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 : Sun 13 Feb 2005. - input file -> kf.in - output file -> kf.out - root for input files -> kfxi - root for output files -> kfxo Symmetries : space group Fm -3 m (#225); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need of the present run intxc = 0 ionmov = 0 iscf = 5 ixc = 11 lmnmax = 3 lnmax = 3 mband = 10 mffmem = 1 P mgfft = 32 mkmem = 10 mpssoang= 3 mpw = 1518 mqgrid = 1201 natom = 2 nfft = 32768 nkpt = 10 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 2 occopt = 3 ================================================================================ P This job should need less than 12.157 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 2.318 Mbytes ; DEN or POT disk file : 0.252 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 5.0181677249E+00 5.0181677249E+00 5.0181677249E+00 Bohr amu 3.90983000E+01 1.89984032E+01 ecut 2.50000000E+01 Hartree ixc 11 kpt -1.25000000E-01 -2.50000000E-01 0.00000000E+00 -1.25000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 -3.75000000E-01 0.00000000E+00 -1.25000000E-01 -3.75000000E-01 1.25000000E-01 -1.25000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.75000000E-01 0.00000000E+00 -3.75000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 1.25000000E-01 -1.25000000E-01 0.00000000E+00 0.00000000E+00 -3.75000000E-01 0.00000000E+00 0.00000000E+00 kptrlen 4.01453418E+01 kptopt 1 kptrlatt 4 -4 4 -4 4 4 -4 -4 4 P mkmem 10 natom 2 nband 10 ngfft 32 32 32 nkpt 10 nstep 20 nsym 48 ntypat 2 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 occopt 3 rprim 0.0000000000E+00 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 0.0000000000E+00 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 0.0000000000E+00 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 225 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0 0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1 0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1 0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 -1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0 toldfe 1.00000000E-06 Hartree tsmear 1.83746623E-03 Hartree typat 1 2 wtk 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375 0.09375 0.18750 0.03125 0.03125 xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.6555000000E+00 2.6555000000E+00 2.6555000000E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.0181677249E+00 5.0181677249E+00 5.0181677249E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 znucl 19.00000 9.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.0181677 5.0181677 G(1)= -0.0996380 0.0996380 0.0996380 R(2)= 5.0181677 0.0000000 5.0181677 G(2)= 0.0996380 -0.0996380 0.0996380 R(3)= 5.0181677 5.0181677 0.0000000 G(3)= 0.0996380 0.0996380 -0.0996380 Unit cell volume ucvol= 2.5273507E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 32 ecut(hartree)= 25.000 => boxcut(ratio)= 2.00334 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is k.ggaopt3a.fhi - pspatm: opening atomic psp file k.ggaopt3a.fhi OPIUM generated K potential 19.00000 9.00000 50213 znucl, zion, pspdat 6 11 2 0 1121 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg 1.013085 amesh (Hamman grid) pspatm: epsatm= 23.89863338 --- l ekb(1:nproj) --> 1 -4.623988 2 -6.483124 pspatm: atomic psp has been read and splines computed - pspini: atom type 2 psp file is f.ggaopt1.fhi - pspatm: opening atomic psp file f.ggaopt1.fhi OPIUM generated F potential 9.00000 7.00000 50213 znucl, zion, pspdat 6 11 1 0 1101 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg 1.013085 amesh (Hamman