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.101a - output file -> gs_101a.out - root for input files -> osi - root for output files -> oso 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 = 5 ixc = 11 lmnmax = 4 lnmax = 4 mband = 60 mffmem = 1 P mgfft = 40 mkmem = 8 mpssoang= 4 mpw = 1149 mqgrid = 1201 natom = 2 nfft = 23040 nkpt = 8 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 1 occopt = 3 ================================================================================ P This job should need less than 15.617 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 8.418 Mbytes ; DEN or POT disk file : 0.178 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 5.1950460902E+00 5.1950460902E+00 8.1904509709E+00 Bohr amu 1.90200000E+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 2.07801844E+01 kptopt 1 kptrlatt 4 0 0 0 4 0 0 0 3 P mkmem 8 natom 2 nband 60 ngfft 24 24 40 nkpt 8 nstep 20 nsym 24 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 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-03 Hartree typat 1 1 wtk 0.04167 0.25000 0.12500 0.25000 0.02083 0.12500 0.06250 0.12500 xangst 1.3745500000E+00 7.9359681251E-01 1.0835500000E+00 1.3745500000E+00 -7.9359681251E-01 3.2506500000E+00 xcart 2.5975230451E+00 1.4996806293E+00 2.0476127427E+00 2.5975230451E+00 -1.4996806293E+00 6.1428382282E+00 xred 3.3333333333E-01 6.6666666667E-01 2.5000000000E-01 6.6666666667E-01 3.3333333333E-01 7.5000000000E-01 znucl 76.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 2.5975230 -4.4990419 0.0000000 G(1)= 0.1924911 -0.1111348 0.0000000 R(2)= 2.5975230 4.4990419 0.0000000 G(2)= 0.1924911 0.1111348 0.0000000 R(3)= 0.0000000 0.0000000 8.1904510 G(3)= 0.0000000 0.0000000 0.1220934 Unit cell volume ucvol= 1.9143320E+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)= 2.05252 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is os.optgga3.fhi - pspatm: opening atomic psp file os.optgga3.fhi OPIUM generated Os potential 76.00000 8.00000 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= 55.47231925 --- l ekb(1:nproj) --> 0 1.075000 1 27.550483 2 -4.153605 pspatm: atomic psp has been read and splines computed 1.77511422E+03 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 60 bands with npw= 1135 for ikpt= 1 P newkpt: treating 60 bands with npw= 1138 for ikpt= 2 P newkpt: treating 60 bands with npw= 1142 for ikpt= 3 P newkpt: treating 60 bands with npw= 1149 for ikpt= 4 P newkpt: treating 60 bands with npw= 567 for ikpt= 5 P newkpt: treating 60 bands with npw= 1146 for ikpt= 6 P newkpt: treating 60 bands with npw= 570 for ikpt= 7 P newkpt: treating 60 bands with npw= 1148 for ikpt= 8 setup2: Arith. and geom. avg. npw (full set) are 1143.417 1143.406 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -30.508241151186 -3.051E+01 3.291E-01 1.993E+02 0.000E+00 0.000E+00 ETOT 2 -30.586943467797 -7.870E-02 7.715E-02 8.890E+00 0.000E+00 0.000E+00 ETOT 3 -30.591350906522 -4.407E-03 2.327E-02 1.374E+00 0.000E+00 0.000E+00 ETOT 4 -30.591516415357 -1.655E-04 1.553E-02 4.127E-02 0.000E+00 