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 : Tue 2 Aug 2005. - input file -> gs.101sp - output file -> gs_101sp.out - root for input files -> rei - root for output files -> reo Symmetries : space group P6_3/m m c (#194); Bravais hP (primitive hexag.) ================================================================================ Values of the parameters that define the memory need of the present run intxc = 0 ionmov = 0 iscf = 3 ixc = 11 lmnmax = 4 lnmax = 4 mband = 23 mffmem = 1 P mgfft = 40 mkmem = 8 mpssoang= 4 mpw = 1210 mqgrid = 1201 natom = 2 nfft = 23040 nkpt = 8 nloalg = 4 nspden = 2 nspinor = 1 nsppol = 2 nsym = 24 n1xccc = 0 ntypat = 1 occopt = 3 ================================================================================ P This job should need less than 15.581 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 6.796 Mbytes ; DEN or POT disk file : 0.354 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 5.2328406127E+00 5.2328406127E+00 8.4559574915E+00 Bohr amu 1.86207000E+02 ecut 2.50000000E+01 Hartree iscf 3 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 2.09313625E+01 kptopt 1 kptrlatt 4 0 0 0 4 0 0 0 3 P mkmem 8 natom 2 nband 23 ngfft 24 24 40 nkpt 8 nspden 2 nsppol 2 nstep 20 nsym 24 ntypat 1 occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 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 194 symrel 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 1 1 0 -1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 -1 -1 0 0 1 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1 0 1 0 -1 -1 0 0 0 1 0 -1 0 1 1 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 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 -1 -1 0 1 0 0 0 0 1 1 1 0 -1 0 0 0 0 -1 1 0 0 -1 -1 0 0 0 1 -1 0 0 1 1 0 0 0 -1 0 -1 0 1 1 0 0 0 1 0 1 0 -1 -1 0 0 0 -1 1 1 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 -1 tnons 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 0.0000000 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 0.0000000 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 0.0000000 0.0000000 0.0000000 0.0000000 toldfe 1.00000000E-10 Hartree tolmxf 5.00000000E-06 tsmear 7.34986491E-04 Hartree typat 1 1 wtk 0.04167 0.25000 0.12500 0.25000 0.02083 0.12500 0.06250 0.12500 xangst 1.3845500000E+00 7.9937031521E-01 1.1186750000E+00 1.3845500000E+00 -7.9937031521E-01 3.3560250000E+00 xcart 2.6164203064E+00 1.5105909682E+00 2.1139893729E+00 2.6164203064E+00 -1.5105909682E+00 6.3419681186E+00 xred 3.3333333333E-01 6.6666666667E-01 2.5000000000E-01 6.6666666667E-01 3.3333333333E-01 7.5000000000E-01 znucl 75.