E+00 ( -15.247eV) occ=1.000 Total BAND energy : -0.3440447055E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 Writing Crystallographic Information File:./perm/brucite.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/brucite.movecs == Timing == cputime in seconds prologue : 0.113934E+02 main loop : 0.519792E+01 epilogue : 0.388780E-01 total : 0.166302E+02 cputime/step: 0.999601E-01 ( 52 evalulations, 23 linesearches) Time spent doing total step FFTs : 0.539964E+00 0.103839E-01 dot products : 0.937762E+00 0.180339E-01 geodesic : 0.702682E+00 0.135131E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.958356E+00 0.184299E-01 local pseudopotentials : 0.838000E-03 0.161154E-04 non-local pseudopotentials : 0.337908E+00 0.649823E-02 hartree potentials : 0.117160E-01 0.225308E-03 ion-ion interaction : 0.312940E-01 0.601808E-03 structure factors : 0.226320E-01 0.435231E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.294436E+00 0.566223E-02 queue fft : 0.230802E+01 0.443850E-01 queue fft (serial) : 0.128522E+01 0.247158E-01 queue fft (message passing): 0.936532E+00 0.180102E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Jan 31 19:18:43 2012 <<< Line search: step= 0.50 grad=-2.9D-04 hess= 2.3D-05 energy= -34.404471 mode=restrict new step= 2.00 predicted energy= -34.404821 -------- Step 16 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00000000 0.00000000 0.00000000 2 O 8.0000 0.85909344 1.48799349 1.07859124 3 O 8.0000 1.71818688 0.00000000 3.41989772 4 H 1.0000 0.85909344 1.48799349 2.03202517 5 H 1.0000 1.71818688 0.00000000 2.46646378 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.577 -1.488 0.000 > a2=< 0.000 2.976 0.000 > a3=< 0.000 0.000 4.498 > a= 2.976 b= 2.976 c= 4.498 alpha= 90.000 beta= 90.000 gamma= 120.000 omega= 34.5 reciprocal lattice vectors in a.u. b1=< 1.290 0.000 -0.000 > b2=< 0.645 1.117 -0.000 > b3=< -0.000 0.000 0.739 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 Symmetry information -------------------- Group name P-3m1 Group number 164 Group order 12 No. of unique centers 3 Setting number 1 Symmetry unique atoms 1 2 4 ********************************************************** * * * 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 Tue Jan 31 19:18:43 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone:Mg.cpp Generated formatted_filename: ./perm/Mg.cpp - Spline fitted, nray= 4414 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:O.cpp pseudopotential is not correctly formatted---bad brillioun zone:O.cpp Generated formatted_filename: ./perm/O.cpp - Spline fitted, nray= 4414 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:H.cpp pseudopotential is not correctly formatted---bad brillioun zone:H.cpp Generated formatted_filename: ./perm/H.cpp - Spline fitted, nray= 4414 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/brucite.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.192365E-04 ( 0.799998E+01) - error(after)= 0.106581E-13 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.247766E-04 ( 0.799998E+01) - error(after)= 0.621725E-14 ( 0.800000E+01) number of processors used: 1 processor grid : 1 x 1 x 1 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.716 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 4.870 -2.812 0.000 > a2=< 0.000 5.624 0.000 > a3=< 0.000 0.000 8.501 > reciprocal: b1=< 1.290 0.000 -0.000 > b2=< 0.645 1.117 -0.000 > b3=< -0.000 0.000 0.739 > lattice: a= 5.624 b= 5.624 c= 8.501 alpha= 90.000 beta= 90.000 gamma= 120.000 volume : 232.8 ewald summation: cut radius= 3.00 and 8 madelung= 1.61877363 brillouin zone: number of zone points: 2 weight= 0.500 ks=< 0.250 0.250 -0.000 >, k=< 0.484 0.279 -0.000> weight= 0.500 ks=< 0.250 -0.250 0.000 >, k=< 0.161 -0.279 0.000> computational grids: density cutoff=100.000 fft= 24x 24x 40( 10859 waves 10859 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 3949 waves 3949 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 3922 waves 3922 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Tue Jan 31 19:18:55 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3440195666E+02 -0.13939E-03 0.14714E-01 20 -0.3440221332E+02 -0.27328E-05 0.13404E-04 30 -0.3440221869E+02 -0.86673E-07 0.36045E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Tue Jan 31 19:19:01 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3440221869E+02 ( -0.68804E+01/ion) total orbital energy: -0.1854443061E+01 ( -0.23181E+00/electron) hartree energy : 0.1033767564E+02 ( 0.12922E+01/electron) exc-corr energy : -0.8637418655E+01 ( -0.10797E+01/electron) ion-ion energy : -0.2451694792E+02 ( -0.49034E+01/ion) K.S. kinetic energy : 0.2425182784E+02 ( 0.30315E+01/electron) K.S. V_l energy : -0.3393522817E+02 ( -0.42419E+01/electron) K.S. V_nl energy : -0.1902127435E+01 ( -0.23777E+00/electron) K.S. V_Hart energy : 0.2067535129E+02 ( 0.25844E+01/electron) K.S. V_xc energy : -0.1094426658E+02 ( -0.13680E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1076466115E+01 Brillouin zone point: 1 weight= 0.500000 k =< 0.250 0.250 -0.000> . =< 0.484 0.279 -0.000> orbital energies: 0.9364917E-01 ( 2.548eV) occ=1.000 0.5982673E-01 ( 1.628eV) occ=1.000 0.3206013E-01 ( 0.872eV) occ=1.000 0.1074869E-01 ( 0.292eV) occ=1.000 -0.4284552E-01 ( -1.166eV) occ=1.000 -0.9124524E-01 ( -2.483eV) occ=1.000 -0.5071514E+00 ( -13.800eV) occ=1.000 -0.5292669E+00 ( -14.402eV) occ=1.000 Brillouin zone point: 2 weight= 0.500000 k =< 0.250 -0.250 0.000> . =< 0.161 -0.279 0.000> orbital energies: 0.1227919E+00 ( 3.341eV) occ=1.000 0.8752089E-01 ( 2.382eV) occ=1.000 0.6856737E-01 ( 1.866eV) occ=1.000 0.4199226E-01 ( 1.143eV) occ=1.000 -0.1605366E-01 ( -0.437eV) occ=1.000 -0.1289888E+00 ( -3.510eV) occ=1.000 -0.5028453E+00 ( -13.683eV) occ=1.000 -0.5532035E+00 ( -15.054eV) occ=1.000 Total BAND energy : -0.3440221869E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00000 0.00000 -0.00000) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00000 0.00000 0.00000 ) 2 O ( 0.00089 -0.00153 -0.00181 ) 3 O ( -0.00089 0.00153 0.00181 ) 4 H ( 0.00046 -0.00079 -0.00126 ) 5 H ( -0.00046 0.00079 0.00126 ) C.O.M. ( -0.00000 0.00000 -0.00000 ) =============================================== |F| = 0.420564E-02 |F|/nion = 0.841129E-03 max|Fatom|= 0.253367E-02 ( 0.130eV/Angstrom) pseudopotential is not correctly formatted:Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:Mg.cpp2 Generated formatted_stress_filename: ./perm/Mg.cpp2 - Spline fitted, nray= 4414 - - filtered - pseudopotential is not correctly formatted:O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:O.cpp2 Generated formatted_stress_filename: ./perm/O.cpp2 - Spline fitted, nray= 4414 - - filtered - pseudopotential is not correctly formatted:H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:H.cpp2 Generated formatted_stress_filename: ./perm/H.cpp2 - Spline fitted, nray= 4414 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.01117 -0.01305 -0.00023 ) ( -0.00863 -0.00536 0.00041 ) ( -0.00041 0.00041 0.00294 ) =================================================== |S| = 0.20186E-01 pressure = -.453E-02 au = -.133E+01 Mbar = -.133E+03 GPa = -.132E+07 atm dE/da = -0.00536 dE/db = -0.00536 dE/dc = 0.00294 dE/dalpha = -0.00230 dE/dbeta = 0.00230 dE/dgamma = 0.07341 Writing Crystallographic Information File:./perm/brucite.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/brucite.movecs == Timing == cputime in seconds prologue : 0.113638E+02 main loop : 0.179747E+02 epilogue : 0.672460E-01 total : 0.294058E+02 cputime/step: 0.280854E+00 ( 64 evalulations, 29 linesearches) Time spent doing total step FFTs : 0.691898E+00 0.108109E-01 dot products : 0.117366E+01 0.183384E-01 geodesic : 0.882082E+00 0.137825E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.118509E+01 0.185170E-01 local pseudopotentials : 0.684800E-02 0.107000E-03 non-local pseudopotentials : 0.436710E+00 0.682359E-02 hartree potentials : 0.138200E-01 0.215938E-03 ion-ion interaction : 0.187958E+00 0.293684E-02 structure factors : 0.308140E-01 0.481469E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.377146E+00 0.589291E-02 queue fft : 0.284757E+01 0.444932E-01 queue fft (serial) : 0.158531E+01 0.247704E-01 queue fft (message passing): 0.115590E+01 0.180610E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Jan 31 19:19:13 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 16 -34.40221869 2.1D-03 0.01540 0.00739 0.03905 0.15547 763.4 Restricting overall step due to uphill motion. alpha= 0.25 ********************************************************** * * * 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 Tue Jan 31 19:19:13 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone:Mg.cpp Generated formatted_filename: ./perm/Mg.cpp - Spline fitted, nray= 4413 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:O.cpp