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 : Mon 14 Feb 2005. - input file -> gs.101 - output file -> gs_101.out - root for input files -> zri - root for output files -> zro Symmetries : space group P-6 m 2 (#187); Bravais hP (primitive hexag.) ================================================================================ 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 = 12 mffmem = 1 P mgfft = 45 mkmem = 8 mpssoang= 4 mpw = 1912 mqgrid = 1201 natom = 2 nfft = 40500 nkpt = 8 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1 occopt = 3 ================================================================================ P This job should need less than 14.605 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 2.803 Mbytes ; DEN or POT disk file : 0.311 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 6.1246023711E+00 6.1246023711E+00 9.7627031069E+00 Bohr amu 9.12240000E+01 ecut 2.50000000E+01 Hartree istwfk 0 0 0 0 4 0 5 0 ixc 11 kpt 0.00000000E+00 0.00000000E+00 1.66666667E-01 2.50000000E-01 0.00000000E+00 1.66666667E-01 5.00000000E-01 0.00000000E+00 1.66666667E-01 2.50000000E-01 2.50000000E-01 1.66666667E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 kptrlen 2.44984095E+01 kptopt 1 kptrlatt 4 0 0 0 4 0 0 0 3 P mkmem 8 natom 2 nband 12 ngfft 30 30 45 nkpt 8 nstep 15 nsym 12 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 occopt 3 rprim 5.0000000000E-01 -8.6602540378E-01 0.0000000000E+00 5.0000000000E-01 8.6602540378E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 shiftk 0.00000000E+00 0.00000000E+00 5.00000000E-01 spgroup 187 symrel 1 0 0 0 1 0 0 0 1 0 1 0 -1 -1 0 0 0 1 -1 -1 0 1 0 0 0 0 1 -1 0 0 1 1 0 0 0 1 0 -1 0 -1 0 0 0 0 1 1 1 0 0 -1 0 0 0 1 1 1 0 0 -1 0 0 0 -1 -1 0 0 1 1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 1 0 0 0 0 -1 1 0 0 0 1 0 0 0 -1 0 1 0 -1 -1 0 0 0 -1 tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 toldfe 1.00000000E-10 Hartree tolmxf 5.00000000E-06 tsmear 7.34986491E-03 Hartree typat 1 1 wtk 0.04167 0.25000 0.12500 0.25000 0.02083 0.12500 0.06250 0.12500 xangst 1.6205000000E+00 9.3559611122E-01 1.2915500000E+00 1.6205000000E+00 -9.3559611122E-01 3.8746500000E+00 xcart 3.0623011856E+00 1.7680204138E+00 2.4406757767E+00 3.0623011856E+00 -1.7680204138E+00 7.3220273302E+00 xred 3.3333333333E-01 6.6666666667E-01 2.5000000000E-01 6.6666666667E-01 3.3333333333E-01 7.5000000000E-01 znucl 40.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.0623012 -5.3040612 0.0000000 G(1)= 0.1632759 -0.0942674 0.0000000 R(2)= 3.0623012 5.3040612 0.0000000 G(2)= 0.1632759 0.0942674 0.0000000 R(3)= 0.0000000 0.0000000 9.7627031 G(3)= 0.0000000 0.0000000 0.1024306 Unit cell volume ucvol= 3.1714401E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 45 ecut(hartree)= 25.000 => boxcut(ratio)= 2.00238 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is zr.ggaopt.fhi - pspatm: opening atomic psp file zr.ggaopt.fhi OPIUM generated Zr potential 40.00000 12.00000 50214 znucl, zion, pspdat 6 11 3 3 1140 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg 1.013085 amesh (Hamman grid) pspatm: epsatm= 42.93981859 --- l ekb(1:nproj) --> 0 -0.435000 1 -3.529160 2 -2.745861 pspatm: atomic psp has been read and splines computed 2.06111129E+03 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 12 bands with npw= 1864 for ikpt= 1 P newkpt: treating 12 bands with npw= 1897 for