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 2.6164203 -4.5317729 0.0000000 G(1)= 0.1911008 -0.1103321 0.0000000 R(2)= 2.6164203 4.5317729 0.0000000 G(2)= 0.1911008 0.1103321 0.0000000 R(3)= 0.0000000 0.0000000 8.4559575 G(3)= 0.0000000 0.0000000 0.1182598 Unit cell volume ucvol= 2.0052496E+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 40 ecut(hartree)= 25.000 => boxcut(ratio)= 2.03769 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is re.optgga1.fhi - pspatm: opening atomic psp file re.optgga1.fhi OPIUM generated Re potential 75.00000 15.00000 50802 znucl, zion, pspdat 6 11 3 3 1156 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg 1.013085 amesh (Hamman grid) pspatm: epsatm= 44.28711526 --- l ekb(1:nproj) --> 0 -1.040000 1 -1.331870 2 -1.201385 pspatm: atomic psp has been read and splines computed 2.65722692E+03 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 23 bands with npw= 1189 for ikpt= 1 P newkpt: treating 23 bands with npw= 1196 for ikpt= 2 P newkpt: treating 23 bands with npw= 1210 for ikpt= 3 P newkpt: treating 23 bands with npw= 1205 for ikpt= 4 P newkpt: treating 23 bands with npw= 598 for ikpt= 5 P newkpt: treating 23 bands with npw= 1190 for ikpt= 6 P newkpt: treating 23 bands with npw= 598 for ikpt= 7 P newkpt: treating 23 bands with npw= 1200 for ikpt= 8 P newkpt: treating 23 bands with npw= 1189 for ikpt= 1 P newkpt: treating 23 bands with npw= 1196 for ikpt= 2 P newkpt: treating 23 bands with npw= 1210 for ikpt= 3 P newkpt: treating 23 bands with npw= 1205 for ikpt= 4 P newkpt: treating 23 bands with npw= 598 for ikpt= 5 P newkpt: treating 23 bands with npw= 1190 for ikpt= 6 P newkpt: treating 23 bands with npw= 598 for ikpt= 7 P newkpt: treating 23 bands with npw= 1200 for ikpt= 8 setup2: Arith. and geom. avg. npw (full set) are 1199.458 1199.441 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor magn ETOT 1 -154.85239827424 -1.55E+02 1.82E-01 1.59E+04 0.0E+00 0.00E+00 0.000 ETOT 2 -158.56825844551 -3.72E+00 6.45E-03 2.25E+03 0.0E+00 0.00E+00 0.000 ETOT 3 -159.09375020159 -5.25E-01 1.68E-02 5.80E+00 0.0E+00 0.00E+00 0.000 ETOT 4 -159.09576339447 -2.01E-03 1.70E-03 7.15E-02 0.0E+00 0.00E+00 0.000 ETOT 5 -159.09577173168 -8.34E-06 1.38E-05 1.37E-03 0.0E+00 0.00E+00 0.000 ETOT 6 -159.09577200738 -2.76E-07 6.69E-06 1.77E-04 0.0E+00 0.00E+00 0.000 ETOT 7 -159.09577204728 -3.99E-08 2.02E-07 1.33E-06 0.0E+00 0.00E+00 0.000 ETOT 8 -159.09577204750 -2.12E-10 1.90E-07 5.31E-08 0.0E+00 0.00E+00 0.000 ETOT 9 -159.09577204750 -6.05E-12 6.38E-09 2.89E-09 0.0E+00 0.00E+00 0.000 ETOT 10 -159.09577204750 -2.84E-13 7.48E-09 3.16E-10 0.0E+00 0.00E+00 0.000 At SCF step 10, etot is converged : for the second time, diff in etot= 2.842E-13 < toldfe= 1.000E-10 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.53862914E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.53862914E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 6.86959013E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 7.6784E-11; max= 7.4811E-09 0.0000 0.0000 0.1667 1 8.78294E-12 kpt; spin; max resid(k); each band: 1.97E-14 2.56E-14 2.37E-14 4.42E-16 4.42E-16 1.32E-15 5.21E-16 5.21E-16 1.96E-14 9.04E-15 1.74E-15 3.73E-16 3.73E-16 4.16E-16 4.16E-16 2.30E-14 4.47E-16 4.47E-16 1.83E-16 1.83E-16 2.83E-14 