pseudopotential is not correctly formatted---bad brillioun zone:O.cpp Generated formatted_filename: ./perm/O.cpp - Spline fitted, nray= 4413 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:H.cpp pseudopotential is not correctly formatted---bad brillioun zone:H.cpp Generated formatted_filename: ./perm/H.cpp - Spline fitted, nray= 4413 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/brucite.movecs number of processors used: 1 processor grid : 1 x 1 x 1 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.716 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 4.884 -2.820 0.000 > a2=< 0.000 5.640 0.000 > a3=< 0.000 0.000 8.522 > reciprocal: b1=< 1.286 0.000 -0.000 > b2=< 0.643 1.114 -0.000 > b3=< -0.000 0.000 0.737 > lattice: a= 5.640 b= 5.640 c= 8.522 alpha= 90.000 beta= 90.000 gamma= 120.000 volume : 234.7 ewald summation: cut radius= 3.00 and 8 madelung= 1.61908105 brillouin zone: number of zone points: 2 weight= 0.500 ks=< 0.250 0.250 -0.000 >, k=< 0.482 0.279 -0.000> weight= 0.500 ks=< 0.250 -0.250 0.000 >, k=< 0.161 -0.279 0.000> computational grids: density cutoff=100.000 fft= 24x 24x 40( 10859 waves 10859 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 3949 waves 3949 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 3922 waves 3922 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Tue Jan 31 19:19:24 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3440236612E+02 -0.71037E-05 0.79314E-03 20 -0.3440237928E+02 -0.13758E-06 0.62017E-06 30 -0.3440237936E+02 -0.87930E-07 0.11428E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Tue Jan 31 19:19:29 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3440237936E+02 ( -0.68805E+01/ion) total orbital energy: -0.1895514705E+01 ( -0.23694E+00/electron) hartree energy : 0.1039141016E+02 ( 0.12989E+01/electron) exc-corr energy : -0.8634400175E+01 ( -0.10793E+01/electron) ion-ion energy : -0.2442136806E+02 ( -0.48843E+01/ion) K.S. kinetic energy : 0.2424257934E+02 ( 0.30303E+01/electron) K.S. V_l energy : -0.3407836462E+02 ( -0.42598E+01/electron) K.S. V_nl energy : -0.1902235996E+01 ( -0.23778E+00/electron) K.S. V_Hart energy : 0.2078282031E+02 ( 0.25979E+01/electron) K.S. V_xc energy : -0.1094031373E+02 ( -0.13675E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1078189481E+01 Brillouin zone point: 1 weight= 0.500000 k =< 0.250 0.250 -0.000> . =< 0.482 0.279 -0.000> orbital energies: 0.9088200E-01 ( 2.473eV) occ=1.000 0.5742368E-01 ( 1.563eV) occ=1.000 0.2989975E-01 ( 0.814eV) occ=1.000 0.8710654E-02 ( 0.237eV) occ=1.000 -0.4542567E-01 ( -1.236eV) occ=1.000 -0.9358550E-01 ( -2.547eV) occ=1.000 -0.5102893E+00 ( -13.886eV) occ=1.000 -0.5318225E+00 ( -14.472eV) occ=1.000 Brillouin zone point: 2 weight= 0.500000 k =< 0.250 -0.250 0.000> . =< 0.161 -0.279 0.000> orbital energies: 0.1196651E+00 ( 3.256eV) occ=1.000 0.8464409E-01 ( 2.303eV) occ=1.000 0.6598064E-01 ( 1.795eV) occ=1.000 0.3952844E-01 ( 1.076eV) occ=1.000 -0.1881391E-01 ( -0.512eV) occ=1.000 -0.1309811E+00 ( -3.564eV) occ=1.000 -0.5061170E+00 ( -13.772eV) occ=1.000 -0.5552139E+00 ( -15.108eV) occ=1.000 Total BAND energy : -0.3440237936E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 Writing Crystallographic Information File:./perm/brucite.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/brucite.movecs == Timing == cputime in seconds prologue : 0.113678E+02 main loop : 0.465731E+01 epilogue : 0.667320E-01 total : 0.160918E+02 cputime/step: 0.970273E-01 ( 48 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.497612E+00 0.103669E-01 dot products : 0.816484E+00 0.170101E-01 geodesic : 0.607604E+00 0.126584E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.882780E+00 0.183913E-01 local pseudopotentials : 0.814000E-03 0.169583E-04 non-local pseudopotentials : 0.297050E+00 0.618854E-02 hartree potentials : 0.101780E-01 0.212042E-03 ion-ion interaction : 0.311680E-01 0.649333E-03 structure factors : 0.203320E-01 0.423583E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.269804E+00 0.562092E-02 queue fft : 0.212502E+01 0.442712E-01 queue fft (serial) : 0.118439E+01 0.246749E-01 queue fft (message passing): 0.861526E+00 0.179485E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Jan 31 19:19:29 2012 <<< Line search: step= 0.25 grad=-7.6D-04 hess= 4.9D-04 energy= -34.402379 mode=downhill new step= 0.78 predicted energy= -34.402518 -------- Step 17 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00000000 0.00000000 0.00000000 2 O 8.0000 0.86681336 1.50136479 1.06963450 3 O 8.0000 1.73362673 0.00000000 3.46307043 4 H 1.0000 0.86681336 1.50136479 2.01996024 5 H 1.0000 1.73362673 0.00000000 2.51274470 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.600 -1.501 0.000 > a2=< 0.000 3.003 0.000 > a3=< 0.000 0.000 4.533 > a= 3.003 b= 3.003 c= 4.533 alpha= 90.000 beta= 90.000 gamma= 120.000 omega= 35.4 reciprocal lattice vectors in a.u. b1=< 1.279 0.000 -0.000 > b2=< 0.639 1.107 -0.000 > b3=< -0.000 0.000 0.734 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 Symmetry information -------------------- Group name P-3m1 Group number 164 Group order 12 No. of unique centers 3 Setting number 1 Symmetry unique atoms 1 2 4 ********************************************************** * * * 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 Tue Jan 31 19:19:29 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone:Mg.cpp Generated formatted_filename: ./perm/Mg.cpp - Spline fitted, nray= 4411 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:O.cpp pseudopotential is not correctly formatted---bad brillioun zone:O.cpp Generated formatted_filename: ./perm/O.cpp - Spline fitted, nray= 4411 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:H.cpp pseudopotential is not correctly formatted---bad brillioun zone:H.cpp Generated formatted_filename: ./perm/H.cpp - Spline fitted, nray= 4411 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/brucite.movecs number of processors used: 1 processor grid : 1 x 1 x 1 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.715 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 4.914 -2.837 0.000 > a2=< 0.000 5.674 0.000 > a3=< 0.000 0.000 8.566 > reciprocal: b1=< 1.279 0.000 -0.000 > b2=< 0.639 1.107 -0.000 > b3=< -0.000 0.000 0.734 > lattice: a= 5.674 b= 5.674 c= 8.566 alpha= 90.000 beta= 90.000 gamma= 120.000 volume : 238.8 ewald summation: cut radius= 3.00 and 8 madelung= 1.61972890 brillouin zone: number of zone points: 2 weight= 0.500 ks=< 0.250 0.250 -0.000 >, k=< 0.479 0.277 -0.000> weight= 0.500 ks=< 0.250 -0.250 0.000 >, k=< 0.160 -0.277 0.000> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11045 waves 11045 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4039 waves 4039 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4030 waves 4030 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Tue Jan 31 19:19:40 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3440383525E+02 -0.36327E-04 0.36216E-02 20 -0.3440390207E+02 -0.78149E-06 0.33781E-05 30 -0.3440390348E+02 -0.77760E-07 0.60999E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Tue Jan 31 19:19:46 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3440390348E+02 ( -0.68808E+01/ion) total orbital energy: -0.1981133711E+01 ( -0.24764E+00/electron) hartree energy : 0.1051108183E+02 ( 0.13139E+01/electron) exc-corr energy : -0.8628744938E+01 ( -0.10786E+01/electron) ion-ion energy : -0.2421583240E+02 ( -0.48432E+01/ion) K.S. kinetic energy : 0.2422918069E+02 ( 0.30286E+01/electron) K.S. V_l energy : -0.3439380071E+02 ( -0.42992E+01/electron) K.S. V_nl energy : -0.1905787967E+01 ( -0.23822E+00/electron) K.S. V_Hart energy : 0.2102216367E+02 ( 0.26278E+01/electron) K.S. V_xc energy : -0.1093288940E+02 ( -0.13666E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1081766434E+01 Brillouin zone point: 1 weight= 0.500000 k =< 0.250 0.250 -0.000> . =< 0.479 0.277 -0.000> orbital energies: 0.8511698E-01 ( 2.316eV) occ=1.000 0.5241673E-01 ( 1.426eV) occ=1.000 0.2545067E-01 ( 0.693eV) occ=1.000 0.4427149E-02 ( 0.120eV) occ=1.000 -0.5089355E-01 ( -1.385eV) occ=1.000 -0.9847400E-01 ( -2.680eV) occ=1.000 -0.5167351E+00 ( -14.061eV) occ=1.000 -0.5371006E+00 ( -14.615eV) occ=1.000 Brillouin zone point: 2 weight= 0.500000 k =< 0.250 -0.250 0.000> . =< 0.160 -0.277 0.000> orbital energies: 0.1131049E+00 ( 3.078eV) occ=1.000 0.7861890E-01 ( 2.139eV) occ=1.000 0.6054209E-01 ( 1.647eV) occ=1.000 0.3437707E-01 ( 0.935eV) occ=1.000 -0.2465213E-01 ( -0.671eV) occ=1.000 -0.1351194E+00 ( -3.677eV) occ=1.000 -0.5128310E+00 ( -13.955eV) occ=1.000 -0.5593825E+00 ( -15.222eV) occ=1.000 Total BAND energy : -0.3440390348E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00000 -0.00000 -0.00000) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00000 0.00000 0.00000 ) 2 O ( 0.00086 -0.00149 -0.00185 ) 3 O ( -0.00086 0.00149 0.00185 ) 4 H ( 0.00039 -0.00068 0.00105 ) 5 H ( -0.00039 0.00068 -0.00105 ) C.O.M. ( -0.00000 -0.00000 -0.00000 ) =============================================== |F| = 0.402539E-02 |F|/nion = 0.805078E-03 max|Fatom|= 0.252751E-02 ( 0.130eV/Angstrom) pseudopotential is not correctly formatted:Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:Mg.cpp2 Generated formatted_stress_filename: ./perm/Mg.cpp2 - Spline fitted, nray= 4411 - - filtered - pseudopotential is not correctly formatted:O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:O.cpp2 Generated formatted_stress_filename: ./perm/O.cpp2 - Spline fitted, nray= 4411 - - filtered - pseudopotential is not correctly formatted:H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:H.cpp2 Generated formatted_stress_filename: ./perm/H.cpp2 - Spline fitted, nray= 4411 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00714 -0.01061 -0.00020 ) ( -0.00813 -0.00212 0.00035 ) ( -0.00035 0.00035 0.00263 ) =================================================== |S| = 0.15538E-01 pressure = -.221E-02 au = -.650E+00 Mbar = -.650E+02 GPa = -.641E+06 atm dE/da = -0.00212 dE/db = -0.00212 dE/dc = 0.00263 dE/dalpha = -0.00199 dE/dbeta = 0.00199 dE/dgamma = 0.06021 Writing Crystallographic Information File:./perm/brucite.