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 20 Apr 2005. - input file -> gs.lda096 - output file -> gs_lda096.out - root for input files -> abi - root for output files -> abo 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 = 2 lmnmax = 4 lnmax = 4 mband = 8 mffmem = 1 P mgfft = 30 mkmem = 10 mpssoang= 4 mpw = 1197 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 8.503 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 1.463 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 9.2277216410E+00 9.2277216410E+00 9.2277216410E+00 Bohr amu 2.07200000E+02 ecut 2.50000000E+01 Hartree ixc 2 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 3.69108866E+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 25 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 4.6138608 4.6138608 G(1)= -0.1083691 0.1083691 0.1083691 R(2)= 4.6138608 0.0000000 4.6138608 G(2)= 0.1083691 -0.1083691 0.1083691 R(3)= 4.6138608 4.6138608 0.0000000 G(3)= 0.1083691 0.1083691 -0.1083691 Unit cell volume ucvol= 1.9643708E+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)= 2.04498 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is pb.lda.fhi - pspatm: opening atomic psp file pb.lda.fhi OPIUM generated Pb potential 82.00000 14.00000 50301 znucl, zion, pspdat 6 2 3 3 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= 99.17951646 --- l ekb(1:nproj) --> 0 -0.800000 1 4.356171 2 -8.331014 pspatm: atomic psp has been read and splines computed 1.38851323E+03 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 8 bands with npw= 1179 for ikpt= 1 P newkpt: treating 8 bands with npw= 1172 for ikpt= 2 P newkpt: treating 8 bands with npw= 1173 for ikpt= 3 P newkpt: treating 8 bands with npw= 1172 for ikpt= 4 P newkpt: treating 8 bands with npw= 1178 for ikpt= 5 P newkpt: treating 8 bands with npw= 1169 for ikpt= 6 P newkpt: treating 8 bands with npw= 1170 for ikpt= 7 P newkpt: treating 8 bands with npw= 1173 for ikpt= 8 P newkpt: treating 8 bands with npw= 1197 for ikpt= 9 P newkpt: treating 8 bands with npw= 1167 for ikpt= 10 setup2: Arith. and geom. avg. npw (full set) are 1173.656 1173.645 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -59.178055490223 -5.918E+01 1.403E+00 1.720E+03 0.000E+00 0.000E+00 ETOT 2 -59.752571142246 -5.745E-01 2.155E-03 8.754E+00 0.000E+00 0.000E+00 ETOT 3 -59.755650323511 -3.079E-03 3.131E-04 1.646E+00 0.000E+00 0.000E+00 ETOT 4 -59.752003499401 3.647E-03 2.376E-04 2.592E+01 0.000E+00 0.000E+00 ETOT 5 -59.754163665412 -2.160E-03 7.987E-05 6.595E+00 0.000E+00 0.000E+00 ETOT 6 -59.755837375105 -1.674E-03 4.406E-05 4.165E-01 0.000E+00 0.000E+00 ETOT 7 -59.755966684084 -1.293E-04 6.053E-06 1.459E-02 0.000E+00 0.000E+00 ETOT 8 -59.755968111350 -1.427E-06 2.017E-06 1.584E-03 0.000E+00 0.000E+00 ETOT 9 -59.755968274363 -1.630E-07 6.761E-07 4.637E-06 0.000E+00 0.000E+00 ETOT 10 -59.755968275160 -7.971E-10 3.588E-07 4.124E-07 0.000E+00 0.000E+00 At SCF step 10, etot is converged : for the second time, diff in etot= 7.971E-10 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.05185541E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.05185541E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.05185541E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 4.6901E-09; max= 3.5878E-07 -0.1250 -0.2500 0.0000 1 3.58779E-07 kpt; spin; max resid(k); each band: 6.63E-13 1.08E-12 9.45E-13 7.20E-13 1.63E-13 1.21E-12 6.07E-12 3.59E-07 -0.1250 0.5000 0.0000 1 2.00358E-10 kpt; spin; max resid(k); each band: 1.23E-12 1.77E-12 1.15E-12 7.11E-13 1.48E-13 1.16E-12 2.33E-12 2.00E-10 -0.2500 -0.3750 0.0000 1 1.59467E-08 kpt; spin; max resid(k); each band: 8.17E-13 3.31E-12 9.47E-13 5.76E-13 7.13E-14 1.16E-12 2.14E-12 1.59E-08 -0.1250 -0.3750 0.1250 1 5.38492E-11 kpt; spin; max resid(k); each band: 1.67E-12 2.74E-12 1.34E-12 7.15E-13 3.45E-13 1.04E-12 7.70E-12 5.38E-11 -0.1250 0.2500 0.0000 1 4.73034E-12 kpt; spin; max resid(k); each band: 1.39E-12 8.84E-13 2.81E-13 3.77E-13 4.90E-13 1.46E-12 4.28E-12 4.73E-12 -0.2500 0.3750 0.0000 1 3.84599E-12 kpt; spin; max resid(k); each band: 1.18E-12 1.54E-12 1.17E-12 1.23E-12 3.31E-13 6.49E-13 3.85E-12 3.33E-12 -0.3750 0.5000 0.0000 1 6.59284E-12 kpt; spin; max resid(k); each band: 7.84E-13 4.29E-12 7.44E-13 2.29E-13 1.01E-13 1.19E-12 8.03E-13 6.59E-12 -0.2500 0.5000 0.1250 1 1.09416E-10 kpt; spin; max resid(k); each band: 3.67E-12 5.04E-12 7.23E-13 1.57E-12 1.03E-13 5.93E-13 1.94E-12 1.09E-10 -0.1250 0.0000 0.0000 1 3.64455E-12 kpt; spin; max resid(k); each band: 7.89E-13 3.36E-13 2.70E-13 2.36E-13 1.18E-13 1.05E-12 3.39E-12 3.64E-12 -0.3750 0.0000 0.0000 1 2.70607E-12 kpt; spin; max resid(k); each band: 1.09E-12 5.14E-13 4.52E-13 2.32E-13 1.63E-13 1.50E-12 2.71E-12 7.93E-13 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= 9.227721640956 9.227721640956 9.227721640956 bohr = 4.883100000000 