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 22 May 2005. - input file -> gs.098 - output file -> gs_098.out - root for input files -> pdi - root for output files -> pdo 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 = 6 mffmem = 1 P mgfft = 24 mkmem = 10 mpssoang= 4 mpw = 589 mqgrid = 1201 natom = 1 nfft = 13824 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 5.284 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.541 Mbytes ; DEN or POT disk file : 0.107 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 7.3019017470E+00 7.3019017470E+00 7.3019017470E+00 Bohr amu 1.06420000E+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 2.92076070E+01 kptopt 1 kptrlatt 4 -4 4 -4 4 4 -4 -4 4 P mkmem 10 natom 1 nband 6 ngfft 24 24 24 nkpt 10 nstep 25 nsym 48 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 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 46.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 3.6509509 3.6509509 G(1)= -0.1369506 0.1369506 0.1369506 R(2)= 3.6509509 0.0000000 3.6509509 G(2)= 0.1369506 -0.1369506 0.1369506 R(3)= 3.6509509 3.6509509 0.0000000 G(3)= 0.1369506 0.1369506 -0.1369506 Unit cell volume ucvol= 9.7330278E+01 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= 24 24 24 ecut(hartree)= 25.000 => boxcut(ratio)= 2.06517 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is pd.fhi - pspatm: opening atomic psp file pd.fhi OPIUM generated Pd potential 46.00000 10.00000 50522 znucl, zion, pspdat 6 11 3 3 1143 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg 1.013085 amesh (Hamman grid) pspatm: epsatm= 56.77020178 --- l ekb(1:nproj) --> 0 1.185000 1 1.740526 2 -6.929741 pspatm: atomic psp has been read and splines computed 5.67702018E+02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 6 bands with npw= 576 for ikpt= 1 P newkpt: treating 6 bands with npw= 580 for ikpt= 2 P newkpt: treating 6 bands with npw= 581 for ikpt= 3 P newkpt: treating 6 bands with npw= 579 for ikpt= 4 P newkpt: treating 6 bands with npw= 582 for ikpt= 5 P newkpt: treating 6 bands with npw= 581 for ikpt= 6 P newkpt: treating 6 bands with npw= 586 for ikpt= 7 P newkpt: treating 6 bands with npw= 581 for ikpt= 8 P newkpt: treating 6 bands with npw= 573 for ikpt= 9 P newkpt: treating 6 bands with npw= 589 for ikpt= 10 setup2: Arith. and geom. avg. npw (full set) are 580.625 580.617 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -27.826884926611 -2.783E+01 1.293E+00 1.303E+03 0.000E+00 0.000E+00 ETOT 2 -28.411217784741 -5.843E-01 1.153E-02 1.733E+02 0.000E+00 0.000E+00 ETOT 3 -28.499493519194 -8.828E-02 5.395E-03 2.498E+01 0.000E+00 0.000E+00 ETOT 4 -28.504832218184 -5.339E-03 8.516E-04 5.355E+00 0.000E+00 0.000E+00 ETOT 5 -28.507760148944 -2.928E-03 1.177E-04 1.013E+00 0.000E+00 0.000E+00 ETOT 6 -28.507898632089 -1.385E-04 2.066E-05 1.493E-01 0.000E+00 0.000E+00 ETOT 7 -28.507932332726 -3.370E-05 7.765E-06 4.058E-04 0.000E+00 0.000E+00 ETOT 8 -28.507929487473 2.845E-06 2.360E-07 1.167E-02 0.000E+00 0.000E+00 ETOT 9 -28.507932055511 -2.568E-06 1.073E-07 2.954E-03 0.000E+00 0.000E+00 ETOT 10 -28.507931799076 2.564E-07 1.467E-08 2.991E-03 0.000E+00 0.000E+00 ETOT 11 -28.507932068262 -2.692E-07 4.756E-09 3.355E-03 0.000E+00 0.000E+00 At SCF step 11, etot is converged : for the second time, diff in etot= 2.692E-07 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.88437315E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.88437315E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.88437315E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 