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 : Tue 26 Apr 2005. - input file -> gs.100 - output file -> gs_100.out - root for input files -> pti - root for output files -> pto 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 = 611 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 5.307 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.561 Mbytes ; DEN or POT disk file : 0.107 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 7.4077264100E+00 7.4077264100E+00 7.4077264100E+00 Bohr amu 1.95080000E+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 2.96309056E+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 78.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 3.7038632 3.7038632 G(1)= -0.1349942 0.1349942 0.1349942 R(2)= 3.7038632 0.0000000 3.7038632 G(2)= 0.1349942 -0.1349942 0.1349942 R(3)= 3.7038632 3.7038632 0.0000000 G(3)= 0.1349942 0.1349942 -0.1349942 Unit cell volume ucvol= 1.0162366E+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= 24 24 24 ecut(hartree)= 25.000 => boxcut(ratio)= 2.03566 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is pt.fhi - pspatm: opening atomic psp file pt.fhi OPIUM generated Pt potential 78.00000 10.00000 50426 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= 73.04065553 --- l ekb(1:nproj) --> 0 0.850000 1 2.756766 2 -7.396158 pspatm: atomic psp has been read and splines computed 7.30406555E+02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 6 bands with npw= 600 for ikpt= 1 P newkpt: treating 6 bands with npw= 602 for ikpt= 2 P newkpt: treating 6 bands with npw= 610 for ikpt= 3 P newkpt: treating 6 bands with npw= 606 for ikpt= 4 P newkpt: treating 6 bands with npw= 605 for ikpt= 5 P newkpt: treating 6 bands with npw= 603 for ikpt= 6 P newkpt: treating 6 bands with npw= 611 for ikpt= 7 P newkpt: treating 6 bands with npw= 609 for ikpt= 8 P newkpt: treating 6 bands with npw= 591 for ikpt= 9 P newkpt: treating 6 bands with npw= 607 for ikpt= 10 setup2: Arith. and geom. avg. npw (full set) are 605.656 605.641 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -25.890539749487 -2.589E+01 9.061E-01 4.289E+02 0.000E+00 0.000E+00 ETOT 2 -26.278406283336 -3.879E-01 4.401E-02 8.973E+00 0.000E+00 0.000E+00 ETOT 3 -26.283613768314 -5.207E-03 1.924E-02 2.519E+00 0.000E+00 0.000E+00 ETOT 4 -26.284313160578 -6.994E-04 8.753E-03 8.403E-02 0.000E+00 0.000E+00 ETOT 5 -26.284382060364 -6.890E-05 9.087E-03 5.962E-03 0.000E+00 0.000E+00 ETOT 6 -26.284386447901 -4.388E-06 1.779E-03 1.171E-04 0.000E+00 0.000E+00 ETOT 7 -26.284387059673 -6.118E-07 1.797E-03 3.513E-06 0.000E+00 0.000E+00 ETOT 8 -26.284387160091 -1.004E-07 2.981E-04 2.745E-05 0.000E+00 0.000E+00 At SCF step 8, etot is converged : for the second time, diff in etot= 1.004E-07 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.37793231E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.37793231E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.37793231E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 5.2706E-06; max= 2.9810E-04 -0.1250 -0.2500 0.0000 1 5.79929E-12 kpt; spin; max resid(k); each band: 5.80E-12 2.65E-12 5.14E-12 1.96E-12 5.79E-12 3.65E-12 -0.1250 0.5000 0.0000 1 7.92140E-07 kpt; spin; max resid(k); each band: 4.10E-12 6.50E-11 2.35E-10 8.21E-11 7.92E-07 4.65E-07 -0.2500 -0.3750 0.0000 1 3.45518E-11 kpt; spin; max resid(k); each band: 1.25E-11 4.67E-12 6.24E-12 3.15E-12 3.46E-11 6.15E-12 -0.1250 -0.3750 0.1250 1 1.64637E-08 kpt; spin; max resid(k); each band: 1.54E-11 3.34E-11 1.14E-11 4.49E-11 8.70E-10 1.65E-08 -0.1250 0.2500 0.0000 1 5.22232E-11 kpt; spin; max resid(k); each band: 1.70E-11 1.59E-11 1.65E-11 4.66E-12 7.88E-12 5.22E-11 -0.2500 0.3750 0.0000 1 1.65331E-05 kpt; spin; max resid(k); each band: 2.50E-12 3.71E-11 4.05E-11 4.49E-10 1.11E-07 1.65E-05 -0.3750 0.5000 0.0000 1 1.10531E-09 kpt; spin; max resid(k); each band: 1.22E-11 3.65E-12 1.65E-11 4.22E-10 4.78E-10 1.11E-09 -0.2500 0.5000 0.1250 1 2.98099E-04 kpt; spin; max resid(k); each band: 2.27E-11 2.79E-11 3.33E-11 4.80E-09 2.07E-07 2.98E-04 -0.1250 0.0000 0.0000 1 6.27621E-12 kpt; spin; max resid(k); each band: 2.52E-12 6.28E-12 2.17E-12 2.22E-12 2.35E-12 2.54E-12 -0.3750 0.0000 0.0000 1 8.63782E-10 kpt; spin; max resid(k); each band: 1.35E-11 4.13E-12 2.00E-11 2.43E-11 1.33E-11 8.64E-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= 7.407726409975 7.407726409975 7.407726409975 bohr = 3.920000000000 3.920000000000 3.920000000000 angstroms Fermi (or HOMO) energy (hartree) = -0.06320 Average Vxc (hartree)= -0.47718 Eigenvalues (hartree) for nkpt= 10 k points: kpt# 1, nband= 6, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord) -0.36219 -0.23685 -0.18521 -0.17367 -0.14044 -0.10531 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) -0.31528 -0.22014 -0.19010 -0.15897 -0.06115 0.00678 