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 : Sat 21 May 2005. - input file -> gs.105 - output file -> gs_105.out - root for input files -> nii - root for output files -> nio 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 = 471 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 5.163 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.433 Mbytes ; DEN or POT disk file : 0.107 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 6.7595503491E+00 6.7595503491E+00 6.7595503491E+00 Bohr amu 5.86900000E+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 2.70382014E+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 28.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 3.3797752 3.3797752 G(1)= -0.1479388 0.1479388 0.1479388 R(2)= 3.3797752 0.0000000 3.3797752 G(2)= 0.1479388 -0.1479388 0.1479388 R(3)= 3.3797752 3.3797752 0.0000000 G(3)= 0.1479388 0.1479388 -0.1479388 Unit cell volume ucvol= 7.7213534E+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)= 2.23087 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= 31.104743 Hartrees makes boxcut=2 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is ni.fhi - pspatm: opening atomic psp file ni.fhi OPIUM generated Ni potential 28.00000 10.00000 50520 znucl, zion, pspdat 6 11 3 3 1131 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg 1.013085 amesh (Hamman grid) pspatm: epsatm= 56.16513592 --- l ekb(1:nproj) --> 0 0.525000 1 3.742332 2 -8.954851 pspatm: atomic psp has been read and splines computed 5.61651359E+02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 6 bands with npw= 470 for ikpt= 1 P newkpt: treating 6 bands with npw= 459 for ikpt= 2 P newkpt: treating 6 bands with npw= 456 for ikpt= 3 P newkpt: treating 6 bands with npw= 461 for ikpt= 4 P newkpt: treating 6 bands with npw= 463 for ikpt= 5 P newkpt: treating 6 bands with npw= 456 for ikpt= 6 P newkpt: treating 6 bands with npw= 460 for ikpt= 7 P newkpt: treating 6 bands with npw= 459 for ikpt= 8 P newkpt: treating 6 bands with npw= 471 for ikpt= 9 P newkpt: treating 6 bands with npw= 465 for ikpt= 10 setup2: Arith. and geom. avg. npw (full set) are 460.875 460.856 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -32.791120461146 -3.279E+01 1.494E+00 1.502E+03 0.000E+00 0.000E+00 ETOT 2 -33.516164706877 -7.250E-01 4.431E-01 1.660E+01 0.000E+00 0.000E+00 ETOT 3 -33.524803803316 -8.639E-03 1.334E-01 2.573E+01 0.000E+00 0.000E+00 ETOT 4 -33.527989189697 -3.185E-03 7.391E-03 1.126E+01 0.000E+00 0.000E+00 ETOT 5 -33.515625305656 1.236E-02 2.756E-03 1.353E+02 0.000E+00 0.000E+00 ETOT 6 -33.529465392281 -1.384E-02 1.102E-03 1.115E+01 0.000E+00 0.000E+00 ETOT 7 -33.528854616803 6.108E-04 3.553E-04 1.148E+01 0.000E+00 0.000E+00 ETOT 8 -33.527567647083 1.287E-03 9.425E-05 2.651E+01 0.000E+00 0.000E+00 ETOT 9 -33.528862730686 -1.295E-03 1.272E-04 1.146E+01 0.000E+00 0.000E+00 ETOT 10 -33.533573337127 -4.711E-03 3.040E-04 3.427E+00 0.000E+00 0.000E+00 ETOT 11 -33.533737264135 -1.639E-04 8.925E-06 2.558E+00 0.000E+00 0.000E+00 ETOT 12 -33.535014859317 -1.278E-03 1.465E-06 3.590E-02 0.000E+00 0.000E+00 ETOT 13 -33.535020558680 -5.699E-06 3.807E-08 1.161E-02 0.000E+00 0.000E+00 ETOT 14 -33.535021439246 -8.806E-07 5.198E-09 4.038E-03 0.000E+00 0.000E+00 ETOT 15 -33.535021908412 -4.692E-07 5.046E-09 7.011E-05 0.000E+00 0.000E+00 At SCF step 15, etot is converged : for the second time, diff in etot= 4.692E-07 