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 25 Apr 2005. - input file -> gs.096 - output file -> gs_096.out - root for input files -> agi - root for output files -> ago 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 = 7 mffmem = 1 P mgfft = 27 mkmem = 10 mpssoang= 4 mpw = 674 mqgrid = 1201 natom = 1 nfft = 19683 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 6.015 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.722 Mbytes ; DEN or POT disk file : 0.152 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 7.6244779965E+00 7.6244779965E+00 7.6244779965E+00 Bohr amu 1.07868200E+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 3.04979120E+01 kptopt 1 kptrlatt 4 -4 4 -4 4 4 -4 -4 4 P mkmem 10 natom 1 nband 7 ngfft 27 27 27 nkpt 10 nstep 25 nsym 48 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 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 47.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 3.8122390 3.8122390 G(1)= -0.1311565 0.1311565 0.1311565 R(2)= 3.8122390 0.0000000 3.8122390 G(2)= 0.1311565 -0.1311565 0.1311565 R(3)= 3.8122390 3.8122390 0.0000000 G(3)= 0.1311565 0.1311565 -0.1311565 Unit cell volume ucvol= 1.1080781E+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= 27 27 27 ecut(hartree)= 25.000 => boxcut(ratio)= 2.14578 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is ag.fhi - pspatm: opening atomic psp file ag.fhi OPIUM generated Ag potential 47.00000 11.00000 50425 znucl, zion, pspdat 6 2 3 3 1144 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg 1.013085 amesh (Hamman grid) pspatm: epsatm= 64.20473621 --- l ekb(1:nproj) --> 0 1.090000 1 1.497373 2 -7.537869 pspatm: atomic psp has been read and splines computed 7.06252098E+02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 7 bands with npw= 656 for ikpt= 1 P newkpt: treating 7 bands with npw= 659 for ikpt= 2 P newkpt: treating 7 bands with npw= 658 for ikpt= 3 P newkpt: treating 7 bands with npw= 663 for ikpt= 4 P newkpt: treating 7 bands with npw= 650 for ikpt= 5 P newkpt: treating 7 bands with npw= 674 for ikpt= 6 P newkpt: treating 7 bands with npw= 666 for ikpt= 7 P newkpt: treating 7 bands with npw= 665 for ikpt= 8 P newkpt: treating 7 bands with npw= 652 for ikpt= 9 P newkpt: treating 7 bands with npw= 658 for ikpt= 10 setup2: Arith. and geom. avg. npw (full set) are 661.469 661.439 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -35.548206715134 -3.555E+01 1.087E+00 2.390E+03 0.000E+00 0.000E+00 ETOT 2 -36.178722109268 -6.305E-01 9.344E-03 3.561E+02 0.000E+00 0.000E+00 ETOT 3 -36.317309682059 -1.386E-01 5.854E-03 3.814E+01 0.000E+00 0.000E+00 ETOT 4 -36.323925044076 -6.615E-03 7.406E-04 6.166E+00 0.000E+00 0.000E+00 ETOT 5 -36.325875292479 -1.950E-03 1.262E-04 4.258E+00 0.000E+00 0.000E+00 ETOT 6 -36.326292209270 -4.169E-04 3.011E-05 1.434E+00 0.000E+00 0.000E+00 ETOT 7 -36.326485647451 -1.934E-04 6.861E-05 7.628E-03 0.000E+00 0.000E+00 ETOT 8 -36.326471043006 1.460E-05 8.244E-06 5.550E-02 0.000E+00 0.000E+00 ETOT 9 -36.326484603585 -1.356E-05 3.383E-06 1.989E-02 0.000E+00 0.000E+00 ETOT 10 -36.326483878246 7.253E-07 9.757E-07 2.052E-02 0.000E+00 0.000E+00 ETOT 11 -36.326484631049 -7.528E-07 4.307E-07 2.075E-02 0.000E+00 0.000E+00 At SCF step 11, etot is converged : for the second time, diff in etot= 7.528E-07 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.35994521E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.35994521E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 