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 : Thu 28 Apr 2005. - input file -> gs.100 - output file -> gs_100.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 = 6 mffmem = 1 P mgfft = 24 mkmem = 10 mpssoang= 4 mpw = 580 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 5.275 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.533 Mbytes ; DEN or POT disk file : 0.107 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 7.2565483200E+00 7.2565483200E+00 7.2565483200E+00 Bohr amu 1.92220000E+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 2.90261933E+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 10 nsym 48 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 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 77.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 3.6282742 3.6282742 G(1)= -0.1378066 0.1378066 0.1378066 R(2)= 3.6282742 0.0000000 3.6282742 G(2)= 0.1378066 -0.1378066 0.1378066 R(3)= 3.6282742 3.6282742 0.0000000 G(3)= 0.1378066 0.1378066 -0.1378066 Unit cell volume ucvol= 9.5527912E+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)= 2.07807 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is ir.optgga2.fhi - pspatm: opening atomic psp file ir.optgga2.fhi OPIUM generated Ir potential 77.00000 9.00000 50427 znucl, zion, pspdat 6 11 3 3 1156 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg 1.013085 amesh (Hamman grid) pspatm: epsatm= 71.44805722 --- l ekb(1:nproj) --> 0 0.850000 1 12.130893 2 -7.393081 pspatm: atomic psp has been read and splines computed 6.43032515E+02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 6 bands with npw= 571 for ikpt= 1 P newkpt: treating 6 bands with npw= 573 for ikpt= 2 P newkpt: treating 6 bands with npw= 571 for ikpt= 3 P newkpt: treating 6 bands with npw= 570 for ikpt= 4 P newkpt: treating 6 bands with npw= 574 for ikpt= 5 P newkpt: treating 6 bands with npw= 570 for ikpt= 6 P newkpt: treating 6 bands with npw= 570 for ikpt= 7 P newkpt: treating 6 bands with npw= 567 for ikpt= 8 P newkpt: treating 6 bands with npw= 567 for ikpt= 9 P newkpt: treating 6 bands with npw= 580 for ikpt= 10 setup2: Arith. and geom. avg. npw (full set) are 570.500 570.494 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -20.229053604120 -2.023E+01 9.067E-01 4.294E+02 0.000E+00 0.000E+00 ETOT 2 -20.472049628144 -2.430E-01 4.310E-02 4.441E+01 0.000E+00 0.000E+00 ETOT 3 -20.491815143151 -1.977E-02 2.672E-02 1.929E+00 0.000E+00 0.000E+00 ETOT 4 -20.492149685725 -3.345E-04 6.291E-03 4.744E-02 0.000E+00 0.000E+00 ETOT 5 -20.492161835101 -1.215E-05 4.139E-03 1.321E-02 0.000E+00 0.000E+00 ETOT 6 -20.492162294728 -4.596E-07 2.111E-03 5.924E-05 0.000E+00 0.000E+00 ETOT 7 -20.492162311191 -1.646E-08 1.202E-03 6.777E-06 0.000E+00 0.000E+00 At SCF step 7, etot is converged : for the second time, diff in etot= 1.646E-08 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.40846839E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.40846839E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -6.40846839E-06 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 2.1966E-05; max= 1.2023E-03 -0.1250 -0.2500 0.0000 1 1.34209E-10 kpt; spin; max resid(k); each band: 8.75E-11 6.12E-11 8.00E-11 5.82E-11 1.34E-10 8.10E-11 -0.1250 0.5000 0.0000 1 9.36909E-05 kpt; spin; max resid(k); each band: 6.51E-10 4.05E-09 7.56E-09 5.27E-09 9.79E-06 9.37E-05 -0.2500 -0.3750 0.0000 1 7.66362E-10 kpt; spin; max resid(k); each band: 4.25E-10 1.14E-10 7.42E-10 1.31E-10 7.66E-10 3.96E-10 -0.1250 -0.3750 0.1250 1 6.59111E-09 kpt; spin; max resid(k); each band: 5.01E-10 3.34E-10 3.84E-10 3.28E-10 1.33E-09 6.59E-09 -0.1250 0.2500 0.0000 1 4.73485E-10 kpt; spin; max resid(k); each band: 1.56E-10 3.07E-10 1.32E-10 9.60E-11 1.17E-10 4.73E-10 -0.2500 0.3750 0.0000 1 1.09289E-05 kpt; spin; max resid(k); each band: 1.26E-09 1.26E-09 2.35E-10 2.08E-09 2.32E-08 1.09E-05 -0.3750 0.5000 0.0000 1 4.68241E-07 kpt; spin; max resid(k); each band: 4.34E-10 4.46E-11 1.97E-09 1.65E-09 3.85E-08 4.68E-07 -0.2500 0.5000 0.1250 1 1.20229E-03 kpt; spin; max resid(k); each band: 7.99E-10 3.48E-10 6.27E-10 2.66E-09 6.12E-07 1.20E-03 -0.1250 0.0000 0.0000 1 3.55189E-11 kpt; spin; max resid(k); each band: 2.70E-11 1.38E-11 3.55E-11 1.43E-11 1.85E-11 1.81E-11 -0.3750 0.0000 0.0000 1 8.27062E-08 kpt; spin; max resid(k); each band: 3.96E-10 9.57E-11 5.99E-10 1.72E-10 2.33E-10 8.27E-08 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= 7.256548319975 7.256548319975 7.256548319975 bohr = 3.840000000000 3.840000000000 3.840000000000 angstroms Fermi (or HOMO) energy (hartree) = -0.04327 Average Vxc (hartree)= -0.48306 Eigenvalues (hartree) for nkpt= 10 k points: kpt# 1, nband= 6, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord) -0.36388 -0.22609 -0.16380 -0.14870 -0.10915 -0.06397 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 1.99997 kpt# 2, nband= 6, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord) -0.31663 -0.20744 -0.16964 -0.13870 -0.00781 0.05335 occupation numbers for kpt# 2 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 kpt# 3, nband= 6, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord) -0.30695 -0.26729 -0.16844 -0.09976 -0.03132 -0.02208 occupation numbers for kpt# 3 2.00000 2.00000 2.00000 2.00000 0.00299 0.00002 kpt# 4, nband= 6, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord) -0.28397 -0.22639 -0.20961 -0.12628 -0.04723 0.06406 occupation numbers for kpt# 4 2.00000 2.00000 2.00000 2.00000 1.79237 0.00000 kpt# 5, nband= 6, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord) -0.32798 -0.21281 -0.18010 -0.15612 -0.09903 -0.01608 occupation numbers for kpt# 5 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 kpt# 6, nband= 6, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord) -0.27708 -0.23272 -0.18335 -0.12789 -0.03835 0.13222 occupation numbers for kpt# 6 2.00000 2.00000 2.00000 2.00000 0.12868 0.00000 kpt# 7, nband= 6, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord) -0.31716 -0.29432 -0.09239 -0.04582 0.00355 0.09035 occupation numbers for kpt# 7 2.00000 2.00000 2.00000 1.60062 0.00000 0.00000 kpt# 8, nband= 6, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord) -0.28003 -0.25334 -0.18393 -0.09318 -0.00719 0.19363 occupation numbers for kpt# 8 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 kpt# 9, nband= 6, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord) -0.41963 -0.19493 -0.17352 -0.17352 -0.09404 -0.09404 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) -0.33664 -0.18187 -0.18187 -0.13987 -0.03520 -0.03520 occupation numbers for kpt# 10 2.00000 2.00000 2.00000 2.00000 0.02447 0.02447 ,Min el dens= 9.8872E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next min= 6.6793E-03 el/bohr^3 at reduced coord. 0.0417 0.0000 0.0000 ,Max el dens= 3.5439E-01 el/bohr^3 at reduced coord. 0.1250 0.8750 0.8750 , next max= 3.5439E-01 el/bohr^3 at reduced coord. 0.8750 0.1250 0.8750 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 1.61939230120586E+01 Hartree energy = 1.05190292559158E+00 XC energy =-3.85082165016575E+00 Ewald energy =-2.55888758420394E+01 PspCore energy = 6.73135740774630E+00 Loc. psp. energy= 1.00880364979494E-01 NL psp energy=-1.51300251644165E+01 >>>>> Internal E=-2.04916589462456E+01 -kT*entropy =-5.03364944975715E-04 >>>>>>>>> Etotal=-2.04921623111906E+01 Other information on the energy : Total energy(eV)=-5.57620107886216E+02 ; Band energy (Ha)= -1.7535546259E+00 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.40846839E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.40846839E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -6.40846839E-06 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.8854E-01 GPa] - sigma(1 1)= -1.88543625E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.88543625E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.88543625E-01 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 7.2565483200E+00 7.2565483200E+00 7.2565483200E+00 Bohr amu 1.92220000E+02 ecut 2.50000000E+01 Hartree etotal -2.0492162311E+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 2.90261933E+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 10 nsym 48 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 2.000000 1.999974 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.002994 0.000020 2.000000 2.000000 2.000000 2.000000 1.792367 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000001 2.000000 2.000000 2.000000 2.000000 0.128680 0.000000 2.000000 2.000000 2.000000 1.600617 0.000000 0.000000 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 2.000000 2.000000 2.000000 0.024470 0.024469 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 -6.4084683852E-06 -6.4084683852E-06 -6.4084683852E-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 77.00000 ================================================================================ - Total cpu time (s,m,h): 11.4 0.19 0.003 - Total wall clock time (s,m,h): 11.4 0.19 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) 6.707 59.0 6.686 58.7 2700 - nonlop(apply) 0.986 8.7 0.980 8.6 2700 - pspini 0.537 4.7 0.537 4.7 1 - fourwf(den) 0.492 4.3 0.511 4.5 380 - timing timab 0.422 3.7 0.421 3.7 10 - cgwf-O(npw) 0.348 3.1 0.320 2.8 -1 - projbd 0.297 2.6 0.331 2.9 4320 - fourdp 0.236 2.1 0.229 2.0 100 - xc:pot/=fourdp 0.186 1.6 0.184 1.6 8 - getghc-other 0.174 1.5 0.213 1.9 -1 - vtorho(4)-mkrho 0.137 1.2 0.135 1.2 14 - nonlop(forces) 0.137 1.2 0.143 1.3 420 - vtowfk(ssdiag) 0.133 1.2 0.132 1.2 -1 - invars2 0.121 1.1 0.123 1.1 1 - forces 0.076 0.7 0.077 0.7 7 - vtorho-kpt loop 0.070 0.6 0.061 0.5 7 - 41 others 0.223 2.0 0.218 1.9 - subtotal 11.281 99.3 11.301 99.2 ================================================================================ Calculation completed. Delivered 5 WARNINGs and 0 COMMENTs to log file. +Overall time at end (sec) : cpu= 11.4 wall= 11.4