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 2 May 2005. - input file -> gs.103 - output file -> gs_103.out - root for input files -> cdi - root for output files -> cdo Symmetries : space group P6_3/m m c (#194); 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 = 40 mffmem = 1 P mgfft = 50 mkmem = 4 mpssoang= 4 mpw = 1813 mqgrid = 1201 natom = 2 nfft = 36450 nkpt = 4 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 1 occopt = 3 ================================================================================ P This job should need less than 15.049 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 4.428 Mbytes ; DEN or POT disk file : 0.280 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 5.6871307732E+00 5.6871307732E+00 1.0725329595E+01 Bohr amu 1.12411000E+02 ecut 2.50000000E+01 Hartree ixc 11 kpt 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 kptrlen 2.14506592E+01 kptopt 1 kptrlatt 4 0 0 0 4 0 0 0 2 P mkmem 4 natom 2 nband 40 ngfft 27 27 50 nkpt 4 nstep 20 nsym 24 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 194 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 1 1 0 -1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 -1 -1 0 0 1 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1 0 1 0 -1 -1 0 0 0 1 0 -1 0 1 1 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 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 -1 -1 0 1 0 0 0 0 1 1 1 0 -1 0 0 0 0 -1 1 0 0 -1 -1 0 0 0 1 -1 0 0 1 1 0 0 0 -1 0 -1 0 1 1 0 0 0 1 0 1 0 -1 -1 0 0 0 -1 1 1 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 -1 tnons 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 0.0000000 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 0.0000000 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 0.0000000 0.0000000 0.0000000 0.0000000 toldfe 1.00000000E-10 Hartree tolmxf 5.00000000E-06 tsmear 7.34986491E-03 Hartree typat 1 1 wtk 0.06250 0.37500 0.18750 0.37500 xangst 1.5047500000E+00 8.6876781756E-01 1.4189000000E+00 1.5047500000E+00 -8.6876781756E-01 4.2567000000E+00 xcart 2.8435653866E+00 1.6417332414E+00 2.6813323988E+00 2.8435653866E+00 -1.6417332414E+00 8.0439971963E+00 xred 3.3333333333E-01 6.6666666667E-01 2.5000000000E-01 6.6666666667E-01 3.3333333333E-01 7.5000000000E-01 znucl 48.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 2.8435654 -4.9251997 0.0000000 G(1)= 0.1758356 -0.1015187 0.0000000 R(2)= 2.8435654 4.9251997 0.0000000 G(2)= 0.1758356 0.1015187 0.0000000 R(3)= 0.0000000 0.0000000 10.7253296 G(3)= 0.0000000 0.0000000 0.0932372 Unit cell volume ucvol= 3.0041922E+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= 27 27 50 ecut(hartree)= 25.000 => boxcut(ratio)= 2.03317 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is cd.fhi - pspatm: opening atomic psp file cd.fhi OPIUM generated Cd potential 48.00000 12.00000 50502 znucl, zion, pspdat 6 11 3 3 1144 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg 1.013085 amesh (Hamman grid) pspatm: epsatm= 69.59268612 --- l ekb(1:nproj) --> 0 0.790000 1 1.423606 2 -8.309115 pspatm: atomic psp has been read and splines computed 3.34044893E+03 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 40 bands with npw= 1788 for ikpt= 1 P newkpt: treating 40 bands with npw= 1813 for ikpt= 2 P newkpt: treating 40 bands with npw= 1786 for ikpt= 3 P newkpt: treating 