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.10173613E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.10173613E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.10173613E-06 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 2.7095E-10; max= 5.0463E-09 -0.1250 -0.2500 0.0000 1 1.75403E-11 kpt; spin; max resid(k); each band: 7.55E-13 5.64E-12 1.65E-12 2.09E-12 7.62E-12 1.75E-11 -0.1250 0.5000 0.0000 1 3.17025E-09 kpt; spin; max resid(k); each band: 1.21E-10 1.67E-10 1.79E-12 8.39E-10 7.38E-12 3.17E-09 -0.2500 -0.3750 0.0000 1 2.30403E-10 kpt; spin; max resid(k); each band: 2.26E-13 7.07E-12 3.83E-11 4.22E-12 3.38E-11 2.30E-10 -0.1250 -0.3750 0.1250 1 1.89244E-09 kpt; spin; max resid(k); each band: 2.86E-11 1.41E-10 2.09E-11 6.14E-11 7.48E-11 1.89E-09 -0.1250 0.2500 0.0000 1 1.15776E-10 kpt; spin; max resid(k); each band: 4.19E-15 3.74E-11 1.05E-11 1.20E-12 6.41E-13 1.16E-10 -0.2500 0.3750 0.0000 1 5.04629E-09 kpt; spin; max resid(k); each band: 1.42E-10 6.63E-11 1.08E-11 3.37E-12 4.96E-13 5.05E-09 -0.3750 0.5000 0.0000 1 1.98763E-10 kpt; spin; max resid(k); each band: 1.99E-10 1.72E-11 7.28E-11 1.61E-12 1.04E-11 9.90E-11 -0.2500 0.5000 0.1250 1 2.70741E-09 kpt; spin; max resid(k); each band: 4.10E-10 1.24E-10 6.41E-11 5.28E-11 1.58E-11 2.71E-09 -0.1250 0.0000 0.0000 1 3.59524E-12 kpt; spin; max resid(k); each band: 9.17E-14 3.60E-12 3.95E-13 1.39E-13 1.73E-12 1.42E-12 -0.3750 0.0000 0.0000 1 1.48705E-10 kpt; spin; max resid(k); each band: 1.66E-12 2.67E-12 3.21E-12 1.49E-10 4.87E-12 3.58E-12 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= 6.759550349102 6.759550349102 6.759550349102 bohr = 3.577000000000 3.577000000000 3.577000000000 angstroms Fermi (or HOMO) energy (hartree) = -0.19962 Average Vxc (hartree)= -0.46762 Eigenvalues (hartree) for nkpt= 10 k points: kpt# 1, nband= 6, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord) -0.43422 -0.28225 -0.25467 -0.24926 -0.23292 -0.21858 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 1.99993 kpt# 2, nband= 6, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord) -0.33808 -0.27577 -0.25731 -0.25372 -0.20083 -0.14277 occupation numbers for kpt# 2 2.00000 2.00000 2.00000 2.00000 1.31776 0.00000 kpt# 3, nband= 6, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord) -0.35798 -0.30311 -0.25667 -0.23046 -0.20514 -0.19577 occupation numbers for kpt# 3 2.00000 2.00000 2.00000 2.00000 1.90589 0.21915 kpt# 4, nband= 6, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord) -0.33173 -0.29134 -0.27610 -0.24029 -0.21207 -0.14345 occupation numbers for kpt# 4 2.00000 2.00000 2.00000 2.00000 1.99772 0.00000 kpt# 5, nband= 6, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord) -0.38929 -0.28176 -0.26232 -0.25153 -0.22987 -0.19837 occupation numbers for kpt# 5 2.00000 2.00000 2.00000 2.00000 2.00000 0.67259 kpt# 6, nband= 6, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord) -0.31351 -0.29561 -0.27224 -0.24055 -0.20958 -0.05897 occupation numbers for kpt# 6 2.00000 2.00000 2.00000 2.00000 1.99120 0.00000 kpt# 7, nband= 6, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord) -0.33706 -0.31743 -0.22611 -0.21201 -0.19732 -0.09778 occupation numbers for kpt# 7 2.00000 2.00000 2.00000 1.99764 0.44455 0.00000 kpt# 8, nband= 6, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord) -0.31585 -0.30338 -0.26981 -0.22704 -0.19986 -0.01343 occupation numbers for kpt# 8 2.00000 2.00000 2.00000 2.00000 1.06557 0.00000 kpt# 9, nband= 6, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord) -0.48690 -0.26813 -0.25903 -0.25903 -0.22901 -0.22901 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) -0.36499 -0.26233 -0.26233 -0.25446 -0.20887 -0.20887 occupation numbers for kpt# 10 2.00000 2.00000 2.00000 2.00000 1.98706 1.98706 ,Min el dens= 6.5982E-05 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next min= 2.1458E-02 el/bohr^3 at reduced coord. 