0.000E+00 ETOT 5 -30.591529006005 -1.259E-05 5.502E-02 1.248E-03 0.000E+00 0.000E+00 ETOT 6 -30.591529451334 -4.453E-07 1.061E-02 9.043E-04 0.000E+00 0.000E+00 ETOT 7 -30.591529625907 -1.746E-07 1.513E-02 6.500E-05 0.000E+00 0.000E+00 ETOT 8 -30.591529640552 -1.464E-08 2.028E-03 1.366E-07 0.000E+00 0.000E+00 ETOT 9 -30.591529640556 -4.217E-12 2.594E-03 1.728E-07 0.000E+00 0.000E+00 ETOT 10 -30.591529640576 -2.009E-11 1.051E-03 4.758E-09 0.000E+00 0.000E+00 At SCF step 10, etot is converged : for the second time, diff in etot= 2.009E-11 < toldfe= 1.000E-10 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.18610304E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.18610304E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.74078982E-04 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 9.3228E-06; max= 1.0511E-03 0.0000 0.0000 0.1667 1 1.05106E-03 kpt; spin; max resid(k); each band: 7.72E-13 8.24E-13 2.92E-13 2.91E-13 5.88E-13 2.96E-13 2.95E-13 8.34E-13 1.31E-13 1.02E-13 6.41E-14 7.93E-14 7.73E-13 7.46E-13 5.84E-13 3.21E-13 3.90E-13 3.95E-13 5.19E-13 5.18E-13 6.78E-13 3.74E-13 3.72E-13 6.58E-13 6.46E-13 6.43E-13 5.46E-13 5.40E-13 7.66E-13 7.94E-13 7.94E-13 1.25E-12 4.93E-13 4.56E-13 4.54E-13 8.60E-13 4.88E-13 2.20E-13 2.35E-13 8.90E-13 4.63E-13 5.20E-13 1.12E-12 1.15E-12 8.10E-13 3.56E-12 1.57E-11 5.00E-11 1.37E-09 9.57E-09 4.09E-08 5.41E-08 1.50E-07 8.65E-07 1.68E-06 1.53E-06 7.44E-05 1.10E-04 1.05E-03 7.25E-05 0.2500 0.0000 0.1667 1 4.19505E-04 kpt; spin; max resid(k); each band: 7.65E-13 6.74E-13 4.80E-13 5.17E-13 5.48E-13 1.80E-13 4.81E-13 2.36E-13 2.06E-13 3.02E-13 6.70E-14 5.15E-13 6.30E-13 6.75E-13 6.44E-13 5.79E-13 5.43E-13 7.18E-13 8.11E-13 5.49E-13 6.96E-13 6.35E-13 4.44E-13 3.55E-13 8.92E-13 4.97E-13 3.19E-13 6.29E-13 7.11E-13 8.18E-13 3.46E-13 6.29E-13 5.71E-13 6.85E-13 5.26E-13 7.66E-13 6.16E-13 4.12E-13 5.73E-13 3.22E-13 9.01E-13 8.05E-13 3.20E-13 1.92E-12 1.08E-12 2.77E-12 9.86E-12 8.67E-12 9.27E-11 3.25E-10 2.09E-08 3.40E-10 9.45E-08 1.27E-06 6.47E-06 5.24E-07 7.01E-05 3.16E-05 2.23E-04 4.20E-04 0.5000 0.0000 0.1667 1 2.46031E-04 kpt; spin; max resid(k); each band: 4.83E-13 6.72E-13 4.36E-13 6.31E-13 1.53E-13 6.92E-13 8.34E-13 7.59E-14 6.79E-14 7.39E-14 4.28E-13 6.77E-13 6.69E-13 5.30E-13 4.93E-13 7.20E-13 5.63E-13 7.52E-13 5.84E-13 7.12E-13 6.97E-13 6.79E-13 2.52E-13 5.88E-13 1.45E-13 4.09E-13 4.18E-13 4.83E-13 5.60E-13 7.61E-13 4.97E-13 3.00E-13 5.81E-13 5.17E-13 5.65E-13 2.87E-13 4.44E-13 7.57E-13 3.27E-13 9.64E-13 7.41E-13 5.32E-13 6.55E-13 7.85E-13 3.46E-13 1.14E-12 7.00E-13 6.66E-13 1.68E-11 1.95E-11 9.75E-10 1.78E-09 1.64E-08 4.26E-09 3.53E-08 1.31E-06 8.00E-06 2.66E-06 1.31E-04 2.46E-04 0.2500 0.2500 0.1667 1 2.99123E-04 kpt; spin; max resid(k); each band: 6.48E-13 3.76E-13 7.25E-13 5.61E-13 4.58E-13 3.32E-13 5.96E-13 2.34E-13 1.00E-13 1.05E-13 3.19E-13 6.14E-13 5.82E-13 6.31E-13 7.66E-13 6.05E-13 5.91E-13 6.64E-13 7.49E-13 4.87E-13 7.98E-13 8.32E-13 4.85E-13 3.43E-13 3.92E-13 5.76E-13 4.55E-13 4.11E-13 5.26E-13 3.54E-13 4.70E-13 7.29E-13 7.84E-13 5.76E-13 6.00E-13 5.29E-13 