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/brucite.movecs == Timing == cputime in seconds prologue : 0.113580E+02 main loop : 0.174572E+02 epilogue : 0.715140E-01 total : 0.288867E+02 cputime/step: 0.295885E+00 ( 59 evalulations, 26 linesearches) Time spent doing total step FFTs : 0.636864E+00 0.107943E-01 dot products : 0.105943E+01 0.179564E-01 geodesic : 0.777348E+00 0.131754E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.108862E+01 0.184512E-01 local pseudopotentials : 0.681600E-02 0.115525E-03 non-local pseudopotentials : 0.413756E+00 0.701281E-02 hartree potentials : 0.128480E-01 0.217763E-03 ion-ion interaction : 0.187316E+00 0.317485E-02 structure factors : 0.292680E-01 0.496068E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.347540E+00 0.589051E-02 queue fft : 0.261390E+01 0.443034E-01 queue fft (serial) : 0.145464E+01 0.246549E-01 queue fft (message passing): 0.105608E+01 0.178997E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Jan 31 19:19:58 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 17 -34.40390348 -1.7D-03 0.01586 0.00699 0.02115 0.06466 808.4 Restricting overall step due to uphill motion. alpha= 0.70 ********************************************************** * * * 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 Tue Jan 31 19:19:58 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone:Mg.cpp Generated formatted_filename: ./perm/Mg.cpp - Spline fitted, nray= 4404 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:O.cpp pseudopotential is not correctly formatted---bad brillioun zone:O.cpp Generated formatted_filename: ./perm/O.cpp - Spline fitted, nray= 4404 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:H.cpp pseudopotential is not correctly formatted---bad brillioun zone:H.cpp Generated formatted_filename: ./perm/H.cpp - Spline fitted, nray= 4404 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/brucite.movecs number of processors used: 1 processor grid : 1 x 1 x 1 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.715 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 4.917 -2.839 0.000 > a2=< 0.000 5.678 0.000 > a3=< 0.000 0.000 8.552 > reciprocal: b1=< 1.278 0.000 -0.000 > b2=< 0.639 1.107 -0.000 > b3=< -0.000 0.000 0.735 > lattice: a= 5.678 b= 5.678 c= 8.552 alpha= 90.000 beta= 90.000 gamma= 120.000 volume : 238.7 ewald summation: cut radius= 3.00 and 8 madelung= 1.62119103 brillouin zone: number of zone points: 2 weight= 0.500 ks=< 0.250 0.250 -0.000 >, k=< 0.479 0.277 -0.000> weight= 0.500 ks=< 0.250 -0.250 0.000 >, k=< 0.160 -0.277 0.000> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11045 waves 11045 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4039 waves 4039 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4030 waves 4030 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Tue Jan 31 19:20:09 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3440395266E+02 -0.31171E-06 0.10200E-04 20 -0.3440395310E+02 -0.90888E-07 0.78446E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Tue Jan 31 19:20:12 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3440395310E+02 ( -0.68808E+01/ion) total orbital energy: -0.1979212246E+01 ( -0.24740E+00/electron) hartree energy : 0.1051017616E+02 ( 0.13138E+01/electron) exc-corr energy : -0.8628971337E+01 ( -0.10786E+01/electron) ion-ion energy : -0.2421882214E+02 ( -0.48438E+01/ion) K.S. kinetic energy : 0.2422998758E+02 ( 0.30287E+01/electron) K.S. V_l energy : -0.3439035748E+02 ( -0.42988E+01/electron) K.S. V_nl energy : -0.1905965880E+01 ( -0.23825E+00/electron) K.S. V_Hart energy : 0.2102035232E+02 ( 0.26275E+01/electron) K.S. V_xc energy : -0.1093322879E+02 ( -0.13667E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1081684410E+01 Brillouin zone point: 1 weight= 0.500000 k =< 0.250 0.250 -0.000> . =< 0.479 0.277 -0.000> orbital energies: 0.8536214E-01 ( 2.323eV) occ=1.000 0.5249688E-01 ( 1.429eV) occ=1.000 0.2558569E-01 ( 0.696eV) occ=1.000 0.4452676E-02 ( 0.121eV) occ=1.000 -0.5068473E-01 ( -1.379eV) occ=1.000 -0.9825496E-01 ( -2.674eV) occ=1.000 -0.5166349E+00 ( -14.058eV) occ=1.000 -0.5370969E+00 ( -14.615eV) occ=1.000 Brillouin zone point: 2 weight= 0.500000 k =< 0.250 -0.250 0.000> . =< 0.160 -0.277 0.000> orbital energies: 0.1132144E+00 ( 3.081eV) occ=1.000 0.7849565E-01 ( 2.136eV) occ=1.000 0.6071969E-01 ( 1.652eV) occ=1.000 0.3439933E-01 ( 0.936eV) occ=1.000 -0.2440229E-01 ( -0.664eV) occ=1.000 -0.1348508E+00 ( -3.670eV) occ=1.000 -0.5126246E+00 ( -13.949eV) occ=1.000 -0.5593896E+00 ( -15.222eV) occ=1.000 Total BAND energy : -0.3440395310E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 Writing Crystallographic Information File:./perm/brucite.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/brucite.movecs == Timing == cputime in seconds prologue : 0.113822E+02 main loop : 0.294085E+01 epilogue : 0.390340E-01 total : 0.143621E+02 cputime/step: 0.980283E-01 ( 30 evalulations, 13 linesearches) Time spent doing total step FFTs : 0.313250E+00 0.104417E-01 dot products : 0.517726E+00 0.172575E-01 geodesic : 0.382086E+00 0.127362E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.552642E+00 0.184214E-01 local pseudopotentials : 0.844000E-03 0.281333E-04 non-local pseudopotentials : 0.190862E+00 0.636207E-02 hartree potentials : 0.660800E-02 0.220267E-03 ion-ion interaction : 0.208440E-01 0.694800E-03 structure factors : 0.137040E-01 0.456800E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.173778E+00 0.579260E-02 queue fft : 0.133901E+01 0.446335E-01 queue fft (serial) : 0.743184E+00 0.247728E-01 queue fft (message passing): 0.542784E+00 0.180928E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Jan 31 19:20:12 2012 <<< Line search: step= 0.70 grad=-7.4D-05 hess= 5.0D-06 energy= -34.403953 mode=restrict new step= 2.80 predicted energy= -34.404072 -------- Step 18 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00000000 0.00000000 0.00000000 2 O 8.0000 0.86875373 1.50472561 1.06438936 3 O 8.0000 1.73750747 0.00000000 3.44031909 4 H 1.0000 0.86875373 1.50472561 2.01375167 5 H 1.0000 1.73750747 0.00000000 2.49095679 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.606 -1.505 0.000 > a2=< 0.000 3.009 0.000 > a3=< 0.000 0.000 4.505 > a= 3.009 b= 3.009 c= 4.505 alpha= 90.000 beta= 90.000 gamma= 120.000 omega= 35.3 reciprocal lattice vectors in a.u. b1=< 1.276 0.000 -0.000 > b2=< 0.638 1.105 -0.000 > b3=< -0.000 0.000 0.738 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 Symmetry information -------------------- Group name P-3m1 Group number 164 Group order 12 No. of unique centers 3 Setting number 1 Symmetry unique atoms 1 2 4 ********************************************************** * * * 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 Tue Jan 31 19:20:12 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone:Mg.cpp Generated formatted_filename: ./perm/Mg.cpp - Spline fitted, nray= 4383 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:O.cpp pseudopotential is not correctly formatted---bad brillioun zone:O.cpp Generated formatted_filename: ./perm/O.cpp - Spline fitted, nray= 4383 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:H.cpp pseudopotential is not correctly formatted---bad brillioun zone:H.cpp Generated formatted_filename: ./perm/H.cpp - Spline fitted, nray= 4383 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/brucite.