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 : Wed 27 Apr 2005. - input file -> gs.098 - output file -> gs_098.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 = 40 mkmem = 8 mpssoang= 4 mpw = 1092 mqgrid = 1201 natom = 2 nfft = 23040 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 9.854 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 2.668 Mbytes ; DEN or POT disk file : 0.178 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 5.0852530024E+00 5.0852530024E+00 8.0332257573E+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 2.03410120E+01 kptopt 1 kptrlatt 4 0 0 0 4 0 0 0 3 P mkmem 8 natom 2 nband 20 ngfft 24 24 40 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 1.3455000000E+00 7.7682478719E-01 1.0627500000E+00 1.3455000000E+00 -7.7682478719E-01 3.1882500000E+00 xcart 2.5426265012E+00 1.4679860949E+00 2.0083064393E+00 2.5426265012E+00 -1.4679860949E+00 6.0249193180E+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)= 2.5426265 -4.4039583 0.0000000 G(1)= 0.1966470 -0.1135342 0.0000000 R(2)= 2.5426265 4.4039583 0.0000000 G(2)= 0.1966470 0.1135342 0.0000000 R(3)= 0.0000000 0.0000000 8.0332258 G(3)= 0.0000000 0.0000000 0.1244830 Unit cell volume ucvol= 1.7990604E+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)= 2.09683 --- 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 50427 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= 43.12093382 --- l ekb(1:nproj) --> 0 1.525000 1 10.803360 2 -5.804669 pspatm: atomic psp has been read and splines computed 1.37986988E+03 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 20 bands with npw= 1092 for ikpt= 1 P newkpt: treating 20 bands with npw= 1074 for ikpt= 2 P newkpt: treating 20 bands with npw= 1072 for ikpt= 3 P newkpt: treating 20 bands with npw= 1067 for ikpt= 4 P newkpt: treating 20 bands with npw= 519 for ikpt= 5 P newkpt: treating 20 bands with npw= 1080 for ikpt= 6 P newkpt: treating 20 bands with npw= 534 for ikpt= 7 P newkpt: treating 20 bands with npw= 1078 for ikpt= 8 setup2: Arith. and geom. avg. npw (full set) are 1072.875 1072.847 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -32.386130642405 -3.239E+01 3.568E-01 9.253E+02 0.000E+00 0.000E+00 ETOT 2 -32.780476638498 -3.943E-01 1.340E-02 1.419E+02 0.000E+00 0.000E+00 ETOT 3 -32.859062771815 -7.859E-02 3.776E-03 5.657E+00 0.000E+00 0.000E+00 ETOT 4 -32.859161037997 -9.827E-05 2.237E-03 3.117E+00 0.000E+00 0.000E+00 ETOT 5 -32.859541216423 -3.802E-04 1.348E-03 1.855E+00 0.000E+00 0.000E+00 ETOT 6 -32.859131601127 4.096E-04 2.704E-03 3.303E+00 0.000E+00 0.000E+00 ETOT 7 -32.859827055295 -6.955E-04 2.764E-03 9.921E-02 0.000E+00 0.000E+00 ETOT 8 -32.859855614938 -2.856E-05 6.074E-03 4.953E-02 0.000E+00 0.000E+00 ETOT 9 -32.859864691163 -9.076E-06 4.965E-03 1.503E-02 0.000E+00 0.000E+00 ETOT 10 -32.859863767521 9.236E-07 6.950E-03 1.340E-02 0.000E+00 0.000E+00 ETOT 11 -32.859866140742 -2.373E-06 3.735E-03 2.278E-03 0.000E+00 0.000E+00 ETOT 12 -32.859866364129 -2.234E-07 3.595E-03 4.123E-04 0.000E+00 0.000E+00 ETOT 13 -32.859866396996 -3.287E-08 1.520E-03 1.558E-04 0.000E+00 0.000E+00 ETOT 14 -32.859866391291 5.705E-09 1.234E-03 1.400E-04 0.000E+00 0.000E+00 ETOT 15 -32.859866419756 -2.846E-08 