1.10E-15 8.78E-12 0.2500 0.0000 0.1667 1 2.47071E-12 kpt; spin; max resid(k); each band: 1.82E-14 2.28E-14 2.45E-14 1.68E-14 1.06E-14 1.93E-15 1.33E-15 7.72E-16 2.15E-14 6.12E-15 1.10E-14 1.34E-14 4.23E-15 4.66E-16 1.08E-14 1.68E-15 3.56E-15 9.69E-16 3.87E-16 1.95E-14 2.32E-14 1.59E-12 2.47E-12 0.5000 0.0000 0.1667 1 7.48114E-09 kpt; spin; max resid(k); each band: 2.12E-14 1.67E-14 2.80E-14 2.79E-14 9.45E-15 2.18E-14 2.89E-15 5.18E-16 1.06E-14 2.69E-15 7.20E-15 1.42E-14 3.93E-16 1.09E-14 2.29E-14 3.69E-15 9.58E-16 1.28E-16 8.67E-15 2.09E-14 2.49E-14 1.24E-13 7.48E-09 0.2500 0.2500 0.1667 1 5.99221E-09 kpt; spin; max resid(k); each band: 1.84E-14 2.15E-14 2.82E-14 2.27E-14 1.03E-14 2.20E-14 5.17E-15 2.19E-15 1.86E-14 4.63E-15 8.64E-15 8.96E-15 7.94E-15 1.37E-14 1.07E-14 2.06E-15 1.89E-15 6.27E-15 8.67E-15 2.28E-14 2.63E-14 2.21E-14 5.99E-09 0.0000 0.0000 0.5000 1 2.83649E-14 kpt; spin; max resid(k); each band: 2.33E-14 1.66E-14 9.03E-15 1.64E-14 5.97E-16 5.97E-16 5.97E-16 5.97E-16 1.72E-14 1.77E-14 8.44E-15 1.35E-14 3.27E-16 3.27E-16 3.27E-16 3.27E-16 5.71E-16 5.71E-16 5.71E-16 5.71E-16 4.12E-15 2.50E-15 2.84E-14 0.2500 0.0000 0.5000 1 5.07110E-14 kpt; spin; max resid(k); each band: 2.03E-14 2.03E-14 1.81E-14 2.11E-14 4.12E-15 6.92E-15 1.65E-15 1.65E-15 1.80E-14 1.74E-14 4.28E-15 5.58E-15 8.24E-15 1.37E-14 1.95E-15 1.95E-15 8.96E-16 8.96E-16 8.37E-15 8.51E-15 1.65E-14 5.07E-14 2.33E-14 0.5000 0.0000 0.5000 1 5.60634E-10 kpt; spin; max resid(k); each band: 1.95E-14 2.18E-14 2.91E-14 2.93E-14 7.08E-15 4.77E-15 1.83E-15 1.83E-15 1.02E-14 1.20E-14 1.64E-15 2.03E-15 1.57E-15 1.57E-15 2.45E-14 2.47E-14 1.98E-16 1.98E-16 1.47E-14 1.31E-14 2.43E-14 2.16E-14 5.61E-10 0.2500 0.2500 0.5000 1 7.92949E-11 kpt; spin; max resid(k); each band: 2.22E-14 2.24E-14 2.78E-14 2.89E-14 2.10E-14 6.34E-15 1.97E-15 1.86E-15 1.04E-14 1.15E-14 1.40E-14 8.99E-15 1.28E-14 1.28E-14 2.18E-15 2.89E-15 5.02E-15 5.13E-15 1.85E-14 1.83E-14 2.92E-14 4.36E-14 7.93E-11 0.0000 0.0000 0.1667 2 8.78287E-12 kpt; spin; max resid(k); each band: 1.97E-14 2.56E-14 2.37E-14 4.42E-16 4.42E-16 1.32E-15 5.21E-16 5.21E-16 1.96E-14 9.04E-15 1.74E-15 3.73E-16 3.73E-16 4.16E-16 4.16E-16 2.30E-14 4.47E-16 4.47E-16 1.83E-16 1.83E-16 2.83E-14 1.10E-15 8.78E-12 0.2500 0.0000 0.1667 2 2.47070E-12 kpt; spin; max resid(k); each band: 1.82E-14 2.28E-14 2.45E-14 1.68E-14 1.06E-14 1.93E-15 1.33E-15 7.72E-16 2.15E-14 6.12E-15 1.10E-14 1.33E-14 4.23E-15 4.66E-16 1.08E-14 1.68E-15 3.56E-15 9.69E-16 3.87E-16 1.95E-14 2.32E-14 1.59E-12 2.47E-12 0.5000 0.0000 0.1667 2 7.48114E-09 kpt; spin; max resid(k); each band: 2.13E-14 1.67E-14 2.80E-14 2.79E-14 9.45E-15 2.18E-14 2.89E-15 5.18E-16 1.06E-14 2.69E-15 7.20E-15 1.42E-14 3.93E-16 1.09E-14 2.29E-14 3.69E-15 9.58E-16 1.28E-16 8.67E-15 2.09E-14 2.49E-14 1.24E-13 7.48E-09 0.2500 0.2500 0.1667 2 5.99221E-09 kpt; spin; max resid(k); each band: 1.84E-14 2.15E-14 2.82E-14 2.27E-14 1.03E-14 2.21E-14 5.17E-15 2.19E-15 