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.982408E-06 ( 0.800000E+01) - error(after)= 0.444089E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.177443E-05 ( 0.800000E+01) - error(after)= 0.888178E-15 ( 0.800000E+01) number of processors used: 1 processor grid : 1 x 1 x 1 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.715 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 4.925 -2.844 0.000 > a2=< 0.000 5.687 0.000 > a3=< 0.000 0.000 8.513 > reciprocal: b1=< 1.276 0.000 -0.000 > b2=< 0.638 1.105 -0.000 > b3=< -0.000 0.000 0.738 > lattice: a= 5.687 b= 5.687 c= 8.513 alpha= 90.000 beta= 90.000 gamma= 120.000 volume : 238.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.62553573 brillouin zone: number of zone points: 2 weight= 0.500 ks=< 0.250 0.250 -0.000 >, k=< 0.478 0.276 -0.000> weight= 0.500 ks=< 0.250 -0.250 0.000 >, k=< 0.159 -0.276 0.000> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11009 waves 11009 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4035 waves 4035 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4028 waves 4028 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Tue Jan 31 19:20:24 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3440405471E+02 -0.30732E-05 0.92442E-04 20 -0.3440406080E+02 -0.58939E-07 0.18383E-06 30 -0.3440406083E+02 -0.38874E-07 0.15912E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Tue Jan 31 19:20:28 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3440406083E+02 ( -0.68808E+01/ion) total orbital energy: -0.1972687464E+01 ( -0.24659E+00/electron) hartree energy : 0.1050828495E+02 ( 0.13135E+01/electron) exc-corr energy : -0.8629857645E+01 ( -0.10787E+01/electron) ion-ion energy : -0.2422773940E+02 ( -0.48455E+01/ion) K.S. kinetic energy : 0.2423283053E+02 ( 0.30291E+01/electron) K.S. V_l energy : -0.3438115452E+02 ( -0.42976E+01/electron) K.S. V_nl energy : -0.1906424749E+01 ( -0.23830E+00/electron) K.S. V_Hart energy : 0.2101656991E+02 ( 0.26271E+01/electron) K.S. V_xc energy : -0.1093450863E+02 ( -0.13668E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1081405573E+01 Brillouin zone point: 1 weight= 0.500000 k =< 0.250 0.250 -0.000> . =< 0.478 0.276 -0.000> orbital energies: 0.8616366E-01 ( 2.345eV) occ=1.000 0.5277695E-01 ( 1.436eV) occ=1.000 0.2604155E-01 ( 0.709eV) occ=1.000 0.4566609E-02 ( 0.124eV) occ=1.000 -0.5001173E-01 ( -1.361eV) occ=1.000 -0.9753304E-01 ( -2.654eV) occ=1.000 -0.5162887E+00 ( -14.049eV) occ=1.000 -0.5370449E+00 ( -14.614eV) occ=1.000 Brillouin zone point: 2 weight= 0.500000 k =< 0.250 -0.250 0.000> . =< 0.159 -0.276 0.000> orbital energies: 0.1135756E+00 ( 3.091eV) occ=1.000 0.7815830E-01 ( 2.127eV) occ=1.000 0.6129861E-01 ( 1.668eV) occ=1.000 0.3451616E-01 ( 0.939eV) occ=1.000 -0.2359684E-01 ( -0.642eV) occ=1.000 -0.1339780E+00 ( -3.646eV) occ=1.000 -0.5119578E+00 ( -13.931eV) occ=1.000 -0.5593738E+00 ( -15.221eV) occ=1.000 Total BAND energy : -0.3440406083E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00000 0.00000 -0.00000) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00000 0.00000 0.00000 ) 2 O ( 0.00086 -0.00148 -0.00252 ) 3 O ( -0.00086 0.00148 0.00252 ) 4 H ( 0.00040 -0.00070 0.00205 ) 5 H ( -0.00040 0.00070 -0.00205 ) C.O.M. ( -0.00000 0.00000 0.00000 ) =============================================== |F| = 0.531418E-02 |F|/nion = 0.106284E-02 max|Fatom|= 0.304305E-02 ( 0.156eV/Angstrom) pseudopotential is not correctly formatted:Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:Mg.cpp2 Generated formatted_stress_filename: ./perm/Mg.cpp2 - Spline fitted, nray= 4383 - - filtered - pseudopotential is not correctly formatted:O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:O.cpp2 Generated formatted_stress_filename: ./perm/O.cpp2 - Spline fitted, nray= 4383 - - filtered - pseudopotential is not correctly formatted:H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:H.cpp2 Generated formatted_stress_filename: ./perm/H.cpp2 - Spline fitted, nray= 4383 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00626 -0.01009 -0.00020 ) ( -0.00803 -0.00141 0.00035 ) ( -0.00035 0.00035 0.00112 ) =================================================== |S| = 0.14466E-01 pressure = -.218E-02 au = -.642E+00 Mbar = -.642E+02 GPa = -.634E+06 atm dE/da = -0.00141 dE/db = -0.00141 dE/dc = 0.00112 dE/dalpha = -0.00198 dE/dbeta = 0.00198 dE/dgamma = 0.05738 Writing Crystallographic Information File:./perm/brucite.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/brucite.movecs == Timing == cputime in seconds prologue : 0.113744E+02 main loop : 0.165202E+02 epilogue : 0.679540E-01 total : 0.279625E+02 cputime/step: 0.337147E+00 ( 49 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.537506E+00 0.109695E-01 dot products : 0.877634E+00 0.179109E-01 geodesic : 0.632048E+00 0.128989E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.912388E+00 0.186202E-01 local pseudopotentials : 0.685200E-02 0.139837E-03 non-local pseudopotentials : 0.358816E+00 0.732278E-02 hartree potentials : 0.109060E-01 0.222571E-03 ion-ion interaction : 0.186754E+00 0.381131E-02 structure factors : 0.257200E-01 0.524898E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.296998E+00 0.606118E-02 queue fft : 0.219314E+01 0.447579E-01 queue fft (serial) : 0.121594E+01 0.248151E-01 queue fft (message passing): 0.889764E+00 0.181584E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Jan 31 19:20:40 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 18 -34.40406083 -1.6D-04 0.02141 0.00946 0.01220 0.05291 850.8 Restricting overall step due to uphill motion. alpha= 0.90 ********************************************************** * * * 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 Tue Jan 31 19:20:40 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone:Mg.cpp Generated formatted_filename: ./perm/Mg.cpp - Spline fitted, nray= 4377 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:O.cpp pseudopotential is not correctly formatted---bad brillioun zone:O.cpp Generated formatted_filename: ./perm/O.cpp - Spline fitted, nray= 4377 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:H.cpp pseudopotential is not correctly formatted---bad brillioun zone:H.cpp Generated formatted_filename: ./perm/H.cpp - Spline fitted, nray= 4377 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/brucite.movecs number of processors used: 1 processor grid : 1 x 1 x 1 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.715 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 4.928 -2.845 0.000 > a2=< 0.000 5.690 0.000 > a3=< 0.000 0.000 8.501 > reciprocal: b1=< 1.275 0.000 -0.000 > b2=< 0.638 1.104 -0.000 > b3=< -0.000 0.000 0.739 > lattice: a= 5.690 b= 5.690 c= 8.501 alpha= 90.000 beta= 90.000 gamma= 120.000 volume : 238.4 ewald summation: cut radius= 3.00 and 8 madelung= 1.62685990 brillouin zone: number of zone points: 2 weight= 0.500 ks=< 0.250 0.250 -0.000 >, k=< 0.478 0.276 -0.000> weight= 0.500 ks=< 0.250 -0.250 0.000 >, k=< 0.159 -0.276 0.000> computational grids: density cutoff=100.000 fft= 24x 24x 40( 11009 waves 11009 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4035 waves 4035 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4028 waves 4028 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Tue Jan 31 19:20:52 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3440409455E+02 -0.28470E-06 0.70234E-05 20 -0.3440409498E+02 -0.88195E-07 0.98119E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Tue Jan 31 19:20:55 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3440409498E+02 ( -0.68808E+01/ion) total orbital energy: -0.1969293270E+01 ( -0.24616E+00/electron) hartree energy : 0.1050498335E+02 ( 0.13131E+01/electron) exc-corr energy : -0.8629370471E+01 ( -0.10787E+01/electron) ion-ion energy : -0.2423436737E+02 ( -0.48469E+01/ion) K.S. kinetic energy : 0.2423046100E+02 ( 0.30288E+01/electron) K.S. V_l energy : -0.3437050172E+02 ( -0.42963E+01/electron) K.S. V_nl energy : -0.1905299764E+01 ( -0.23816E+00/electron) K.S. V_Hart energy : 0.2100996670E+02 ( 0.26262E+01/electron) K.S. V_xc energy : -0.1093391948E+02 ( -0.13667E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1081273455E+01 Brillouin zone point: 1 weight= 0.500000 k =< 0.250 0.250 -0.000> . =< 0.478 0.276 -0.000> orbital energies: 0.8642846E-01 ( 2.352eV) occ=1.000 0.5287295E-01 ( 1.439eV) occ=1.000 0.2618161E-01 ( 0.712eV) occ=1.000 0.4605575E-02 ( 0.125eV) occ=1.000 -0.4966017E-01 ( -1.351eV) occ=1.000 -0.9720938E-01 ( -2.645eV) occ=1.000 -0.5159743E+00 ( -14.040eV) occ=1.000 -0.5368323E+00 ( -14.608eV) occ=1.000 Brillouin zone point: 2 weight= 0.500000 k =< 0.250 -0.250 0.000> . =< 0.159 -0.276 0.000> orbital energies: 0.1137132E+00 ( 3.094eV) occ=1.000 0.7806906E-01 ( 2.124eV) occ=1.000 0.6148588E-01 ( 1.673eV) occ=1.000 0.3455630E-01 ( 0.940eV) occ=1.000 -0.2317398E-01 ( -0.631eV) occ=1.000 -0.1336260E+00 ( -3.636eV) occ=1.000 -0.5115440E+00 ( -13.920eV) occ=1.000 -0.5591862E+00 ( -15.216eV) occ=1.000 Total BAND energy : -0.3440409498E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 Writing Crystallographic Information File:./perm/brucite.