Version 4.4.3 of ABINIT (sequential version, prepared for a P6/Linux computer) Copyright (C) 1998-2004 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.htm for suggested acknowledgments of the ABINIT effort. For more information, see http://www.abinit.org . Starting date : Sat 23 Apr 2005. - input file -> gs.094 - output file -> gs_094.out - root for input files -> rui - root for output files -> ruo Symmetries : space group P-6 m 2 (#187); Bravais hP (primitive hexag.) ================================================================================ Values of the parameters that define the memory need of the present run intxc = 0 ionmov = 0 iscf = 5 ixc = 11 lmnmax = 4 lnmax = 4 mband = 20 mffmem = 1 P mgfft = 36 mkmem = 8 mpssoang= 4 mpw = 1040 mqgrid = 1201 natom = 2 nfft = 20736 nkpt = 8 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1 occopt = 3 ================================================================================ P This job should need less than 9.121 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 2.541 Mbytes ; DEN or POT disk file : 0.160 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 5.0153331357E+00 5.0153331357E+00 7.9228657516E+00 Bohr amu 1.01070000E+02 ecut 2.50000000E+01 Hartree istwfk 0 0 0 0 4 0 5 0 ixc 11 kpt 0.00000000E+00 0.00000000E+00 1.66666667E-01 2.50000000E-01 0.00000000E+00 1.66666667E-01 5.00000000E-01 0.00000000E+00 1.66666667E-01 2.50000000E-01 2.50000000E-01 1.66666667E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 kptrlen 2.00613325E+01 kptopt 1 kptrlatt 4 0 0 0 4 0 0 0 3 P mkmem 8 natom 2 nband 20 ngfft 24 24 36 nkpt 8 nstep 20 nsym 12 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occopt 3 rprim 5.0000000000E-01 -8.6602540378E-01 0.0000000000E+00 5.0000000000E-01 8.6602540378E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 shiftk 0.00000000E+00 0.00000000E+00 5.00000000E-01 spgroup 187 symrel 1 0 0 0 1 0 0 0 1 0 1 0 -1 -1 0 0 0 1 -1 -1 0 1 0 0 0 0 1 -1 0 0 1 1 0 0 0 1 0 -1 0 -1 0 0 0 0 1 1 1 0 0 -1 0 0 0 1 1 1 0 0 -1 0 0 0 -1 -1 0 0 1 1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 1 0 0 0 0 -1 1 0 0 0 1 0 0 0 -1 0 1 0 -1 -1 0 0 0 -1 tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 toldfe 1.00000000E-10 Hartree tolmxf 5.00000000E-06 tsmear 7.34986491E-03 Hartree typat 1 1 wtk 0.04167 0.25000 0.12500 0.25000 0.02083 0.12500 0.06250 0.12500 xangst 1.3270000000E+00 7.6614380721E-01 1.0481500000E+00 1.3270000000E+00 -7.6614380721E-01 3.1444500000E+00 xcart 2.5076665679E+00 1.4478019680E+00 1.9807164379E+00 2.5076665679E+00 -1.4478019680E+00 5.9421493137E+00 xred 3.3333333333E-01 6.6666666667E-01 2.5000000000E-01 6.6666666667E-01 3.3333333333E-01 7.5000000000E-01 znucl 44.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 2.5076666 -4.3434059 0.0000000 G(1)= 0.1993885 -0.1151170 0.0000000 R(2)= 2.5076666 4.3434059 0.0000000 G(2)= 0.1993885 0.1151170 0.0000000 R(3)= 0.0000000 0.0000000 7.9228658 G(3)= 0.0000000 0.0000000 0.1262170 Unit cell volume ucvol= 1.7258876E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 36 ecut(hartree)= 25.000 => boxcut(ratio)= 2.01876 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is ru.fhi - pspatm: opening atomic psp file ru.fhi OPIUM generated Ru potential 44.00000 8.00000 50423 znucl, zion, pspdat 6 