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.100 - output file -> gs_100.out - root for input files -> coi - root for output files -> coo 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 = 3 ixc = 11 lmnmax = 4 lnmax = 4 mband = 21 mffmem = 1 P mgfft = 36 mkmem = 10 mpssoang= 4 mpw = 911 mqgrid = 1201 natom = 2 nfft = 20736 nkpt = 10 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 1 occopt = 3 ================================================================================ P This job should need less than 8.563 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 2.921 Mbytes ; DEN or POT disk file : 0.160 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 4.7435905190E+00 4.7435905190E+00 7.6894845752E+00 Bohr amu 5.89332000E+01 ecut 2.50000000E+01 Hartree iscf 3 ixc 11 kpt 0.00000000E+00 0.00000000E+00 1.25000000E-01 2.00000000E-01 0.00000000E+00 1.25000000E-01 4.00000000E-01 0.00000000E+00 1.25000000E-01 2.00000000E-01 2.00000000E-01 1.25000000E-01 4.00000000E-01 2.00000000E-01 1.25000000E-01 0.00000000E+00 0.00000000E+00 3.75000000E-01 2.00000000E-01 0.00000000E+00 3.75000000E-01 4.00000000E-01 0.00000000E+00 3.75000000E-01 2.00000000E-01 2.00000000E-01 3.75000000E-01 4.00000000E-01 2.00000000E-01 3.75000000E-01 kptrlen 2.37179526E+01 kptopt 1 kptrlatt 5 0 0 0 5 0 0 0 4 P mkmem 10 natom 2 nband 21 ngfft 24 24 36 nkpt 10 nstep 35 nsym 24 ntypat 1 occ 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 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 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 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 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 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 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 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 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 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 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-08 Hartree tsmear 1.83746623E-03 Hartree typat 1 1 wtk 0.02000 0.12000 0.12000 0.12000 0.12000 0.02000 0.12000 0.12000 0.12000 0.12000 xangst 1.2551000000E+00 7.2463232286E-01 1.0172750000E+00 1.2551000000E+00 -7.2463232286E-01 3.0518250000E+00 xcart 2.3717952595E+00 1.3693566315E+00 1.9223711438E+00 2.3717952595E+00 -1.3693566315E+00 5.7671134314E+00 xred 3.3333333333E-01 6.6666666667E-01 2.5000000000E-01 6.6666666667E-01 3.3333333333E-01 7.5000000000E-01 znucl 27.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 2.3717953 -4.1080699 0.0000000 G(1)= 0.2108108 -0.1217117 0.0000000 R(2)= 2.3717953 4.1080699 0.0000000 G(2)= 0.2108108 0.1217117 0.0000000 R(3)= 0.0000000 0.0000000 7.6894846 G(3)= 0.0000000 0.0000000 0.1300477 Unit cell volume ucvol= 1.4984500E+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= 24 24 36 ecut(hartree)= 25.000 => boxcut(ratio)= 2.08003 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is co2.fhi - pspatm: opening atomic psp file co2.fhi OPIUM generated Co potential 27.00000 9.00000 50520 znucl, zion, pspdat 6 11 3 3 1130 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg 1.013085 amesh (Hamman grid) pspatm: epsatm= 54.04336827 --- l ekb(1:nproj) --> 0 0.575000 1 10.076875 2 -8.455859 pspatm: atomic psp has been read and splines computed 1.94556126E+03 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 21 bands with npw= 911 for ikpt= 1 P newkpt: treating 21 bands with npw= 896 for ikpt= 2 P newkpt: treating 21 bands with npw= 897 for ikpt= 3 P newkpt: treating 21 bands with npw= 898 for ikpt= 4 P newkpt: treating 21 bands with npw= 894 for ikpt= 5 P newkpt: treating 21 bands with npw= 906 for ikpt= 6 P newkpt: treating 21 bands with npw= 905 for ikpt= 7 P newkpt: treating 21 bands with npw= 