grid) pspatm: epsatm= 7.55339910 --- l ekb(1:nproj) --> 1 -2.783925 pspatm: atomic psp has been read and splines computed 5.03232520E+02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 10 bands with npw= 1499 for ikpt= 1 P newkpt: treating 10 bands with npw= 1507 for ikpt= 2 P newkpt: treating 10 bands with npw= 1511 for ikpt= 3 P newkpt: treating 10 bands with npw= 1509 for ikpt= 4 P newkpt: treating 10 bands with npw= 1512 for ikpt= 5 P newkpt: treating 10 bands with npw= 1511 for ikpt= 6 P newkpt: treating 10 bands with npw= 1518 for ikpt= 7 P newkpt: treating 10 bands with npw= 1514 for ikpt= 8 P newkpt: treating 10 bands with npw= 1486 for ikpt= 9 P newkpt: treating 10 bands with npw= 1504 for ikpt= 10 setup2: Arith. and geom. avg. npw (full set) are 1509.438 1509.424 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -49.985432279216 -4.999E+01 8.714E-02 3.703E+03 0.000E+00 0.000E+00 ETOT 2 -50.816441033045 -8.310E-01 1.532E-02 2.565E+03 0.000E+00 0.000E+00 ETOT 3 -51.598769404885 -7.823E-01 1.582E-02 2.493E+02 0.000E+00 0.000E+00 ETOT 4 -51.673617035046 -7.485E-02 3.972E-03 5.011E+01 0.000E+00 0.000E+00 ETOT 5 -51.678412266884 -4.795E-03 9.673E-04 6.293E+00 0.000E+00 0.000E+00 ETOT 6 -51.678279117412 1.331E-04 2.952E-04 7.530E+00 0.000E+00 0.000E+00 ETOT 7 -51.681346878084 -3.068E-03 1.578E-04 1.476E-01 0.000E+00 0.000E+00 ETOT 8 -51.681360680047 -1.380E-05 2.141E-05 4.000E-02 0.000E+00 0.000E+00 ETOT 9 -51.681362419583 -1.740E-06 1.539E-05 6.214E-03 0.000E+00 0.000E+00 ETOT 10 -51.681362391746 2.784E-08 1.018E-05 1.707E-03 0.000E+00 0.000E+00 ETOT 11 -51.681362451840 -6.009E-08 5.522E-06 2.784E-03 0.000E+00 0.000E+00 At SCF step 11, etot is converged : for the second time, diff in etot= 6.009E-08 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.94983822E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.94983822E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.94983822E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 6.0958E-08; max= 5.5224E-06 -0.1250 -0.2500 0.0000 1 3.22113E-09 kpt; spin; max resid(k); each band: 1.78E-10 3.06E-10 1.89E-10 1.78E-10 9.48E-11 6.43E-11 1.81E-10 1.92E-10 4.04E-10 3.22E-09 -0.1250 0.5000 0.0000 1 2.52113E-09 kpt; spin; max resid(k); each band: 5.90E-11 2.10E-10 3.53E-10 1.11E-10 6.00E-11 1.71E-10 1.37E-10 1.07E-10 2.04E-09 2.52E-09 -0.2500 -0.3750 0.0000 1 1.09815E-09 kpt; spin; max resid(k); each band: 1.01E-10 2.53E-10 3.41E-10 2.58E-10 2.53E-10 2.81E-10 2.73E-10 2.77E-10 9.68E-10 1.10E-09 -0.1250 -0.3750 0.1250 1 1.87526E-09 kpt; spin; max resid(k); each band: 7.03E-11 1.87E-10 3.48E-10 3.02E-10 6.31E-11 1.96E-10 1.23E-10 3.42E-10 1.16E-09 1.88E-09 -0.1250 0.2500 0.0000 1 5.75527E-09 kpt; spin; max resid(k); each band: 1.32E-10 2.71E-10 2.51E-10 1.72E-10 9.42E-12 8.59E-11 4.67E-11 2.52E-10 4.77E-10 5.76E-09 -0.2500 0.3750 0.0000 1 2.32978E-08 kpt; spin; max resid(k); each band: 3.82E-11 8.94E-11 5.16E-10 2.15E-10 9.52E-11 1.84E-10 1.41E-10 4.36E-10 3.31E-09 2.33E-08 -0.3750 0.5000 0.0000 1 7.70056E-09 kpt; spin; max resid(k); each band: 4.28E-11 2.41E-10 6.38E-10 3.30E-10 3.04E-10 5.82E-10 3.37E-10 3.42E-10 7.30E-10 7.70E-09 -0.2500 0.5000 0.1250 1 4.91997E-07 kpt; spin; max resid(k); each band: 2.61E-11 7.36E-11 6.02E-10 4.26E-10 8.55E-11 1.66E-10 4.82E-10 4.16E-10 4.24E-09 4.92E-07 -0.1250 0.0000 0.0000 1 5.52244E-06 kpt; spin; max resid(k); each band: 2.35E-10 3.38E-10 1.71E-10 1.30E-10 1.30E-10 1.47E-10 1.40E-10 1.37E-10 4.61E-10 5.52E-06 -0.3750 0.0000 0.0000 1 4.45027E-09 kpt; spin; max resid(k); each band: 9.83E-11 2.90E-10 3.05E-10 2.48E-11 2.44E-11 1.05E-10 