4.810E-04 4.172E-05 0.000E+00 0.000E+00 ETOT 16 -32.859866421846 -2.091E-09 3.668E-04 9.573E-06 0.000E+00 0.000E+00 ETOT 17 -32.859866422187 -3.410E-10 1.404E-04 2.551E-06 0.000E+00 0.000E+00 ETOT 18 -32.859866422335 -1.479E-10 1.044E-04 3.369E-06 0.000E+00 0.000E+00 ETOT 19 -32.859866422389 -5.387E-11 4.005E-05 9.689E-07 0.000E+00 0.000E+00 ETOT 20 -32.859866422437 -4.781E-11 2.941E-05 2.842E-08 0.000E+00 0.000E+00 At SCF step 20, etot is converged : for the second time, diff in etot= 4.781E-11 < toldfe= 1.000E-10 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.44319112E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.44319112E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.67276131E-04 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 2.0372E-07; max= 2.9412E-05 0.0000 0.0000 0.1667 1 2.94124E-05 kpt; spin; max resid(k); each band: 5.34E-14 2.37E-13 1.91E-13 1.90E-13 3.48E-13 1.13E-13 1.13E-13 1.43E-13 1.42E-13 9.14E-14 1.13E-13 1.13E-13 2.84E-13 3.39E-13 3.38E-13 2.01E-13 1.42E-13 1.33E-13 1.02E-08 2.94E-05 0.2500 0.0000 0.1667 1 3.17222E-06 kpt; spin; max resid(k); each band: 1.34E-13 2.16E-13 1.83E-13 1.78E-13 2.98E-13 1.10E-13 2.79E-13 1.68E-13 1.23E-13 2.16E-13 1.19E-13 2.88E-13 3.36E-13 3.76E-13 2.39E-13 1.29E-13 4.00E-13 8.13E-13 4.71E-11 3.17E-06 0.5000 0.0000 0.1667 1 5.77942E-12 kpt; spin; max resid(k); each band: 2.00E-13 1.68E-13 2.70E-13 2.20E-13 1.18E-13 2.61E-13 2.31E-13 1.18E-13 1.79E-13 2.23E-13 2.14E-13 2.83E-13 3.97E-13 3.01E-13 8.05E-14 7.23E-14 2.06E-13 2.91E-13 1.83E-13 5.78E-12 0.2500 0.2500 0.1667 1 1.25374E-12 kpt; spin; max resid(k); each band: 1.24E-13 2.20E-13 1.35E-13 2.24E-13 2.09E-13 2.34E-13 3.86E-13 1.71E-13 1.26E-13 2.01E-13 2.76E-13 1.90E-13 2.44E-13 2.52E-13 2.79E-13 1.75E-13 2.92E-13 2.64E-13 6.49E-13 1.25E-12 0.0000 0.0000 0.5000 1 3.20429E-13 kpt; spin; max resid(k); each band: 1.85E-13 1.21E-13 3.20E-13 1.11E-13 1.17E-13 1.17E-13 7.33E-14 7.33E-14 8.52E-14 8.52E-14 9.90E-14 9.90E-14 1.17E-13 2.46E-13 3.08E-13 1.52E-13 1.79E-13 1.80E-13 1.08E-13 1.08E-13 0.2500 0.0000 0.5000 1 6.91560E-13 kpt; spin; max resid(k); each band: 1.44E-13 2.35E-13 1.96E-13 1.09E-13 3.42E-13 1.24E-13 1.31E-13 1.70E-13 1.76E-13 1.75E-13 2.87E-13 1.49E-13 3.52E-13 3.34E-13 2.73E-13 2.60E-13 2.06E-13 1.98E-13 6.92E-13 6.81E-13 0.5000 0.0000 0.5000 1 4.02852E-12 kpt; spin; max resid(k); each band: 2.05E-13 2.65E-13 2.50E-13 1.79E-13 7.91E-14 3.39E-14 2.44E-13 1.42E-13 8.04E-14 1.05E-13 2.09E-13 2.29E-13 3.35E-13 2.94E-13 6.65E-14 2.06E-13 9.64E-14 1.80E-13 4.03E-12 3.56E-12 0.2500 0.2500 0.5000 1 1.19109E-11 kpt; spin; max resid(k); each band: 2.68E-13 1.41E-13 2.89E-13 2.54E-13 1.82E-13 1.10E-13 2.21E-13 1.87E-13 1.59E-13 1.36E-13 3.22E-13 2.54E-13 3.07E-13 3.48E-13 3.39E-13 2.63E-13 2.65E-13 2.05E-13 1.19E-11 1.05E-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 1.34550000000000 0.77682478719464 1.06275000000000 2 1.34550000000000 -0.77682478719464 3.18825000000000 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= 5.085253002358 5.085253002358 8.033225757348 bohr = 2.691000000000 2.691000000000 4.251000000000 angstroms Fermi (or HOMO) energy (hartree) = 0.15084 Average Vxc (hartree)= -0.47216 Eigenvalues (hartree) for