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 20 Apr 2005. - input file -> gs.lda094a - output file -> gs_lda094a.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 = 2 lmnmax = 4 lnmax = 4 mband = 6 mffmem = 1 P mgfft = 36 mkmem = 10 mpssoang= 4 mpw = 2145 mqgrid = 1201 natom = 1 nfft = 46656 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 13.356 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 1.966 Mbytes ; DEN or POT disk file : 0.358 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 1.1254982033E+01 1.1254982033E+01 1.1254982033E+01 Bohr amu 8.76200000E+01 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 4.50199281E+01 kptopt 1 kptrlatt 4 -4 4 -4 4 4 -4 -4 4 P mkmem 10 natom 1 nband 6 ngfft 36 36 36 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-08 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 38.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.6274910 5.6274910 G(1)= -0.0888495 0.0888495 0.0888495 R(2)= 5.6274910 0.0000000 5.6274910 G(2)= 0.0888495 -0.0888495 0.0888495 R(3)= 5.6274910 5.6274910 0.0000000 G(3)= 0.0888495 0.0888495 -0.0888495 Unit cell volume ucvol= 3.5643014E+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= 36 36 36 ecut(hartree)= 25.000 => boxcut(ratio)= 2.00973 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is sr.fhi - pspatm: opening atomic psp file sr.fhi OPIUM generated Sr potential 38.00000 10.00000 50420 znucl, zion, pspdat 6 2 3 3 1138 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg 1.013085 amesh (Hamman grid) pspatm: epsatm= 47.19566505 --- l ekb(1:nproj) --> 0 -0.945000 1 -1.717233 2 -2.563808 pspatm: atomic psp has been read and splines computed 4.71956651E+02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 6 bands with npw= 2118 for ikpt= 1 P newkpt: treating 6 bands with npw= 2128 for ikpt= 2 P newkpt: treating 6 bands with npw= 2122 for ikpt= 3 P newkpt: treating 6 bands with npw= 2126 for ikpt= 4 P newkpt: treating 6 bands with npw= 2125 for ikpt= 5 P newkpt: treating 6 bands with npw= 2132 for ikpt= 6 P newkpt: treating 6 bands with npw= 2135 for ikpt= 7 P newkpt: treating 6 bands with npw= 2145 for ikpt= 8 P newkpt: treating 6 bands with npw= 2118 for ikpt= 9 P newkpt: treating 6 bands with npw= 2126 for ikpt= 10 setup2: Arith. and geom. avg. npw (full set) are 2129.688 2129.670 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -30.444200989464 -3.044E+01 3.251E-02 4.323E+02 0.000E+00 0.000E+00 ETOT 2 -30.532993012788 -8.879E-02 9.695E-03 7.698E+00 0.000E+00 0.000E+00 ETOT 3 -30.534230944373 -1.238E-03 4.983E-04 1.256E+00 0.000E+00 0.000E+00 ETOT 4 -30.534346619950 -1.157E-04 8.741E-04 1.268E-01 0.000E+00 0.000E+00 ETOT 5 -30.534363421626 -1.680E-05 1.252E-04 7.384E-03 0.000E+00 0.000E+00 ETOT 6 -30.534364728246 -1.307E-06 2.225E-04 5.800E-04 0.000E+00 0.000E+00 ETOT 7 -30.534364548879 1.794E-07 3.143E-05 1.505E-03 0.000E+00 0.000E+00 ETOT 8 -30.534364659056 -1.102E-07 4.970E-05 1.745E-03 0.000E+00 0.000E+00 ETOT 9 -30.534364820864 -1.618E-07 8.029E-06 6.141E-05 0.000E+00 0.000E+00 ETOT 10 -30.534364824561 -3.697E-09 1.054E-05 3.214E-05 0.000E+00 0.000E+00 ETOT 11 -30.534364827842 -3.281E-09 2.072E-06 2.608E-06 0.000E+00 0.000E+00 At SCF step 11, etot is converged : for the second time, diff in etot= 3.281E-09 < toldfe= 1.000E-08 