1.1276E-09; max= 4.7556E-09 -0.1250 -0.2500 0.0000 1 9.54791E-10 kpt; spin; max resid(k); each band: 3.44E-10 6.53E-10 8.76E-10 4.56E-10 9.55E-10 4.08E-10 -0.1250 0.5000 0.0000 1 2.51329E-09 kpt; spin; max resid(k); each band: 1.31E-09 1.00E-09 5.44E-10 1.81E-09 5.60E-10 2.51E-09 -0.2500 -0.3750 0.0000 1 1.39005E-09 kpt; spin; max resid(k); each band: 1.39E-09 1.09E-09 8.77E-10 7.74E-10 1.17E-09 1.23E-09 -0.1250 -0.3750 0.1250 1 2.32756E-09 kpt; spin; max resid(k); each band: 7.67E-10 2.33E-09 7.47E-10 1.12E-09 8.19E-10 2.15E-09 -0.1250 0.2500 0.0000 1 1.82215E-09 kpt; spin; max resid(k); each band: 8.76E-10 8.38E-10 1.82E-09 4.63E-10 7.71E-10 1.24E-09 -0.2500 0.3750 0.0000 1 4.75556E-09 kpt; spin; max resid(k); each band: 1.12E-09 2.99E-09 1.79E-09 6.98E-10 5.87E-10 4.76E-09 -0.3750 0.5000 0.0000 1 2.23258E-09 kpt; spin; max resid(k); each band: 2.23E-09 9.35E-10 4.84E-10 9.34E-10 4.22E-10 7.93E-10 -0.2500 0.5000 0.1250 1 4.09504E-09 kpt; spin; max resid(k); each band: 2.48E-09 1.96E-09 5.70E-10 1.48E-09 4.70E-10 4.10E-09 -0.1250 0.0000 0.0000 1 7.95857E-10 kpt; spin; max resid(k); each band: 2.96E-10 5.11E-10 3.64E-10 3.99E-10 7.96E-10 6.51E-10 -0.3750 0.0000 0.0000 1 9.85858E-10 kpt; spin; max resid(k); each band: 9.86E-10 5.35E-10 5.28E-10 7.90E-10 5.01E-10 6.08E-10 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= 7.301901746975 7.301901746975 7.301901746975 bohr = 3.864000000000 3.864000000000 3.864000000000 angstroms Fermi (or HOMO) energy (hartree) = -0.02269 Average Vxc (hartree)= -0.46378 Eigenvalues (hartree) for nkpt= 10 k points: kpt# 1, nband= 6, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord) -0.22749 -0.15889 -0.11828 -0.10945 -0.07916 -0.05744 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 kpt# 2, nband= 6, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord) -0.21259 -0.14622 -0.12241 -0.08658 -0.02539 0.07123 occupation numbers for kpt# 2 2.00000 2.00000 2.00000 2.00000 1.62513 0.00000 kpt# 3, nband= 6, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord) -0.20264 -0.18700 -0.10397 -0.07760 -0.03316 -0.00695 occupation numbers for kpt# 3 2.00000 2.00000 2.00000 2.00000 1.99330 0.00038 kpt# 4, nband= 6, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord) -0.18862 -0.15682 -0.13984 -0.09193 -0.04520 0.06842 occupation numbers for kpt# 4 2.00000 2.00000 2.00000 2.00000 1.99999 0.00000 kpt# 5, nband= 6, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord) -0.20630 -0.14272 -0.12607 -0.11386 -0.07778 -0.01737 occupation numbers for kpt# 5 2.00000 2.00000 2.00000 2.00000 2.00000 0.10450 kpt# 6, nband= 6, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord) -0.18837 -0.16016 -0.12532 -0.09451 -0.04216 0.16083 occupation numbers for kpt# 6 2.00000 2.00000 2.00000 2.00000 1.99995 0.00000 kpt# 7, nband= 6, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord) -0.21989 -0.20801 -0.05736 -0.04530 -0.01908 0.11645 occupation numbers for kpt# 7 2.00000 2.00000 2.00000 1.99999 0.24579 0.00000 kpt# 8, nband= 6, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord) -0.19432 -0.17734 -0.12468 -0.07074 -0.02403 0.20866 occupation numbers for kpt# 8 2.00000 2.00000 2.00000 2.00000 1.34887 0.00000 kpt# 9, nband= 6, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord) -0.27203 -0.13936 -0.12634 -0.12634 -0.07564 -0.07564 occupation numbers for kpt# 9 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 kpt# 10, nband= 6, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord) -0.22247 -0.13089 -0.13089 -0.05829 -0.04032 -0.04032 occupation numbers for kpt# 10 2.00000 2.00000 2.00000 2.00000 1.99986 1.99986 ,Min el dens= 1.7771E-05 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next min= 1.0020E-02 el/bohr^3 at reduced coord. 