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.gga097 - output file -> gs_gga097.out - root for input files -> sri - root for output files -> sro 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 = 40 mkmem = 10 mpssoang= 4 mpw = 2203 mqgrid = 1201 natom = 1 nfft = 64000 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 19.995 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 2.019 Mbytes ; DEN or POT disk file : 0.490 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 1.1373316683E+01 1.1373316683E+01 1.1373316683E+01 Bohr amu 8.76200000E+01 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 4.54932667E+01 kptopt 1 kptrlatt 4 -4 4 -4 4 4 -4 -4 4 P mkmem 10 natom 1 nband 6 ngfft 40 40 40 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 5.6866583 5.6866583 G(1)= -0.0879251 0.0879251 0.0879251 R(2)= 5.6866583 0.0000000 5.6866583 G(2)= 0.0879251 -0.0879251 0.0879251 R(3)= 5.6866583 5.6866583 0.0000000 G(3)= 0.0879251 0.0879251 -0.0879251 Unit cell volume ucvol= 3.6779126E+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= 40 40 40 ecut(hartree)= 25.000 => boxcut(ratio)= 2.20980 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 30.520066 Hartrees makes boxcut=2 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is sr.optgga1.fhi - pspatm: opening atomic psp file sr.optgga1.fhi OPIUM generated Sr potential 38.00000 10.00000 50427 znucl, zion, pspdat 6 11 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= 48.28914420 --- l ekb(1:nproj) --> 0 -0.995000 1 -1.686965 2 -2.506987 pspatm: atomic psp has been read and splines computed 4.82891442E+02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 6 bands with npw= 2191 for ikpt= 1 P newkpt: treating 6 bands with npw= 2194 for ikpt= 2 P newkpt: treating 6 bands with npw= 2192 for ikpt= 3 P newkpt: treating 6 bands with npw= 2200 for ikpt= 4 P newkpt: treating 6 bands with npw= 2187 for ikpt= 5 P newkpt: treating 6 bands with npw= 2201 for ikpt= 6 P newkpt: treating 6 bands with npw= 2193 for ikpt= 7 P newkpt: treating 6 bands with npw= 2203 for ikpt= 8 P newkpt: treating 6 bands with npw= 2175 for ikpt= 9 P newkpt: treating 6 bands with npw= 2196 for ikpt= 10 setup2: Arith. and geom. avg. npw (full set) are 2195.719 2195.709 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -30.400095349337 -3.040E+01 2.517E-02 7.112E+02 0.000E+00 0.000E+00 ETOT 2 -30.479475980519 -7.938E-02 1.711E-03 2.492E+01 0.000E+00 0.000E+00 ETOT 3 -30.480986992298 -1.511E-03 5.070E-04 4.140E+00 0.000E+00 0.000E+00 ETOT 4 -30.481219150992 -2.322E-04 2.547E-03 2.576E-01 0.000E+00 0.000E+00 ETOT 5 -30.481224987350 -5.836E-06 1.000E-04 6.606E-03 0.000E+00 0.000E+00 ETOT 6 -30.481225485858 -4.985E-07 9.562E-05 2.793E-04 0.000E+00 0.000E+00 ETOT 7 -30.481225509960 -2.410E-08 6.586E-06 1.670E-04 0.000E+00 0.000E+00 ETOT 8 -30.481225528818 -1.886E-08 1.672E-05 1.602E-05 0.000E+00 0.000E+00 ETOT 9 -30.481225531618 -2.800E-09 1.308E-06 4.502E-07 0.000E+00 0.000E+00 ETOT 10 -30.481225531724 -1.065E-10 3.048E-06 5.632E-07 0.000E+00 0.000E+00 At SCF step 10, etot is converged : for the second time, diff in etot= 1.065E-10 < toldfe= 1.000E-08 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.93284609E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.93284609E-07 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.93284609E-07 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 5.1430E-08; max= 3.0482E-06 -0.1250 -0.2500 0.0000 1 8.87679E-09 kpt; spin; max resid(k); each band: 3.49E-14 6.47E-15 8.63E-15 9.09E-15 1.55E-13 8.88E-09 -0.1250 0.5000 0.0000 1 7.50104E-12 kpt; spin; max resid(k); each band: 2.66E-14 2.68E-14 2.73E-15 1.31E-15 4.82E-13 7.50E-12 -0.2500 -0.3750 0.0000 1 8.30826E-10 kpt; spin; max resid(k); each band: 2.72E-14 1.06E-14 3.75E-15 1.30E-15 1.11E-13 8.31E-10 -0.1250 -0.3750 0.1250 1 1.00411E-09 kpt; spin; max resid(k); each band: 2.48E-14 1.67E-14 6.45E-15 1.73E-15 4.14E-13 1.00E-09 -0.1250 0.2500 0.0000 1 1.15276E-10 kpt; spin; max resid(k); each band: 3.17E-14 1.25E-14 4.27E-15 6.18E-15 2.71E-13 1.15E-10 -0.2500 0.3750 0.0000 1 9.90041E-12 kpt; spin; max resid(k); each band: 2.10E-14 1.98E-14 6.82E-15 8.99E-15 1.83E-12 9.90E-12 -0.3750 0.5000 0.0000 1 1.46707E-10 kpt; spin; max resid(k); each band: 1.56E-14 6.86E-15 5.22E-15 1.43E-15 8.85E-13 1.47E-10 -0.2500 0.5000 0.1250 1 2.65603E-08 kpt; spin; max resid(k); each band: 1.33E-14 1.05E-14 1.09E-14 2.96E-15 6.28E-12 2.66E-08 -0.1250 0.0000 0.0000 1 3.04820E-06 kpt; spin; max resid(k); each band: 3.78E-14 1.13E-14 7.58E-15 1.17E-14 4.12E-14 3.05E-06 -0.3750 0.0000 0.0000 1 1.96406E-11 kpt; spin; max resid(k); each band: 2.99E-14 2.20E-14 9.24E-15 7.16E-15 6.70E-14 1.96E-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= 11.373316683274 11.373316683274 11.373316683274 bohr = 6.018500000000 6.018500000000 6.018500000000 angstroms Fermi (or HOMO) energy (hartree) = 0.06033 