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.103 - output file -> gs_103.out - root for input files -> aui - root for output files -> auo 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 = 7 mffmem = 1 P mgfft = 27 mkmem = 10 mpssoang= 4 mpw = 709 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 7.019 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.759 Mbytes ; DEN or POT disk file : 0.152 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 7.7856716350E+00 7.7856716350E+00 7.7856716350E+00 Bohr amu 1.96966540E+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 3.11426865E+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 79.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 3.8928358 3.8928358 G(1)= -0.1284411 0.1284411 0.1284411 R(2)= 3.8928358 0.0000000 3.8928358 G(2)= 0.1284411 -0.1284411 0.1284411 R(3)= 3.8928358 3.8928358 0.0000000 G(3)= 0.1284411 0.1284411 -0.1284411 Unit cell volume ucvol= 1.1798540E+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)= 2.10135 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is au.fhi - pspatm: opening atomic psp file au.fhi OPIUM generated Au potential 79.00000 11.00000 50425 znucl, zion, pspdat 6 11 3 3 1157 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg 1.013085 amesh (Hamman grid) pspatm: epsatm= 75.28669972 --- l ekb(1:nproj) --> 0 0.950000 1 1.725811 2 -7.578545 pspatm: atomic psp has been read and splines computed 8.28153697E+02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 7 bands with npw= 697 for ikpt= 1 P newkpt: treating 7 bands with npw= 707 for ikpt= 2 P newkpt: treating 7 bands with npw= 703 for ikpt= 3 P newkpt: treating 7 bands with npw= 700 for ikpt= 4 P newkpt: treating 7 bands with npw= 705 for ikpt= 5 P newkpt: treating 7 bands with npw= 702 for ikpt= 6 P newkpt: treating 7 bands with npw= 706 for ikpt= 7 P newkpt: treating 7 bands with npw= 709 for ikpt= 8 P newkpt: treating 7 bands with npw= 706 for ikpt= 9 P newkpt: treating 7 bands with npw= 709 for ikpt= 10 setup2: Arith. and geom. avg. npw (full set) are 704.031 704.021 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -32.699328701905 -3.270E+01 8.972E-01 1.006E+03 0.000E+00 0.000E+00 ETOT 2 -33.166955706641 -4.676E-01 6.030E-03 7.880E+01 0.000E+00 0.000E+00 ETOT 3 -33.197346816427 -3.039E-02 2.876E-03 1.325E+01 0.000E+00 0.000E+00 ETOT 4 -33.199428478754 -2.082E-03 1.014E-03 6.227E-01 0.000E+00 0.000E+00 ETOT 5 -33.199667675520 -2.392E-04 7.690E-04 9.353E-02 0.000E+00 0.000E+00 ETOT 6 -33.199677130939 -9.455E-06 1.215E-04 1.631E-02 0.000E+00 0.000E+00 ETOT 7 -33.199681472055 -4.341E-06 1.285E-04 1.622E-04 0.000E+00 0.000E+00 ETOT 8 -33.199681500766 -2.871E-08 1.862E-05 4.684E-05 0.000E+00 0.000E+00 ETOT 9 -33.199681512606 -1.184E-08 1.941E-05 3.415E-05 0.000E+00 0.000E+00 At SCF step 9, etot is converged : for the second time, diff in etot= 1.184E-08 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.69465892E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.69465892E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -6.69465892E-06 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 2.7743E-07; max= 1.9407E-05 -0.1250 -0.2500 0.0000 1 3.49695E-09 kpt; spin; max resid(k); each band: 6.28E-11 1.07E-10 4.62E-11 2.84E-11 7.14E-11 8.03E-12 3.50E-09 -0.1250 0.5000 0.0000 1 2.31629E-10 kpt; spin; max resid(k); each band: 2.09E-10 9.05E-12 8.84E-12 2.01E-10 4.41E-12 2.32E-10 2.28E-10 -0.2500 -0.3750 0.0000 1 6.00602E-10 kpt; spin; max resid(k); each band: 1.63E-10 1.12E-10 1.98E-10 1.13E-11 3.43E-12 2.12E-10 6.01E-10 -0.1250 -0.3750 0.1250 1 2.30989E-10 kpt; spin; max resid(k); each band: 2.02E-10 7.54E-11 1.79E-10 7.95E-11 5.56E-11 2.07E-10 2.31E-10 -0.1250 0.2500 0.0000 1 3.18808E-10 kpt; spin; max resid(k); each band: 1.32E-10 1.75E-10 6.50E-11 1.67E-11 1.27E-11 7.82E-11 3.19E-10 -0.2500 0.3750 0.0000 1 6.04791E-10 kpt; spin; max resid(k); each band: 1.84E-10 1.24E-10 2.51E-10 9.95E-12 8.01E-11 1.93E-10 6.05E-10 -0.3750 0.5000 0.0000 1 7.15432E-10 kpt; spin; max resid(k); each band: 9.18E-11 5.43E-11 3.10E-10 4.95E-11 7.25E-11 3.02E-10 7.15E-10 -0.2500 0.5000 0.1250 1 4.01130E-10 kpt; spin; max resid(k); each band: 9.65E-11 1.00E-10 2.76E-10 7.93E-11 2.37E-10 4.01E-10 1.99E-10 -0.1250 0.0000 0.0000 1 1.94070E-05 kpt; spin; max resid(k); each band: 1.34E-11 1.28E-10 4.95E-12 8.95E-12 5.91E-12 2.62E-12 1.94E-05 -0.3750 0.0000 0.0000 1 2.43500E-10 kpt; spin; max resid(k); each band: 1.99E-10 1.44E-11 2.73E-11 1.31E-10 1.23E-11 1.74E-11 2.44E-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= 