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 : Mon 14 Feb 2005. - input file -> gs.104 - output file -> gs_104.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 = 11 lmnmax = 4 lnmax = 4 mband = 8 mffmem = 1 P mgfft = 32 mkmem = 10 mpssoang= 4 mpw = 1284 mqgrid = 1201 natom = 1 nfft = 32768 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 11.321 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 1.569 Mbytes ; DEN or POT disk file : 0.252 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 9.4769765168E+00 9.4769765168E+00 9.4769765168E+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 3.79079061E+01 kptopt 1 kptrlatt 4 -4 4 -4 4 4 -4 -4 4 P mkmem 10 natom 1 nband 8 ngfft 32 32 32 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 4.7384883 4.7384883 G(1)= -0.1055189 0.1055189 0.1055189 R(2)= 4.7384883 0.0000000 4.7384883 G(2)= 0.1055189 -0.1055189 0.1055189 R(3)= 4.7384883 4.7384883 0.0000000 G(3)= 0.1055189 0.1055189 -0.1055189 Unit cell volume ucvol= 2.1278912E+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)= 2.12158 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is pb.optgga1.fhi - pspatm: opening atomic psp file pb.optgga1.fhi OPIUM generated Pb potential 82.00000 14.00000 50214 znucl, zion, pspdat 6 11 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= 114.65661538 --- l ekb(1:nproj) --> 0 -0.800000 1 -8.464799 2 -8.731721 pspatm: atomic psp has been read and splines computed 1.60519262E+03 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 8 bands with npw= 1284 for ikpt= 1 P newkpt: treating 8 bands with npw= 1264 for ikpt= 2 P newkpt: treating 8 bands with npw= 1276 for ikpt= 3 P newkpt: treating 8 bands with npw= 1262 for ikpt= 4 P newkpt: treating 8 bands with npw= 1277 for ikpt= 5 P newkpt: treating 8 bands with npw= 1268 for ikpt= 6 P newkpt: treating 8 bands with npw= 1269 for ikpt= 7 P newkpt: treating 8 bands with npw= 1268 for ikpt= 8 P newkpt: treating 8 bands with npw= 1279 for ikpt= 9 P newkpt: treating 8 bands with npw= 1275 for ikpt= 10 setup2: Arith. and geom. avg. npw (full set) are 1270.250 1270.232 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -58.565928520569 -5.857E+01 1.206E+00 1.958E+03 0.000E+00 0.000E+00 ETOT 2 -59.594971575123 -1.029E+00 7.661E-03 1.911E+01 0.000E+00 0.000E+00 ETOT 3 -59.597369361990 -2.398E-03 3.557E-04 2.126E+00 0.000E+00 0.000E+00 ETOT 4 -59.597592619266 -2.233E-04 4.904E-04 2.187E-02 0.000E+00 0.000E+00 ETOT 5 -59.597593682297 -1.063E-06 6.777E-05 1.417E-02 0.000E+00 0.000E+00 ETOT 6 -59.597595550879 -1.869E-06 9.796E-05 1.468E-03 0.000E+00 0.000E+00 ETOT 7 -59.597595694339 -1.435E-07 1.365E-05 1.494E-04 0.000E+00 0.000E+00 ETOT 8 -59.597595707979 -1.364E-08 1.770E-05 1.073E-05 0.000E+00 0.000E+00 At SCF step 8, etot is converged : for the second time, diff in etot= 1.364E-08 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.57075952E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.57075952E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.57075952E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 2.2164E-07; max= 1.7700E-05 -0.1250 -0.2500 0.0000 1 1.76996E-05 kpt; spin; max resid(k); each band: 6.33E-12 2.62E-12 6.51E-12 3.44E-12 1.67E-12 4.83E-12 3.90E-11 1.77E-05 -0.1250 0.5000 0.0000 1 2.15258E-09 kpt; spin; max resid(k); each band: 1.27E-11 1.45E-11 1.27E-12 1.32E-12 1.12E-12 3.22E-11 2.74E-11 2.15E-09 -0.2500 -0.3750 0.0000 1 2.78715E-08 kpt; spin; max resid(k); each band: 1.24E-11 4.06E-12 9.47E-13 5.64E-12 8.24E-13 3.94E-11 3.20E-11 2.79E-08 -0.1250 -0.3750 0.1250 1 1.35226E-10 kpt; spin; max resid(k); each band: 1.67E-11 6.84E-12 4.16E-12 4.33E-12 1.52E-12 1.24E-11 2.61E-11 1.35E-10 -0.1250 0.2500 0.0000 1 6.53506E-11 kpt; spin; max resid(k); each band: 2.43E-11 3.33E-12 1.45E-12 1.33E-12 2.03E-12 6.32E-12 4.61E-11 6.54E-11 -0.2500 0.3750 0.0000 1 1.48009E-10 kpt; spin; max resid(k); each band: 7.13E-12 1.79E-11 9.65E-13 5.99E-12 1.13E-13 1.35E-11 1.48E-10 1.10E-10 -0.3750 0.5000 0.0000 1 6.36100E-11 kpt; spin; max resid(k); each band: 1.17E-11 2.62E-12 4.02E-13 4.89E-12 1.97E-13 3.33E-11 2.82E-11 6.36E-11 -0.2500 0.5000 0.1250 1 3.40877E-10 kpt; spin; max resid(k); each band: 1.20E-11 9.21E-12 8.67E-12 4.07E-12 1.04E-12 1.83E-11 6.95E-11 3.41E-10 -0.1250 0.0000 0.0000 1 1.00261E-10 kpt; spin; max resid(k); each band: 8.77E-12 7.52E-13 2.13E-12 1.16E-12 1.10E-12 9.37E-12 1.00E-10 3.90E-11 -0.3750 0.0000 0.0000 1 5.56951E-11 kpt; spin; max resid(k); each band: 1.49E-11 1.41E-12 1.60E-12 7.40E-13 1.22E-12 9.71E-12 5.57E-11 1.20E-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= 9.476976516843 9.476976516843 9.476976516843 bohr = 5.015000000000 5.015000000000 5.015000000000 angstroms Fermi (or HOMO) energy (hartree) = -0.15160 