11 3 3 1142 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg 1.013085 amesh (Hamman grid) pspatm: epsatm= 30.17601801 --- l ekb(1:nproj) --> 0 1.975000 1 9.236603 2 -6.060880 pspatm: atomic psp has been read and splines computed 9.65632576E+02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 20 bands with npw= 1032 for ikpt= 1 P newkpt: treating 20 bands with npw= 1035 for ikpt= 2 P newkpt: treating 20 bands with npw= 1040 for ikpt= 3 P newkpt: treating 20 bands with npw= 1022 for ikpt= 4 P newkpt: treating 20 bands with npw= 507 for ikpt= 5 P newkpt: treating 20 bands with npw= 1030 for ikpt= 6 P newkpt: treating 20 bands with npw= 514 for ikpt= 7 P newkpt: treating 20 bands with npw= 1036 for ikpt= 8 setup2: Arith. and geom. avg. npw (full set) are 1030.875 1030.853 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -32.446706423457 -3.245E+01 3.975E-01 7.859E+02 0.000E+00 0.000E+00 ETOT 2 -32.805777002475 -3.591E-01 8.960E-03 1.598E+02 0.000E+00 0.000E+00 ETOT 3 -32.903933787630 -9.816E-02 4.881E-03 6.412E+00 0.000E+00 0.000E+00 ETOT 4 -32.897322104610 6.612E-03 2.232E-03 3.118E+01 0.000E+00 0.000E+00 ETOT 5 -32.904630166334 -7.308E-03 1.253E-03 2.477E+00 0.000E+00 0.000E+00 ETOT 6 -32.904890274556 -2.601E-04 1.538E-03 9.510E-01 0.000E+00 0.000E+00 ETOT 7 -32.905047529351 -1.573E-04 8.728E-04 2.761E-02 0.000E+00 0.000E+00 ETOT 8 -32.905053900835 -6.371E-06 1.043E-03 5.910E-03 0.000E+00 0.000E+00 ETOT 9 -32.905054494826 -5.940E-07 5.573E-04 4.907E-03 0.000E+00 0.000E+00 ETOT 10 -32.905053111542 1.383E-06 6.608E-04 8.751E-03 0.000E+00 0.000E+00 ETOT 11 -32.905055132657 -2.021E-06 3.333E-04 3.614E-04 0.000E+00 0.000E+00 ETOT 12 -32.905055135778 -3.120E-09 3.952E-04 1.829E-04 0.000E+00 0.000E+00 ETOT 13 -32.905055143767 -7.990E-09 2.891E-04 4.733E-05 0.000E+00 0.000E+00 ETOT 14 -32.905055141764 2.003E-09 2.780E-04 3.867E-05 0.000E+00 0.000E+00 ETOT 15 -32.905055150532 -8.768E-09 3.035E-04 2.662E-06 0.000E+00 0.000E+00 ETOT 16 -32.905055150766 -2.334E-10 2.880E-04 4.783E-07 0.000E+00 0.000E+00 ETOT 17 -32.905055150750 1.568E-11 3.067E-04 2.427E-07 0.000E+00 0.000E+00 ETOT 18 -32.905055150790 -3.966E-11 2.867E-04 1.282E-07 0.000E+00 0.000E+00 At SCF step 18, etot is converged : for the second time, diff in etot= 3.966E-11 < toldfe= 1.000E-10 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.67612972E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.67612972E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 7.62013537E-04 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 2.2563E-06; max= 2.8671E-04 0.0000 0.0000 0.1667 1 7.23659E-05 kpt; spin; max resid(k); each band: 4.97E-14 1.08E-13 1.44E-13 1.44E-13 1.33E-13 1.26E-13 1.28E-13 1.28E-13 1.29E-13 3.33E-14 1.28E-13 1.31E-13 1.16E-13 3.81E-14 4.70E-14 3.96E-14 4.88E-14 5.22E-14 1.86E-06 7.24E-05 0.2500 0.0000 0.1667 1 2.86707E-04 kpt; spin; max resid(k); each band: 8.66E-14 1.09E-13 1.45E-13 1.35E-13 1.44E-13 1.31E-13 1.35E-13 1.43E-13 1.35E-13 1.44E-13 1.33E-13 1.16E-13 9.63E-14 1.25E-13 7.13E-14 7.43E-14 9.48E-14 1.21E-13 1.29E-09 2.87E-04 0.5000 0.0000 0.1667 1 5.69907E-13 kpt; spin; max resid(k); each band: 1.38E-13 1.48E-13 1.28E-13 1.20E-13 1.20E-13 1.39E-13 1.30E-13 1.34E-13 1.51E-13 1.52E-13 1.40E-13 1.12E-13 9.15E-14 8.51E-14 4.47E-14 8.98E-14 7.28E-14 