1.86E-14 4.63E-15 8.64E-15 8.96E-15 7.94E-15 1.37E-14 1.07E-14 2.06E-15 1.89E-15 6.27E-15 8.67E-15 2.28E-14 2.63E-14 2.21E-14 5.99E-09 0.0000 0.0000 0.5000 2 2.83656E-14 kpt; spin; max resid(k); each band: 1.66E-14 2.34E-14 1.61E-14 9.31E-15 5.97E-16 5.97E-16 5.97E-16 5.97E-16 1.75E-14 1.75E-14 8.44E-15 1.35E-14 3.27E-16 3.27E-16 3.27E-16 3.27E-16 5.71E-16 5.71E-16 5.71E-16 5.71E-16 2.96E-15 4.01E-15 2.84E-14 0.2500 0.0000 0.5000 2 5.07070E-14 kpt; spin; max resid(k); each band: 2.02E-14 2.03E-14 1.80E-14 2.11E-14 6.94E-15 4.10E-15 1.66E-15 1.66E-15 1.76E-14 1.78E-14 6.36E-15 3.47E-15 1.37E-14 8.24E-15 1.95E-15 1.95E-15 8.96E-16 8.96E-16 8.39E-15 8.49E-15 1.65E-14 5.07E-14 2.33E-14 0.5000 0.0000 0.5000 2 5.60633E-10 kpt; spin; max resid(k); each band: 1.95E-14 2.18E-14 2.93E-14 2.91E-14 7.56E-15 4.30E-15 1.83E-15 1.83E-15 1.02E-14 1.20E-14 2.03E-15 1.64E-15 1.57E-15 1.57E-15 2.45E-14 2.47E-14 1.98E-16 1.98E-16 1.46E-14 1.33E-14 2.16E-14 2.43E-14 5.61E-10 0.2500 0.2500 0.5000 2 7.92951E-11 kpt; spin; max resid(k); each band: 2.23E-14 2.23E-14 2.89E-14 2.78E-14 1.83E-14 9.00E-15 1.99E-15 1.84E-15 1.04E-14 1.15E-14 8.27E-15 1.49E-14 1.28E-14 1.28E-14 2.18E-15 2.88E-15 5.07E-15 5.08E-15 1.84E-14 1.83E-14 2.92E-14 4.36E-14 7.93E-11 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 1.38455000000000 0.79937031520650 1.11867500000000 2 1.38455000000000 -0.79937031520650 3.35602500000000 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= 5.232840612720 5.232840612720 8.455957491509 bohr = 2.769100000000 2.769100000000 4.474700000000 angstroms Fermi (or HOMO) energy (hartree) = 0.44518 Average Vxc (hartree)= -0.51707 Magnetisation (Bohr magneton)= 0.00000000E+00 Total spin up = 1.50000000E+01 Total spin down = 1.50000000E+01 Eigenvalues (hartree) for nkpt= 8 k points, SPIN UP: kpt# 1, nband= 23, wtk= 0.04167, kpt= 0.0000 0.0000 0.1667 (reduced coord) -2.45450 -2.45048 -1.11490 -1.07801 -1.07801 -1.07558 -1.07248 -1.07248 0.09193 0.19875 0.37623 0.37931 0.37931 0.40792 0.40792 0.43533 0.46487 0.46487 0.56631 0.56631 0.84884 0.91163 1.02872 occupation numbers for kpt# 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 23, wtk= 0.25000, kpt= 0.2500 0.0000 0.1667 (reduced coord) -2.45259 -2.44959 -1.10903 -1.09373 -1.09055 -1.08301 -1.07666 -1.07535 0.16783 0.25421 0.30834 0.33501 0.36454 0.40562 0.41530 0.47007 0.47755 0.48570 0.58543 0.69305 0.84026 1.00622 1.02618 occupation numbers for kpt# 2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 3, nband= 23, wtk= 0.12500, kpt= 0.5000 0.0000 0.1667 (reduced coord) -2.45034 -2.44902 -1.11333 -1.10653 -1.09483 -1.08767 -1.08259 -1.07843 0.20806 0.22637 0.27920 0.32272 0.38058 0.41652 0.45528 0.57099 0.59439 0.60793 0.64573 0.69356 0.80419 0.85615 0.93086 occupation numbers for kpt# 3 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 4, nband= 23, wtk= 0.25000, kpt= 0.2500 0.2500 0.1667 (reduced coord) -2.45035 -2.44902 -1.10568 -1.10506 -1.09332 -1.09331 -1.08549 -1.08137 0.25768 0.25824 0.29786 0.30595 0.36578 0.37857 0.41123 0.50669 0.54815 0.59240 0.65918 0.76455 0.80500 0.83785 0.98128 occupation numbers for kpt# 4 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 5, nband= 23, wtk= 0.02083, kpt= 0.0000 0.0000 0.5000 (reduced coord) -2.45250 -2.45250 -1.09581 -1.09581 -1.07526 -1.07526 -1.07526 -1.07526 0.16648 0.16648 0.35404 0.35404 0.37969 0.37969 0.37969 0.37969 0.53593 0.53593 0.53593 0.53593 0.92325 0.92325 1.08136 occupation numbers for kpt# 5 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 6, nband= 23, wtk= 0.12500, kpt= 0.2500 0.0000 0.5000 (reduced coord) -2.45110 -2.45110 -1.10172 -1.10172 -1.08339 -1.08339 -1.07921 -1.07921 0.22103 0.22103 0.31137 0.31137 0.37519 0.37519 0.43442 0.43442 0.53316 0.53316 0.56092 0.56092 0.96724 0.96724 1.07451 occupation numbers for kpt# 6 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 7, nband= 23, wtk= 0.06250, kpt= 0.5000 0.0000 0.5000 (reduced coord) -2.44968 -2.44968 -1.11430 -1.11430 -1.08405 -1.08405 -1.08310 -1.08310 0.21069 0.21069 0.29126 0.29126 0.45606 0.45606 0.47850 0.47850 0.60077 0.60077 0.61965 0.61965 0.81190 0.81190 1.03903 occupation numbers for kpt# 7 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 8, nband= 23, wtk= 0.12500, kpt= 0.2500 0.2500 0.5000 (reduced coord) -2.44968 -2.44968 -1.10900 -1.10900 -1.09220 -1.09220 -1.08067 -1.08067 0.25042 0.25042 0.32389 0.32389 0.36087 0.36087 0.43250 0.43250 0.58861 0.58861 0.67747 0.67747 0.87721 0.87721 0.99658 occupation numbers for kpt# 8 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Eigenvalues (hartree) for nkpt= 8 k points, SPIN DOWN: kpt# 1, nband= 23, wtk= 0.04167, kpt= 0.0000 0.0000 0.1667 (reduced coord) -2.45450 -2.45048 -1.11490 -1.07801 -1.07801 -1.07558 -1.07248 -1.07248 0.09193 0.19875 0.37623 0.37931 0.37931 0.40792 0.40792 0.43533 0.46487 0.46487 0.56631 0.56631 0.84884 0.91163 1.02872 occupation numbers for kpt# 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 23, wtk= 0.25000, kpt= 0.2500 0.0000 0.1667 (reduced coord) -2.45259 -2.44959 -1.10903 -1.09373 -1.09055 -1.08301 -1.07666 -1.07535 0.16783 0.25421 0.30834 0.33501 0.36454 0.40562 0.41530 0.47007 0.47755 0.48570 0.58543 0.69305 0.84026 1.00622 1.02618 occupation numbers for kpt# 2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 3, nband= 23, wtk= 0.12500, kpt= 0.5000 0.0000 0.1667 (reduced coord) -2.45034 -2.44902 -1.11333 -1.10653 -1.09483 -1.08767 -1.08259 -1.07843 0.20806 0.22637 0.27920 0.32272 0.38058 0.41652 0.45528 0.57099 0.59439 0.60793 0.64573 0.69356 0.80419 0.85615 0.93086 occupation numbers for kpt# 3 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 4, nband= 23, wtk= 0.25000, kpt= 0.2500 0.2500 0.1667 (reduced coord) -2.45035 -2.44902 -1.10568 -1.10506 -1.09332 -1.09331 -1.08549 -1.08137 0.25768 0.25824 0.29786 0.30595 0.36578 0.37857 0.41123 0.50669 0.54815 0.59240 0.65918 0.76455 