892 for ikpt= 8 P newkpt: treating 21 bands with npw= 889 for ikpt= 9 P newkpt: treating 21 bands with npw= 888 for ikpt= 10 setup2: Arith. and geom. avg. npw (full set) are 895.420 895.402 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -49.797511843904 -4.980E+01 1.653E-01 3.892E+03 0.000E+00 0.000E+00 ETOT 2 -50.839413979551 -1.042E+00 3.059E-02 1.561E+03 0.000E+00 0.000E+00 ETOT 3 -51.854893122214 -1.015E+00 2.435E-02 8.101E+01 0.000E+00 0.000E+00 ETOT 4 -51.894456256761 -3.956E-02 4.339E-03 8.426E-01 0.000E+00 0.000E+00 ETOT 5 -51.894187692917 2.686E-04 2.468E-03 6.332E-01 0.000E+00 0.000E+00 ETOT 6 -51.894598006798 -4.103E-04 1.020E-03 1.239E-01 0.000E+00 0.000E+00 ETOT 7 -51.894719837465 -1.218E-04 1.458E-03 1.667E-03 0.000E+00 0.000E+00 ETOT 8 -51.894720702175 -8.647E-07 6.256E-04 1.174E-03 0.000E+00 0.000E+00 ETOT 9 -51.894721800573 -1.098E-06 9.564E-04 1.712E-04 0.000E+00 0.000E+00 ETOT 10 -51.894721713535 8.704E-08 3.357E-04 1.897E-04 0.000E+00 0.000E+00 ETOT 11 -51.894721898945 -1.854E-07 5.999E-04 3.265E-05 0.000E+00 0.000E+00 ETOT 12 -51.894721921551 -2.261E-08 1.638E-04 1.938E-05 0.000E+00 0.000E+00 ETOT 13 -51.894721930190 -8.639E-09 3.696E-04 5.168E-06 0.000E+00 0.000E+00 ETOT 14 -51.894721928896 1.294E-09 9.436E-05 5.315E-06 0.000E+00 0.000E+00 At SCF step 14, etot is converged : for the second time, diff in etot= 1.294E-09 < toldfe= 1.000E-08 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.62676710E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.62676710E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 5.06987368E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 1.0060E-06; max= 9.4356E-05 0.0000 0.0000 0.1250 1 9.43565E-05 kpt; spin; max resid(k); each band: 4.66E-11 1.54E-10 1.45E-11 1.40E-11 6.46E-11 5.68E-12 5.66E-12 1.42E-11 1.41E-11 3.88E-11 6.51E-12 6.54E-12 1.61E-10 2.98E-12 5.24E-13 5.29E-13 2.79E-11 5.81E-12 1.24E-12 1.18E-12 9.44E-05 0.2000 0.0000 0.1250 1 1.59661E-10 kpt; spin; max resid(k); each band: 5.50E-11 1.60E-10 4.05E-11 7.24E-11 1.01E-10 4.30E-11 7.96E-11 3.37E-11 7.39E-11 1.92E-11 8.38E-12 3.99E-11 1.55E-10 8.12E-12 9.89E-13 2.95E-11 1.39E-11 3.43E-11 5.94E-11 1.24E-10 9.76E-11 0.4000 0.0000 0.1250 1 9.26015E-05 kpt; spin; max resid(k); each band: 7.27E-11 7.14E-11 5.23E-11 1.12E-10 2.99E-12 1.36E-10 5.41E-11 1.40E-11 4.79E-11 5.35E-11 1.30E-10 7.10E-11 3.43E-11 8.09E-11 6.30E-11 1.70E-12 5.63E-11 2.21E-11 1.54E-11 1.09E-11 9.26E-05 0.2000 0.2000 0.1250 1 1.39864E-10 kpt; spin; max resid(k); each band: 7.74E-11 3.97E-11 1.40E-10 4.46E-11 2.56E-11 6.70E-11 1.65E-11 1.20E-10 8.84E-11 3.06E-11 5.33E-11 7.29E-11 8.49E-11 4.71E-12 3.06E-11 3.01E-11 4.72E-11 3.54E-11 4.70E-11 1.77E-11 1.31E-10 0.4000 0.2000 0.1250 1 2.23222E-05 kpt; spin; max resid(k); each band: 7.70E-11 5.95E-11 7.32E-11 1.13E-10 2.47E-11 4.02E-11 1.21E-10 1.26E-10 1.24E-11 1.41E-10 2.12E-11 1.23E-11 1.46E-11 4.82E-11 3.25E-11 4.47E-11 8.95E-11 3.97E-11 4.61E-11 8.08E-12 2.23E-05 0.0000 0.0000 0.3750 1 1.66049E-06 kpt; spin; max resid(k); each band: 3.37E-11 3.78E-11 9.40E-11 8.65E-11 3.19E-11 3.25E-11 2.53E-11 2.53E-11 3.21E-11 3.21E-11 2.59E-11 2.70E-11 1.21E-10 7.93E-11 1.77E-11 7.32E-12 4.74E-13 5.35E-13 2.77E-12 3.12E-12 1.66E-06 0.2000 0.0000 0.3750 1 1.82139E-09 kpt; spin; max resid(k); each band: 4.25E-11 4.21E-11 1.16E-10 8.95E-11 1.47E-10 8.98E-11 5.68E-11 4.10E-11 5.74E-11 5.05E-11 4.18E-11 3.98E-11 1.08E-10 1.20E-11 2.19E-11 7.15E-11 2.25E-12 1.47E-11 4.68E-12 2.27E-11 1.82E-09 0.4000 0.0000 0.3750 1 1.23874E-10 kpt; spin; max resid(k); each band: 6.53E-11 4.97E-11 1.15E-10 8.62E-11 1.02E-11 1.24E-10 2.73E-11 1.01E-10 6.52E-12 2.51E-11 9.68E-11 8.67E-11 2.49E-11 4.63E-11 7.02E-11 3.43E-12 3.59E-11 4.57E-12 2.05E-11 2.45E-11 8.32E-11 0.2000 0.2000 0.3750 