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 : Tue 26 Apr 2005. - input file -> gs.094 - output file -> gs_094.out - root for input files -> sci - root for output files -> sco 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 = 2 lmnmax = 4 lnmax = 4 mband = 15 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 13.550 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 3.503 Mbytes ; DEN or POT disk file : 0.311 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 6.1264920972E+00 6.1264920972E+00 9.7547662572E+00 Bohr amu 4.49559100E+01 ecut 2.50000000E+01 Hartree istwfk 0 0 0 0 4 0 5 0 ixc 2 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 2.45059684E+01 kptopt 1 kptrlatt 4 0 0 0 4 0 0 0 3 P mkmem 8 natom 2 nband 15 ngfft 30 30 45 nkpt 8 nstep 20 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 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 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-04 Hartree typat 1 1 wtk 0.04167 0.25000 0.12500 0.25000 0.02083 0.12500 0.06250 0.12500 xangst 1.6210000000E+00 9.3588478636E-01 1.2905000000E+00 1.6210000000E+00 -9.3588478636E-01 3.8715000000E+00 xcart 3.0632460486E+00 1.7685659308E+00 2.4386915643E+00 3.0632460486E+00 -1.7685659308E+00 7.3160746929E+00 xred 3.3333333333E-01 6.6666666667E-01 2.5000000000E-01 6.6666666667E-01 3.3333333333E-01 7.5000000000E-01 znucl 21.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.0632460 -5.3056978 0.0000000 G(1)= 0.1632255 -0.0942383 0.0000000 R(2)= 3.0632460 5.3056978 0.0000000 G(2)= 0.1632255 0.0942383 0.0000000 R(3)= 0.0000000 0.0000000 9.7547663 G(3)= 0.0000000 0.0000000 0.1025140 Unit cell volume ucvol= 3.1708176E+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)= 2.00401 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is sc.fhi - pspatm: opening atomic psp file sc.fhi OPIUM generated Sc potential 21.00000 11.00000 50423 znucl, zion, pspdat 6 2 3 3 1123 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg 1.013085 amesh (Hamman grid) pspatm: epsatm= 27.55527916 --- l ekb(1:nproj) --> 0 -0.375000 1 -2.505979 2 -3.738550 pspatm: atomic psp has been read and splines computed 1.21243228E+03 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 15 bands with npw= 1864 for ikpt= 1 P newkpt: treating 15 bands with npw= 1897 for ikpt= 2 P newkpt: treating 15 bands with npw= 1912 for ikpt= 3 P newkpt: treating 15 bands with npw= 1900 for ikpt= 4 P newkpt: treating 15 bands with npw= 941 for ikpt= 5 P newkpt: treating 15 bands with npw= 1888 for ikpt= 6 P newkpt: treating 15 bands with npw= 950 for ikpt= 7 P newkpt: treating 15 bands with npw= 1908 for ikpt= 8 setup2: Arith. and geom. avg. npw (full set) are 1898.375 1898.347 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -93.325346314042 -9.333E+01 7.988E-02 5.770E+01 0.000E+00 0.000E+00 ETOT 2 -93.390365611011 -6.502E-02 5.170E-03 1.371E+01 0.000E+00 0.000E+00 ETOT 3 -93.392616387811 -2.251E-03 1.367E-03 7.356E+00 0.000E+00 0.000E+00 ETOT 4 -93.389332406900 3.284E-03 1.319E-03 2.994E+01 0.000E+00 0.000E+00 ETOT 5 -93.393586846459 -4.254E-03 3.734E-04 1.860E+00 0.000E+00 0.000E+00 ETOT 6 -93.393644200513 -5.735E-05 4.914E-04 1.572E+00 0.000E+00 0.000E+00 ETOT 7 -93.393854102931 -2.099E-04 1.234E-04 4.325E-01 0.000E+00 0.000E+00 ETOT 8 -93.393887968245 -3.387E-05 3.177E-04 1.302E-01 0.000E+00 0.000E+00 ETOT 9 -93.393902160082 -1.419E-05 7.562E-05 3.977E-02 0.000E+00 0.000E+00 ETOT 10 -93.393902270003 -1.099E-07 1.915E-04 2.979E-02 0.000E+00 0.000E+00 ETOT 11 -93.393904165495 -1.895E-06 3.923E-05 1.769E-02 0.000E+00 0.000E+00 ETOT 12 -93.393906297539 -2.132E-06 1.071E-04 2.334E-03 0.000E+00 0.000E+00 ETOT 13 -93.393906667492 -3.700E-07 1.963E-05 6.951E-04 0.000E+00 0.000E+00 ETOT 14 -93.393906759533 -9.204E-08 5.726E-05 1.985E-04 0.000E+00 0.000E+00 ETOT 15 -93.393906757133 2.400E-09 9.940E-06 2.231E-04 0.000E+00 0.000E+00 ETOT 16 -93.393906776065 -1.893E-08 3.064E-05 1.218E-04 0.000E+00 0.000E+00 ETOT 17 -93.393906794029 -1.796E-08 5.185E-06 2.345E-06 0.000E+00 0.000E+00 ETOT 18 -93.393906794509 -4.805E-10 1.647E-05 5.766E-07 0.000E+00 0.000E+00 ETOT 19 -93.393906794559 -5.026E-11 2.725E-06 4.691E-07 0.000E+00 0.000E+00 ETOT 20 -93.393906794614 -5.500E-11 8.798E-06 9.028E-08 0.000E+00 0.000E+00 At SCF step 20, etot is converged : for the second time, diff in etot= 5.500E-11 < toldfe= 1.000E-10 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.71631401E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.71631401E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.86987191E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 1.1189E-07; max= 8.7983E-06 0.0000 0.0000 0.1667 1 8.79832E-06 kpt; spin; max resid(k); each band: 8.00E-13 8.02E-13 4.83E-13 7.11E-13 7.11E-13 7.11E-13 7.11E-13 5.00E-13 8.64E-14 1.85E-13 1.24E-12 1.20E-10 3.88E-06 8.80E-06 2.74E-07 0.2500 0.0000 0.1667 1 1.05175E-07 kpt; spin; max resid(k); each band: 7.87E-13 7.96E-13 5.20E-13 6.91E-13 6.99E-13 7.09E-13 7.08E-13 5.13E-13 1.10E-13 2.50E-13 1.69E-13 5.45E-13 7.27E-11 1.48E-08 1.05E-07 0.5000 0.0000 0.1667 1 1.09634E-12 kpt; spin; max resid(k); each band: 7.95E-13 7.95E-13 6.89E-13 7.06E-13 5.10E-13 7.06E-13 7.05E-13 5.05E-13 1.54E-13 2.59E-13 1.63E-13 1.81E-13 2.49E-13 5.05E-13 1.10E-12 0.2500 0.2500 0.1667 1 2.03386E-11 kpt; spin; max resid(k); each band: 7.88E-13 7.97E-13 6.99E-13 6.63E-13 6.93E-13 5.77E-13 7.00E-13 5.21E-13 1.58E-13 1.42E-13 3.31E-13 1.87E-13 7.41E-13 2.20E-13 2.03E-11 0.0000 0.0000 0.5000 1 3.57383E-07 kpt; spin; max resid(k); each band: 1.29E-13 1.79E-14 6.72E-15 5.88E-14 4.64E-15 4.65E-15 2.78E-15 2.84E-15 8.71E-14 8.05E-14 1.40E-12 3.57E-07 9.35E-14 5.03E-13 7.51E-14 0.2500 0.0000 0.5000 1 2.22010E-10 kpt; spin; max resid(k); each band: 1.13E-13 1.66E-14 8.30E-13 3.66E-13 3.66E-13 8.52E-13 5.01E-15 4.51E-15 2.38E-13 9.69E-14 2.76E-13 3.80E-13 1.43E-10 2.22E-10 8.87E-13 0.5000 0.0000 0.5000 1 1.45276E-10 kpt; spin; max resid(k); each band: 1.02E-13 8.67E-15 5.22E-13 2.64E-13 4.69E-15 6.10E-15 2.42E-13 5.63E-13 2.14E-13 8.29E-14 2.20E-13 2.09E-13 1.45E-10 4.05E-12 6.95E-11 0.2500 0.2500 0.5000 1 8.69889E-12 kpt; spin; max resid(k); each band: 1.00E-13 1.12E-14 6.35E-13 2.91E-13 2.85E-13 1.40E-13 3.36E-13 7.84E-13 1.46E-13 2.55E-13 1.16E-13 2.16E-13 6.78E-13 4.76E-13 8.70E-12 