40 bands with npw= 1782 for ikpt= 4 setup2: Arith. and geom. avg. npw (full set) are 1794.750 1794.694 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -88.953537571375 -8.895E+01 2.546E-01 2.726E+03 0.000E+00 0.000E+00 ETOT 2 -89.692573656520 -7.390E-01 2.852E-02 8.937E+01 0.000E+00 0.000E+00 ETOT 3 -89.735553532506 -4.298E-02 1.791E-02 4.506E+01 0.000E+00 0.000E+00 ETOT 4 -89.741785539198 -6.232E-03 1.213E-02 3.186E+00 0.000E+00 0.000E+00 ETOT 5 -89.742196363233 -4.108E-04 3.122E-03 3.433E-01 0.000E+00 0.000E+00 ETOT 6 -89.742232662966 -3.630E-05 1.481E-03 1.303E-02 0.000E+00 0.000E+00 ETOT 7 -89.742234332452 -1.669E-06 4.617E-04 4.444E-04 0.000E+00 0.000E+00 ETOT 8 -89.742234432956 -1.005E-07 3.108E-04 1.093E-04 0.000E+00 0.000E+00 ETOT 9 -89.742234474631 -4.167E-08 1.452E-04 2.093E-05 0.000E+00 0.000E+00 ETOT 10 -89.742234477142 -2.512E-09 1.127E-04 1.547E-06 0.000E+00 0.000E+00 ETOT 11 -89.742234477378 -2.360E-10 1.401E-04 1.382E-08 0.000E+00 0.000E+00 ETOT 12 -89.742234477381 -2.387E-12 9.229E-05 7.544E-10 0.000E+00 0.000E+00 ETOT 13 -89.742234477381 -2.700E-13 1.342E-04 1.735E-10 0.000E+00 0.000E+00 At SCF step 13, etot is converged : for the second time, diff in etot= 2.700E-13 < toldfe= 1.000E-10 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.10682635E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.10682635E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.76527585E-04 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 1.4882E-06; max= 1.3424E-04 0.0000 0.0000 0.2500 1 6.99541E-10 kpt; spin; max resid(k); each band: 9.67E-15 9.46E-15 5.37E-15 5.37E-15 5.87E-15 5.87E-15 5.12E-15 5.11E-15 2.97E-15 2.91E-15 6.76E-15 7.33E-15 7.38E-15 6.34E-15 9.18E-15 6.67E-16 6.69E-16 5.22E-15 1.63E-15 1.63E-15 7.67E-15 2.90E-15 3.05E-15 5.35E-15 5.40E-15 3.79E-15 1.14E-14 5.46E-15 3.45E-15 3.47E-15 2.10E-15 2.12E-15 1.14E-14 6.72E-15 4.69E-15 4.81E-15 8.55E-15 6.78E-15 1.63E-14 7.00E-10 0.2500 0.0000 0.2500 1 1.34238E-04 kpt; spin; max resid(k); each band: 7.42E-15 7.12E-15 6.53E-15 6.45E-15 6.01E-15 4.45E-15 4.74E-15 4.10E-15 3.92E-15 4.57E-15 6.02E-15 6.56E-15 7.16E-15 4.79E-15 4.45E-15 6.32E-15 1.99E-15 9.09E-15 2.29E-15 5.99E-15 8.07E-15 6.68E-15 3.99E-15 4.69E-15 4.85E-15 3.78E-15 3.84E-15 2.30E-15 7.48E-15 5.03E-15 3.14E-15 8.72E-15 1.27E-14 4.44E-15 8.58E-15 1.37E-14 1.32E-12 3.99E-10 1.33E-09 1.34E-04 0.5000 0.0000 0.2500 1 2.42218E-05 kpt; spin; max resid(k); each band: 7.27E-15 7.03E-15 5.52E-15 5.70E-15 4.53E-15 6.36E-15 4.68E-15 4.37E-15 2.86E-15 6.42E-16 6.90E-15 3.69E-15 5.58E-15 3.77E-15 2.76E-15 7.51E-15 1.85E-15 1.60E-15 9.57E-15 7.70E-15 7.36E-15 5.74E-15 5.54E-15 5.61E-15 5.00E-15 3.12E-15 2.94E-15 3.85E-15 1.79E-15 1.32E-14 1.29E-14 4.78E-15 4.01E-14 1.03E-12 4.32E-12 3.77E-12 4.19E-11 4.71E-08 7.55E-07 2.42E-05 0.2500 0.2500 0.2500 1 7.87113E-05 kpt; spin; max resid(k); each band: 6.44E-15 5.74E-15 5.90E-15 6.10E-15 5.74E-15 4.84E-15 5.12E-15 4.06E-15 3.67E-15 3.87E-15 6.26E-15 5.65E-15 2.09E-15 6.96E-15 4.26E-15 2.95E-15 8.23E-15 2.49E-15 6.91E-15 7.40E-15 5.77E-15 4.01E-15 4.93E-15 3.66E-15 5.91E-15 5.51E-15 3.44E-15 4.36E-15 2.43E-15 3.80E-15 2.79E-15 6.43E-15 5.78E-15 1.22E-14 5.86E-14 2.50E-11 2.60E-09 3.62E-08 9.88E-08 7.87E-05 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 1.50475000000000 0.86876781756309 1.41890000000000 