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.79937828E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.79937828E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.79937828E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 3.4811E-08; max= 2.0723E-06 -0.1250 -0.2500 0.0000 1 3.78926E-10 kpt; spin; max resid(k); each band: 1.45E-11 5.27E-12 2.22E-12 3.35E-12 1.65E-11 3.79E-10 -0.1250 0.5000 0.0000 1 1.97440E-11 kpt; spin; max resid(k); each band: 1.05E-11 8.38E-12 3.09E-12 1.82E-12 1.97E-11 1.96E-11 -0.2500 -0.3750 0.0000 1 1.81409E-10 kpt; spin; max resid(k); each band: 1.10E-11 6.79E-12 3.38E-12 2.41E-12 1.49E-11 1.81E-10 -0.1250 -0.3750 0.1250 1 1.32435E-08 kpt; spin; max resid(k); each band: 9.98E-12 5.52E-12 5.08E-12 1.97E-12 2.29E-11 1.32E-08 -0.1250 0.2500 0.0000 1 1.23335E-10 kpt; spin; max resid(k); each band: 1.31E-11 4.58E-12 4.63E-12 1.55E-12 2.04E-11 1.23E-10 -0.2500 0.3750 0.0000 1 1.00782E-10 kpt; spin; max resid(k); each band: 7.95E-12 5.91E-12 5.25E-12 1.84E-12 2.36E-11 1.01E-10 -0.3750 0.5000 0.0000 1 1.75701E-10 kpt; spin; max resid(k); each band: 5.71E-12 4.65E-12 3.67E-12 2.48E-12 2.83E-11 1.76E-10 -0.2500 0.5000 0.1250 1 1.67943E-09 kpt; spin; max resid(k); each band: 4.81E-12 2.60E-12 4.14E-12 2.50E-12 3.66E-11 1.68E-09 -0.1250 0.0000 0.0000 1 2.07225E-06 kpt; spin; max resid(k); each band: 1.61E-11 3.75E-12 2.03E-12 2.03E-12 2.58E-11 2.07E-06 -0.3750 0.0000 0.0000 1 3.34546E-11 kpt; spin; max resid(k); each band: 1.23E-11 7.99E-12 1.71E-12 1.71E-12 3.35E-11 2.96E-11 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= 11.254982033327 11.254982033327 11.254982033327 bohr = 5.955880000000 5.955880000000 5.955880000000 angstroms Fermi (or HOMO) energy (hartree) = 0.05955 Average Vxc (hartree)= -0.28288 Eigenvalues (hartree) for nkpt= 10 k points: kpt# 1, nband= 6, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord) -1.22284 -0.61447 -0.61184 -0.61171 -0.03850 0.10461 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 kpt# 2, nband= 6, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord) -1.22238 -0.61909 -0.61284 -0.61235 0.02369 0.06725 occupation numbers for kpt# 2 2.00000 2.00000 2.00000 2.00000 2.00000 0.02981 kpt# 3, nband= 6, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord) -1.22246 -0.61699 -0.61322 -0.61297 0.00129 0.08196 occupation numbers for kpt# 3 2.00000 2.00000 2.00000 2.00000 2.00000 0.00001 kpt# 4, nband= 6, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord) -1.22239 -0.61773 -0.61404 -0.61251 0.01847 0.07868 occupation numbers for kpt# 4 2.00000 2.00000 2.00000 2.00000 2.00000 0.00006 kpt# 5, nband= 6, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord) -1.22265 -0.61643 -0.61266 -0.61156 -0.01760 0.09308 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) -1.22228 -0.61789 -0.61521 -0.61268 0.04443 0.06735 occupation numbers for kpt# 6 2.00000 2.00000 2.00000 2.00000 1.99947 0.02813 kpt# 7, nband= 6, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord) -1.22220 -0.61853 -0.61444 -0.61376 0.03461 0.06895 occupation numbers for kpt# 7 2.00000 2.00000 2.00000 2.00000 2.00000 0.01189 kpt# 8, nband= 6, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord) -1.22220 -0.61762 -0.61559 -0.61360 0.05255 0.06949 occupation numbers for kpt# 8 2.00000 2.00000 2.00000 2.00000 1.95643 0.00886 kpt# 9, nband= 6, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord) -1.22310 -0.61219 -0.61104 -0.61104 -0.06208 0.12598 occupation numbers for kpt# 9 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 kpt# 10, nband= 6, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord) -1.22254 -0.61839 -0.61188 -0.61188 -0.00223 0.07975 occupation numbers for kpt# 10 2.00000 2.00000 2.00000 2.00000 2.00000 0.00003 ,Min el dens= 5.9116E-03 el/bohr^3 at reduced coord. 