7.32E-14 8.46E-14 5.70E-13 0.2500 0.2500 0.1667 1 6.61841E-08 kpt; spin; max resid(k); each band: 1.55E-13 1.05E-13 1.20E-13 1.38E-13 1.22E-13 1.28E-13 1.52E-13 1.46E-13 1.37E-13 1.53E-13 1.48E-13 8.81E-14 1.16E-13 8.64E-14 7.86E-14 1.34E-13 8.75E-14 6.62E-14 1.16E-13 6.62E-08 0.0000 0.0000 0.5000 1 1.64057E-13 kpt; spin; max resid(k); each band: 2.60E-14 6.10E-14 7.66E-14 7.66E-14 9.02E-14 9.02E-14 6.92E-15 1.64E-13 7.70E-14 7.70E-14 8.12E-14 8.12E-14 1.51E-14 5.14E-14 3.36E-14 9.61E-14 1.55E-14 1.57E-14 3.61E-14 3.62E-14 0.2500 0.0000 0.5000 1 1.66178E-13 kpt; spin; max resid(k); each band: 1.36E-13 1.06E-13 6.24E-14 1.04E-13 1.16E-14 1.07E-13 1.51E-13 1.32E-13 1.50E-13 1.31E-13 1.03E-13 1.66E-13 7.94E-14 1.34E-13 3.79E-14 1.13E-13 1.01E-13 1.17E-13 9.06E-14 9.37E-14 0.5000 0.0000 0.5000 1 1.76068E-13 kpt; spin; max resid(k); each band: 1.55E-13 1.14E-13 7.64E-14 1.19E-13 9.80E-15 7.11E-14 6.39E-14 1.39E-13 1.21E-14 1.27E-14 1.13E-13 7.85E-14 9.81E-14 9.59E-14 5.80E-14 1.08E-13 8.37E-14 2.40E-14 1.24E-13 1.76E-13 0.2500 0.2500 0.5000 1 1.32374E-09 kpt; spin; max resid(k); each band: 8.71E-14 1.64E-13 1.09E-13 1.28E-13 7.73E-14 1.22E-13 1.58E-13 1.26E-13 1.28E-13 1.24E-13 7.58E-14 1.19E-13 1.22E-13 8.71E-14 1.10E-13 1.20E-13 5.19E-14 6.39E-14 8.18E-10 1.32E-09 reduced coordinates (array xred) for 2 atoms 0.333333333333 0.666666666667 0.250000000000 0.666666666667 0.333333333333 0.750000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 1.32700000000000 0.76614380721463 1.04815000000000 2 1.32700000000000 -0.76614380721463 3.14445000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 5.015333135733 5.015333135733 7.922865751648 bohr = 2.654000000000 2.654000000000 4.192600000000 angstroms Fermi (or HOMO) energy (hartree) = 0.30602 Average Vxc (hartree)= -0.48056 Eigenvalues (hartree) for nkpt= 8 k points: kpt# 1, nband= 20, wtk= 0.04167, kpt= 0.0000 0.0000 0.1667 (reduced coord) 0.02223 0.07036 0.20144 0.20144 0.20602 0.22836 0.22836 0.26862 0.26862 0.32833 0.35398 0.35398 0.73028 0.81812 0.92223 0.96486 1.05534 1.05534 1.15660 1.15678 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 1.99995 1.99995 1.98774 1.98774 0.09168 0.00293 0.00293 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 20, wtk= 0.25000, kpt= 0.2500 0.0000 0.1667 (reduced coord) 0.07848 0.10494 0.15605 0.16980 0.20150 0.21823 0.25394 0.28099 0.29131 0.29331 0.36838 0.52797 0.73460 0.82101 0.90225 0.93176 0.94536 1.01928 1.09936 1.15620 occupation numbers for kpt# 2 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99833 1.93574 1.76208 1.69868 0.00041 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 3, nband= 20, wtk= 0.12500, kpt= 0.5000 0.0000 0.1667 (reduced coord) 0.06640 0.06994 0.13062 0.16986 0.19711 0.24812 0.30628 0.35717 0.37235 0.38079 0.44734 0.53387 0.71218 0.72602 0.80884 0.82076 0.88230 0.95818 1.03478 1.10807 occupation numbers for kpt# 3 2.00000 2.00000 2.00000 2.00000 2.00000 1.99924 0.98270 0.00190 0.00024 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 4, nband= 20, wtk= 0.25000, kpt= 0.2500 0.2500 0.1667 (reduced coord) 0.09624 0.12340 0.14008 0.14091 0.20921 0.21332 0.24521 0.31205 0.34578 0.37469 0.46573 0.62975 0.70106 0.70936 0.80873 0.85004 0.88295 0.98612 0.99050 1.16236 occupation numbers for kpt# 4 