0.0417 0.0000 0.0000 ,Max el dens= 9.9948E-01 el/bohr^3 at reduced coord. 0.1250 0.8750 0.8750 , next max= 9.9948E-01 el/bohr^3 at reduced coord. 0.8750 0.1250 0.8750 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 3.65684456998168E+01 Hartree energy = 5.94465214031936E+00 XC energy =-5.94829168180369E+00 Ewald energy =-3.39139575661482E+01 PspCore energy = 7.27400145732046E+00 Loc. psp. energy=-2.67334672431110E+00 NL psp energy=-4.07852129361262E+01 >>>>> Internal E=-3.35337096109325E+01 -kT*entropy =-1.31229747952943E-03 >>>>>>>>> Etotal=-3.35350219084121E+01 Other information on the energy : Total energy(eV)=-9.12534375365725E+02 ; Band energy (Ha)= -2.7163008680E+00 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.10173613E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.10173613E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.10173613E-06 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -9.1256E-02 GPa] - sigma(1 1)= 9.12562157E-02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 9.12562157E-02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 9.12562157E-02 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 6.7595503491E+00 6.7595503491E+00 6.7595503491E+00 Bohr amu 5.86900000E+01 ecut 2.50000000E+01 Hartree etotal -3.3535021908E+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 2.70382014E+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 1.999934 2.000000 2.000000 2.000000 2.000000 1.317763 0.000000 2.000000 2.000000 2.000000 2.000000 1.905886 0.219151 2.000000 2.000000 2.000000 2.000000 1.997722 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.672587 2.000000 2.000000 2.000000 2.000000 1.991201 0.000000 2.000000 2.000000 1.999999 1.997644 0.444551 0.000000 2.000000 2.000000 2.000000 1.999999 1.065568 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.987061 1.987061 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 3.1017361306E-06 3.1017361306E-06 3.1017361306E-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 28.00000 ================================================================================ - Total cpu time (s,m,h): 21.6 0.36 0.006 - Total wall clock time (s,m,h): 21.6 0.36 0.006 - 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) 14.094 65.2 14.089 65.2 6252 - nonlop(apply) 1.750 8.1 1.786 8.3 6252 - fourwf(den) 1.039 4.8 1.038 4.8 832 - projbd 0.646 3.0 0.607 2.8 9984 - cgwf-O(npw) 0.539 2.5 0.564 2.6 -1 - pspini 0.525 2.4 0.525 2.4 1 - timing timab 0.420 1.9 0.419 1.9 10 - fourdp 0.408 1.9 0.398 1.8 204 - getghc-other 0.377 1.7 0.352 1.6 -1 - xc:pot/=fourdp 0.328 1.5 0.337 1.6 16 - vtowfk(ssdiag) 0.256 1.2 0.258 1.2 -1 - nonlop(forces) 0.232 1.1 0.237 1.1 900 - vtorho(4)-mkrho 0.225 1.0 0.222 1.0 30 - forces 0.152 0.7 0.152 0.7 15 - invars2 0.123 0.6 0.122 0.6 1 - 42 others 0.400 1.9 0.404 1.9 - subtotal 21.516 99.6 21.510 99.6 ================================================================================ Calculation completed. Delivered 7 WARNINGs and 2 COMMENTs to log file. +Overall time at end (sec) : cpu= 21.6 wall= 21.6