5.70E-13 5.87E-13 3.75E-13 5.28E-13 2.76E-13 6.08E-13 5.02E-13 7.05E-13 5.50E-13 6.90E-13 9.08E-13 4.01E-13 3.24E-12 3.26E-12 2.98E-12 2.19E-11 1.59E-10 5.25E-11 5.63E-10 1.16E-10 3.31E-08 1.28E-08 2.59E-05 2.99E-04 0.0000 0.0000 0.5000 1 5.38163E-04 kpt; spin; max resid(k); each band: 9.03E-13 9.03E-13 6.72E-13 6.72E-13 2.88E-13 2.96E-13 2.86E-13 2.86E-13 6.48E-14 6.48E-14 9.03E-14 6.49E-14 7.22E-13 7.22E-13 9.68E-13 9.68E-13 4.33E-13 4.33E-13 4.33E-13 4.33E-13 8.66E-13 8.68E-13 5.54E-13 5.52E-13 5.54E-13 5.54E-13 4.63E-13 4.60E-13 6.85E-13 6.80E-13 6.82E-13 6.79E-13 8.98E-13 8.98E-13 2.56E-13 2.53E-13 2.53E-13 2.51E-13 7.32E-13 7.32E-13 2.90E-13 3.13E-13 2.88E-13 3.03E-13 8.02E-14 1.67E-13 4.48E-12 4.42E-11 7.75E-12 3.65E-10 4.24E-10 7.42E-10 5.51E-06 1.43E-05 3.69E-07 2.64E-06 1.38E-05 5.24E-05 2.74E-05 5.38E-04 0.2500 0.0000 0.5000 1 4.05617E-04 kpt; spin; max resid(k); each band: 7.30E-13 7.47E-13 5.01E-13 5.00E-13 6.40E-13 6.40E-13 2.15E-13 2.19E-13 1.12E-13 1.10E-13 2.71E-13 2.73E-13 5.34E-13 5.32E-13 7.28E-13 7.22E-13 5.87E-13 5.81E-13 9.01E-13 8.96E-13 6.94E-13 6.94E-13 3.56E-13 3.48E-13 5.76E-13 5.76E-13 5.70E-13 5.71E-13 6.03E-13 5.93E-13 5.76E-13 5.77E-13 8.32E-13 8.27E-13 4.11E-13 4.24E-13 6.04E-13 6.00E-13 6.81E-13 6.80E-13 6.08E-13 6.04E-13 3.71E-13 3.22E-13 8.84E-13 1.47E-12 6.83E-13 7.30E-13 2.68E-12 4.16E-12 1.40E-09 3.20E-09 1.10E-09 1.06E-08 6.09E-09 1.62E-08 2.35E-07 4.79E-06 2.55E-04 4.06E-04 0.5000 0.0000 0.5000 1 2.45331E-04 kpt; spin; max resid(k); each band: 5.35E-13 5.35E-13 5.00E-13 5.00E-13 1.44E-13 1.44E-13 9.55E-13 9.55E-13 4.63E-14 8.76E-14 6.35E-13 6.34E-13 5.24E-13 5.24E-13 6.03E-13 6.01E-13 6.19E-13 6.19E-13 7.44E-13 7.39E-13 6.86E-13 6.86E-13 2.29E-13 2.29E-13 4.80E-13 4.79E-13 8.41E-13 8.41E-13 3.34E-13 3.29E-13 3.73E-13 3.82E-13 4.40E-13 4.39E-13 5.83E-13 5.84E-13 6.28E-13 6.31E-13 2.13E-13 2.09E-13 5.37E-13 5.50E-13 4.73E-13 4.90E-13 7.66E-13 8.91E-13 1.14E-12 1.93E-12 5.13E-13 5.25E-13 2.55E-12 8.70E-12 6.27E-12 1.22E-11 9.88E-08 4.23E-07 5.72E-08 2.23E-07 2.08E-06 2.45E-04 0.2500 0.2500 0.5000 1 1.22153E-04 kpt; spin; max resid(k); each band: 5.26E-13 5.26E-13 5.32E-13 5.32E-13 6.56E-13 6.56E-13 3.04E-13 3.03E-13 1.85E-13 1.85E-13 5.29E-13 5.29E-13 5.06E-13 5.08E-13 8.54E-13 8.54E-13 5.90E-13 5.90E-13 7.35E-13 7.34E-13 6.75E-13 6.76E-13 4.94E-13 4.94E-13 7.01E-13 7.00E-13 5.32E-13 5.31E-13 3.89E-13 3.89E-13 3.21E-13 3.19E-13 5.44E-13 5.46E-13 5.22E-13 5.22E-13 6.03E-13 6.02E-13 6.03E-13 6.00E-13 3.64E-13 3.62E-13 4.27E-13 4.48E-13 6.75E-13 8.30E-13 1.07E-12 1.30E-12 6.89E-13 3.01E-12 5.17E-12 5.78E-11 6.17E-11 2.58E-09 2.77E-10 3.79E-10 5.58E-09 1.95E-07 4.63E-06 1.22E-04 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 1.37455000000000 0.79359681251460 1.08355000000000 2 1.37455000000000 -0.79359681251460 3.25065000000000 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= 5.195046090220 5.195046090220 8.190450970947 bohr = 2.749100000000 2.749100000000 4.334200000000 angstroms Fermi (or HOMO) energy (hartree) = 0.10917 Average Vxc (hartree)= -0.47458 Eigenvalues (hartree) for nkpt= 8 k points: kpt# 1, nband= 60, wtk= 0.04167, kpt= 0.0000 0.0000 0.1667 (reduced coord) -0.26716 -0.16103 0.00162 0.00162 0.00993 0.03107 0.03107 0.07603 0.07769 0.07769 0.17932 0.17932 0.49727 0.62069 0.74168 0.78943 0.84702 0.84702 0.99378 0.99378 1.02642 1.03398 1.03398 1.08453 1.29961 1.29961 1.32189 1.32189 1.39594 1.44630 1.44630 1.44665 1.52537 1.71121 1.71121 1.74217 1.75971 1.83915 1.83915 1.97979 2.07220 2.07220 2.12463 2.22024 2.24203 2.35010 2.35010 2.40722 2.49952 2.49952 2.62444 2.62444 2.64773 2.68758 2.68758 2.69168 2.82151 2.83648 2.84142 2.87372 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 1.99995 1.99995 1.97824 1.97279 1.97279 0.00014 0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 60, wtk= 0.25000, kpt= 0.2500 0.0000 0.1667 (reduced coord) -0.19526 -0.11194 -0.05986 -0.03830 -0.00329 0.02087 0.04398 0.08882 0.10230 0.10310 0.19766 0.31976 0.49406 0.63638 0.72234 0.72259 0.78867 0.84604 0.91449 0.95188 0.97878 0.98340 1.09697 1.21303 1.21596 1.32831 1.34403 1.38558 1.43852 1.47186 1.50604 1.53866 1.55771 1.59723 1.66678 1.72741 1.81337 1.88158 1.89373 1.98165 2.00429 2.06718 2.10403 2.11191 2.18208 2.25419 2.28988 2.31670 2.38781 2.46466 2.48944 2.49318 2.56363 2.61028 2.64634 2.67116 2.73928 2.74325 2.78692 2.79807 occupation numbers for kpt# 2 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99972 1.88197 1.43626 1.39093 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 3, nband= 60, wtk= 0.12500, kpt= 0.5000 0.0000 0.1667 (reduced coord) -0.15557 -0.13722 -0.08629 -0.04774 -0.00217 0.04485 0.08390 0.18180 0.20069 0.21147 0.25757 0.31433 0.44990 0.49378 0.57132 0.62874 0.65497 0.80803 0.81824 0.94730 1.15780 1.18854 1.23083 1.23723 1.25773 1.30984 1.37629 1.42434 1.47258 1.50397 1.54920 1.57075 1.57229 1.59662 1.71323 1.72291 1.73335 1.77289 1.88883 1.90080 1.91637 1.97461 2.00747 2.13016 2.15521 2.16390 2.16518 2.19105 2.41023 2.41094 2.45279 2.50892 2.53635 2.54677 2.60515 2.64925 2.65985 2.69804 2.74081 2.75330 occupation numbers for kpt# 3 2.00000 2.00000 2.00000 2.00000 2.00000 1.99968 1.93775 0.00010 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 4, nband= 60, wtk= 0.25000, kpt= 0.2500 0.2500 0.1667 (reduced coord) -0.11127 -0.10977 -0.07192 -0.06858 -0.00675 0.00565 0.04129 0.12887 0.16871 0.20325 0.26756 0.40005 0.44144 0.47460 0.61285 0.67900 0.70027 0.80242 0.80704 0.97472 1.09735 1.11942 1.15001 1.21393 1.30528 1.34553 1.34907 1.42344 1.42633 1.51192 1.52059 1.52636 1.60086 1.70171 1.72153 1.74327 1.84307 1.85735 1.89793 1.92487 1.95649 2.04249 2.04374 2.09579 2.09926 2.13839 2.18132 2.19379 2.26339 2.37566 2.37862 2.38857 2.45057 2.45842 2.51340 2.54054 2.62424 2.62744 2.75230 2.79875 occupation numbers for kpt# 4 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99981 0.12831 0.00061 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 5, nband= 60, wtk= 0.02083, kpt= 0.0000 0.0000 0.5000 (reduced coord) -0.19138 -0.19138 -0.01357 -0.01357 0.00082 0.00082 0.00082 0.00082 0.14970 0.14970 0.14970 0.14970 0.62851 0.62851 0.74487 