4.883100000000 4.883100000000 angstroms Fermi (or HOMO) energy (hartree) = -0.08359 Average Vxc (hartree)= -0.38643 Eigenvalues (hartree) for nkpt= 10 k points: kpt# 1, nband= 8, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord) -0.70569 -0.70165 -0.70110 -0.69933 -0.69615 -0.47644 0.00184 0.11302 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) -0.70531 -0.70340 -0.70214 -0.69463 -0.69258 -0.37455 -0.22055 0.05875 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) -0.70803 -0.70369 -0.69741 -0.69617 -0.69343 -0.41671 -0.08329 0.01940 occupation numbers for kpt# 3 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.91741 0.00000 kpt# 4, nband= 8, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord) -0.70484 -0.70331 -0.69973 -0.69647 -0.69367 -0.39097 -0.14845 -0.02112 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) -0.70430 -0.70293 -0.70156 -0.69770 -0.69502 -0.44639 -0.08708 0.04779 occupation numbers for kpt# 5 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.73955 0.00000 kpt# 6, nband= 8, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord) -0.70587 -0.70072 -0.69877 -0.69716 -0.69413 -0.35272 -0.18520 -0.07435 occupation numbers for kpt# 6 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.01298 kpt# 7, nband= 8, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord) -0.70971 -0.70615 -0.69431 -0.69296 -0.69188 -0.34005 -0.17316 -0.04939 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) -0.70604 -0.70309 -0.69838 -0.69577 -0.69220 -0.33198 -0.16602 -0.09666 occupation numbers for kpt# 8 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99837 kpt# 9, nband= 8, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord) -0.70429 -0.70340 -0.70340 -0.69826 -0.69826 -0.50708 0.09719 0.18587 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) -0.70534 -0.70336 -0.70336 -0.69400 -0.69400 -0.41824 -0.17475 0.13830 occupation numbers for kpt# 10 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 ,Min el dens= 3.1894E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next min= 6.9511E-03 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000 ,Max el dens= 7.9939E-01 el/bohr^3 at reduced coord. 0.9333 0.9333 0.9667 , next max= 7.9939E-01 el/bohr^3 at reduced coord. 0.1667 0.9333 0.9667 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 3.49285770622828E+01 Hartree energy = 1.23152463682716E+01 XC energy =-7.27118434249286E+00 Ewald energy =-4.86920282975284E+01 PspCore energy = 7.06848853004939E+00 Loc. psp. energy=-1.02638291254427E+01 NL psp energy=-4.78408495141396E+01 >>>>> Internal E=-5.97555793189997E+01 -kT*entropy =-3.88956160151110E-04 >>>>>>>>> Etotal=-5.97559682751599E+01 Other information on the energy : Total energy(eV)=-1.62604262890518E+03 ; Band energy (Ha)= -8.0721863058E+00 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.05185541E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.05185541E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.05185541E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -6.0368E-01 GPa] - sigma(1 1)= 6.03676624E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 6.03676624E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 6.03676624E-01 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 9.2277216410E+00 9.2277216410E+00 9.2277216410E+00 Bohr amu 2.07200000E+02 ecut 2.50000000E+01 Hartree etotal -5.9755968275E+01 fcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 ixc 2 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 3.69108866E+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 25 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 0.917408 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 1.739546 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.012980 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 1.998366 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 2.0518554093E-05 2.0518554093E-05 2.0518554093E-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): 37.7 0.63 0.010 - Total wall clock time (s,m,h): 37.7 0.63 0.010 - 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) 25.377 67.3 25.445 67.5 4680 - nonlop(apply) 3.609 9.6 3.537 9.4 4680 - fourwf(den) 2.117 5.6 2.115 5.6 710 - projbd 1.336 3.5 1.273 3.4 7440 - cgwf-O(npw) 1.223 3.2 1.270 3.4 -1 - nonlop(forces) 0.625 1.7 0.625 1.7 800 - pspini 0.539 1.4 0.538 1.4 1 - timing timab 0.424 1.1 0.424 1.1 10 - vtowfk(ssdiag) 0.398 1.1 0.400 1.1 -1 - getghc-other 0.383 1.0 0.400 1.1 -1 - vtorho(4)-mkrho 0.295 0.8 0.292 0.8 20 - fourdp 0.209 0.6 0.210 0.6 51 - 45 others 1.012 2.7 1.034 2.7 - subtotal 37.547 99.5 37.563 99.6 ================================================================================ Calculation completed. Delivered 5 WARNINGs and 0 COMMENTs to log file. +Overall time at end (sec) : cpu= 37.7 wall= 37.7