7.785671634974 7.785671634974 7.785671634974 bohr = 4.120000000000 4.120000000000 4.120000000000 angstroms Fermi (or HOMO) energy (hartree) = -0.07306 Average Vxc (hartree)= -0.44900 Eigenvalues (hartree) for nkpt= 10 k points: kpt# 1, nband= 7, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord) -0.35894 -0.26018 -0.22438 -0.21710 -0.19266 -0.17046 0.40347 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) -0.31783 -0.24780 -0.22794 -0.19679 -0.14108 -0.06037 0.06090 occupation numbers for kpt# 2 2.00000 2.00000 2.00000 2.00000 2.00000 0.00200 0.00000 kpt# 3, nband= 7, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord) -0.30966 -0.28419 -0.22119 -0.18846 -0.14832 -0.13908 0.29580 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) -0.29542 -0.25585 -0.24859 -0.20156 -0.15929 -0.07602 0.18187 occupation numbers for kpt# 4 2.00000 2.00000 2.00000 2.00000 2.00000 1.66567 0.00000 kpt# 5, nband= 7, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord) -0.32933 -0.24997 -0.23179 -0.22049 -0.18841 -0.14021 0.28176 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) -0.29101 -0.25928 -0.23013 -0.20297 -0.15632 -0.00203 0.10324 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) -0.31287 -0.30101 -0.17266 -0.15912 -0.13532 -0.03090 0.16832 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) -0.28968 -0.27438 -0.23176 -0.18219 -0.14007 0.04230 0.11538 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) -0.40358 -0.24340 -0.23217 -0.23217 -0.18695 -0.18695 0.48965 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) -0.33276 -0.23553 -0.23553 -0.18522 -0.15469 -0.15469 0.15479 occupation numbers for kpt# 10 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 ,Min el dens= 5.8500E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next min= 7.2288E-03 el/bohr^3 at reduced coord. 0.0370 0.0000 0.0000 ,Max el dens= 4.8696E-01 el/bohr^3 at reduced coord. 0.1481 0.8519 0.8889 , next max= 4.8696E-01 el/bohr^3 at reduced coord. 0.1111 0.8519 0.8889 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 2.36839397711542E+01 Hartree energy = 3.73165063345505E+00 XC energy =-5.25390990730530E+00 Ewald energy =-3.56275178929797E+01 PspCore energy = 7.01912031513302E+00 Loc. psp. energy=-4.09550355694751E+00 NL psp energy=-2.26571471438377E+01 >>>>> Internal E=-3.31993677813279E+01 -kT*entropy =-3.13731278566820E-04 >>>>>>>>> Etotal=-3.31996815126064E+01 Other information on the energy : Total energy(eV)=-9.03409298917075E+02 ; Band energy (Ha)= -2.4448300507E+00 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.69465892E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.69465892E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -6.69465892E-06 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.9696E-01 GPa] - sigma(1 1)= -1.96963640E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.96963640E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.96963640E-01 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 7.7856716350E+00 7.7856716350E+00 7.7856716350E+00 Bohr amu 1.96966540E+02 ecut 2.50000000E+01 Hartree etotal -3.3199681513E+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 3.11426865E+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 0.001996 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 1.665669 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 -6.6946589228E-06 -6.6946589229E-06 -6.6946589228E-06 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 79.00000 ================================================================================ - Total cpu time (s,m,h): 22.1 0.37 0.006 - Total wall clock time (s,m,h): 22.1 0.37 0.006 - 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) 14.771 66.9 14.731 66.8 3834 - nonlop(apply) 1.840 8.3 1.851 8.4 3834 - fourwf(den) 1.076 4.9 1.084 4.9 521 - projbd 0.605 2.7 0.567 2.6 6128 - pspini 0.531 2.4 0.533 2.4 1 - cgwf-O(npw) 0.445 2.0 0.512 2.3 -1 - timing timab 0.414 1.9 0.414 1.9 10 - fourdp 0.377 1.7 0.376 1.7 126 - nonlop(forces) 0.316 1.4 0.316 1.4 630 - xc:pot/=fourdp 0.293 1.3 0.287 1.3 10 - getghc-other 0.238 1.1 0.253 1.1 -1 - vtorho(4)-mkrho 0.217 1.0 0.216 1.0 18 - vtowfk(ssdiag) 0.199 0.9 0.196 0.9 -1 - forces 0.137 0.6 0.130 0.6 9 - invars2 0.121 0.5 0.122 0.6 1 - 42 others 0.387 1.8 0.377 1.7 - subtotal 21.969 99.5 21.965 99.5 ================================================================================ Calculation completed. Delivered 0 WARNINGs and 0 COMMENTs to log file. +Overall time at end (sec) : cpu= 22.1 wall= 22.1