0.80500 0.83785 0.98128 occupation numbers for kpt# 4 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 5, nband= 23, wtk= 0.02083, kpt= 0.0000 0.0000 0.5000 (reduced coord) -2.45250 -2.45250 -1.09581 -1.09581 -1.07526 -1.07526 -1.07526 -1.07526 0.16648 0.16648 0.35404 0.35404 0.37969 0.37969 0.37969 0.37969 0.53593 0.53593 0.53593 0.53593 0.92325 0.92325 1.08136 occupation numbers for kpt# 5 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 6, nband= 23, wtk= 0.12500, kpt= 0.2500 0.0000 0.5000 (reduced coord) -2.45110 -2.45110 -1.10172 -1.10172 -1.08339 -1.08339 -1.07921 -1.07921 0.22103 0.22103 0.31137 0.31137 0.37519 0.37519 0.43442 0.43442 0.53316 0.53316 0.56092 0.56092 0.96724 0.96724 1.07451 occupation numbers for kpt# 6 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 7, nband= 23, wtk= 0.06250, kpt= 0.5000 0.0000 0.5000 (reduced coord) -2.44968 -2.44968 -1.11430 -1.11430 -1.08405 -1.08405 -1.08310 -1.08310 0.21069 0.21069 0.29126 0.29126 0.45606 0.45606 0.47850 0.47850 0.60077 0.60077 0.61965 0.61965 0.81190 0.81190 1.03903 occupation numbers for kpt# 7 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 8, nband= 23, wtk= 0.12500, kpt= 0.2500 0.2500 0.5000 (reduced coord) -2.44968 -2.44968 -1.10900 -1.10900 -1.09220 -1.09220 -1.08067 -1.08067 0.25042 0.25042 0.32389 0.32389 0.36087 0.36087 0.43250 0.43250 0.58861 0.58861 0.67747 0.67747 0.87721 0.87721 0.99658 occupation numbers for kpt# 8 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ,Min el dens= 2.9004E-02 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next min= 2.9004E-02 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5000 ,Max el dens= 9.5471E-01 el/bohr^3 at reduced coord. 0.7500 0.3750 0.8250 , next max= 9.5471E-01 el/bohr^3 at reduced coord. 0.6250 0.3750 0.8250 ,Min spin pol zeta= -1.1450E-10 at reduced coord. 0.0000 0.0000 0.0000 , next min= -1.1450E-10 at reduced coord. 0.0000 0.0000 0.5000 ,Max spin pol zeta= 3.2091E-11 at reduced coord. 0.4583 0.9167 0.7750 , next max= 3.2090E-11 at reduced coord. 0.4583 0.5417 0.7750 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 4.72386681508079E+01 Hartree energy = 1.93274494839915E+01 XC energy =-1.71071887863873E+01 Ewald energy =-1.39878210768736E+02 PspCore energy = 1.32513524912045E+01 Loc. psp. energy=-6.54387813112632E+01 NL psp energy=-1.64890612990701E+01 >>>>> Internal E=-1.59095772039453E+02 -kT*entropy =-8.04953970146016E-09 >>>>>>>>> Etotal=-1.59095772047502E+02 Other information on the energy : Total energy(eV)=-4.32921622550894E+03 ; Band energy (Ha)= -1.8362114640E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.53862914E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.53862914E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 6.86959013E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 2.3442E+00 GPa] - sigma(1 1)= -4.52680264E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -4.52680264E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 