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 1.62100000000000 0.93588478635638 1.29050000000000 2 1.62100000000000 -0.93588478635638 3.87150000000000 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= 6.126492097229 6.126492097229 9.754766257217 bohr = 3.242000000000 3.242000000000 5.162000000000 angstroms Fermi (or HOMO) energy (hartree) = 0.17464 Average Vxc (hartree)= -0.37932 Eigenvalues (hartree) for nkpt= 8 k points: kpt# 1, nband= 15, wtk= 0.04167, kpt= 0.0000 0.0000 0.1667 (reduced coord) -1.58957 -1.58671 -0.84356 -0.83053 -0.83053 -0.82825 -0.82825 -0.82734 -0.00100 0.10640 0.20362 0.22908 0.22911 0.23286 0.24362 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 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 15, wtk= 0.25000, kpt= 0.2500 0.0000 0.1667 (reduced coord) -1.58831 -1.58618 -0.84133 -0.83625 -0.83493 -0.83244 -0.82926 -0.82796 0.04730 0.14060 0.16939 0.19337 0.22406 0.23616 0.24161 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 1.99842 0.00000 0.00000 0.00000 0.00000 kpt# 3, nband= 15, wtk= 0.12500, kpt= 0.5000 0.0000 0.1667 (reduced coord) -1.58681 -1.58587 -0.84409 -0.84116 -0.83536 -0.83423 -0.83037 -0.83032 0.11737 0.13539 0.15785 0.17008 0.22970 0.23055 0.23776 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 1.99596 0.00000 0.00000 0.00000 kpt# 4, nband= 15, wtk= 0.25000, kpt= 0.2500 0.2500 0.1667 (reduced coord) -1.58681 -1.58587 -0.84085 -0.84075 -0.83613 -0.83502 -0.83294 -0.82998 0.11942 0.15213 0.16444 0.16976 0.21189 0.21974 0.23933 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 1.99738 0.00000 0.00000 0.00000 kpt# 5, nband= 15, wtk= 0.02083, kpt= 0.0000 0.0000 0.5000 (reduced coord) -1.58815 -1.58815 -0.83559 -0.83559 -0.82939 -0.82939 -0.82939 -0.82939 0.04931 0.04931 0.20841 0.20842 0.22940 0.22940 0.22940 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 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 6, nband= 15, wtk= 0.12500, kpt= 0.2500 0.0000 0.5000 (reduced coord) -1.58725 -1.58725 -0.83902 -0.83902 -0.83126 -0.83125 -0.83086 -0.83086 0.08889 0.08889 0.18921 0.18921 0.21805 0.21805 0.25295 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 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 7, nband= 15, wtk= 0.06250, kpt= 0.5000 0.0000 0.5000 (reduced coord) -1.58634 -1.58634 -0.84439 -0.84439 -0.83231 -0.83231 -0.83102 -0.83102 0.12089 0.12089 0.17838 0.17838 0.23335 0.23335 0.26363 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 0.01229 0.01228 0.00000 0.00000 0.00000 kpt# 8, nband= 15, wtk= 0.12500, kpt= 0.2500 0.2500 0.5000 (reduced coord) -1.58634 -1.58634 -0.84221 -0.84221 -0.83559 -0.83559 -0.83000 -0.83000 0.13623 0.13623 0.18208 0.18208 0.20015 0.20015 0.25624 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 0.00008 0.00008 0.00000 0.00000 0.00000 ,Min el dens= 1.5010E-02 el/bohr^3 at reduced coord. 0.0000 0.0000 0.2444 , next min= 1.5011E-02 el/bohr^3 at reduced coord. 0.0000 0.0000 0.7556 ,Max el dens= 1.0029E+00 el/bohr^3 at reduced coord. 0.7333 0.4333 0.7111 , next max= 1.0029E+00 el/bohr^3 at reduced coord. 