6.55E-11 5.45E-11 9.70E-10 4.45E-09 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.500000000000 0.500000000000 0.500000000000 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 0.00000000000000 0.00000000000000 0.00000000000000 2 2.65550000000000 2.65550000000000 2.65550000000000 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= 5.018167724920 5.018167724920 5.018167724920 bohr = 2.655500000000 2.655500000000 2.655500000000 angstroms Fermi (or HOMO) energy (hartree) = -0.00849 Average Vxc (hartree)= -0.31176 Eigenvalues (hartree) for nkpt= 10 k points: kpt# 1, nband= 10, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord) -1.00498 -0.73946 -0.40734 -0.40520 -0.40429 -0.07712 -0.06508 -0.06400 0.22056 0.29981 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 kpt# 2, nband= 10, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord) -1.00272 -0.74136 -0.41381 -0.40668 -0.40538 -0.08627 -0.07308 -0.07249 0.28002 0.32106 occupation numbers for kpt# 2 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 kpt# 3, nband= 10, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord) -1.00326 -0.73981 -0.41379 -0.40856 -0.40810 -0.07841 -0.06574 -0.06460 0.26777 0.27227 occupation numbers for kpt# 3 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 kpt# 4, nband= 10, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord) -1.00281 -0.74061 -0.41352 -0.41068 -0.40544 -0.08166 -0.07224 -0.06679 0.28191 0.29710 occupation numbers for kpt# 4 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 kpt# 5, nband= 10, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord) -1.00404 -0.74036 -0.40980 -0.40679 -0.40334 -0.08177 -0.07160 -0.06575 0.24887 0.30504 occupation numbers for kpt# 5 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 kpt# 6, nband= 10, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord) -1.00230 -0.74070 -0.41625 -0.41108 -0.40629 -0.08121 -0.07204 -0.06830 0.28714 0.31677 occupation numbers for kpt# 6 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 kpt# 7, nband= 10, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord) -1.00212 -0.73930 -0.42216 -0.41104 -0.41015 -0.07007 -0.06583 -0.06452 0.25258 0.31794 occupation numbers for kpt# 7 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 kpt# 8, nband= 10, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord) -1.00203 -0.74003 -0.41894 -0.41413 -0.40689 -0.07564 -0.06876 -0.06696 0.28013 0.31828 occupation numbers for kpt# 8 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 kpt# 9, nband= 10, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord) -1.00627 -0.73849 -0.40449 -0.40316 -0.40316 -0.06616 -0.06302 -0.06302 0.18597 0.32489 occupation numbers for kpt# 9 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 kpt# 10, nband= 10, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord) -1.00344 -0.74121 -0.41182 -0.40416 -0.40416 -0.08653 -0.07231 -0.07231 0.26549 0.31734 occupation numbers for kpt# 10 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 ,Min el dens= 1.0654E-03 el/bohr^3 at reduced coord. 0.2500 0.2500 0.2500 , next min= 1.0654E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500 ,Max el dens= 1.1472E+00 el/bohr^3 at reduced coord. 0.4688 0.4688 0.5938 , next max= 1.1472E+00 el/bohr^3 at reduced coord. 