0.0417 0.0000 0.0000 ,Max el dens= 5.4590E-01 el/bohr^3 at reduced coord. 0.1250 0.8750 0.8750 , next max= 5.4590E-01 el/bohr^3 at reduced coord. 0.8750 0.1250 0.8750 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 2.41407017591305E+01 Hartree energy = 3.17934353405361E+00 XC energy =-4.92125119949027E+00 Ewald energy =-3.13949860802567E+01 PspCore energy = 5.83273807731925E+00 Loc. psp. energy=-3.10930145700428E+00 NL psp energy=-2.22343679549403E+01 >>>>> Internal E=-2.85071233211882E+01 -kT*entropy =-8.08747073428151E-04 >>>>>>>>> Etotal=-2.85079320682617E+01 Other information on the energy : Total energy(eV)=-7.75740300809348E+02 ; Band energy (Ha)= -1.2460106037E+00 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.88437315E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.88437315E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.88437315E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 5.5440E-01 GPa] - sigma(1 1)= -5.54401649E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -5.54401649E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -5.54401649E-01 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 7.3019017470E+00 7.3019017470E+00 7.3019017470E+00 Bohr amu 1.06420000E+02 ecut 2.50000000E+01 Hartree etotal -2.8507932068E+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 2.92076070E+01 kptopt 1 kptrlatt 4 -4 4 -4 4 4 -4 -4 4 P mkmem 10 natom 1 nband 6 ngfft 24 24 24 nkpt 10 nstep 25 nsym 48 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.625128 0.000000 2.000000 2.000000 2.000000 2.000000 1.993301 0.000379 2.000000 2.000000 2.000000 2.000000 1.999990 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.104505 2.000000 2.000000 2.000000 2.000000 1.999950 0.000000 2.000000 2.000000 2.000000 1.999991 0.245789 0.000000 2.000000 2.000000 2.000000 2.000000 1.348867 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.999864 1.999864 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 -1.8843731483E-05 -1.8843731483E-05 -1.8843731483E-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 46.00000 ================================================================================ - Total cpu time (s,m,h): 16.1 0.27 0.004 - Total wall clock time (s,m,h): 16.1 0.27 0.004 - 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) 9.680 60.1 9.703 60.2 3876 - nonlop(apply) 1.459 9.1 1.466 9.1 3876 - fourwf(den) 0.787 4.9 0.783 4.9 603 - cgwf-O(npw) 0.551 3.4 0.557 3.5 -1 - projbd 0.545 3.4 0.472 2.9 6192 - pspini 0.533 3.3 0.533 3.3 1 - timing timab 0.426 2.6 0.425 2.6 10 - fourdp 0.326 2.0 0.314 1.9 152 - xc:pot/=fourdp 0.258 1.6 0.271 1.7 12 - getghc-other 0.229 1.4 0.257 1.6 -1 - nonlop(forces) 0.227 1.4 0.238 1.5 660 - vtorho(4)-mkrho 0.205 1.3 0.200 1.2 22 - vtowfk(ssdiag) 0.170 1.1 0.176 1.1 -1 - forces 0.125 0.8 0.123 0.8 11 - invars2 0.123 0.8 0.123 0.8 1 - vtorho-kpt loop 0.107 0.7 0.094 0.6 11 - 41 others 0.258 1.6 0.272 1.7 - subtotal 16.008 99.4 16.007 99.4 ================================================================================ Calculation completed. Delivered 5 WARNINGs and 0 COMMENTs to log file. +Overall time at end (sec) : cpu= 16.1 wall= 16.1