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/brucite.movecs == Timing == cputime in seconds prologue : 0.113711E+02 main loop : 0.293775E+01 epilogue : 0.394120E-01 total : 0.143482E+02 cputime/step: 0.979249E-01 ( 30 evalulations, 13 linesearches) Time spent doing total step FFTs : 0.312506E+00 0.104169E-01 dot products : 0.518568E+00 0.172856E-01 geodesic : 0.382790E+00 0.127597E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.555276E+00 0.185092E-01 local pseudopotentials : 0.828000E-03 0.276000E-04 non-local pseudopotentials : 0.190722E+00 0.635740E-02 hartree potentials : 0.669800E-02 0.223267E-03 ion-ion interaction : 0.208760E-01 0.695867E-03 structure factors : 0.135820E-01 0.452733E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.172670E+00 0.575567E-02 queue fft : 0.133544E+01 0.445148E-01 queue fft (serial) : 0.741110E+00 0.247037E-01 queue fft (message passing): 0.541462E+00 0.180487E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Jan 31 19:20:55 2012 <<< Line search: step= 0.90 grad=-4.1D-05 hess= 3.5D-06 energy= -34.404095 mode=restrict new step= 3.60 predicted energy= -34.404163 -------- Step 19 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00000000 0.00000000 0.00000000 2 O 8.0000 0.87062404 1.50796507 1.05919214 3 O 8.0000 1.74124808 0.00000000 3.42008581 4 H 1.0000 0.87062404 1.50796507 2.01100812 5 H 1.0000 1.74124808 0.00000000 2.46826983 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.612 -1.508 0.000 > a2=< 0.000 3.016 0.000 > a3=< 0.000 0.000 4.479 > a= 3.016 b= 3.016 c= 4.479 alpha= 90.000 beta= 90.000 gamma= 120.000 omega= 35.3 reciprocal lattice vectors in a.u. b1=< 1.273 0.000 -0.000 > b2=< 0.637 1.102 -0.000 > b3=< -0.000 0.000 0.742 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 Symmetry information -------------------- Group name P-3m1 Group number 164 Group order 12 No. of unique centers 3 Setting number 1 Symmetry unique atoms 1 2 4 ********************************************************** * * * 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 Tue Jan 31 19:20:55 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone:Mg.cpp Generated formatted_filename: ./perm/Mg.cpp - Spline fitted, nray= 4357 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:O.cpp pseudopotential is not correctly formatted---bad brillioun zone:O.cpp Generated formatted_filename: ./perm/O.cpp - Spline fitted, nray= 4357 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:H.cpp pseudopotential is not correctly formatted---bad brillioun zone:H.cpp Generated formatted_filename: ./perm/H.cpp - Spline fitted, nray= 4357 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/brucite.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.180347E-05 ( 0.800000E+01) - error(after)= 0.355271E-14 ( 0.800000E+01) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.153069E-05 ( 0.800000E+01) - error(after)= 0.621725E-14 ( 0.800000E+01) number of processors used: 1 processor grid : 1 x 1 x 1 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.715 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 4.936 -2.850 0.000 > a2=< 0.000 5.699 0.000 > a3=< 0.000 0.000 8.465 > reciprocal: b1=< 1.273 0.000 -0.000 > b2=< 0.637 1.102 -0.000 > b3=< -0.000 0.000 0.742 > lattice: a= 5.699 b= 5.699 c= 8.465 alpha= 90.000 beta= 90.000 gamma= 120.000 volume : 238.1 ewald summation: cut radius= 3.00 and 8 madelung= 1.63079665 brillouin zone: number of zone points: 2 weight= 0.500 ks=< 0.250 0.250 -0.000 >, k=< 0.477 0.276 -0.000> weight= 0.500 ks=< 0.250 -0.250 0.000 >, k=< 0.159 -0.276 0.000> computational grids: density cutoff=100.000 fft= 24x 24x 40( 10973 waves 10973 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4021 waves 4021 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4024 waves 4024 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Tue Jan 31 19:21:06 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3440406213E+02 -0.29499E-05 0.64136E-04 20 -0.3440406784E+02 -0.50480E-07 0.20987E-06 30 -0.3440406787E+02 -0.33505E-07 0.15916E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Tue Jan 31 19:21:11 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3440406787E+02 ( -0.68808E+01/ion) total orbital energy: -0.1959175525E+01 ( -0.24490E+00/electron) hartree energy : 0.1049502104E+02 ( 0.13119E+01/electron) exc-corr energy : -0.8627873174E+01 ( -0.10785E+01/electron) ion-ion energy : -0.2425410980E+02 ( -0.48508E+01/ion) K.S. kinetic energy : 0.2422260344E+02 ( 0.30278E+01/electron) K.S. V_l energy : -0.3433820444E+02 ( -0.42923E+01/electron) K.S. V_nl energy : -0.1901504945E+01 ( -0.23769E+00/electron) K.S. V_Hart energy : 0.2099004208E+02 ( 0.26238E+01/electron) K.S. V_xc energy : -0.1093211167E+02 ( -0.13665E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1080882120E+01 Brillouin zone point: 1 weight= 0.500000 k =< 0.250 0.250 -0.000> . =< 0.477 0.276 -0.000> orbital energies: 0.8723536E-01 ( 2.374eV) occ=1.000 0.5317194E-01 ( 1.447eV) occ=1.000 0.2660862E-01 ( 0.724eV) occ=1.000 0.4722042E-02 ( 0.128eV) occ=1.000 -0.4858751E-01 ( -1.322eV) occ=1.000 -0.9622236E-01 ( -2.618eV) occ=1.000 -0.5150573E+00 ( -14.016eV) occ=1.000 -0.5362209E+00 ( -14.591eV) occ=1.000 Brillouin zone point: 2 weight= 0.500000 k =< 0.250 -0.250 0.000> . =< 0.159 -0.276 0.000> orbital energies: 0.1141123E+00 ( 3.105eV) occ=1.000 0.7776225E-01 ( 2.116eV) occ=1.000 0.6205373E-01 ( 1.689eV) occ=1.000 0.3468129E-01 ( 0.944eV) occ=1.000 -0.2190851E-01 ( -0.596eV) occ=1.000 -0.1325481E+00 ( -3.607eV) occ=1.000 -0.5103276E+00 ( -13.887eV) occ=1.000 -0.5586507E+00 ( -15.202eV) occ=1.000 Total BAND energy : -0.3440406787E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00000 -0.00000 -0.00000) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00000 -0.00000 0.00000 ) 2 O ( 0.00086 -0.00149 -0.00026 ) 3 O ( -0.00086 0.00149 0.00026 ) 4 H ( 0.00041 -0.00072 0.00026 ) 5 H ( -0.00041 0.00072 -0.00026 ) C.O.M. ( 0.00000 -0.00000 0.00000 ) =============================================== |F| = 0.274939E-02 |F|/nion = 0.549878E-03 max|Fatom|= 0.173937E-02 ( 0.089eV/Angstrom) pseudopotential is not correctly formatted:Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:Mg.cpp2 Generated formatted_stress_filename: ./perm/Mg.cpp2 - Spline fitted, nray= 4357 - - filtered - pseudopotential is not correctly formatted:O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:O.cpp2 Generated formatted_stress_filename: ./perm/O.cpp2 - Spline fitted, nray= 4357 - - filtered - pseudopotential is not correctly formatted:H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:H.cpp2 Generated formatted_stress_filename: ./perm/H.cpp2 - Spline fitted, nray= 4357 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00548 -0.00966 -0.00020 ) ( -0.00799 -0.00075 0.00035 ) ( -0.00035 0.00035 0.00084 ) =================================================== |S| = 0.13737E-01 pressure = -.180E-02 au = -.528E+00 Mbar = -.528E+02 GPa = -.521E+06 atm dE/da = -0.00075 dE/db = -0.00075 dE/dc = 0.00084 dE/dalpha = -0.00198 dE/dbeta = 0.00198 dE/dgamma = 0.05503 Writing Crystallographic Information File:./perm/brucite.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/brucite.movecs == Timing == cputime in seconds prologue : 0.113687E+02 main loop : 0.164090E+02 epilogue : 0.718220E-01 total : 0.278495E+02 cputime/step: 0.334878E+00 ( 49 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.536802E+00 0.109551E-01 dot products : 0.865662E+00 0.176666E-01 geodesic : 0.622302E+00 0.127000E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.908422E+00 0.185392E-01 local pseudopotentials : 0.712600E-02 0.145429E-03 non-local pseudopotentials : 0.354350E+00 0.723163E-02 hartree potentials : 0.107940E-01 0.220286E-03 ion-ion interaction : 0.186360E+00 0.380327E-02 structure factors : 0.259820E-01 0.530245E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.295368E+00 0.602792E-02 queue fft : 0.218337E+01 0.445585E-01 queue fft (serial) : 0.121054E+01 0.247048E-01 queue fft (message passing): 0.885850E+00 0.180786E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Jan 31 19:21:22 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 19 -34.40406787 -7.0D-06 0.00849 0.00423 0.01116 0.04806 893.0 ********************************************************** * * * 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 Tue Jan 31 19:21:22 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone:Mg.cpp Generated formatted_filename: ./perm/Mg.cpp - Spline fitted, nray= 4352 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:O.cpp pseudopotential is not correctly