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99949 0.61126 0.00891 0.00018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 5, nband= 20, wtk= 0.02083, kpt= 0.0000 0.0000 0.5000 (reduced coord) 0.08098 0.08098 0.20069 0.20069 0.20069 0.20069 0.20221 0.20221 0.33005 0.33005 0.33005 0.33005 0.81714 0.81714 0.93828 0.93828 1.05243 1.05243 1.05243 1.05243 occupation numbers for kpt# 5 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.07331 0.07331 0.07331 0.07331 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 6, nband= 20, wtk= 0.12500, kpt= 0.2500 0.0000 0.5000 (reduced coord) 0.10551 0.10551 0.15229 0.15229 0.22076 0.22076 0.24635 0.24635 0.32993 0.32993 0.37617 0.37617 0.85416 0.85416 0.89809 0.89809 1.01804 1.01804 1.02466 1.02466 occupation numbers for kpt# 6 2.00000 2.00000 2.00000 2.00000 1.99998 1.99998 1.99940 1.99940 0.07445 0.07445 0.00014 0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 7, nband= 20, wtk= 0.06250, kpt= 0.5000 0.0000 0.5000 (reduced coord) 0.06941 0.06941 0.12831 0.12831 0.26588 0.26588 0.32699 0.32699 0.37538 0.37538 0.44452 0.44452 0.69851 0.69851 0.89554 0.89554 0.93479 0.93479 1.06280 1.06280 occupation numbers for kpt# 7 2.00000 2.00000 2.00000 2.00000 1.99155 1.99155 0.10902 0.10902 0.00016 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 8, nband= 20, wtk= 0.12500, kpt= 0.2500 0.2500 0.5000 (reduced coord) 0.10246 0.10246 0.16400 0.16400 0.20384 0.20384 0.25390 0.25390 0.37156 0.37156 0.50736 0.50736 0.77627 0.77627 0.79268 0.79268 0.95581 0.95581 1.11864 1.11864 occupation numbers for kpt# 8 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99834 1.99834 0.00027 0.00027 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ,Min el dens= 5.3049E-05 el/bohr^3 at reduced coord. 0.3333 0.6667 0.2500 , next min= 5.3049E-05 el/bohr^3 at reduced coord. 0.6667 0.3333 0.7500 ,Max el dens= 3.1105E-01 el/bohr^3 at reduced coord. 0.8750 0.5000 0.7500 , next max= 3.1105E-01 el/bohr^3 at reduced coord. 0.6250 0.5000 0.7500 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 3.02253825815065E+01 Hartree energy = 1.65812290372859E+00 XC energy =-6.80980378328421E+00 Ewald energy =-4.18219174323867E+01 PspCore energy = 5.59499120890313E+00 Loc. psp. energy=-4.56319741811322E+00 NL psp energy=-1.71800705772491E+01 >>>>> Internal E=-3.28964925168950E+01 -kT*entropy =-8.56263389483303E-03 >>>>>>>>> Etotal=-3.29050551507898E+01 Other information on the energy : Total energy(eV)=-8.95392107701848E+02 ; Band energy (Ha)= 2.9231948666E+00 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.67612972E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.67612972E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 7.62013537E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.4683E+01 GPa] - sigma(1 1)= 1.08155456E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.08155456E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 2.24192094E+01 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 5.0153331357E+00 5.0153331357E+00 7.9228657516E+00 Bohr amu 1.01070000E+02 ecut 2.50000000E+01 Hartree etotal -3.2905055151E+01 fcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 istwfk 0 0 0 0 4 0 5 0 ixc 11 kpt 0.00000000E+00 0.00000000E+00 1.66666667E-01 2.50000000E-01 0.00000000E+00 1.66666667E-01 5.00000000E-01 