Version 4.6.3 of ABINIT (sequential version, prepared for a P6/Linux computer) Copyright (C) 1998-2005 ABINIT group . ABINIT comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~ABINIT/Infos/copyright or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~ABINIT/Infos/contributors. Please read ~ABINIT/Infos/acknowledgments.html for suggested acknowledgments of the ABINIT effort. For more information, see http://www.abinit.org . Starting date : Fri 8 Jun 2007. - input file -> gs.100 - output file -> gs_100.out - root for input files -> pboi - root for output files -> pboo Symmetries : space group P4/n m m (#129); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need of the present run intxc = 0 ionmov = 0 iscf = 5 ixc = 11 lmnmax = 3 lnmax = 3 mband = 22 mffmem = 1 P mgfft = 45 mkmem = 6 mpssoang= 3 mpw = 3203 mqgrid = 1201 natom = 4 nfft = 58320 nkpt = 6 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 2 occopt = 3 ================================================================================ P This job should need less than 22.998 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 6.453 Mbytes ; DEN or POT disk file : 0.447 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 7.5116613468E+00 7.5116613468E+00 9.4920943258E+00 Bohr amu 2.07200000E+02 1.59994000E+01 ecut 2.50000000E+01 Hartree ixc 11 kpt 1.25000000E-01 1.25000000E-01 1.25000000E-01 3.75000000E-01 1.25000000E-01 1.25000000E-01 3.75000000E-01 3.75000000E-01 1.25000000E-01 1.25000000E-01 1.25000000E-01 3.75000000E-01 3.75000000E-01 1.25000000E-01 3.75000000E-01 3.75000000E-01 3.75000000E-01 3.75000000E-01 kptrlen 3.00466454E+01 kptopt 1 kptrlatt 4 0 0 0 4 0 0 0 4 P mkmem 6 natom 4 nband 22 ngfft 36 36 45 nkpt 6 nstep 20 nsym 16 ntypat 2 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 occopt 3 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 129 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 tnons 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000 toldfe 1.00000000E-10 Hartree tolmxf 5.00000000E-06 tsmear 1.46997298E-03 Hartree typat 1 1 2 2 wtk 0.12500 0.25000 0.12500 0.12500 0.25000 0.12500 xangst 0.0000000000E+00 1.9875000000E+00 1.1979855000E+00 1.9875000000E+00 0.0000000000E+00 -1.1979855000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.9875000000E+00 1.9875000000E+00 0.0000000000E+00 xcart 0.0000000000E+00 3.7558306734E+00 2.2638644967E+00 3.7558306734E+00 0.0000000000E+00 -2.2638644967E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.7558306734E+00 3.7558306734E+00 0.0000000000E+00 xred 0.0000000000E+00 5.0000000000E-01 2.3850000000E-01 5.0000000000E-01 0.0000000000E+00 -2.3850000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 znucl 82.00000 8.