occupation numbers for kpt# 2 2.00000 2.00000 2.00000 2.00000 0.49317 0.00000 kpt# 3, nband= 6, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord) -0.30636 -0.27119 -0.18708 -0.13323 -0.07348 -0.07225 occupation numbers for kpt# 3 2.00000 2.00000 2.00000 2.00000 1.99258 1.98559 kpt# 4, nband= 6, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord) -0.28681 -0.23494 -0.22281 -0.15388 -0.09080 0.00728 occupation numbers for kpt# 4 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 kpt# 5, nband= 6, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord) -0.32817 -0.22517 -0.19784 -0.17915 -0.13279 -0.06531 occupation numbers for kpt# 5 2.00000 2.00000 2.00000 2.00000 2.00000 1.51859 kpt# 6, nband= 6, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord) -0.28027 -0.24011 -0.19980 -0.15529 -0.08474 0.07942 occupation numbers for kpt# 6 2.00000 2.00000 2.00000 2.00000 1.99998 0.00000 kpt# 7, nband= 6, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord) -0.31223 -0.29418 -0.12143 -0.08991 -0.05238 0.04014 occupation numbers for kpt# 7 2.00000 2.00000 2.00000 2.00000 0.00554 0.00000 kpt# 8, nband= 6, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord) -0.28058 -0.25918 -0.20076 -0.12638 -0.06026 0.13305 occupation numbers for kpt# 8 2.00000 2.00000 2.00000 2.00000 0.33563 0.00000 kpt# 9, nband= 6, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord) -0.41374 -0.21159 -0.19446 -0.19446 -0.12939 -0.12939 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) -0.33374 -0.20042 -0.20042 -0.15640 -0.08224 -0.08224 occupation numbers for kpt# 10 2.00000 2.00000 2.00000 2.00000 1.99994 1.99994 ,Min el dens= 7.4789E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next min= 7.2744E-03 el/bohr^3 at reduced coord. 0.0417 0.0000 0.0000 ,Max el dens= 4.1676E-01 el/bohr^3 at reduced coord. 0.1250 0.8750 0.8750 , next max= 4.1676E-01 el/bohr^3 at reduced coord. 0.8750 0.1250 0.8750 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 1.94960308913006E+01 Hartree energy = 1.91802771674622E+00 XC energy =-4.52098039876932E+00 Ewald energy =-3.09464862791102E+01 PspCore energy = 7.18736749452350E+00 Loc. psp. energy=-1.07970262309818E+00 NL psp energy=-1.83379198142457E+01 >>>>> Internal E=-2.62836630126530E+01 -kT*entropy =-7.24147437711764E-04 >>>>>>>>> Etotal=-2.62843871600907E+01 Other information on the energy : Total energy(eV)=-7.15234565360092E+02 ; Band energy (Ha)= -1.9772807502E+00 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.37793231E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.37793231E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.37793231E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -9.9382E-01 GPa] - sigma(1 1)= 9.93821868E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 9.93821868E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 9.93821868E-01 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 7.4077264100E+00 7.4077264100E+00 7.4077264100E+00 Bohr amu 1.95080000E+02 ecut 2.50000000E+01 Hartree etotal -2.6284387160E+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 2.96309056E+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 0.493171 0.000000 2.000000 2.000000 2.000000 2.000000 1.992583 1.985587 2.000000 2.000000 2.000000 2.000000 1.999999 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.518593 2.000000 2.000000 2.000000 2.000000 1.999984 0.000000 2.000000 2.000000 2.000000 1.999999 0.005541 0.000000 2.000000 2.000000 2.000000 2.000000 0.335626 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.999937 1.999937 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 3.3779323108E-05 3.3779323108E-05 3.3779323108E-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 78.00000 ================================================================================ - Total cpu time (s,m,h): 12.5 0.21 0.003 - Total wall clock time (s,m,h): 12.6 0.21 0.003 - 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) 7.445 59.4 7.485 59.6 2990 - nonlop(apply) 1.146 9.1 1.102 8.8 2990 - fourwf(den) 0.561 4.5 0.570 4.5 439 - pspini 0.535 4.3 0.536 4.3 1 - timing timab 0.430 3.4 0.432 3.4 10 - cgwf-O(npw) 0.393 3.1 0.407 3.2 -1 - projbd 0.344 2.7 0.337 2.7 4780 - fourdp 0.240 1.9 0.230 1.8 113 - xc:pot/=fourdp 0.186 1.5 0.216 1.7 9 - nonlop(forces) 0.180 1.4 0.166 1.3 480 - getghc-other 0.178 1.4 0.174 1.4 -1 - vtorho(4)-mkrho 0.158 1.3 0.162 1.3 16 - vtowfk(ssdiag) 0.141 1.1 0.147 1.2 -1 - invars2 0.125 1.0 0.123 1.0 1 - forces 0.090 0.7 0.089 0.7 8 - vtorho-kpt loop 0.064 0.5 0.066 0.5 8 - 41 others 0.232 1.9 0.239 1.9 - subtotal 12.447 99.3 12.481 99.4 ================================================================================ Calculation completed. Delivered 5 WARNINGs and 0 COMMENTs to log file. +Overall time at end (sec) : cpu= 12.5 wall= 12.6