0.00000000E+00 1.66666667E-01 2.50000000E-01 2.50000000E-01 1.66666667E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 kptrlen 2.00613325E+01 kptopt 1 kptrlatt 4 0 0 0 4 0 0 0 3 P mkmem 8 natom 2 nband 20 ngfft 24 24 36 nkpt 8 nstep 20 nsym 12 ntypat 1 occ 2.000000 2.000000 1.999999 1.999999 1.999998 1.999949 1.999949 1.987742 1.987742 0.091682 0.002930 0.002930 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 1.999999 1.999987 1.998328 1.935737 1.762078 1.698685 0.000414 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 1.999999 1.999243 0.982696 0.001899 0.000241 0.000076 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 1.999996 1.999993 1.999490 0.611262 0.008909 0.000175 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 1.999999 1.999999 1.999999 1.999999 1.999999 1.999999 0.073315 0.073315 0.073315 0.073315 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 1.999982 1.999982 1.999405 1.999405 0.074451 0.074450 0.000143 0.000143 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 1.991545 1.991545 0.109017 0.109017 0.000160 0.000160 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 1.999998 1.999998 1.998338 1.998338 0.000268 0.000268 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occopt 3 rprim 5.0000000000E-01 -8.6602540378E-01 0.0000000000E+00 5.0000000000E-01 8.6602540378E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 shiftk 0.00000000E+00 0.00000000E+00 5.00000000E-01 spgroup 187 strten 3.6761297221E-04 3.6761297221E-04 7.6201353726E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symrel 1 0 0 0 1 0 0 0 1 0 1 0 -1 -1 0 0 0 1 -1 -1 0 1 0 0 0 0 1 -1 0 0 1 1 0 0 0 1 0 -1 0 -1 0 0 0 0 1 1 1 0 0 -1 0 0 0 1 1 1 0 0 -1 0 0 0 -1 -1 0 0 1 1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 1 0 0 0 0 -1 1 0 0 0 1 0 0 0 -1 0 1 0 -1 -1 0 0 0 -1 tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 toldfe 1.00000000E-10 Hartree tolmxf 5.00000000E-06 tsmear 7.34986491E-03 Hartree typat 1 1 wtk 0.04167 0.25000 0.12500 0.25000 0.02083 0.12500 0.06250 0.12500 xangst 1.3270000000E+00 7.6614380721E-01 1.0481500000E+00 1.3270000000E+00 -7.6614380721E-01 3.1444500000E+00 xcart 2.5076665679E+00 1.4478019680E+00 1.9807164379E+00 2.5076665679E+00 -1.4478019680E+00 5.9421493137E+00 xred 3.3333333333E-01 6.6666666667E-01 2.5000000000E-01 6.6666666667E-01 3.3333333333E-01 7.5000000000E-01 znucl 44.00000 ================================================================================ - Total cpu time (s,m,h): 90.5 1.51 0.025 - Total wall clock time (s,m,h): 90.5 1.51 0.025 - 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) 54.271 60.0 54.022 59.7 15985 - nonlop(apply) 11.010 12.2 11.000 12.2 15985 - projbd 9.314 10.3 9.293 10.3 25570 - cgwf-O(npw) 3.281 3.6 3.418 3.8 -1 - fourwf(den) 3.143 3.5 3.122 3.5 1672 - vtowfk(ssdiag) 2.139 2.4 2.201 2.4 -1 - nonlop(forces) 2.063 2.3 2.050 2.3 2880 - getghc-other 1.156 1.3 1.225 1.4 -1 - fourdp 0.723 0.8 0.726 0.8 243 - xc:pot/=fourdp 0.555 0.6 0.563 0.6 19 - pspini 0.529 0.6 0.529 0.6 1 - 46 others 2.084 2.3 2.111 2.3 - subtotal 90.268 99.8 90.260 99.8 ================================================================================ Calculation completed. Delivered 0 WARNINGs and 0 COMMENTs to log file. +Overall time at end (sec) : cpu= 90.5 wall= 90.5