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 : Wed 27 Apr 2005. - input file -> gs.096 - output file -> gs_096.out - root for input files -> rhi - root for output files -> rho 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 = 538 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 5.232 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.495 Mbytes ; DEN or POT disk file : 0.107 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 7.0826935165E+00 7.0826935165E+00 7.0826935165E+00 Bohr amu 1.02905500E+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 2.83307741E+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 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 45.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 3.5413468 3.5413468 G(1)= -0.1411892 0.1411892 0.1411892 R(2)= 3.5413468 0.0000000 3.5413468 G(2)= 0.1411892 -0.1411892 0.1411892 R(3)= 3.5413468 3.5413468 0.0000000 G(3)= 0.1411892 0.1411892 -0.1411892 Unit cell volume ucvol= 8.8825029E+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)= 2.12908 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is rh.fhi - pspatm: opening atomic psp file rh.fhi OPIUM generated Rh potential 45.00000 9.00000 50427 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= 40.21784809 --- l ekb(1:nproj) --> 0 1.750000 1 5.663898 2 -6.550630 pspatm: atomic psp has been read and splines computed 3.61960633E+02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 6 bands with npw= 538 for ikpt= 1 P newkpt: treating 6 bands with npw= 536 for ikpt= 2 P newkpt: treating 6 bands with npw= 535 for ikpt= 3 P newkpt: treating 6 bands with npw= 528 for ikpt= 4 P newkpt: treating 6 bands with npw= 531 for ikpt= 5 P newkpt: treating 6 bands with npw= 526 for ikpt= 6 P newkpt: treating 6 bands with npw= 523 for ikpt= 7 P newkpt: treating 6 bands with npw= 526 for ikpt= 8 P newkpt: treating 6 bands with npw= 534 for ikpt= 9 P newkpt: treating 6 bands with npw= 534 for ikpt= 10 setup2: Arith. and geom. avg. npw (full set) are 529.969 529.947 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -21.380753182292 -2.138E+01 7.061E-01 1.120E+03 0.000E+00 0.000E+00 ETOT 2 -21.804886061870 -4.241E-01 1.271E-02 3.086E+02 0.000E+00 0.000E+00 ETOT 3 -21.953954514632 -1.491E-01 1.138E-02 6.670E+00 0.000E+00 0.000E+00 ETOT 4 -21.954995812660 -1.041E-03 1.066E-03 1.456E-01 0.000E+00 0.000E+00 ETOT 5 -21.955024974435 -2.916E-05 3.054E-04 3.181E-02 0.000E+00 0.000E+00 ETOT 6 -21.955025534854 -5.604E-07 8.630E-05 1.339E-03 0.000E+00 0.000E+00 ETOT 7 -21.955026172697 -6.378E-07 2.582E-05 2.912E-05 0.000E+00 0.000E+00 At SCF step 7, etot is converged : for the second time, diff in etot= 6.378E-07 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.18090580E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.18090580E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.18090580E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 4.7660E-07; max= 2.5818E-05 -0.1250 -0.2500 0.0000 1 4.41310E-09 kpt; spin; max resid(k); each band: 3.74E-09 3.28E-09 1.34E-09 1.03E-09 4.41E-09 1.32E-10 -0.1250 0.5000 0.0000 1 1.03748E-07 kpt; spin; max resid(k); each band: 1.80E-09 1.44E-09 1.48E-09 1.97E-08 2.44E-08 1.04E-07 -0.2500 -0.3750 0.0000 1 1.45610E-08 kpt; spin; max resid(k); each band: 7.36E-09 2.90E-09 9.88E-09 8.80E-10 6.48E-10 1.46E-08 -0.1250 -0.3750 0.1250 1 1.84183E-08 kpt; spin; max resid(k); each band: 8.50E-09 5.89E-09 9.90E-09 3.80E-09 3.23E-09 1.84E-08 -0.1250 0.2500 0.0000 1 8.55016E-09 kpt; spin; max resid(k); each band: 8.55E-09 7.43E-09 4.99E-09 3.69E-10 3.66E-10 7.41E-09 -0.2500 0.3750 0.0000 1 2.35008E-06 kpt; spin; max resid(k); each band: 4.30E-09 7.69E-09 1.08E-08 5.58E-10 2.23E-09 2.35E-06 -0.3750 0.5000 0.0000 1 3.17004E-08 kpt; spin; max resid(k); each band: 4.72E-09 1.49E-09 1.89E-08 1.89E-09 2.74E-09 3.17E-08 -0.2500 0.5000 0.1250 1 2.58176E-05 kpt; spin; max resid(k); each band: 6.60E-09 4.59E-09 1.38E-08 5.03E-09 9.74E-09 2.58E-05 -0.1250 0.0000 0.0000 1 9.86737E-10 kpt; spin; max resid(k); each band: 2.93E-10 9.87E-10 3.37E-10 3.30E-10 1.22E-10 2.22E-10 -0.3750 0.0000 0.0000 1 7.72894E-09 kpt; spin; max resid(k); each band: 5.68E-09 2.87E-10 5.71E-10 7.73E-09 5.79E-10 2.77E-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= 7.082693516476 7.082693516476 7.082693516476 bohr = 3.748000000000 3.748000000000 3.748000000000 angstroms Fermi (or HOMO) energy (hartree) = 0.18553 Average Vxc (hartree)= -0.48076 Eigenvalues (hartree) for nkpt= 10 k points: kpt# 1, nband= 6, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord) -0.03826 0.03435 0.08711 0.09975 0.13756 