Version 4.6.3 of ABINIT (sequential version, prepared for a P6/Linux computer) Copyright (C) 1998-2005 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.html for suggested acknowledgments of the ABINIT effort. For more information, see http://www.abinit.org . Starting date : Mon 4 Jun 2007. - input file -> gs.100 - output file -> gs_100.out - root for input files -> pbi - root for output files -> pbo 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 = 8 mffmem = 1 P mgfft = 30 mkmem = 10 mpssoang= 3 mpw = 1242 mqgrid = 1201 natom = 1 nfft = 27000 nkpt = 10 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 3 ================================================================================ P This job should need less than 9.747 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 1.518 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 9.3541443187E+00 9.3541443187E+00 9.3541443187E+00 Bohr amu 2.07200000E+02 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 3.74165773E+01 kptopt 1 kptrlatt 4 -4 4 -4 4 4 -4 -4 4 P mkmem 10 natom 1 nband 8 ngfft 30 30 30 nkpt 10 nstep 10 nsym 48 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 occopt 3 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 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 wtk 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375 0.09375 0.18750 0.03125 0.03125 znucl 82.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 4.6770722 4.6770722 G(1)= -0.1069045 0.1069045 0.1069045 R(2)= 4.6770722 0.0000000 4.6770722 G(2)= 0.1069045 -0.1069045 0.1069045 R(3)= 4.6770722 4.6770722 0.0000000 G(3)= 0.1069045 0.1069045 -0.1069045 Unit cell volume ucvol= 2.0462194E+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= 30 30 30 ecut(hartree)= 25.000 => boxcut(ratio)= 2.01734 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is pb4.fhi - pspatm: opening atomic psp file pb4.fhi OPIUM generated Pb potential 82.00000 14.00000 70604 znucl, zion, pspdat 6 11 2 0 1158 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg 1.013085 amesh (Hamman grid) pspatm: epsatm= 88.10723666 --- l ekb(1:nproj) --> 1 7.129582 2 -7.606740 pspatm: atomic psp has been read and splines computed 1.23350131E+03 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 8 bands with npw= 1233 for ikpt= 1 P newkpt: treating 8 bands with npw= 1215 for ikpt= 2 P newkpt: treating 8 bands with npw= 1234 for ikpt= 3 P newkpt: treating 8 bands with npw= 1228 for ikpt= 4 P newkpt: treating 8 bands with npw= 1232 for ikpt= 5 P newkpt: treating 8 bands with npw= 1217 for ikpt= 6 P newkpt: treating 8 bands with npw= 1223 for ikpt= 7 P newkpt: treating 8 bands with npw= 1213 for ikpt= 8 P newkpt: treating 8 bands with npw= 1242 for ikpt= 9 P newkpt: treating 8 bands with npw= 1221 for ikpt= 10 setup2: Arith. and geom. avg. npw (full set) are 1224.094 1224.065 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -59.048224132981 -5.905E+01 1.123E+00 2.013E+03 0.000E+00 0.000E+00 ETOT 2 -59.728620547863 -6.804E-01 3.150E-03 1.984E+01 0.000E+00 0.000E+00 ETOT 3 -59.735211158887 -6.591E-03 1.670E-04 4.204E+00 0.000E+00 0.000E+00 ETOT 4 -59.733389583555 1.822E-03 2.019E-04 1.813E+01 0.000E+00 0.000E+00 ETOT 5 -59.734194965731 -8.054E-04 1.991E-05 9.344E+00 0.000E+00 0.000E+00 ETOT 6 -59.735784326597 -1.589E-03 4.803E-05 5.597E-01 0.000E+00 0.000E+00 ETOT 7 -59.735962091012 -1.778E-04 5.067E-06 1.131E-02 0.000E+00 0.000E+00 ETOT 8 -59.735963040225 -9.492E-07 2.626E-08 8.387E-04 0.000E+00 0.000E+00 ETOT 9 -59.735963132365 -9.214E-08 1.241E-08 6.439E-06 0.000E+00 0.000E+00 At SCF step 9, etot is converged : for the second time, diff in etot= 9.214E-08 