ikpt= 2 P newkpt: treating 12 bands with npw= 1912 for ikpt= 3 P newkpt: treating 12 bands with npw= 1898 for ikpt= 4 P newkpt: treating 12 bands with npw= 941 for ikpt= 5 P newkpt: treating 12 bands with npw= 1894 for ikpt= 6 P newkpt: treating 12 bands with npw= 950 for ikpt= 7 P newkpt: treating 12 bands with npw= 1908 for ikpt= 8 setup2: Arith. and geom. avg. npw (full set) are 1898.625 1898.600 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -92.472585569543 -9.247E+01 7.897E-02 2.315E+03 0.000E+00 0.000E+00 ETOT 2 -93.308021558489 -8.354E-01 1.157E-02 1.318E+03 0.000E+00 0.000E+00 ETOT 3 -93.353179742672 -4.516E-02 2.993E-03 1.121E+03 0.000E+00 0.000E+00 ETOT 4 -93.365677071453 -1.250E-02 6.206E-04 1.128E+03 0.000E+00 0.000E+00 ETOT 5 -92.992715567236 3.730E-01 6.150E-02 3.930E+03 0.000E+00 0.000E+00 ETOT 6 -93.481216105810 -4.885E-01 6.952E-03 2.654E+02 0.000E+00 0.000E+00 ETOT 7 -93.521237233256 -4.002E-02 4.612E-03 1.349E+01 0.000E+00 0.000E+00 ETOT 8 -93.524050673047 -2.813E-03 9.187E-04 8.155E+00 0.000E+00 0.000E+00 ETOT 9 -93.525587141194 -1.536E-03 6.205E-04 7.398E-01 0.000E+00 0.000E+00 ETOT 10 -93.525652556118 -6.541E-05 2.468E-04 2.036E+00 0.000E+00 0.000E+00 ETOT 11 -93.525883793683 -2.312E-04 1.858E-04 8.066E-01 0.000E+00 0.000E+00 ETOT 12 -93.525914096014 -3.030E-05 6.999E-05 6.196E-01 0.000E+00 0.000E+00 ETOT 13 -93.525878548130 3.555E-05 4.142E-05 9.444E-01 0.000E+00 0.000E+00 ETOT 14 -93.525925754468 -4.721E-05 2.561E-05 6.749E-01 0.000E+00 0.000E+00 ETOT 15 -93.526019300077 -9.355E-05 1.430E-05 5.807E-02 0.000E+00 0.000E+00 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.66625186E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.66625186E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.55489381E-05 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 15 was not enough SCF cycles to converge; maximum energy difference= 9.355E-05 exceeds toldfe= 1.000E-10 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 8.6068E-07; max= 1.4302E-05 0.0000 0.0000 0.1667 1 1.43020E-05 kpt; spin; max resid(k); each band: 5.26E-07 4.59E-07 2.79E-07 4.69E-07 4.69E-07 2.77E-07 4.68E-07 4.68E-07 3.08E-07 1.20E-06 3.23E-06 1.43E-05 0.2500 0.0000 0.1667 1 5.82053E-06 kpt; spin; max resid(k); each band: 5.24E-07 4.61E-07 2.97E-07 4.57E-07 4.52E-07 4.69E-07 3.20E-07 4.68E-07 5.45E-07 2.71E-06 1.67E-06 5.82E-06 0.5000 0.0000 0.1667 1 1.74330E-06 kpt; spin; max resid(k); each band: 4.98E-07 4.76E-07 4.51E-07 4.58E-07 3.25E-07 4.69E-07 2.96E-07 4.68E-07 5.17E-07 1.42E-06 9.54E-07 1.74E-06 0.2500 0.2500 0.1667 1 3.37249E-06 kpt; spin; max resid(k); each band: 5.11E-07 4.64E-07 4.34E-07 4.42E-07 4.52E-07 3.79E-07 4.70E-07 3.31E-07 5.49E-07 1.18E-06 3.37E-06 1.48E-06 0.0000 0.0000 0.5000 1 7.46465E-06 kpt; spin; max resid(k); each band: 1.54E-07 3.49E-08 2.45E-08 2.66E-08 5.51E-09 5.51E-09 5.08E-09 5.65E-09 8.46E-08 3.22E-07 7.46E-06 3.84E-07 0.2500 0.0000 0.5000 1 3.92849E-06 kpt; spin; max resid(k); each band: 8.97E-08 2.54E-08 5.41E-07 2.23E-07 5.52E-07 2.27E-07 6.41E-09 6.12E-09 1.52E-06 7.11E-07 3.93E-06 6.13E-07 0.5000 0.0000 0.5000 1 6.14285E-07 kpt; spin; max resid(k); each band: 7.49E-08 1.32E-08 4.06E-07 1.69E-07 4.06E-07 1.65E-07 7.23E-09 6.47E-09 4.44E-07 3.17E-07 6.14E-07 2.06E-07 0.2500 0.2500 0.5000 1 2.49939E-06 kpt; spin; max resid(k); each band: 9.38E-08 1.71E-08 4.82E-07 2.08E-07 2.47E-07 1.01E-07 