formatted---bad brillioun zone:O.cpp Generated formatted_filename: ./perm/O.cpp - Spline fitted, nray= 4352 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:H.cpp pseudopotential is not correctly formatted---bad brillioun zone:H.cpp Generated formatted_filename: ./perm/H.cpp - Spline fitted, nray= 4352 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/brucite.movecs number of processors used: 1 processor grid : 1 x 1 x 1 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.715 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 4.936 -2.850 0.000 > a2=< 0.000 5.700 0.000 > a3=< 0.000 0.000 8.452 > reciprocal: b1=< 1.273 0.000 -0.000 > b2=< 0.636 1.102 -0.000 > b3=< -0.000 0.000 0.743 > lattice: a= 5.700 b= 5.700 c= 8.452 alpha= 90.000 beta= 90.000 gamma= 120.000 volume : 237.8 ewald summation: cut radius= 3.00 and 8 madelung= 1.63189166 brillouin zone: number of zone points: 2 weight= 0.500 ks=< 0.250 0.250 -0.000 >, k=< 0.477 0.276 -0.000> weight= 0.500 ks=< 0.250 -0.250 0.000 >, k=< 0.159 -0.276 0.000> computational grids: density cutoff=100.000 fft= 24x 24x 40( 10973 waves 10973 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4021 waves 4021 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4024 waves 4024 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Tue Jan 31 19:21:34 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3440407860E+02 -0.41452E-06 0.23448E-04 20 -0.3440407928E+02 -0.87470E-07 0.26766E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Tue Jan 31 19:21:37 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3440407928E+02 ( -0.68808E+01/ion) total orbital energy: -0.1952581406E+01 ( -0.24407E+00/electron) hartree energy : 0.1048821436E+02 ( 0.13110E+01/electron) exc-corr energy : -0.8628446224E+01 ( -0.10786E+01/electron) ion-ion energy : -0.2426772991E+02 ( -0.48535E+01/ion) K.S. kinetic energy : 0.2422446141E+02 ( 0.30281E+01/electron) K.S. V_l energy : -0.3431899534E+02 ( -0.42899E+01/electron) K.S. V_nl energy : -0.1901583574E+01 ( -0.23770E+00/electron) K.S. V_Hart energy : 0.2097642873E+02 ( 0.26221E+01/electron) K.S. V_xc energy : -0.1093289263E+02 ( -0.13666E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1080603708E+01 Brillouin zone point: 1 weight= 0.500000 k =< 0.250 0.250 -0.000> . =< 0.477 0.276 -0.000> orbital energies: 0.8777526E-01 ( 2.389eV) occ=1.000 0.5353310E-01 ( 1.457eV) occ=1.000 0.2697498E-01 ( 0.734eV) occ=1.000 0.4986343E-02 ( 0.136eV) occ=1.000 -0.4809745E-01 ( -1.309eV) occ=1.000 -0.9575276E-01 ( -2.606eV) occ=1.000 -0.5145905E+00 ( -14.003eV) occ=1.000 -0.5358978E+00 ( -14.583eV) occ=1.000 Brillouin zone point: 2 weight= 0.500000 k =< 0.250 -0.250 0.000> . =< 0.159 -0.276 0.000> orbital energies: 0.1145803E+00 ( 3.118eV) occ=1.000 0.7800690E-01 ( 2.123eV) occ=1.000 0.6251253E-01 ( 1.701eV) occ=1.000 0.3499367E-01 ( 0.952eV) occ=1.000 -0.2137080E-01 ( -0.582eV) occ=1.000 -0.1320783E+00 ( -3.594eV) occ=1.000 -0.5097587E+00 ( -13.871eV) occ=1.000 -0.5583982E+00 ( -15.195eV) occ=1.000 Total BAND energy : -0.3440407928E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 Writing Crystallographic Information File:./perm/brucite.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/brucite.movecs == Timing == cputime in seconds prologue : 0.113575E+02 main loop : 0.312077E+01 epilogue : 0.897380E-01 total : 0.145680E+02 cputime/step: 0.975242E-01 ( 32 evalulations, 14 linesearches) Time spent doing total step FFTs : 0.333350E+00 0.104172E-01 dot products : 0.553414E+00 0.172942E-01 geodesic : 0.410024E+00 0.128133E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.588358E+00 0.183862E-01 local pseudopotentials : 0.824000E-03 0.257500E-04 non-local pseudopotentials : 0.201756E+00 0.630487E-02 hartree potentials : 0.709200E-02 0.221625E-03 ion-ion interaction : 0.208700E-01 0.652187E-03 structure factors : 0.143780E-01 0.449313E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.183532E+00 0.573537E-02 queue fft : 0.142515E+01 0.445358E-01 queue fft (serial) : 0.791330E+00 0.247291E-01 queue fft (message passing): 0.576974E+00 0.180304E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Jan 31 19:21:37 2012 <<< Line search: step= 1.00 grad=-1.3D-05 hess= 1.8D-06 energy= -34.404079 mode=downhill new step= 3.64 predicted energy= -34.404092 -------- Step 20 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00000000 0.00000000 0.00000000 2 O 8.0000 0.87100578 1.50862626 1.05651831 3 O 8.0000 1.74201156 0.00000000 3.39790423 4 H 1.0000 0.87100578 1.50862626 2.00815515 5 H 1.0000 1.74201156 0.00000000 2.44626739 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.613 -1.509 0.000 > a2=< 0.000 3.017 0.000 > a3=< 0.000 0.000 4.454 > a= 3.017 b= 3.017 c= 4.454 alpha= 90.000 beta= 90.000 gamma= 120.000 omega= 35.1 reciprocal lattice vectors in a.u. b1=< 1.272 0.000 -0.000 > b2=< 0.636 1.102 -0.000 > b3=< -0.000 0.000 0.746 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 Symmetry information -------------------- Group name P-3m1 Group number 164 Group order 12 No. of unique centers 3 Setting number 1 Symmetry unique atoms 1 2 4 ********************************************************** * * * 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 Tue Jan 31 19:21:37 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone:Mg.cpp Generated formatted_filename: ./perm/Mg.cpp - Spline fitted, nray= 4337 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:O.cpp pseudopotential is not correctly formatted---bad brillioun zone:O.cpp Generated formatted_filename: ./perm/O.cpp - Spline fitted, nray= 4337 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:H.cpp pseudopotential is not correctly formatted---bad brillioun zone:H.cpp Generated formatted_filename: ./perm/H.cpp - Spline fitted, nray= 4337 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/brucite.movecs number of processors used: 1 processor grid : 1 x 1 x 1 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.715 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 4.938 -2.851 0.000 > a2=< 0.000 5.702 0.000 > a3=< 0.000 0.000 8.418 > reciprocal: b1=< 1.272 0.000 -0.000 > b2=< 0.636 1.102 -0.000 > b3=< -0.000 0.000 0.746 > lattice: a= 5.702 b= 5.702 c= 8.418 alpha= 90.000 beta= 90.000 gamma= 120.000 volume : 237.0 ewald summation: cut radius= 3.00 and 8 madelung= 1.63476228 brillouin zone: number of zone points: 2 weight= 0.500 ks=< 0.250 0.250 -0.000 >, k=< 0.477 0.275 -0.000> weight= 0.500 ks=< 0.250 -0.250 0.000 >, k=< 0.159 -0.275 0.000> computational grids: density cutoff=100.000 fft= 24x 24x 40( 10973 waves 10973 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4021 waves 4021 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4024 waves 4024 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Tue Jan 31 19:21:48 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3440408477E+02 -0.30635E-05 0.16338E-03 20 -0.3440409077E+02 -0.58330E-07 0.26458E-06 30 -0.3440409081E+02 -0.38144E-07 0.12623E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Tue Jan 31 19:21:53 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3440409081E+02 ( -0.68808E+01/ion) total orbital energy: -0.1935340848E+01 ( -0.24192E+00/electron) hartree energy : 0.1047028525E+02 ( 0.13088E+01/electron) exc-corr energy : -0.8629919905E+01 ( -0.10787E+01/electron) ion-ion energy : -0.2430345508E+02 ( -0.48607E+01/ion) K.S. kinetic energy : 0.2422894776E+02 ( 0.30286E+01/electron) K.S. V_l energy : -0.3426819528E+02 ( -0.42835E+01/electron) K.S. V_nl energy : -0.1901753549E+01 ( -0.23772E+00/electron) K.S. V_Hart energy : 0.2094057049E+02 ( 0.26176E+01/electron) K.S. V_xc energy : -0.1093491027E+02 ( -0.13669E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1079877214E+01 Brillouin zone point: 1 weight= 0.500000 k =< 0.250 0.250 -0.000> . =< 0.477 0.275 -0.000> orbital energies: 0.8919918E-01 ( 2.427eV) occ=1.000 0.5448386E-01 ( 1.483eV) occ=1.000 0.2794296E-01 ( 0.760eV) occ=1.000 0.5675853E-02 ( 0.154eV) occ=1.000 -0.4682218E-01 ( -1.274eV) occ=1.000 -0.9452081E-01 ( -2.572eV) occ=1.000 -0.5133771E+00 ( -13.970eV) occ=1.000 -0.5350664E+00 ( -14.560eV) occ=1.000 Brillouin zone point: 2 weight= 0.500000 k =< 0.250 -0.250 0.000> . =< 0.159 -0.275 0.000> orbital energies: 0.1158101E+00 ( 3.151eV) occ=1.000 0.7864054E-01 ( 2.140eV) occ=1.000 0.6372170E-01 ( 1.734eV) occ=1.000 0.3581451E-01 ( 0.975eV) occ=1.000 -0.1997607E-01 ( -0.544eV) occ=1.000 -0.1308409E+00 ( -3.560eV) occ=1.000 -0.5082727E+00 ( -13.831eV) occ=1.000 -0.5577533E+00 ( -15.177eV) occ=1.000 Total BAND energy : -0.3440409081E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00000 0.00000 -0.00000) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00000 0.00000 0.00000 ) 2 O ( 0.00086 -0.00149 -0.00050 ) 3 O ( -0.00086 0.00149 0.00050 ) 4 H ( 0.00043 -0.00074 0.00053 ) 5 H ( -0.00043 0.00074 -0.00053 ) C.O.M. ( -0.00000 0.00000 -0.00000 ) =============================================== |F| = 0.291364E-02 |F|/nion = 0.582728E-03 max|Fatom|= 0.179589E-02 ( 0.092eV/Angstrom) pseudopotential is not correctly formatted:Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:Mg.cpp2 Generated formatted_stress_filename: ./perm/Mg.cpp2 - Spline fitted, nray= 4337 - - filtered - pseudopotential is not correctly formatted:O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:O.cpp2 Generated formatted_stress_filename: ./perm/O.cpp2 - Spline fitted, nray= 4337 - - filtered - pseudopotential is not correctly formatted:H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:H.cpp2 Generated formatted_stress_filename: ./perm/H.cpp2 - Spline fitted, nray= 4337 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00539 -0.00960 -0.00021 ) ( -0.00797 -0.00068 0.00036 ) ( -0.00036 0.00036 -0.00036 ) =================================================== |S| = 0.13632E-01 pressure = -.214E-02 au = -.630E+00 Mbar = -.630E+02 GPa = -.622E+06 atm dE/da = -0.00068 dE/db = -0.00068 dE/dc = -0.00036 dE/dalpha = -0.00203 dE/dbeta = 0.00203 dE/dgamma = 0.05474 Writing Crystallographic Information File:./perm/brucite.