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 7.5116613 0.0000000 0.0000000 G(1)= 0.1331263 0.0000000 0.0000000 R(2)= 0.0000000 7.5116613 0.0000000 G(2)= 0.0000000 0.1331263 0.0000000 R(3)= 0.0000000 0.0000000 9.4920943 G(3)= 0.0000000 0.0000000 0.1053508 Unit cell volume ucvol= 5.3559196E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 45 ecut(hartree)= 25.000 => boxcut(ratio)= 2.05947 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is pb4.fhi - pspatm: opening atomic psp file pb4.fhi OPIUM generated Pb potential 82.00000 14.00000 70604 znucl, zion, pspdat 6 11 2 0 1158 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg 1.013085 amesh (Hamman grid) pspatm: epsatm= 88.10723666 --- l ekb(1:nproj) --> 1 7.129582 2 -7.606740 pspatm: atomic psp has been read and splines computed - pspini: atom type 2 psp file is o.fhi - pspatm: opening atomic psp file o.fhi OPIUM generated O potential 8.00000 6.00000 70509 znucl, zion, pspdat 6 2 2 2 1098 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg 1.013085 amesh (Hamman grid) pspatm: epsatm= 7.94731172 --- l ekb(1:nproj) --> 0 -0.025000 1 -3.696234 pspatm: atomic psp has been read and splines computed 7.68436387E+03 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 22 bands with npw= 3203 for ikpt= 1 P newkpt: treating 22 bands with npw= 3200 for ikpt= 2 P newkpt: treating 22 bands with npw= 3186 for ikpt= 3 P newkpt: treating 22 bands with npw= 3203 for ikpt= 4 P newkpt: treating 22 bands with npw= 3201 for ikpt= 5 P newkpt: treating 22 bands with npw= 3189 for ikpt= 6 setup2: Arith. and geom. avg. npw (full set) are 3197.875 3197.869 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -149.64611291424 -1.496E+02 9.104E-02 4.995E+03 1.521E-01 1.521E-01 ETOT 2 -150.33654166705 -6.904E-01 2.064E-02 3.161E+03 6.793E-01 5.271E-01 ETOT 3 -150.86363205988 -5.271E-01 1.007E-02 1.499E+03 2.852E-01 2.419E-01 ETOT 4 -150.45953624542 4.041E-01 1.085E-02 2.382E+03 6.010E-01 3.591E-01 ETOT 5 -151.27710853574 -8.176E-01 8.122E-03 1.092E+02 4.138E-01 5.467E-02 ETOT 6 -151.29670670778 -1.960E-02 9.002E-04 2.084E+01 1.049E-01 5.022E-02 ETOT 7 -151.30473323124 -8.027E-03 9.297E-05 2.074E+01 4.460E-02 5.624E-03 ETOT 8 -151.30610331477 -1.370E-03 2.470E-05 1.128E+01 1.648E-02 1.086E-02 ETOT 9 -151.30710572293 -1.002E-03 8.896E-06 2.689E+00 1.083E-02 2.826E-05 ETOT 10 -151.30711405756 -8.335E-06 4.494E-06 1.988E+00 2.234E-03 2.205E-03 ETOT 11 -151.30720284419 -8.879E-05 5.693E-06 1.661E+00 1.020E-02 7.996E-03 ETOT 12 -151.30743109910 -2.283E-04 3.874E-06 1.481E-02 4.662E-03 3.335E-03 ETOT 13 -151.30743187953 -7.804E-07 5.484E-07 5.318E-03 1.153E-04 3.219E-03 ETOT 14 -151.30743204024 -1.607E-07 5.291E-08 2.020E-03 2.560E-05 3.194E-03 ETOT 15 -151.30743218463 -1.444E-07 1.375E-07 5.708E-04 6.768E-05 3.126E-03 ETOT 16 -151.30743221610 -3.147E-08 8.005E-09 9.160E-05 7.089E-05 3.197E-03 ETOT 17 -151.30743222817 -1.207E-08 4.601E-08 2.947E-05 4.132E-05 3.156E-03 ETOT 18 -151.30743223206 -3.890E-09 1.188E-09 9.689E-06 2.296E-05 3.133E-03 ETOT 19 -151.30743223247 -4.113E-10 6.392E-09 1.147E-05 8.653E-06 3.141E-03 ETOT 20 -151.30743223333 -8.523E-10 1.241E-10 2.758E-06 4.487E-06 3.146E-03 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.66174785E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -9.66174785E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -5.99579889E-05 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 20 was not enough SCF cycles to converge; maximum energy difference= 8.523E-10 exceeds toldfe= 