0.7000 0.4333 0.7111 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 3.51195694399956E+01 Hartree energy = 2.08076282216766E+01 XC energy =-1.20146626661433E+01 Ewald energy =-6.45631304263691E+01 PspCore energy = 3.82372136281684E+00 Loc. psp. energy=-6.24320304680640E+01 NL psp energy=-1.41349865010695E+01 >>>>> Internal E=-9.33938910371568E+01 -kT*entropy =-1.57574575041508E-05 >>>>>>>>> Etotal=-9.33939067946143E+01 Other information on the energy : Total energy(eV)=-2.54137750774541E+03 ; Band energy (Ha)= -1.5582546815E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.71631401E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.71631401E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.86987191E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 5.5190E-02 GPa] - sigma(1 1)= -7.99167068E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -7.99167068E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.43276559E+00 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 6.1264920972E+00 6.1264920972E+00 9.7547662572E+00 Bohr amu 4.49559100E+01 ecut 2.50000000E+01 Hartree etotal -9.3393906795E+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 2 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 2.45059684E+01 kptopt 1 kptrlatt 4 0 0 0 4 0 0 0 3 P mkmem 8 natom 2 nband 15 ngfft 30 30 45 nkpt 8 nstep 20 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 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.998423 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.995957 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.999998 1.997378 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.012285 0.012284 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000080 0.000080 0.000000 0.000000 0.000000 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 -2.7163140068E-05 -2.7163140068E-05 4.8698719063E-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-04 Hartree typat 1 1 wtk 0.04167 0.25000 0.12500 0.25000 0.02083 0.12500 0.06250 0.12500 xangst 1.6210000000E+00 9.3588478636E-01 1.2905000000E+00 1.6210000000E+00 -9.3588478636E-01 3.8715000000E+00 xcart 3.0632460486E+00 1.7685659308E+00 2.4386915643E+00 3.0632460486E+00 -1.7685659308E+00 7.3160746929E+00 xred 3.3333333333E-01 6.6666666667E-01 2.5000000000E-01 6.6666666667E-01 3.3333333333E-01 7.5000000000E-01 znucl 21.00000 ================================================================================ - Total cpu time (s,m,h): 126.0 2.10 0.035 - Total wall clock time (s,m,h): 126.0 2.10 0.035 - 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) 79.969 63.5 79.989 63.5 12513 - nonlop(apply) 14.855 11.8 14.749 11.7 12513 - projbd 8.949 7.1 8.866 7.0 19746 - fourwf(den) 6.773 5.4 6.757 5.4 1839 - cgwf-O(npw) 3.875 3.1 3.980 3.2 -1 - nonlop(forces) 2.893 2.3 2.906 2.3 2400 - vtowfk(ssdiag) 2.119 1.7 2.157 1.7 -1 - getghc-other 1.479 1.2 1.542 1.2 -1 - fourdp 0.707 0.6 0.692 0.5 101 - 48 others 3.975 3.2 3.952 3.1 - subtotal 125.594 99.7 125.590 99.7 ================================================================================ Calculation completed. Delivered 0 WARNINGs and 0 COMMENTs to log file. +Overall time at end (sec) : cpu= 126.0 wall= 126.0