2.02110293E+00 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 5.2328406127E+00 5.2328406127E+00 8.4559574915E+00 Bohr amu 1.86207000E+02 ecut 2.50000000E+01 Hartree etotal -1.5909577205E+02 fcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 iscf 3 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 2.09313625E+01 kptopt 1 kptrlatt 4 0 0 0 4 0 0 0 3 P mkmem 8 natom 2 nband 23 ngfft 24 24 40 nkpt 8 nspden 2 nsppol 2 nstep 20 nsym 24 ntypat 1 occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.999998 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 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 194 strten -1.5386291431E-04 -1.5386291431E-04 6.8695901349E-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 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 1 1 0 -1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 -1 -1 0 0 1 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1 0 1 0 -1 -1 0 0 0 1 0 -1 0 1 1 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 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 -1 -1 0 1 0 0 0 0 1 1 1 0 -1 0 0 0 0 -1 1 0 0 -1 -1 0 0 0 1 -1 0 0 1 1 0 0 0 -1 0 -1 0 1 1 0 0 0 1 0 1 0 -1 -1 0 0 0 -1 1 1 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 -1 tnons 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 0.0000000 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 0.0000000 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 0.0000000 0.0000000 0.0000000 0.0000000 toldfe 1.00000000E-10 Hartree tolmxf 5.00000000E-06 tsmear 7.34986491E-04 Hartree typat 1 1 wtk 0.04167 0.25000 0.12500 0.25000 0.02083 0.12500 0.06250 0.12500 xangst 1.3845500000E+00 7.9937031521E-01 1.1186750000E+00 1.3845500000E+00 -7.9937031521E-01 3.3560250000E+00 xcart 2.6164203064E+00 1.5105909682E+00 2.1139893729E+00 2.6164203064E+00 -1.5105909682E+00 6.3419681186E+00 xred 3.3333333333E-01 6.6666666667E-01 2.5000000000E-01 6.6666666667E-01 3.3333333333E-01 7.5000000000E-01 znucl 75.00000 ================================================================================ - Total cpu time (s,m,h): 133.6 2.23 0.037 - Total wall clock time (s,m,h): 133.6 2.23 0.037 - 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) 78.059 58.4 77.871 58.3 20056 - nonlop(apply) 15.963 11.9 16.157 12.1 20056 - projbd 14.145 10.6 14.196 10.6 31280 - fourwf(den) 5.391 4.0 5.362 4.0 2504 - cgwf-O(npw) 5.187 3.9 5.108 3.8 -1 - vtowfk(ssdiag) 3.971 3.0 3.934 2.9 -1 - nonlop(forces) 3.268 2.4 3.218 2.4 3680 - getghc-other 1.865 1.4 1.898 1.4 -1 - fourdp 0.932 0.7 0.920 0.7 266 - vtorho(4)-mkrho 0.795 0.6 0.795 0.6 20 - xc:pot/=fourdp 0.723 0.5 0.740 0.6 11 - 46 others 3.109 2.3 3.210 2.4 - subtotal 133.406 99.8 133.409 99.8 ================================================================================ Calculation completed. Delivered 0 WARNINGs and 0 COMMENTs to log file. +Overall time at end (sec) : cpu= 133.6 wall= 133.6