1.000E-10 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 6.3574E-12; max= 1.2409E-10 0.1250 0.1250 0.1250 1 1.24093E-10 kpt; spin; max resid(k); each band: 5.31E-12 2.12E-11 2.57E-12 3.13E-12 1.76E-12 2.58E-12 5.03E-13 2.26E-13 9.14E-13 2.22E-13 4.58E-12 2.12E-11 6.36E-12 4.02E-12 3.91E-12 3.73E-12 3.33E-12 2.24E-12 1.81E-12 8.07E-12 2.67E-12 1.24E-10 0.3750 0.1250 0.1250 1 2.00447E-11 kpt; spin; max resid(k); each band: 1.42E-11 2.00E-11 2.65E-12 2.54E-12 2.12E-12 1.71E-12 5.82E-13 2.96E-13 1.21E-13 3.47E-13 1.38E-11 1.98E-11 7.29E-12 6.34E-12 3.70E-12 3.44E-12 2.78E-12 4.85E-12 3.62E-12 6.65E-12 4.19E-12 4.87E-12 0.3750 0.3750 0.1250 1 1.99978E-11 kpt; spin; max resid(k); each band: 1.80E-11 2.00E-11 1.77E-12 1.35E-12 1.86E-12 1.51E-12 3.76E-13 2.67E-13 2.64E-13 4.98E-13 1.76E-11 1.97E-11 7.41E-12 7.37E-12 2.86E-12 1.39E-12 6.21E-12 2.05E-12 7.12E-12 1.34E-12 2.20E-12 2.48E-12 0.1250 0.1250 0.3750 1 2.12666E-11 kpt; spin; max resid(k); each band: 5.70E-12 2.13E-11 3.11E-12 2.82E-12 2.69E-12 1.57E-12 1.02E-12 9.92E-13 2.77E-13 2.08E-13 4.80E-12 2.13E-11 5.40E-12 5.70E-12 4.66E-12 3.50E-12 2.88E-12 4.50E-12 1.76E-12 6.28E-12 2.68E-12 2.32E-12 0.3750 0.1250 0.3750 1 2.00816E-11 kpt; spin; max resid(k); each band: 1.45E-11 2.01E-11 2.53E-12 2.15E-12 2.11E-12 1.82E-12 5.82E-13 2.53E-13 3.15E-13 2.28E-13 1.43E-11 2.00E-11 6.18E-12 6.07E-12 4.07E-12 3.64E-12 2.84E-12 2.90E-12 5.47E-12 5.89E-12 2.83E-12 1.52E-11 0.3750 0.3750 0.3750 1 1.98502E-11 kpt; spin; max resid(k); each band: 1.79E-11 1.99E-11 2.08E-12 1.50E-12 1.57E-12 1.45E-12 1.70E-13 9.36E-13 3.24E-13 3.01E-13 1.77E-11 1.98E-11 6.70E-12 6.72E-12 3.63E-12 2.83E-12 7.28E-12 1.84E-12 6.47E-12 1.30E-12 2.19E-12 3.24E-12 reduced coordinates (array xred) for 4 atoms 0.000000000000 0.500000000000 0.238500000000 0.500000000000 0.000000000000 -0.238500000000 0.000000000000 0.000000000000 0.000000000000 0.500000000000 0.500000000000 0.000000000000 rms dE/dt= 1.2190E-02; max dE/dt= 2.9860E-02; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 -0.029860156367 2 0.000000000000 0.000000000000 0.029860156367 3 0.000000000000 0.000000000000 0.000000000000 4 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 1.98750000000000 1.19798550000000 2 1.98750000000000 0.00000000000000 -1.19798550000000 3 0.00000000000000 0.00000000000000 0.00000000000000 4 1.98750000000000 1.98750000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00314579220787 2 0.00000000000000 0.00000000000000 -0.00314579220787 3 0.00000000000000 0.00000000000000 0.00000000000000 4 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 1.2842643E-03 3.1457922E-03 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.16176312883193 2 0.00000000000000 0.00000000000000 -0.16176312883193 3 0.00000000000000 0.00000000000000 0.00000000000000 4 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 6.6039521E-02 1.6176313E-01 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.511661346850 7.511661346850 9.492094325843 bohr = 3.975000000000 3.975000000000 5.023000000000 angstroms Fermi (or HOMO) energy (hartree) = 0.00070 Average Vxc (hartree)= -0.35787 Eigenvalues (hartree) for nkpt= 6 k points: kpt# 1, nband= 22, wtk= 0.12500, kpt= 0.1250 0.1250 0.1250 (reduced coord) -0.69265 -0.68062 -0.62494 -0.62411 -0.62211 -0.62203 -0.61952 -0.61798 -0.61710 -0.61642 -0.61331 -0.56085 -0.31339 -0.26267 -0.19082 -0.17632 -0.11646 -0.11268 -0.08734 -0.03806 0.07618 0.11767 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 kpt# 2, nband= 22, wtk= 0.25000, kpt= 0.3750 0.1250 0.1250 (reduced coord) -0.68788 -0.68324 -0.62335 -0.62227 -0.62123 -0.62049 -0.61945 -0.61802 -0.61725 -0.61686 -0.59890 -0.57483 -0.31086 -0.28690 -0.18053 -0.14772 -0.14103 -0.12476 -0.09712 -0.06783 0.07737 0.09336 occupation numbers for kpt# 2 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 kpt# 3, nband= 22, wtk= 0.12500, kpt= 0.3750 0.3750 0.1250 (reduced coord) -0.68626 -0.68447 -0.62166 -0.62138 -0.62049 -0.61895 -0.61779 -0.61719 -0.61670 -0.61641 -0.58958 -0.57791 -0.32836 -0.31695 -0.17677 -0.15577 -0.11457 -0.09786 -0.08378 -0.07458 0.03937 0.04435 occupation numbers for kpt# 3 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 kpt# 4, nband= 22, wtk= 0.12500, kpt= 0.1250 0.1250 0.3750 (reduced coord) -0.69230 -0.68029 -0.62364 -0.62351 -0.62263 -0.62103 -0.61953 -0.61880 -0.61845 -0.61670 -0.61311 -0.56050 -0.34022 -0.22449 -0.19383 -0.17172 -0.11671 -0.09806 -0.08724 -0.06039 0.06392 0.07112 occupation numbers for kpt# 4 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 kpt# 5, nband= 22, wtk= 0.25000, kpt= 0.3750 0.1250 0.3750 (reduced coord) -0.68814 -0.68336 -0.62369 -0.62274 -0.62161 -0.62076 -0.61868 -0.61786 -0.61687 -0.61629 -0.59781 -0.57407 -0.32171 -0.27801 -0.19600 -0.15463 -0.14122 -0.10745 -0.08556 -0.07032 0.06296 0.09734 occupation numbers for kpt# 5 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 kpt# 6, nband= 22, wtk= 0.12500, kpt= 0.3750 0.3750 0.3750 (reduced coord) -0.68632 -0.68441 -0.62199 -0.62045 -0.62015 -0.61913 -0.61840 -0.61822 -0.61801 -0.61734 -0.58658 -0.57570 -0.32925 -0.31294 -0.19652 -0.16678 -0.10791 -0.09426 -0.09317 -0.07460 0.07361 0.07944 occupation numbers for kpt# 6 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 ,Min el dens= 2.0724E-03 el/bohr^3 at reduced coord. 0.5000 0.0000 0.2444 , next min= 2.0724E-03 el/bohr^3 at reduced coord. 0.0000 0.5000 0.7556 ,Max el dens= 8.3910E-01 el/bohr^3 at reduced coord. 0.9444 0.9722 0.9778 , next max= 8.3910E-01 el/bohr^3 at reduced coord. 0.0556 0.9722 0.9778 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 9.18683262166744E+01 Hartree energy = 4.10391153341321E+01 XC energy = -2.18008530407028E+01 Ewald energy = -1.13469768251573E+02 PspCore energy = 1.43474221159474E+01 Loc. psp. energy= -6.83097543104515E+01 NL psp energy= -9.49819202973539E+01 >>>>> Internal E= -1.51307432233327E+02 -kT*entropy = -6.89607535432867E-14 >>>>>>>>> Etotal= -1.51307432233327E+02 Other information on the energy : Total energy(eV)= -4.11728471620876E+03 ; Band energy (Ha)= -1.7686682781E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.66174785E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -9.66174785E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -5.99579889E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 