5.48E-07 2.19E-07 4.74E-07 1.89E-06 1.27E-06 2.50E-06 reduced coordinates (array xred) for 2 atoms 0.333333333333 0.666666666667 0.250000000000 0.666666666667 0.333333333333 0.750000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 1.62050000000000 0.93559611122179 1.29155000000000 2 1.62050000000000 -0.93559611122179 3.87465000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 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 2 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= 6.124602371104 6.124602371104 9.762703106942 bohr = 3.241000000000 3.241000000000 5.166200000000 angstroms Fermi (or HOMO) energy (hartree) = 0.47810 Average Vxc (hartree)= -0.40508 Eigenvalues (hartree) for nkpt= 8 k points: kpt# 1, nband= 12, wtk= 0.04167, kpt= 0.0000 0.0000 0.1667 (reduced coord) -1.45936 -1.45333 -0.74308 -0.71243 -0.71243 -0.71048 -0.70773 -0.70773 0.06197 0.13661 0.26538 0.26606 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 kpt# 2, nband= 12, wtk= 0.25000, kpt= 0.2500 0.0000 0.1667 (reduced coord) -1.45677 -1.45219 -0.73822 -0.72483 -0.72188 -0.71635 -0.71122 -0.70980 0.11203 0.17229 0.20263 0.22481 occupation numbers for kpt# 2 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 kpt# 3, nband= 12, wtk= 0.12500, kpt= 0.5000 0.0000 0.1667 (reduced coord) -1.45374 -1.45146 -0.74056 -0.73446 -0.72617 -0.71997 -0.71613 -0.71205 0.14052 0.15073 0.18808 0.21476 occupation numbers for kpt# 3 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 kpt# 4, nband= 12, wtk= 0.25000, kpt= 0.2500 0.2500 0.1667 (reduced coord) -1.45376 -1.45144 -0.73475 -0.73369 -0.72470 -0.72429 -0.71763 -0.71499 0.16990 0.17348 0.19380 0.20284 occupation numbers for kpt# 4 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 kpt# 5, nband= 12, wtk= 0.02083, kpt= 0.0000 0.0000 0.5000 (reduced coord) -1.45698 -1.45576 -0.72777 -0.72671 -0.71067 -0.71067 -0.70951 -0.70951 0.11280 0.11280 0.24226 0.24274 occupation numbers for kpt# 5 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 kpt# 6, nband= 12, wtk= 0.12500, kpt= 0.2500 0.0000 0.5000 (reduced coord) -1.45511 -1.45389 -0.73199 -0.73187 -0.71632 -0.71614 -0.71368 -0.71253 0.14690 0.14690 0.21332 0.21353 occupation numbers for kpt# 6 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 kpt# 7, nband= 12, wtk= 0.06250, kpt= 0.5000 0.0000 0.5000 (reduced coord) -1.45321 -1.45198 -0.74176 -0.74121 -0.71718 -0.71665 -0.71663 -0.71549 0.14095 0.14097 0.20115 0.20137 occupation numbers for kpt# 7 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 kpt# 8, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 0.5000 (reduced coord) -1.45321 -1.45199 -0.73762 -0.73725 -0.72380 -0.72295 -0.71402 -0.71397 0.16751 0.16756 0.21886 0.21905 occupation numbers for kpt# 8 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 ,Min el dens= 1.1305E-02 el/bohr^3 at reduced coord. 0.3333 0.6667 0.2444 , next min= 1.1307E-02 el/bohr^3 at reduced coord. 0.6667 0.3333 0.7556 ,Max el dens= 6.0886E-01 el/bohr^3 at reduced coord. 0.7667 0.5000 0.7556 , next max= 6.0886E-01 el/bohr^3 at reduced coord. 