0.74487 0.84932 0.84932 0.84932 0.84932 1.10388 1.10388 1.22029 1.22029 1.22029 1.22029 1.31271 1.31271 1.40896 1.40896 1.40896 1.40896 1.61703 1.61703 1.77315 1.77315 1.77315 1.77315 1.81468 1.81468 2.19888 2.19888 2.19888 2.19888 2.30217 2.30217 2.44660 2.44660 2.54158 2.54158 2.54158 2.54158 2.72844 2.72845 2.72927 2.72927 2.72928 2.72933 2.76219 2.76284 occupation numbers for kpt# 5 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00803 0.00803 0.00803 0.00803 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 6, nband= 60, wtk= 0.12500, kpt= 0.2500 0.0000 0.5000 (reduced coord) -0.14137 -0.14137 -0.05740 -0.05740 0.00402 0.00402 0.05020 0.05020 0.14936 0.14936 0.18180 0.18180 0.63784 0.63784 0.73080 0.73080 0.83679 0.83679 0.84686 0.84686 1.06316 1.06316 1.14409 1.14409 1.20150 1.20150 1.38320 1.38320 1.44739 1.44739 1.50797 1.50797 1.67806 1.67806 1.69310 1.69310 1.75772 1.75772 1.90631 1.90631 2.08325 2.08325 2.13466 2.13466 2.21587 2.21587 2.27420 2.27420 2.39743 2.39743 2.56438 2.56438 2.60736 2.60736 2.60780 2.60780 2.70650 2.70651 2.82734 2.82985 occupation numbers for kpt# 6 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99935 1.99935 0.00841 0.00841 0.00010 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 7, nband= 60, wtk= 0.06250, kpt= 0.5000 0.0000 0.5000 (reduced coord) -0.15191 -0.15191 -0.07467 -0.07467 0.07273 0.07273 0.10806 0.10806 0.20433 0.20433 0.23670 0.23670 0.44701 0.44701 0.72188 0.72188 0.72273 0.72273 0.86661 0.86661 1.13362 1.13362 1.18822 1.18822 1.28391 1.28391 1.42155 1.42155 1.45605 1.45605 1.58699 1.58699 1.70988 1.70988 1.74788 1.74788 1.76558 1.76558 1.86302 1.86302 1.87529 1.87529 1.97415 1.97415 2.13619 2.13619 2.23289 2.23289 2.33001 2.33001 2.39820 2.39820 2.49632 2.49632 2.68915 2.68916 2.71237 2.71237 2.79960 2.80006 occupation numbers for kpt# 7 2.00000 2.00000 2.00000 2.00000 1.98604 1.98604 1.07558 1.07558 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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= 60, wtk= 0.12500, kpt= 0.2500 0.2500 0.5000 (reduced coord) -0.11573 -0.11573 -0.04571 -0.04571 -0.01115 -0.01115 0.05733 0.05733 0.19950 0.19950 0.29361 0.29361 0.51934 0.51934 0.61591 0.61591 0.76002 0.76002 0.96629 0.96629 1.04618 1.04618 1.14424 1.14424 1.32591 1.32591 1.39520 1.39520 1.42404 1.42404 1.63369 1.63369 1.67258 1.67258 1.75086 1.75086 1.78643 1.78643 1.91035 1.91035 1.97410 1.97410 2.02174 2.02174 2.13287 2.13287 2.17263 2.17263 2.24407 2.24407 2.41070 2.41070 2.51133 2.51133 2.53109 2.53109 2.64123 2.64123 2.77147 2.77177 occupation numbers for kpt# 8 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99827 1.99827 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ,Min el dens= 6.1657E-05 el/bohr^3 at reduced coord. 0.3333 0.6667 0.2500 , next min= 6.1657E-05 el/bohr^3 at reduced coord. 0.6667 0.3333 0.7500 ,Max el dens= 2.1838E-01 el/bohr^3 at reduced coord. 0.8750 0.4583 0.8000 , next max= 2.1838E-01 el/bohr^3 at reduced coord. 