2.4831E+00 GPa] - sigma(1 1)= -2.84258399E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -2.84258399E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.76402471E+00 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 7.5116613468E+00 7.5116613468E+00 9.4920943258E+00 Bohr amu 2.07200000E+02 1.59994000E+01 ecut 2.50000000E+01 Hartree etotal -1.5130743223E+02 fcart 0.0000000000E+00 0.0000000000E+00 3.1457922079E-03 0.0000000000E+00 0.0000000000E+00 -3.1457922079E-03 0.0000000000E+00 0.0000000000E+00 -5.1880768019E-21 0.0000000000E+00 0.0000000000E+00 -5.1880768019E-21 ixc 11 kpt 1.25000000E-01 1.25000000E-01 1.25000000E-01 3.75000000E-01 1.25000000E-01 1.25000000E-01 3.75000000E-01 3.75000000E-01 1.25000000E-01 1.25000000E-01 1.25000000E-01 3.75000000E-01 3.75000000E-01 1.25000000E-01 3.75000000E-01 3.75000000E-01 3.75000000E-01 3.75000000E-01 kptrlen 3.00466454E+01 kptopt 1 kptrlatt 4 0 0 0 4 0 0 0 4 P mkmem 6 natom 4 nband 22 ngfft 36 36 45 nkpt 6 nstep 20 nsym 16 ntypat 2 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 occopt 3 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 129 strten -9.6617478500E-05 -9.6617478500E-05 -5.9957988907E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 tnons 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000 toldfe 1.00000000E-10 Hartree tolmxf 5.00000000E-06 tsmear 1.46997298E-03 Hartree typat 1 1 2 2 wtk 0.12500 0.25000 0.12500 0.12500 0.25000 0.12500 xangst 0.0000000000E+00 1.9875000000E+00 1.1979855000E+00 1.9875000000E+00 0.0000000000E+00 -1.1979855000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.9875000000E+00 1.9875000000E+00 0.0000000000E+00 xcart 0.0000000000E+00 3.7558306734E+00 2.2638644967E+00 3.7558306734E+00 0.0000000000E+00 -2.2638644967E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.7558306734E+00 3.7558306734E+00 0.0000000000E+00 xred 0.0000000000E+00 5.0000000000E-01 2.3850000000E-01 5.0000000000E-01 0.0000000000E+00 -2.3850000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 znucl 82.00000 8.00000 ================================================================================ - Total cpu time (s,m,h): 339.8 5.66 0.094 - Total wall clock time (s,m,h): 340.7 5.68 0.095 - For major independent code sections, cpu and wall times (sec), - as well as % of the total time and number of calls - routine cpu % wall % number of calls - (-1=no count) - fourwf(pot) 200.945 59.1 201.478 59.1 14380 - nonlop(apply) 41.918 12.3 42.002 12.3 14380 - projbd 35.697 10.5 35.834 10.5 22952 - fourwf(den) 18.893 5.6 18.915 5.6 2406 - cgwf-O(npw) 14.172 4.2 14.110 4.1 -1 - nonlop(forces) 8.604 2.5 8.640 2.5 2640 - vtowfk(ssdiag) 6.660 2.0 6.671 2.0 -1 - fourdp 2.645 0.8 2.674 0.8 271 - getghc-other 2.057 0.6 2.125 0.6 -1 - xc:pot/=fourdp 1.846 0.5 1.823 0.5 21 - 47 others 5.770 1.7 5.772 1.7 - subtotal 339.205 99.8 340.044 99.8 ================================================================================ Calculation completed. Delivered 2 WARNINGs and 0 COMMENTs to log file. +Overall time at end (sec) : cpu= 339.8 wall= 340.7