nkpt= 8 k points: kpt# 1, nband= 20, wtk= 0.04167, kpt= 0.0000 0.0000 0.1667 (reduced coord) -0.13046 -0.07404 0.05099 0.05099 0.05550 0.07649 0.07649 0.11504 0.11504 0.16821 0.19802 0.19802 0.58352 0.71467 0.82562 0.87302 0.93421 0.93421 1.05107 1.05111 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 1.99992 1.99992 1.98480 1.98480 0.17201 0.00326 0.00326 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) -0.07224 -0.04048 0.00679 0.02106 0.05123 0.06707 0.09946 0.12742 0.13717 0.13882 0.21181 0.37012 0.58916 0.68668 0.79291 0.79386 0.84704 0.92400 0.98748 1.03890 occupation numbers for kpt# 2 2.00000 2.00000 2.00000 2.00000 2.00000 1.99998 1.99816 1.92067 1.73053 1.67395 0.00050 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) -0.07672 -0.07165 -0.01685 0.01980 0.04689 0.09452 0.14880 0.20081 0.21568 0.22401 0.28875 0.37462 0.56217 0.57689 0.66169 0.71288 0.74718 0.84663 0.90685 1.00578 occupation numbers for kpt# 3 2.00000 2.00000 2.00000 2.00000 2.00000 1.99906 1.13825 0.00223 0.00030 0.00010 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) -0.04741 -0.02433 -0.00715 -0.00714 0.05653 0.06154 0.09248 0.15745 0.19002 0.21827 0.30720 0.47315 0.55289 0.55979 0.66517 0.73842 0.75221 0.86596 0.87061 1.06365 occupation numbers for kpt# 4 2.00000 2.00000 2.00000 2.00000 1.99999 1.99999 1.99929 0.57856 0.00964 0.00021 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) -0.06994 -0.06994 0.04980 0.04980 0.05019 0.05019 0.05019 0.05019 0.17396 0.17396 0.17396 0.17396 0.71300 0.71300 0.81475 0.81475 0.93770 0.93770 0.93770 0.93770 occupation numbers for kpt# 5 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.08253 0.08253 0.08253 0.08253 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) -0.04244 -0.04244 0.00437 0.00437 0.06766 0.06766 0.09384 0.09384 0.17449 0.17449 0.21866 0.21866 0.73018 0.73018 0.77727 0.77727 0.89764 0.89764 0.90891 0.90891 occupation numbers for kpt# 6 2.00000 2.00000 2.00000 2.00000 1.99998 1.99998 1.99914 1.99914 0.07705 0.07705 0.00020 0.00020 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) -0.07406 -0.07406 -0.01688 -0.01688 0.11268 0.11268 0.17051 0.17051 0.21857 0.21857 0.28429 0.28429 0.54828 0.54828 0.78541 0.78541 0.79688 0.79688 0.94576 0.94576 occupation numbers for kpt# 7 2.00000 2.00000 2.00000 2.00000 1.98894 1.98894 0.12876 0.12876 0.00020 0.00020 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) -0.04259 -0.04259 0.01578 0.01578 0.05229 0.05229 0.10191 0.10191 0.21510 0.21510 0.34765 0.34765 0.63277 0.63277 0.65158 0.65158 0.83215 0.83215 1.02916 1.02916 occupation numbers for kpt# 8 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99744 1.99744 0.00032 0.00032 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ,Min el dens= 6.5616E-05 el/bohr^3 at reduced coord. 0.3333 0.6667 0.2500 , next min= 6.5616E-05 el/bohr^3 at reduced coord. 0.6667 0.3333 0.7500 ,Max el dens= 3.1891E-01 el/bohr^3 at reduced coord. 0.8750 0.5000 0.7500 , next max= 3.1891E-01 el/bohr^3 at reduced coord. 