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.08748338E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.08748338E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -5.08748338E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 4.2292E-10; max= 1.2406E-08 -0.1250 -0.2500 0.0000 1 1.24061E-08 kpt; spin; max resid(k); each band: 1.81E-11 8.35E-12 1.16E-11 1.88E-11 9.62E-12 4.56E-10 4.58E-10 1.24E-08 -0.1250 0.5000 0.0000 1 2.87699E-09 kpt; spin; max resid(k); each band: 4.78E-11 3.32E-11 7.50E-12 8.05E-12 4.79E-12 1.12E-10 3.61E-10 2.88E-09 -0.2500 -0.3750 0.0000 1 2.87331E-09 kpt; spin; max resid(k); each band: 3.73E-11 5.50E-11 5.38E-12 1.57E-11 4.02E-12 2.88E-10 4.98E-10 2.87E-09 -0.1250 -0.3750 0.1250 1 1.20649E-09 kpt; spin; max resid(k); each band: 5.73E-11 4.87E-11 1.71E-11 1.14E-11 1.07E-11 2.13E-10 1.21E-09 3.64E-10 -0.1250 0.2500 0.0000 1 1.36202E-09 kpt; spin; max resid(k); each band: 5.55E-11 9.15E-12 3.80E-12 2.42E-12 2.07E-11 4.40E-10 1.36E-09 9.37E-10 -0.2500 0.3750 0.0000 1 1.01888E-09 kpt; spin; max resid(k); each band: 5.52E-11 4.12E-11 4.36E-12 2.72E-11 2.96E-12 7.26E-11 9.48E-10 1.02E-09 -0.3750 0.5000 0.0000 1 1.02191E-09 kpt; spin; max resid(k); each band: 4.21E-11 9.98E-11 1.92E-12 9.32E-12 2.08E-12 2.63E-10 1.16E-10 1.02E-09 -0.2500 0.5000 0.1250 1 1.57784E-09 kpt; spin; max resid(k); each band: 8.51E-11 6.62E-11 1.87E-11 1.51E-11 2.24E-12 6.33E-11 5.99E-10 1.58E-09 -0.1250 0.0000 0.0000 1 7.18288E-10 kpt; spin; max resid(k); each band: 2.08E-11 5.87E-12 5.53E-12 2.43E-12 5.92E-12 5.75E-10 7.18E-10 5.18E-11 -0.3750 0.0000 0.0000 1 5.66130E-10 kpt; spin; max resid(k); each band: 2.75E-11 3.09E-12 3.11E-12 6.05E-12 1.06E-11 2.78E-10 5.66E-10 2.53E-11 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 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 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 9.354144318718 9.354144318718 9.354144318718 bohr = 4.950000000000 4.950000000000 4.950000000000 angstroms Fermi (or HOMO) energy (hartree) = -0.02094 Average Vxc (hartree)= -0.36964 Eigenvalues (hartree) for nkpt= 10 k points: kpt# 1, nband= 8, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord) -0.64369 -0.64019 -0.63971 -0.63813 -0.63541 -0.40321 0.06156 0.17128 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 kpt# 2, nband= 8, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord) -0.64325 -0.64164 -0.64062 -0.63402 -0.63226 -0.30742 -0.15080 0.11771 occupation numbers for kpt# 2 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 kpt# 3, nband= 8, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord) -0.64572 -0.64193 -0.63649 -0.63535 -0.63302 -0.34625 -0.02091 0.08022 occupation numbers for kpt# 3 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.99032 0.00000 kpt# 4, nband= 8, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord) -0.64290 -0.64159 -0.63849 -0.63560 -0.63321 -0.32212 -0.08267 0.04083 occupation numbers for kpt# 4 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 kpt# 5, nband= 8, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord) -0.64241 -0.64130 -0.64012 -0.63673 -0.63437 -0.37460 -0.02399 0.10747 occupation numbers for kpt# 5 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.68066 0.00000 kpt# 6, nband= 8, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord) -0.64381 -0.63925 -0.63766 -0.63619 -0.63361 -0.28657 -0.11695 -0.01061 occupation numbers for kpt# 6 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00719 kpt# 7, nband= 8, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord) -0.64718 -0.64400 -0.63380 -0.63255 -0.63163 -0.27436 -0.10593 0.01458 occupation numbers for kpt# 7 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 kpt# 8, nband= 8, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord) -0.64394 -0.64136 -0.63726 -0.63502 -0.63190 -0.26714 -0.09838 -0.03169 occupation numbers for