0.16766 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 1.99988 kpt# 2, nband= 6, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord) -0.03103 0.04977 0.08193 0.12540 0.21060 0.30169 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) -0.01978 -0.00193 0.10429 0.14061 0.20000 0.22142 occupation numbers for kpt# 3 2.00000 2.00000 2.00000 2.00000 0.00076 0.00000 kpt# 4, nband= 6, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord) -0.00162 0.03517 0.05972 0.12101 0.18312 0.30842 occupation numbers for kpt# 4 2.00000 2.00000 2.00000 2.00000 1.57599 0.00000 kpt# 5, nband= 6, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord) -0.01871 0.05599 0.07590 0.09302 0.14011 0.21617 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) -0.00292 0.03210 0.07819 0.11746 0.18771 0.39877 occupation numbers for kpt# 6 2.00000 2.00000 2.00000 2.00000 0.46723 0.00000 kpt# 7, nband= 6, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord) -0.04466 -0.02867 0.16442 0.18288 0.21909 0.34920 occupation numbers for kpt# 7 2.00000 2.00000 1.99998 1.61648 0.00000 0.00000 kpt# 8, nband= 6, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord) -0.01252 0.01132 0.07890 0.14809 0.21219 0.44963 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) -0.08583 0.06056 0.07820 0.07820 0.14384 0.14384 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) -0.04186 0.07123 0.07123 0.15070 0.19020 0.19020 occupation numbers for kpt# 10 2.00000 2.00000 2.00000 2.00000 0.14555 0.14555 ,Min el dens= 2.8479E-05 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next min= 7.2358E-03 el/bohr^3 at reduced coord. 0.0417 0.0000 0.0000 ,Max el dens= 4.3889E-01 el/bohr^3 at reduced coord. 0.1250 0.8750 0.8750 , next max= 4.3889E-01 el/bohr^3 at reduced coord. 0.8750 0.1250 0.8750 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 1.93458114198203E+01 Hartree energy = 1.65825526473851E+00 XC energy =-4.12851030796445E+00 Ewald energy =-2.62169912575856E+01 PspCore energy = 4.07498469700245E+00 Loc. psp. energy=-3.00030254974624E+00 NL psp energy=-1.36875004692703E+01 >>>>> Internal E=-2.19542532030052E+01 -kT*entropy =-7.72969692064862E-04 >>>>>>>>> Etotal=-2.19550261726973E+01 Other information on the energy : Total energy(eV)=-5.97426658892830E+02 ; Band energy (Ha)= 5.9863090892E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.18090580E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.18090580E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.18090580E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -9.3585E-01 GPa] - sigma(1 1)= 9.35854675E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 9.35854675E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 9.35854675E-01 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 7.0826935165E+00 7.0826935165E+00 7.0826935165E+00 Bohr amu 1.02905500E+02 ecut 2.50000000E+01 Hartree etotal -2.1955026173E+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 2.83307741E+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 1.999880 2.000000 2.000000 2.000000 2.000000 0.000002 0.000000 2.000000 2.000000 2.000000 2.000000 0.000759 0.000000 2.000000 2.000000 2.000000 2.000000 1.575986 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.467225 0.000000 2.000000 2.000000 1.999980 1.616482 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.000001 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.145545 0.145545 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 3.1809058026E-05 3.1809058026E-05 3.1809058026E-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 45.00000 ================================================================================ - Total cpu time (s,m,h): 10.6 0.18 0.003 - Total wall clock time (s,m,h): 10.6 0.18 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) 6.375 60.3 6.332 59.9 2695 - nonlop(apply) 0.830 7.8 0.856 8.1 2695 - pspini 0.531 5.0 0.531 5.0 1 - fourwf(den) 0.467 4.4 0.473 4.5 379 - timing timab 0.422 4.0 0.421 4.0 10 - cgwf-O(npw) 0.277 2.6 0.247 2.3 -1 - projbd 0.223 2.1 0.278 2.6 4310 - fourdp 0.189 1.8 0.201 1.9 100 - getghc-other 0.180 1.7 0.162 1.5 -1 - xc:pot/=fourdp 0.164 1.6 0.164 1.6 8 - nonlop(forces) 0.129 1.2 0.127 1.2 420 - invars2 0.123 1.2 0.123 1.2 1 - vtorho(4)-mkrho 0.123 1.2 0.127 1.2 14 - vtowfk(ssdiag) 0.105 1.0 0.119 1.1 -1 - forces 0.080 0.8 0.077 0.7 7 - 42 others 0.277 2.6 0.266 2.5 - subtotal 10.496 99.3 10.504 99.3 ================================================================================ Calculation completed. Delivered 5 WARNINGs and 0 COMMENTs to log file. +Overall time at end (sec) : cpu= 10.6 wall= 10.6