2 1.50475000000000 -0.86876781756309 4.25670000000000 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= 5.687130773168 5.687130773168 10.725329595014 bohr = 3.009500000000 3.009500000000 5.675600000000 angstroms Fermi (or HOMO) energy (hartree) = -0.04038 Average Vxc (hartree)= -0.38949 Eigenvalues (hartree) for nkpt= 4 k points: kpt# 1, nband= 40, wtk= 0.06250, kpt= 0.0000 0.0000 0.2500 (reduced coord) -0.39416 -0.38776 -0.37445 -0.37445 -0.37316 -0.37316 -0.35493 -0.35493 -0.34887 -0.34887 -0.34026 -0.23464 -0.03301 0.23877 0.47832 0.49998 0.49998 0.50725 0.54577 0.54577 0.60061 0.65194 0.65194 0.65892 0.65892 0.66291 0.69950 0.78029 0.79502 0.79502 0.80097 0.80097 0.91234 0.96148 1.03600 1.03600 1.06737 1.06737 1.10940 1.19365 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 0.53697 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 40, wtk= 0.37500, kpt= 0.2500 0.0000 0.2500 (reduced coord) -0.39025 -0.38479 -0.37805 -0.37219 -0.36606 -0.36081 -0.35931 -0.35707 -0.35590 -0.34954 -0.28161 -0.17763 0.02310 0.18873 0.27787 0.29086 0.35312 0.44117 0.45515 0.46473 0.48514 0.61993 0.66134 0.66182 0.71632 0.80188 0.80788 0.83247 0.87885 0.89116 0.92644 0.97974 1.01005 1.01948 1.04698 1.06297 1.13499 1.19490 1.21115 1.28460 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 0.00036 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 3, nband= 40, wtk= 0.18750, kpt= 0.5000 0.0000 0.2500 (reduced coord) -0.39967 -0.39536 -0.38873 -0.37896 -0.36373 -0.35686 -0.35168 -0.34626 -0.33848 -0.33791 -0.10824 -0.09652 -0.00157 0.00024 0.17138 0.20370 0.27890 0.37989 0.42200 0.44148 0.47227 0.47336 0.62439 0.64371 0.76862 0.82052 0.82110 0.83385 1.03503 1.08083 1.08805 1.09994 1.15738 1.17148 1.18928 1.19200 1.19481 1.25755 1.26759 1.30586 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 1.99980 1.99904 0.01013 0.00793 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 4, nband= 40, wtk= 0.37500, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.38448 -0.38106 -0.37856 -0.37650 -0.37106 -0.36318 -0.36123 -0.35699 -0.35180 -0.34243 -0.15590 -0.06215 0.06529 0.08475 0.12420 0.15984 0.18867 0.31231 0.35977 0.44053 0.58832 0.61078 0.68600 0.71717 0.74770 0.79786 0.80052 0.88426 0.89255 0.96854 0.96930 1.07295 1.08784 1.12443 1.16762 1.21781 1.25534 1.26433 1.27499 1.34974 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 1.90170 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ,Min el dens= 1.2576E-03 el/bohr^3 at reduced coord. 0.3333 0.6667 0.2400 , next min= 1.2576E-03 el/bohr^3 at reduced coord. 0.3333 0.6667 0.2600 ,Max el dens= 7.8963E-01 el/bohr^3 at reduced coord. 0.7407 0.4815 0.8000 , next max= 7.8963E-01 el/bohr^3 at reduced coord. 0.7407 0.2593 0.8000 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 6.77820303947096E+01 Hartree energy = 1.87847408048966E+01 XC energy =-1.30337392161346E+01 Ewald energy =-7.79755589808058E+01 PspCore energy = 1.11192918282139E+01 Loc. psp. energy=-2.10070950135304E+01 NL psp energy=-7.54101066585341E+01 >>>>> Internal E=-8.97404368411849E+01 -kT*entropy =-1.79763619603079E-03 >>>>>>>>> Etotal=-8.97422344773809E+01 Other information on the energy : Total energy(eV)=-2.44201044825317E+03 ; Band energy (Ha)= -7.9935849350E+00 