0.5833 0.4583 0.8000 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 2.40315625518684E+01 Hartree energy = 9.21083052009878E-01 XC energy =-6.35948064772690E+00 Ewald energy =-4.04011920446374E+01 PspCore energy = 9.27276055726034E+00 Loc. psp. energy=-1.86746819608359E+00 NL psp energy=-1.61807307050151E+01 >>>>> Internal E=-3.05834654323243E+01 -kT*entropy =-8.06420825198373E-03 >>>>>>>>> Etotal=-3.05915296405763E+01 Other information on the energy : Total energy(eV)=-8.32437875492869E+02 ; Band energy (Ha)= -4.7064494839E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.18610304E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.18610304E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.74078982E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.7051E+00 GPa] - sigma(1 1)= 1.52580399E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.52580399E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 8.06368098E+00 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 5.1950460902E+00 5.1950460902E+00 8.1904509709E+00 Bohr amu 1.90200000E+02 ecut 2.50000000E+01 Hartree etotal -3.0591529641E+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 2.07801844E+01 kptopt 1 kptrlatt 4 0 0 0 4 0 0 0 3 P mkmem 8 natom 2 nband 60 ngfft 24 24 40 nkpt 8 nstep 20 nsym 24 ntypat 1 occ 2.000000 2.000000 1.999999 1.999999 1.999997 1.999951 1.999951 1.978241 1.972792 1.972792 0.000143 0.000143 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 1.999999 1.999999 1.999345 1.999345 0.008409 0.008409 0.000102 0.000102 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 1.986044 1.986044 1.075576 1.075576 0.000005 0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 1.998273 1.998273 0.000009 0.000009 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 194 strten 5.1861030428E-05 5.1861030428E-05 2.7407898157E-04 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-03 Hartree typat 1 1 wtk 0.04167 0.25000 0.12500 0.25000 0.02083 0.12500 0.06250 0.12500 xangst 1.3745500000E+00 7.9359681251E-01 1.0835500000E+00 1.3745500000E+00 -7.9359681251E-01 3.2506500000E+00 xcart 2.5975230451E+00 1.4996806293E+00 2.0476127427E+00 2.5975230451E+00 -1.4996806293E+00 6.1428382282E+00 xred 3.3333333333E-01 6.6666666667E-01 2.5000000000E-01 6.6666666667E-01 3.3333333333E-01 7.5000000000E-01 znucl 76.00000 ================================================================================ - Total cpu time (s,m,h): 218.7 3.65 0.061 - Total wall clock time (s,m,h): 218.8 3.65 0.061 - 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) 111.266 50.9 111.134 50.8 28459 - projbd 50.709 23.2 50.863 23.2 45398 - nonlop(apply) 22.193 10.1 22.293 10.2 28459 - vtowfk(ssdiag) 13.199 6.0 13.208 6.0 -1 - cgwf-O(npw) 7.803 3.6 7.634 3.5 -1 - nonlop(forces) 4.115 1.9 4.103 1.9 4800 - getghc-other 2.607 1.2 2.705 1.2 -1 - fourwf(den) 1.984 0.9 2.002 0.9 950 - 49 others 4.684 2.1 4.665 2.1 - subtotal 218.561 99.9 218.607 99.9 ================================================================================ Calculation completed. Delivered 0 WARNINGs and 0 COMMENTs to log file. +Overall time at end (sec) : cpu= 218.7 wall= 218.8