0.5313 0.5313 0.5313 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 2.45535252457784E+01 Hartree energy = 1.34125082564175E+01 XC energy =-8.93040876003900E+00 Ewald energy =-3.65341720985020E+01 PspCore energy = 1.99114635832308E+00 Loc. psp. energy=-3.93313909522812E+01 NL psp energy=-6.84257050153678E+00 >>>>> Internal E=-5.16813624518400E+01 -kT*entropy = 0.00000000000000E+00 >>>>>>>>> Etotal=-5.16813624518400E+01 Other information on the energy : Total energy(eV)=-1.40632142516088E+03 ; Band energy (Ha)= -6.3763446948E+00 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.94983822E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.94983822E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.94983822E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.4563E+00 GPa] - sigma(1 1)= -1.45629249E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.45629249E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.45629249E+00 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 5.0181677249E+00 5.0181677249E+00 5.0181677249E+00 Bohr amu 3.90983000E+01 1.89984032E+01 ecut 2.50000000E+01 Hartree etotal -5.1681362452E+01 fcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 ixc 11 kpt -1.25000000E-01 -2.50000000E-01 0.00000000E+00 -1.25000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 -3.75000000E-01 0.00000000E+00 -1.25000000E-01 -3.75000000E-01 1.25000000E-01 -1.25000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.75000000E-01 0.00000000E+00 -3.75000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 1.25000000E-01 -1.25000000E-01 0.00000000E+00 0.00000000E+00 -3.75000000E-01 0.00000000E+00 0.00000000E+00 kptrlen 4.01453418E+01 kptopt 1 kptrlatt 4 -4 4 -4 4 4 -4 -4 4 P mkmem 10 natom 2 nband 10 ngfft 32 32 32 nkpt 10 nstep 20 nsym 48 ntypat 2 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 occopt 3 rprim 0.0000000000E+00 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 0.0000000000E+00 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 0.0000000000E+00 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 225 strten -4.9498382228E-05 -4.9498382228E-05 -4.9498382228E-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 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0 0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1 0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1 0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 -1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0 toldfe 1.00000000E-06 Hartree tsmear 1.83746623E-03 Hartree typat 1 2 wtk 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375 0.09375 0.18750 0.03125 0.03125 xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.6555000000E+00 2.6555000000E+00 2.6555000000E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.0181677249E+00 5.0181677249E+00 5.0181677249E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 znucl 19.00000 9.00000 ================================================================================ - Total cpu time (s,m,h): 61.9 1.03 0.017 - Total wall clock time (s,m,h): 61.9 1.03 0.017 - 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) 38.301 61.9 38.266 61.8 6368 - nonlop(apply) 8.357 13.5 8.395 13.6 6368 - fourwf(den) 3.049 4.9 3.056 4.9 883 - projbd 2.893 4.7 2.927 4.7 10136 - cgwf-O(npw) 1.904 3.1 1.884 3.0 -1 - nonlop(forces) 1.404 2.3 1.431 2.3 1100 - vtowfk(ssdiag) 0.787 1.3 0.763 1.2 -1 - getghc-other 0.781 1.3 0.783 1.3 -1 - fourdp 0.773 1.2 0.764 1.2 152 - pspini 0.662 1.1 0.662 1.1 1 - xc:pot/=fourdp 0.611 1.0 0.619 1.0 12 - forces 0.467 0.8 0.466 0.8 11 - timing timab 0.426 0.7 0.424 0.7 10 - 44 others 1.262 2.0 1.219 2.0 - subtotal 61.678 99.6 61.659 99.6 ================================================================================ Calculation completed. Delivered 0 WARNINGs and 0 COMMENTs to log file. +Overall time at end (sec) : cpu= 61.9 wall= 61.9