0.7333 0.5000 0.7556 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 2.86532929505967E+01 Hartree energy = 1.37071341849679E+01 XC energy =-1.18075925732193E+01 Ewald energy =-7.68310442134954E+01 PspCore energy = 6.49897598955135E+00 Loc. psp. energy=-4.62683028169681E+01 NL psp energy=-7.47848282151017E+00 >>>>> Internal E=-9.35260193000771E+01 -kT*entropy = 0.00000000000000E+00 >>>>>>>>> Etotal=-9.35260193000771E+01 Other information on the energy : Total energy(eV)=-2.54497247192882E+03 ; Band energy (Ha)= -1.3037269741E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.66625186E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.66625186E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.55489381E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 5.6661E-01 GPa] - sigma(1 1)= -1.07864840E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.07864840E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 4.57465493E-01 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 6.1246023711E+00 6.1246023711E+00 9.7627031069E+00 Bohr amu 9.12240000E+01 ecut 2.50000000E+01 Hartree etotal -9.3526019300E+01 fcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 istwfk 0 0 0 0 4 0 5 0 ixc 11 kpt 0.00000000E+00 0.00000000E+00 1.66666667E-01 2.50000000E-01 0.00000000E+00 1.66666667E-01 5.00000000E-01 0.00000000E+00 1.66666667E-01 2.50000000E-01 2.50000000E-01 1.66666667E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 kptrlen 2.44984095E+01 kptopt 1 kptrlatt 4 0 0 0 4 0 0 0 3 P mkmem 8 natom 2 nband 12 ngfft 30 30 45 nkpt 8 nstep 15 nsym 12 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 occopt 3 rprim 5.0000000000E-01 -8.6602540378E-01 0.0000000000E+00 5.0000000000E-01 8.6602540378E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 shiftk 0.00000000E+00 0.00000000E+00 5.00000000E-01 spgroup 187 strten -3.6662518554E-05 -3.6662518554E-05 1.5548938087E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symrel 1 0 0 0 1 0 0 0 1 0 1 0 -1 -1 0 0 0 1 -1 -1 0 1 0 0 0 0 1 -1 0 0 1 1 0 0 0 1 0 -1 0 -1 0 0 0 0 1 1 1 0 0 -1 0 0 0 1 1 1 0 0 -1 0 0 0 -1 -1 0 0 1 1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 1 0 0 0 0 -1 1 0 0 0 1 0 0 0 -1 0 1 0 -1 -1 0 0 0 -1 tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 toldfe 1.00000000E-10 Hartree tolmxf 5.00000000E-06 tsmear 7.34986491E-03 Hartree typat 1 1 wtk 0.04167 0.25000 0.12500 0.25000 0.02083 0.12500 0.06250 0.12500 xangst 1.6205000000E+00 9.3559611122E-01 1.2915500000E+00 1.6205000000E+00 -9.3559611122E-01 3.8746500000E+00 xcart 3.0623011856E+00 1.7680204138E+00 2.4406757767E+00 3.0623011856E+00 -1.7680204138E+00 7.3220273302E+00 xred 3.3333333333E-01 6.6666666667E-01 2.5000000000E-01 6.6666666667E-01 3.3333333333E-01 7.5000000000E-01 znucl 40.00000 ================================================================================ - Total cpu time (s,m,h): 88.0 1.47 0.024 - Total wall clock time (s,m,h): 88.0 1.47 0.024 - 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) 54.859 62.4 54.914 62.4 7682 - nonlop(apply) 10.148 11.5 10.134 11.5 7682 - fourwf(den) 5.865 6.7 5.906 6.7 1440 - projbd 4.576 5.2 4.578 5.2 12100 - cgwf-O(npw) 2.561 2.9 2.509 2.9 -1 - nonlop(forces) 2.037 2.3 2.018 2.3 1440 - fourdp 1.404 1.6 1.400 1.6 206 - vtowfk(ssdiag) 1.207 1.4 1.242 1.4 -1 - xc:pot/=fourdp 0.994 1.1 0.994 1.1 16 - getghc-other 0.967 1.1 0.950 1.1 -1 - pspini 0.527 0.6 0.529 0.6 1 - forces 0.480 0.5 0.478 0.5 15 - 45 others 2.012 2.3 2.001 2.3 - subtotal 87.639 99.6 87.653 99.6 ================================================================================ Calculation completed. Delivered 6 WARNINGs and 0 COMMENTs to log file. +Overall time at end (sec) : cpu= 88.0 wall= 88.0