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/brucite.movecs == Timing == cputime in seconds prologue : 0.113550E+02 main loop : 0.164958E+02 epilogue : 0.991040E-01 total : 0.279499E+02 cputime/step: 0.343662E+00 ( 48 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.526066E+00 0.109597E-01 dot products : 0.861048E+00 0.179385E-01 geodesic : 0.620630E+00 0.129298E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.890336E+00 0.185487E-01 local pseudopotentials : 0.680000E-02 0.141667E-03 non-local pseudopotentials : 0.347622E+00 0.724213E-02 hartree potentials : 0.104880E-01 0.218500E-03 ion-ion interaction : 0.187878E+00 0.391412E-02 structure factors : 0.252200E-01 0.525417E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.288634E+00 0.601321E-02 queue fft : 0.213461E+01 0.444710E-01 queue fft (serial) : 0.118702E+01 0.247296E-01 queue fft (message passing): 0.862876E+00 0.179766E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Jan 31 19:22:05 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 20 -34.40409081 -2.3D-05 0.00852 0.00457 0.01030 0.04697 935.5 ********************************************************** * * * 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 Tue Jan 31 19:22:05 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone:Mg.cpp Generated formatted_filename: ./perm/Mg.cpp - Spline fitted, nray= 4339 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:O.cpp pseudopotential is not correctly formatted---bad brillioun zone:O.cpp Generated formatted_filename: ./perm/O.cpp - Spline fitted, nray= 4339 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:H.cpp pseudopotential is not correctly formatted---bad brillioun zone:H.cpp Generated formatted_filename: ./perm/H.cpp - Spline fitted, nray= 4339 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/brucite.movecs number of processors used: 1 processor grid : 1 x 1 x 1 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.715 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 4.948 -2.857 0.000 > a2=< 0.000 5.714 0.000 > a3=< 0.000 0.000 8.438 > reciprocal: b1=< 1.270 0.000 -0.000 > b2=< 0.635 1.100 -0.000 > b3=< -0.000 0.000 0.745 > lattice: a= 5.714 b= 5.714 c= 8.438 alpha= 90.000 beta= 90.000 gamma= 120.000 volume : 238.6 ewald summation: cut radius= 3.00 and 8 madelung= 1.63457638 brillouin zone: number of zone points: 2 weight= 0.500 ks=< 0.250 0.250 -0.000 >, k=< 0.476 0.275 -0.000> weight= 0.500 ks=< 0.250 -0.250 0.000 >, k=< 0.159 -0.275 0.000> computational grids: density cutoff=100.000 fft= 24x 24x 40( 10973 waves 10973 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4021 waves 4021 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4024 waves 4024 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Tue Jan 31 19:22:16 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3440408911E+02 -0.24506E-05 0.28830E-03 20 -0.3440409348E+02 -0.45133E-07 0.18691E-06 30 -0.3440409351E+02 -0.29377E-07 0.29948E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Tue Jan 31 19:22:21 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3440409351E+02 ( -0.68808E+01/ion) total orbital energy: -0.1964251546E+01 ( -0.24553E+00/electron) hartree energy : 0.1050747915E+02 ( 0.13134E+01/electron) exc-corr energy : -0.8626109093E+01 ( -0.10783E+01/electron) ion-ion energy : -0.2423621345E+02 ( -0.48472E+01/ion) K.S. kinetic energy : 0.2421581435E+02 ( 0.30270E+01/electron) K.S. V_l energy : -0.3436504279E+02 ( -0.42956E+01/electron) K.S. V_nl energy : -0.1900021686E+01 ( -0.23750E+00/electron) K.S. V_Hart energy : 0.2101495830E+02 ( 0.26269E+01/electron) K.S. V_xc energy : -0.1092995972E+02 ( -0.13662E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1081114412E+01 Brillouin zone point: 1 weight= 0.500000 k =< 0.250 0.250 -0.000> . =< 0.476 0.275 -0.000> orbital energies: 0.8710605E-01 ( 2.370eV) occ=1.000 0.5271112E-01 ( 1.434eV) occ=1.000 0.2636959E-01 ( 0.718eV) occ=1.000 0.4176025E-02 ( 0.114eV) occ=1.000 -0.4867825E-01 ( -1.325eV) occ=1.000 -0.9615993E-01 ( -2.617eV) occ=1.000 -0.5154114E+00 ( -14.025eV) occ=1.000 -0.5366911E+00 ( -14.604eV) occ=1.000 Brillouin zone point: 2 weight= 0.500000 k =< 0.250 -0.250 0.000> . =< 0.159 -0.275 0.000> orbital energies: 0.1135167E+00 ( 3.089eV) occ=1.000 0.7661948E-01 ( 2.085eV) occ=1.000 0.6178301E-01 ( 1.681eV) occ=1.000 0.3406221E-01 ( 0.927eV) occ=1.000 -0.2196886E-01 ( -0.598eV) occ=1.000 -0.1322417E+00 ( -3.599eV) occ=1.000 -0.5104322E+00 ( -13.890eV) occ=1.000 -0.5590123E+00 ( -15.212eV) occ=1.000 Total BAND energy : -0.3440409351E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 Writing Crystallographic Information File:./perm/brucite.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/brucite.movecs == Timing == cputime in seconds prologue : 0.113590E+02 main loop : 0.467576E+01 epilogue : 0.396260E-01 total : 0.160743E+02 cputime/step: 0.974116E-01 ( 48 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.498520E+00 0.103858E-01 dot products : 0.828820E+00 0.172671E-01 geodesic : 0.617004E+00 0.128542E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.881448E+00 0.183635E-01 local pseudopotentials : 0.822000E-03 0.171250E-04 non-local pseudopotentials : 0.302512E+00 0.630233E-02 hartree potentials : 0.103880E-01 0.216417E-03 ion-ion interaction : 0.313900E-01 0.653958E-03 structure factors : 0.207540E-01 0.432375E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.269678E+00 0.561829E-02 queue fft : 0.213642E+01 0.445088E-01 queue fft (serial) : 0.118709E+01 0.247310E-01 queue fft (message passing): 0.864174E+00 0.180036E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Jan 31 19:22:21 2012 <<< Line search: step= 1.00 grad=-1.9D-05 hess= 1.7D-05 energy= -34.404094 mode=downhill new step= 0.58 predicted energy= -34.404096 -------- Step 21 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00000000 0.00000000 0.00000000 2 O 8.0000 0.87206239 1.51045637 1.05620754 3 O 8.0000 1.74412478 0.00000000 3.40435460 4 H 1.0000 0.87206239 1.51045637 2.00813905 5 H 1.0000 1.74412478 0.00000000 2.45242309 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.616 -1.510 0.000 > a2=< 0.000 3.021 0.000 > a3=< 0.000 0.000 4.461 > a= 3.021 b= 3.021 c= 4.461 alpha= 90.000 beta= 90.000 gamma= 120.000 omega= 35.3 reciprocal lattice vectors in a.u. b1=< 1.271 0.000 -0.000 > b2=< 0.635 1.101 -0.000 > b3=< -0.000 0.000 0.745 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 Symmetry information -------------------- Group name P-3m1 Group number 164 Group order 12 No. of unique centers 3 Setting number 1 Symmetry unique atoms 1 2 4 ********************************************************** * * * 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 Tue Jan 31 19:22:21 2012 <<< ================ input data ======================== Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:Mg.cpp pseudopotential is not correctly formatted---bad brillioun zone:Mg.cpp Generated formatted_filename: ./perm/Mg.cpp - Spline fitted, nray= 4338 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:O.cpp pseudopotential is not correctly formatted---bad brillioun zone:O.cpp Generated formatted_filename: ./perm/O.cpp - Spline fitted, nray= 4338 - - filtered - Brillioun Zone Vectors do not match! pseudopotential is not correctly formatted:H.cpp pseudopotential is not correctly formatted---bad brillioun zone:H.cpp Generated formatted_filename: ./perm/H.cpp - Spline fitted, nray= 4338 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. input psi filename:./perm/brucite.movecs number