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.10682635E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.10682635E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.76527585E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 4.3972E-01 GPa] - sigma(1 1)= -3.25639512E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -3.25639512E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 5.19362019E+00 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 5.6871307732E+00 5.6871307732E+00 1.0725329595E+01 Bohr amu 1.12411000E+02 ecut 2.50000000E+01 Hartree etotal -8.9742234477E+01 fcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 ixc 11 kpt 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 kptrlen 2.14506592E+01 kptopt 1 kptrlatt 4 0 0 0 4 0 0 0 2 P mkmem 4 natom 2 nband 40 ngfft 27 27 50 nkpt 4 nstep 20 nsym 24 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 0.536975 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 2.000000 2.000000 0.000355 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 1.999804 1.999038 0.010127 0.007926 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 2.000000 1.901700 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 194 strten -1.1068263497E-04 -1.1068263497E-04 1.7652758516E-04 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 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 1 1 0 -1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 -1 -1 0 0 1 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1 0 1 0 -1 -1 0 0 0 1 0 -1 0 1 1 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 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 -1 -1 0 1 0 0 0 0 1 1 1 0 -1 0 0 0 0 -1 1 0 0 -1 -1 0 0 0 1 -1 0 0 1 1 0 0 0 -1 0 -1 0 1 1 0 0 0 1 0 1 0 -1 -1 0 0 0 -1 1 1 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 -1 tnons 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 0.0000000 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 0.0000000 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 0.0000000 0.0000000 0.0000000 0.0000000 toldfe 1.00000000E-10 Hartree tolmxf 5.00000000E-06 tsmear 7.34986491E-03 Hartree typat 1 1 wtk 0.06250 0.37500 0.18750 0.37500 xangst 1.5047500000E+00 8.6876781756E-01 1.4189000000E+00 1.5047500000E+00 -8.6876781756E-01 4.2567000000E+00 xcart 2.8435653866E+00 1.6417332414E+00 2.6813323988E+00 2.8435653866E+00 -1.6417332414E+00 8.0439971963E+00 xred 3.3333333333E-01 6.6666666667E-01 2.5000000000E-01 6.6666666667E-01 3.3333333333E-01 7.5000000000E-01 znucl 48.00000 ================================================================================ - Total cpu time (s,m,h): 165.0 2.75 0.046 - Total wall clock time (s,m,h): 165.3 2.76 0.046 - 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) 93.381 56.6 93.546 56.6 11762 - projbd 28.543 17.3 28.566 17.3 18724 - nonlop(apply) 17.473 10.6 17.424 10.5 11762 - vtowfk(ssdiag) 6.748 4.1 6.807 4.1 -1 - cgwf-O(npw) 5.012 3.0 5.088 3.1 -1 - fourwf(den) 3.291 2.0 3.304 2.0 741 - nonlop(forces) 3.123 1.9 3.151 1.9 2080 - getghc-other 1.801 1.1 1.765 1.1 -1 - fourdp 1.168 0.7 1.177 0.7 178 - xc:pot/=fourdp 0.865 0.5 0.877 0.5 14 - 47 others 3.320 2.0 3.285 2.0 - subtotal 164.725 99.8 164.990 99.8 ================================================================================ Calculation completed. Delivered 0 WARNINGs and 0 COMMENTs to log file. +Overall time at end (sec) : cpu= 165.0 wall= 165.3