0.2500 0.2500 0.2500 , next min= 5.9116E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500 ,Max el dens= 3.9238E-01 el/bohr^3 at reduced coord. 0.1111 0.8889 0.9444 , next max= 3.9238E-01 el/bohr^3 at reduced coord. 0.0556 0.8889 0.9444 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 8.86674223005810E+00 Hartree energy = 6.68185411731947E+00 XC energy =-4.19648318515737E+00 Ewald energy =-2.03681447937353E+01 PspCore energy = 1.32412103068556E+00 Loc. psp. energy=-1.87551599576444E+01 NL psp energy=-4.08713654739791E+00 >>>>> Internal E=-3.05342071058718E+01 -kT*entropy =-1.57721970420965E-04 >>>>>>>>> Etotal=-3.05343648278423E+01 Other information on the energy : Total energy(eV)=-8.30882341793692E+02 ; Band energy (Ha)= -6.1005512220E+00 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.79937828E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.79937828E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.79937828E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.1178E+00 GPa] - sigma(1 1)= 1.11781554E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.11781554E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.11781554E+00 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.1254982033E+01 1.1254982033E+01 1.1254982033E+01 Bohr amu 8.76200000E+01 ecut 2.50000000E+01 Hartree etotal -3.0534364828E+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 4.50199281E+01 kptopt 1 kptrlatt 4 -4 4 -4 4 4 -4 -4 4 P mkmem 10 natom 1 nband 6 ngfft 36 36 36 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 0.029806 2.000000 2.000000 2.000000 2.000000 2.000000 0.000010 2.000000 2.000000 2.000000 2.000000 2.000000 0.000060 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 1.999466 0.028131 2.000000 2.000000 2.000000 2.000000 1.999997 0.011887 2.000000 2.000000 2.000000 2.000000 1.956425 0.008860 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000033 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 3.7993782784E-05 3.7993782784E-05 3.7993782784E-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-08 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 38.00000 ================================================================================ - Total cpu time (s,m,h): 54.3 0.90 0.015 - Total wall clock time (s,m,h): 54.3 0.90 0.015 - 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) 36.813 67.9 36.868 67.9 3672 - nonlop(apply) 5.242 9.7 5.212 9.6 3672 - fourwf(den) 3.660 6.7 3.692 6.8 650 - cgwf-O(npw) 1.582 2.9 1.603 3.0 -1 - projbd 1.426 2.6 1.446 2.7 5784 - nonlop(forces) 0.883 1.6 0.881 1.6 660 - getghc-other 0.531 1.0 0.483 0.9 -1 - pspini 0.529 1.0 0.530 1.0 1 - vtowfk(ssdiag) 0.451 0.8 0.435 0.8 -1 - fourdp 0.434 0.8 0.438 0.8 56 - timing timab 0.422 0.8 0.421 0.8 10 - forces 0.375 0.7 0.378 0.7 11 - vtorho-kpt loop 0.293 0.5 0.324 0.6 11 - 44 others 1.340 2.5 1.304 2.4 - subtotal 53.980 99.5 54.015 99.5 ================================================================================ Calculation completed. Delivered 5 WARNINGs and 0 COMMENTs to log file. +Overall time at end (sec) : cpu= 54.3 wall= 54.3