kpt# 8 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99425 kpt# 9, nband= 8, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord) -0.64248 -0.64172 -0.64172 -0.63727 -0.63727 -0.43257 0.15411 0.24111 occupation numbers for kpt# 9 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 kpt# 10, nband= 8, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord) -0.64323 -0.64168 -0.64168 -0.63350 -0.63350 -0.34812 -0.10787 0.19575 occupation numbers for kpt# 10 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 ,Min el dens= 6.6773E-03 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000 , next min= 6.7476E-03 el/bohr^3 at reduced coord. 0.5000 0.5000 0.4667 ,Max el dens= 8.1114E-01 el/bohr^3 at reduced coord. 0.0000 0.1333 0.8667 , next max= 8.1114E-01 el/bohr^3 at reduced coord. 0.1333 0.0000 0.8667 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 3.51714751269783E+01 Hartree energy = 1.27590315914685E+01 XC energy = -7.37693490278087E+00 Ewald energy = -4.80339481575072E+01 PspCore energy = 6.02819662319039E+00 Loc. psp. energy= -1.52237396863216E+01 NL psp energy= -4.30596318671180E+01 >>>>> Internal E= -5.97355512720906E+01 -kT*entropy = -4.11860274726597E-04 >>>>>>>>> Etotal= -5.97359631323653E+01 Other information on the energy : Total energy(eV)= -1.62549826127262E+03 ; Band energy (Ha)= -7.1899816872E+00 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.08748338E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.08748338E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -5.08748338E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.4968E+00 GPa] - sigma(1 1)= -1.49678909E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.49678909E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.49678909E+00 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 9.3541443187E+00 9.3541443187E+00 9.3541443187E+00 Bohr amu 2.07200000E+02 ecut 2.50000000E+01 Hartree etotal -5.9735963132E+01 fcart 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 3.74165773E+01 kptopt 1 kptrlatt 4 -4 4 -4 4 4 -4 -4 4 P mkmem 10 natom 1 nband 8 ngfft 30 30 30 nkpt 10 nstep 10 nsym 48 ntypat 1 occ 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 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.990325 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.680658 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.007188 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.994248 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 0.000000 occopt 3 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 225 strten -5.0874833814E-05 -5.0874833814E-05 -5.0874833814E-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 wtk 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375 0.09375 0.18750 0.03125 0.03125 znucl 82.00000 ================================================================================ - Total cpu time (s,m,h): 39.2 0.65 0.011 - Total wall clock time (s,m,h): 39.3 0.65 0.011 - 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) 27.332 69.7 27.305 69.5 4237 - nonlop(apply) 2.838 7.2 2.905 7.4 4237 - fourwf(den) 2.025 5.2 2.035 5.2 633 - projbd 1.477 3.8 1.424 3.6 6714 - cgwf-O(npw) 1.451 3.7 1.461 3.7 -1 - fourdp 0.535 1.4 0.536 1.4 126 - nonlop(forces) 0.459 1.2 0.453 1.2 720 - pspini 0.438 1.1 0.439 1.1 1 - xc:pot/=fourdp 0.396 1.0 0.397 1.0 10 - timing timab 0.387 1.0 0.389 1.0 10 - getghc-other 0.328 0.8 0.366 0.9 -1 - vtowfk(ssdiag) 0.318 0.8 0.314 0.8 -1 - vtorho(4)-mkrho 0.252 0.6 0.254 0.6 18 - 44 others 0.844 2.2 0.844 2.1 - subtotal 39.080 99.6 39.122 99.6 ================================================================================ Calculation completed. Delivered 5 WARNINGs and 0 COMMENTs to log file. +Overall time at end (sec) : cpu= 39.2 wall= 39.3