0.6250 0.5000 0.7500 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 3.06125303713824E+01 Hartree energy = 1.85516826355794E+00 XC energy =-6.79121008568862E+00 Ewald energy =-4.12470426183203E+01 PspCore energy = 7.66994768972474E+00 Loc. psp. energy=-3.00546651953721E+00 NL psp energy=-2.19448118635410E+01 >>>>> Internal E=-3.28508847624221E+01 -kT*entropy =-8.98166001495326E-03 >>>>>>>>> Etotal=-3.28598664224370E+01 Other information on the energy : Total energy(eV)=-8.94162459839574E+02 ; Band energy (Ha)= 5.2449401240E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.44319112E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.44319112E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.67276131E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.1902E+00 GPa] - sigma(1 1)= -4.24601433E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -4.24601433E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 4.92143304E+00 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 5.0852530024E+00 5.0852530024E+00 8.0332257573E+00 Bohr amu 1.01070000E+02 ecut 2.50000000E+01 Hartree etotal -3.2859866422E+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 2.03410120E+01 kptopt 1 kptrlatt 4 0 0 0 4 0 0 0 3 P mkmem 8 natom 2 nband 20 ngfft 24 24 40 nkpt 8 nstep 20 nsym 12 ntypat 1 occ 2.000000 2.000000 1.999997 1.999997 1.999995 1.999919 1.999919 1.984797 1.984797 0.172011 0.003257 0.003257 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 1.999997 1.999978 1.998161 1.920668 1.730530 1.673948 0.000499 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 1.999061 1.138248 0.002229 0.000295 0.000095 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 1.999995 1.999989 1.999288 0.578564 0.009639 0.000207 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 1.999998 1.999998 1.999998 1.999998 1.999998 1.999998 0.082535 0.082535 0.082533 0.082533 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 1.999976 1.999976 1.999144 1.999144 0.077054 0.077054 0.000197 0.000197 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 1.988941 1.988941 0.128759 0.128757 0.000199 0.000199 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 1.999997 1.999997 1.997436 1.997436 0.000319 0.000319 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 -1.4431911243E-04 -1.4431911243E-04 1.6727613089E-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 1.3455000000E+00 7.7682478719E-01 1.0627500000E+00 1.3455000000E+00 -7.7682478719E-01 3.1882500000E+00 xcart 2.5426265012E+00 1.4679860949E+00 2.0083064393E+00 2.5426265012E+00 -1.4679860949E+00 6.0249193180E+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): 96.3 1.61 0.027 - Total wall clock time (s,m,h): 96.3 1.61 0.027 - 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) 58.840 61.1 58.921 61.2 17563 - nonlop(apply) 11.422 11.9 11.422 11.9 17563 - projbd 8.816 9.2 8.859 9.2 28086 - cgwf-O(npw) 3.713 3.9 3.695 3.8 -1 - fourwf(den) 3.379 3.5 3.387 3.5 1874 - vtowfk(ssdiag) 2.264 2.4 2.246 2.3 -1 - nonlop(forces) 2.176 2.3 2.174 2.3 3200 - getghc-other 1.441 1.5 1.335 1.4 -1 - fourdp 0.887 0.9 0.867 0.9 269 - xc:pot/=fourdp 0.680 0.7 0.685 0.7 21 - 47 others 2.480 2.6 2.496 2.6 - subtotal 96.098 99.8 96.087 99.8 ================================================================================ Calculation completed. Delivered 0 WARNINGs and 0 COMMENTs to log file. +Overall time at end (sec) : cpu= 96.3 wall= 96.3