Average Vxc (hartree)= -0.27101 Eigenvalues (hartree) for nkpt= 10 k points: kpt# 1, nband= 6, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord) -1.22751 -0.61750 -0.61521 -0.61510 -0.03611 0.10765 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) -1.22713 -0.62153 -0.61609 -0.61566 0.02660 0.06608 occupation numbers for kpt# 2 2.00000 2.00000 2.00000 2.00000 2.00000 0.08367 kpt# 3, nband= 6, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord) -1.22719 -0.61969 -0.61642 -0.61620 0.00274 0.08527 occupation numbers for kpt# 3 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 kpt# 4, nband= 6, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord) -1.22713 -0.62034 -0.61713 -0.61580 0.01974 0.08040 occupation numbers for kpt# 4 2.00000 2.00000 2.00000 2.00000 2.00000 0.00004 kpt# 5, nband= 6, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord) -1.22735 -0.61920 -0.61593 -0.61497 -0.01569 0.09523 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) -1.22703 -0.62048 -0.61815 -0.61595 0.04602 0.06815 occupation numbers for kpt# 6 2.00000 2.00000 2.00000 2.00000 1.99917 0.02784 kpt# 7, nband= 6, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord) -1.22697 -0.62104 -0.61748 -0.61689 0.03690 0.07249 occupation numbers for kpt# 7 2.00000 2.00000 2.00000 2.00000 1.99999 0.00266 kpt# 8, nband= 6, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord) -1.22697 -0.62025 -0.61848 -0.61675 0.05398 0.07147 occupation numbers for kpt# 8 2.00000 2.00000 2.00000 2.00000 1.93866 0.00463 kpt# 9, nband= 6, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord) -1.22773 -0.61551 -0.61452 -0.61452 -0.05892 0.12901 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) -1.22726 -0.62091 -0.61526 -0.61526 0.00002 0.08004 occupation numbers for kpt# 10 2.00000 2.00000 2.00000 2.00000 2.00000 0.00004 ,Min el dens= 5.8600E-03 el/bohr^3 at reduced coord. 0.2500 0.2500 0.2500 , next min= 5.8600E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500 ,Max el dens= 3.9204E-01 el/bohr^3 at reduced coord. 0.1000 0.9000 0.9250 , next max= 3.9204E-01 el/bohr^3 at reduced coord. 0.0750 0.9000 0.9250 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 8.87682535720355E+00 Hartree energy = 6.78055868479704E+00 XC energy =-4.27480631726014E+00 Ewald energy =-2.01562226824146E+01 PspCore energy = 1.31294974774410E+00 Loc. psp. energy=-1.87728056452735E+01 NL psp energy=-4.24752890250879E+00 >>>>> Internal E=-3.04810297577123E+01 -kT*entropy =-1.95774011697125E-04 >>>>>>>>> Etotal=-3.04812255317240E+01 Other information on the energy : Total energy(eV)=-8.29436347974960E+02 ; Band energy (Ha)= -6.1244228146E+00 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.93284609E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.93284609E-07 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.93284609E-07 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -5.6866E-03 GPa] - sigma(1 1)= 5.68662878E-03 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 5.68662878E-03 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 5.68662878E-03 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.1373316683E+01 1.1373316683E+01 1.1373316683E+01 Bohr amu 8.76200000E+01 ecut 2.50000000E+01 Hartree etotal -3.0481225532E+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 4.54932667E+01 kptopt 1 kptrlatt 4 -4 4 -4 4 4 -4 -4 4 P mkmem 10 natom 1 nband 6 ngfft 40 40 40 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 0.083668 2.000000 2.000000 2.000000 2.000000 2.000000 0.000003 2.000000 2.000000 2.000000 2.000000 2.000000 0.000036 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 1.999168 0.027844 2.000000 2.000000 2.000000 2.000000 1.999994 0.002661 2.000000 2.000000 2.000000 2.000000 1.938662 0.004626 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000044 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 1.9328460871E-07 1.9328460871E-07 1.9328460871E-07 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): 54.6 0.91 0.015 - Total wall clock time (s,m,h): 54.7 0.91 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) 36.766 67.4 36.788 67.2 3429 - nonlop(apply) 4.596 8.4 4.698 8.6 3429 - fourwf(den) 3.691 6.8 3.686 6.7 591 - cgwf-O(npw) 1.438 2.6 1.481 2.7 -1 - projbd 1.328 2.4 1.314 2.4 5418 - fourdp 1.254 2.3 1.281 2.3 139 - xc:pot/=fourdp 1.053 1.9 1.029 1.9 11 - nonlop(forces) 0.779 1.4 0.759 1.4 600 - getghc-other 0.502 0.9 0.457 0.8 -1 - pspini 0.459 0.8 0.460 0.8 1 - forces 0.393 0.7 0.393 0.7 10 - vtowfk(ssdiag) 0.379 0.7 0.380 0.7 -1 - timing timab 0.369 0.7 0.389 0.7 10 - vtorho-kpt loop 0.270 0.5 0.276 0.5 10 - 43 others 0.937 1.7 0.964 1.8 - subtotal 54.213 99.3 54.355 99.3 ================================================================================ Calculation completed. Delivered 5 WARNINGs and 2 COMMENTs to log file. +Overall time at end (sec) : cpu= 54.6 wall= 54.7