6.35994521E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 1.1480E-08; max= 4.3073E-07 -0.1250 -0.2500 0.0000 1 5.32767E-08 kpt; spin; max resid(k); each band: 1.16E-09 2.17E-09 2.50E-09 1.15E-09 1.70E-09 1.36E-09 5.33E-08 -0.1250 0.5000 0.0000 1 3.38154E-09 kpt; spin; max resid(k); each band: 2.36E-09 2.78E-09 9.37E-10 2.30E-09 5.79E-10 2.10E-09 3.38E-09 -0.2500 -0.3750 0.0000 1 4.35819E-09 kpt; spin; max resid(k); each band: 2.84E-09 3.12E-09 2.25E-09 1.55E-09 6.32E-10 1.90E-09 4.36E-09 -0.1250 -0.3750 0.1250 1 1.27884E-08 kpt; spin; max resid(k); each band: 2.33E-09 3.51E-09 2.06E-09 2.26E-09 3.00E-09 2.58E-09 1.28E-08 -0.1250 0.2500 0.0000 1 1.78480E-08 kpt; spin; max resid(k); each band: 2.86E-09 1.94E-09 3.12E-09 6.33E-10 1.58E-09 1.98E-09 1.78E-08 -0.2500 0.3750 0.0000 1 7.07623E-09 kpt; spin; max resid(k); each band: 2.62E-09 4.32E-09 2.87E-09 1.53E-09 7.19E-10 4.18E-09 7.08E-09 -0.3750 0.5000 0.0000 1 4.30729E-07 kpt; spin; max resid(k); each band: 5.03E-09 3.42E-09 1.12E-09 1.12E-09 5.37E-10 1.93E-09 4.31E-07 -0.2500 0.5000 0.1250 1 1.04391E-08 kpt; spin; max resid(k); each band: 4.39E-09 4.02E-09 1.56E-09 2.29E-09 1.65E-09 3.79E-09 1.04E-08 -0.1250 0.0000 0.0000 1 1.33773E-07 kpt; spin; max resid(k); each band: 2.37E-10 2.29E-09 1.50E-09 1.29E-09 1.50E-09 1.26E-09 1.34E-07 -0.3750 0.0000 0.0000 1 3.10209E-09 kpt; spin; max resid(k); each band: 2.69E-09 1.75E-09 1.86E-09 1.08E-09 1.19E-09 1.80E-09 3.10E-09 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= 7.624477996512 7.624477996512 7.624477996512 bohr = 4.034700000000 4.034700000000 4.034700000000 angstroms Fermi (or HOMO) energy (hartree) = -0.07646 Average Vxc (hartree)= -0.45121 Eigenvalues (hartree) for nkpt= 10 k points: kpt# 1, nband= 7, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord) -0.31336 -0.26820 -0.24096 -0.23550 -0.21163 -0.19987 0.42808 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 kpt# 2, nband= 7, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord) -0.30564 -0.25929 -0.24386 -0.21262 -0.17827 -0.06056 0.09290 occupation numbers for kpt# 2 2.00000 2.00000 2.00000 2.00000 2.00000 0.00035 0.00000 kpt# 3, nband= 7, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord) -0.29651 -0.28655 -0.22616 -0.21303 -0.18343 -0.14311 0.32973 occupation numbers for kpt# 3 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 kpt# 4, nband= 7, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord) -0.28763 -0.26471 -0.25200 -0.22157 -0.19068 -0.07941 0.21091 occupation numbers for kpt# 4 2.00000 2.00000 2.00000 2.00000 2.00000 1.66649 0.00000 kpt# 5, nband= 7, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord) -0.29858 -0.25491 -0.24164 -0.23813 -0.21327 -0.16435 0.30610 occupation numbers for kpt# 5 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 kpt# 6, nband= 7, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord) -0.28829 -0.26613 -0.24176 -0.22400 -0.18936 0.01319 0.12150 occupation numbers for kpt# 6 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 kpt# 7, nband= 7, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord) -0.30909 -0.30252 -0.19538 -0.19099 -0.17409 -0.01928 0.23420 occupation numbers for kpt# 7 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 kpt# 8, nband= 7, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord) -0.29108 -0.27963 -0.24234 -0.20720 -0.17724 0.05721 0.15155 occupation numbers for kpt# 