Average Vxc (hartree)= -0.36299 Eigenvalues (hartree) for nkpt= 10 k points: kpt# 1, nband= 8, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord) -0.77254 -0.76947 -0.76904 -0.76763 -0.76525 -0.52426 -0.07169 0.03562 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) -0.77208 -0.77067 -0.76984 -0.76398 -0.76244 -0.43477 -0.27455 -0.01591 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) -0.77432 -0.77094 -0.76619 -0.76514 -0.76312 -0.47034 -0.15229 -0.05076 occupation numbers for kpt# 3 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.18514 0.00000 kpt# 4, nband= 8, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord) -0.77180 -0.77065 -0.76793 -0.76536 -0.76327 -0.44788 -0.21013 -0.08931 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) -0.77135 -0.77044 -0.76941 -0.76641 -0.76429 -0.49720 -0.15389 -0.02472 occupation numbers for kpt# 5 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.55299 0.00000 kpt# 6, nband= 8, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord) -0.77261 -0.76855 -0.76722 -0.76586 -0.76364 -0.41522 -0.24166 -0.13906 occupation numbers for kpt# 6 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00217 kpt# 7, nband= 8, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord) -0.77559 -0.77272 -0.76381 -0.76267 -0.76188 -0.40358 -0.23243 -0.11335 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) -0.77272 -0.77041 -0.76682 -0.76488 -0.76212 -0.39729 -0.22383 -0.15891 occupation numbers for kpt# 8 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.96319 kpt# 9, nband= 8, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord) -0.77149 -0.77082 -0.77082 -0.76690 -0.76690 -0.55216 0.01794 0.09951 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) -0.77200 -0.77080 -0.77080 -0.76355 -0.76355 -0.47241 -0.23429 0.05751 occupation numbers for kpt# 10 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 ,Min el dens= 3.3198E-04 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next min= 6.1726E-03 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000 ,Max el dens= 7.9457E-01 el/bohr^3 at reduced coord. 0.9063 0.9688 0.9688 , next max= 7.9457E-01 el/bohr^3 at reduced coord. 0.1563 0.9688 0.9688 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 3.48839680960028E+01 Hartree energy = 1.29499190055629E+01 XC energy =-7.35396189041366E+00 Ewald energy =-4.74113745522753E+01 PspCore energy = 7.54358400497231E+00 Loc. psp. energy=-9.57590473602883E+00 NL psp energy=-5.06333435623853E+01 >>>>> Internal E=-5.95971136345651E+01 -kT*entropy =-4.82073413714090E-04 >>>>>>>>> Etotal=-5.95975957079788E+01 Other information on the energy : Total energy(eV)=-1.62173309208536E+03 ; Band energy (Ha)= -8.9901146402E+00 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.57075952E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.57075952E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.57075952E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 4.6213E-01 GPa] - sigma(1 1)= -4.62133345E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -4.62133345E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -4.62133345E-01 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 9.4769765168E+00 9.4769765168E+00 9.4769765168E+00 Bohr amu 2.07200000E+02 ecut 2.50000000E+01 Hartree etotal -5.9597595708E+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 3.79079061E+01 kptopt 1 kptrlatt 4 -4 4 -4 4 4 -4 -4 4 P mkmem 10 natom 1 nband 8 ngfft 32 32 32 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 1.185137 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 1.552993 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.002166 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 1.963185 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 -1.5707595166E-05 -1.5707595166E-05 -1.5707595166E-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): 34.8 0.58 0.010 - Total wall clock time (s,m,h): 34.9 0.58 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) 22.729 65.2 22.688 65.1 3924 - nonlop(apply) 3.369 9.7 3.342 9.6 3924 - fourwf(den) 1.887 5.4 1.911 5.5 572 - projbd 1.148 3.3 1.246 3.6 6248 - cgwf-O(npw) 1.104 3.2 1.072 3.1 -1 - nonlop(forces) 0.555 1.6 0.555 1.6 640 - fourdp 0.553 1.6 0.552 1.6 113 - pspini 0.537 1.5 0.538 1.5 1 - xc:pot/=fourdp 0.469 1.3 0.468 1.3 9 - timing timab 0.430 1.2 0.430 1.2 10 - vtowfk(ssdiag) 0.381 1.1 0.368 1.1 -1 - getghc-other 0.342 1.0 0.378 1.1 -1 - vtorho(4)-mkrho 0.240 0.7 0.239 0.7 16 - 44 others 0.910 2.6 0.896 2.6 - subtotal 34.652 99.5 34.683 99.5 ================================================================================ Calculation completed. Delivered 5 WARNINGs and 0 COMMENTs to log file. +Overall time at end (sec) : cpu= 34.8 wall= 34.9