of processors used: 1 processor grid : 1 x 1 x 1 parallel mapping : 2d hilbert options: boundary conditions = periodic (version3) electron spin = restricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: Mg core charge: 2.0 lmax=2 comment : Troullier-Martins pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 semicore corrections included : 1.730 (radius) 0.715 (charge) cutoff = 2.592 2.592 2.592 2: O core charge: 6.0 lmax=2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.700 0.700 0.700 3: H core charge: 1.0 lmax=1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: Mg : 1 O : 2 H : 2 number of electrons: spin up= 8.00 spin down= 8.00 (fourier space) number of orbitals: spin up= 8 spin down= 8 (fourier space) supercell: lattice: a1=< 4.944 -2.854 0.000 > a2=< 0.000 5.709 0.000 > a3=< 0.000 0.000 8.429 > reciprocal: b1=< 1.271 0.000 -0.000 > b2=< 0.635 1.101 -0.000 > b3=< -0.000 0.000 0.745 > lattice: a= 5.709 b= 5.709 c= 8.429 alpha= 90.000 beta= 90.000 gamma= 120.000 volume : 237.9 ewald summation: cut radius= 3.00 and 8 madelung= 1.63465416 brillouin zone: number of zone points: 2 weight= 0.500 ks=< 0.250 0.250 -0.000 >, k=< 0.477 0.275 -0.000> weight= 0.500 ks=< 0.250 -0.250 0.000 >, k=< 0.159 -0.275 0.000> computational grids: density cutoff=100.000 fft= 24x 24x 40( 10973 waves 10973 per task) wavefnc 1 cutoff= 50.000 fft= 24x 24x 40( 4021 waves 4021 per task) wavefnc 2 cutoff= 50.000 fft= 24x 24x 40( 4024 waves 4024 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Tue Jan 31 19:22:32 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3440409580E+02 -0.43118E-06 0.50779E-04 20 -0.3440409640E+02 -0.72117E-07 0.22432E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Tue Jan 31 19:22:35 2012 <<< ============= summary of results ================= number of electrons: spin up= 8.00000 down= 8.00000 (real space) total energy : -0.3440409640E+02 ( -0.68808E+01/ion) total orbital energy: -0.1952026944E+01 ( -0.24400E+00/electron) hartree energy : 0.1049202126E+02 ( 0.13115E+01/electron) exc-corr energy : -0.8627746328E+01 ( -0.10785E+01/electron) ion-ion energy : -0.2426438326E+02 ( -0.48529E+01/ion) K.S. kinetic energy : 0.2422151446E+02 ( 0.30277E+01/electron) K.S. V_l energy : -0.3432472027E+02 ( -0.42906E+01/electron) K.S. V_nl energy : -0.1900782268E+01 ( -0.23760E+00/electron) K.S. V_Hart energy : 0.2098404253E+02 ( 0.26230E+01/electron) K.S. V_xc energy : -0.1093208140E+02 ( -0.13665E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.1080590623E+01 Brillouin zone point: 1 weight= 0.500000 k =< 0.250 0.250 -0.000> . =< 0.477 0.275 -0.000> orbital energies: 0.8799045E-01 ( 2.394eV) occ=1.000 0.5346126E-01 ( 1.455eV) occ=1.000 0.2703451E-01 ( 0.736eV) occ=1.000 0.4810710E-02 ( 0.131eV) occ=1.000 -0.4789349E-01 ( -1.303eV) occ=1.000 -0.9546752E-01 ( -2.598eV) occ=1.000 -0.5145516E+00 ( -14.002eV) occ=1.000 -0.5360025E+00 ( -14.585eV) occ=1.000 Brillouin zone point: 2 weight= 0.500000 k =< 0.250 -0.250 0.000> . =< 0.159 -0.275 0.000> orbital energies: 0.1144850E+00 ( 3.115eV) occ=1.000 0.7747383E-01 ( 2.108eV) occ=1.000 0.6260229E-01 ( 1.704eV) occ=1.000 0.3480306E-01 ( 0.947eV) occ=1.000 -0.2112636E-01 ( -0.575eV) occ=1.000 -0.1316496E+00 ( -3.582eV) occ=1.000 -0.5095202E+00 ( -13.865eV) occ=1.000 -0.5584767E+00 ( -15.197eV) occ=1.000 Total BAND energy : -0.3440409640E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 ======================== = Gradient calculation = ======================== Translation force removed: ( -0.00000 0.00000 -0.00000) ============= Ion Gradients ================= Ion Forces: 1 Mg ( 0.00000 -0.00000 0.00000 ) 2 O ( 0.00086 -0.00148 -0.00008 ) 3 O ( -0.00086 0.00148 0.00008 ) 4 H ( 0.00042 -0.00073 0.00023 ) 5 H ( -0.00042 0.00073 -0.00023 ) C.O.M. ( 0.00000 -0.00000 -0.00000 ) =============================================== |F| = 0.272001E-02 |F|/nion = 0.544002E-03 max|Fatom|= 0.171394E-02 ( 0.088eV/Angstrom) pseudopotential is not correctly formatted:Mg.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:Mg.cpp2 Generated formatted_stress_filename: ./perm/Mg.cpp2 - Spline fitted, nray= 4338 - - filtered - pseudopotential is not correctly formatted:O.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:O.cpp2 Generated formatted_stress_filename: ./perm/O.cpp2 - Spline fitted, nray= 4338 - - filtered - pseudopotential is not correctly formatted:H.cpp2 pseudopotential is not correctly formatted-bad brillioun zone:H.cpp2 Generated formatted_stress_filename: ./perm/H.cpp2 - Spline fitted, nray= 4338 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( -0.00478 -0.00925 -0.00020 ) ( -0.00791 -0.00019 0.00035 ) ( -0.00035 0.00035 0.00004 ) =================================================== |S| = 0.13094E-01 pressure = -.164E-02 au = -.484E+00 Mbar = -.484E+02 GPa = -.477E+06 atm dE/da = -0.00019 dE/db = -0.00019 dE/dc = 0.00004 dE/dalpha = -0.00198 dE/dbeta = 0.00198 dE/dgamma = 0.05278 Writing Crystallographic Information File:./perm/brucite.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/brucite.movecs == Timing == cputime in seconds prologue : 0.113562E+02 main loop : 0.147607E+02 epilogue : 0.103960E+00 total : 0.262209E+02 cputime/step: 0.461273E+00 ( 32 evalulations, 14 linesearches) Time spent doing total step FFTs : 0.361172E+00 0.112866E-01 dot products : 0.579494E+00 0.181092E-01 geodesic : 0.408558E+00 0.127674E-01 ffm_dgemm : 0.000000E+00 0.000000E+00 fmf_dgemm : 0.000000E+00 0.000000E+00 m_diagonalize : 0.000000E+00 0.000000E+00 - m_tredq : 0.000000E+00 0.000000E+00 - m_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.599404E+00 0.187314E-01 local pseudopotentials : 0.679000E-02 0.212188E-03 non-local pseudopotentials : 0.246640E+00 0.770750E-02 hartree potentials : 0.709200E-02 0.221625E-03 ion-ion interaction : 0.176118E+00 0.550369E-02 structure factors : 0.187600E-01 0.586250E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.202452E+00 0.632662E-02 queue fft : 0.142715E+01 0.445985E-01 queue fft (serial) : 0.791770E+00 0.247428E-01 queue fft (message passing): 0.578246E+00 0.180702E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Jan 31 19:22:47 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 21 -34.40409640 -5.6D-06 0.00846 0.00417 0.00332 0.01160 977.8 --------------------------------------------------------------- Failed to converge in maximum number of steps or available time --------------------------------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 21 -34.40409640 -5.6D-06 0.00846 0.00417 0.00332 0.01160 977.8 Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Mg 12.0000 0.00000000 0.00000000 0.00000000 2 O 8.0000 0.87206239 1.51045637 1.05620754 3 O 8.0000 1.74412478 0.00000000 3.40435460 4 H 1.0000 0.87206239 1.51045637 2.00813905 5 H 1.0000 1.74412478 0.00000000 2.45242309 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 2.616 -1.510 0.000 > a2=< 0.000 3.021 0.000 > a3=< 0.000 0.000 4.461 > a= 3.021 b= 3.021 c= 4.461 alpha= 90.000 beta= 90.000 gamma= 120.000 omega= 35.3 reciprocal lattice vectors in a.u. b1=< 1.271 0.000 -0.000 > b2=< 0.635 1.101 -0.000 > b3=< -0.000 0.000 0.745 > Atomic Mass ----------- Mg 23.985040 O 15.994910 H 1.007825 Symmetry information -------------------- Group name P-3m1 Group number 164 Group order 12 No. of unique centers 3 Setting number 1 Symmetry unique atoms 1 2 4 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 O | 1 Mg | 3.85316 | 2.03901 4 H | 2 O | 1.79889 | 0.95193 5 H | 3 O | 1.79889 | 0.95193 ------------------------------------------------------------------------------ number of included internuclear distances: 3 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 1 Mg | 2 O | 4 H | 121.20 ------------------------------------------------------------------------------ number of included internuclear angles: 1 ============================================================================== !! warning: band optimize failed Task times cpu: 969.1s wall: 977.3s Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 0 0 0 0 0 0 0 0 number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 bytes total: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 0 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 0 0 maximum number of blocks 314 15 current total bytes 0 0 maximum total bytes 39544332 5551300 maximum total K-bytes 39545 5552 maximum total M-bytes 40 6 NWChem Input Module ------------------- CITATION -------- Please cite the following reference when publishing results obtained with NWChem: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 AUTHORS & CONTRIBUTORS ---------------------- E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, J. Autschbach, F. Aquino, J. Mullin, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. Total times cpu: 969.2s wall: 977.8s