8 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 kpt# 9, nband= 7, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord) -0.35194 -0.25594 -0.24765 -0.24765 -0.21239 -0.21239 0.52811 occupation numbers for kpt# 9 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 kpt# 10, nband= 7, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord) -0.31263 -0.25004 -0.25004 -0.18810 -0.18810 -0.16754 0.17852 occupation numbers for kpt# 10 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 ,Min el dens= 1.8952E-05 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next min= 1.0888E-02 el/bohr^3 at reduced coord. 0.0370 0.0000 0.0000 ,Max el dens= 6.6534E-01 el/bohr^3 at reduced coord. 0.1481 0.8519 0.9259 , next max= 6.6534E-01 el/bohr^3 at reduced coord. 0.0741 0.8519 0.9259 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 2.93123288561667E+01 Hartree energy = 5.50410303307333E+00 XC energy =-5.66492648052989E+00 Ewald energy =-3.63807405058806E+01 PspCore energy = 6.37366739143706E+00 Loc. psp. energy=-6.01605810509611E+00 NL psp energy=-2.94545476813720E+01 >>>>> Internal E=-3.63261734922016E+01 -kT*entropy =-3.11138847287395E-04 >>>>>>>>> Etotal=-3.63264846310489E+01 Other information on the energy : Total energy(eV)=-9.88493940828812E+02 ; Band energy (Ha)= -2.5748404809E+00 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.35994521E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.35994521E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 6.35994521E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.8712E+00 GPa] - sigma(1 1)= 1.87116024E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.87116024E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.87116024E+00 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 7.6244779965E+00 7.6244779965E+00 7.6244779965E+00 Bohr amu 1.07868200E+02 ecut 2.50000000E+01 Hartree etotal -3.6326484631E+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 3.04979120E+01 kptopt 1 kptrlatt 4 -4 4 -4 4 4 -4 -4 4 P mkmem 10 natom 1 nband 7 ngfft 27 27 27 nkpt 10 nstep 25 nsym 48 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000350 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.666491 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 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 0.000000 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 6.3599452093E-05 6.3599452093E-05 6.3599452093E-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 47.00000 ================================================================================ - Total cpu time (s,m,h): 25.6 0.43 0.007 - Total wall clock time (s,m,h): 25.6 0.43 0.007 - 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) 17.604 68.9 17.566 68.7 4491 - nonlop(apply) 2.055 8.0 2.175 8.5 4491 - fourwf(den) 1.307 5.1 1.305 5.1 629 - projbd 0.670 2.6 0.621 2.4 7162 - cgwf-O(npw) 0.582 2.3 0.579 2.3 -1 - pspini 0.533 2.1 0.535 2.1 1 - timing timab 0.422 1.7 0.421 1.6 10 - nonlop(forces) 0.387 1.5 0.363 1.4 770 - getghc-other 0.346 1.4 0.326 1.3 -1 - vtorho(4)-mkrho 0.268 1.0 0.268 1.0 22 - vtowfk(ssdiag) 0.248 1.0 0.254 1.0 -1 - fourdp 0.189 0.7 0.188 0.7 56 - forces 0.170 0.7 0.171 0.7 11 - 44 others 0.633 2.5 0.650 2.5 - subtotal 25.412 99.4 25.422 99.5 ================================================================================ Calculation completed. Delivered 0 WARNINGs and 0 COMMENTs to log file. +Overall time at end (sec) : cpu= 25.6 wall= 25.6