1 5.56757E-08 kpt; spin; max resid(k); each band: 6.62E-11 4.72E-11 1.06E-10 2.44E-11 1.12E-10 1.09E-10 5.31E-11 4.12E-11 7.45E-11 1.02E-10 4.49E-11 7.98E-11 7.81E-12 1.25E-11 4.91E-11 4.13E-11 6.71E-11 5.92E-11 3.55E-11 2.74E-08 5.57E-08 0.4000 0.2000 0.3750 1 2.16309E-07 kpt; spin; max resid(k); each band: 6.74E-11 5.75E-11 1.19E-10 4.75E-11 5.93E-11 5.09E-11 7.83E-11 5.81E-11 1.14E-10 9.43E-11 3.13E-11 2.97E-11 4.75E-11 4.82E-11 1.82E-11 3.89E-11 3.86E-11 6.31E-11 3.98E-11 5.20E-10 2.16E-07 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 1.25510000000000 0.72463232285990 1.01727500000000 2 1.25510000000000 -0.72463232285990 3.05182500000000 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= 4.743590518959 4.743590518959 7.689484575211 bohr = 2.510200000000 2.510200000000 4.069100000000 angstroms Fermi (or HOMO) energy (hartree) = -0.17176 Average Vxc (hartree)= -0.47254 Eigenvalues (hartree) for nkpt= 10 k points: kpt# 1, nband= 21, wtk= 0.02000, kpt= 0.0000 0.0000 0.1250 (reduced coord) -0.48356 -0.33576 -0.23783 -0.23783 -0.23712 -0.22633 -0.22633 -0.20704 -0.20704 -0.19406 -0.16982 -0.16982 0.12688 0.65660 0.74988 0.74988 0.75570 0.77437 0.84085 0.84085 1.00212 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 0.51604 0.51604 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 21, wtk= 0.12000, kpt= 0.2000 0.0000 0.1250 (reduced coord) -0.43590 -0.30966 -0.26667 -0.25841 -0.23714 -0.22457 -0.22283 -0.21091 -0.20567 -0.20544 -0.16593 -0.06487 0.14475 0.40839 0.55999 0.63145 0.68305 0.76726 0.81420 0.86459 0.87157 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 0.08054 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 3, nband= 21, wtk= 0.12000, kpt= 0.4000 0.0000 0.1250 (reduced coord) -0.34053 -0.31059 -0.29740 -0.26595 -0.23651 -0.22696 -0.21952 -0.17213 -0.17010 -0.16207 -0.15265 0.02302 0.13813 0.23069 0.37755 0.41162 0.49931 0.68783 0.70021 0.73633 0.98338 occupation numbers for kpt# 3 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.09998 0.57575 0.01017 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 4, nband= 21, wtk= 0.12000, kpt= 0.2000 0.2000 0.1250 (reduced coord) -0.35707 -0.29414 -0.28576 -0.28106 -0.24431 -0.23274 -0.22680 -0.19892 -0.17319 -0.17148 -0.15130 0.03338 0.19818 0.25991 0.27836 0.50970 0.52653 0.66205 0.66864 0.91933 0.92820 occupation numbers for kpt# 4 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.36994 0.92335 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 5, nband= 21, wtk= 0.12000, kpt= 0.4000 0.2000 0.1250 (reduced coord) -0.30982 -0.29878 -0.29175 -0.27539 -0.24861 -0.23735 -0.21705 -0.17310 -0.17222 -0.16399 -0.04934 0.00234 0.18648 0.22911 0.23940 0.39532 0.43258 0.47340 0.61540 0.94807 1.05913 occupation numbers for kpt# 5 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.34776 1.12420 0.02871 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 6, nband= 21, wtk= 0.02000, kpt= 0.0000 0.0000 0.3750 (reduced coord) -0.44095 -0.37283 -0.24663 -0.24595 -0.24040 -0.24040 -0.23485 -0.23485 -0.18977 -0.18977 -0.17506 -0.17506 0.30292 0.52907 0.67504 0.70866 0.77815 0.77815 0.81867 0.81867 0.99173 occupation numbers for kpt# 6 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99989 1.99989 1.71465 1.71465 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 7, nband= 21, wtk= 0.12000, kpt= 0.2000 0.0000 0.3750 (reduced coord) -0.39779 -0.33861 -0.27314 -0.25653 -0.24762 -0.23428 -0.22492 -0.21695 -0.19136 -0.18251 -0.17476 -0.14239 0.33391 0.44899 0.52732 0.56860 0.61859 0.70001 0.72704 0.73601 1.00402 occupation numbers for kpt# 7 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99995 1.99425 1.67340 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 8, nband= 21, wtk= 0.12000, kpt= 0.4000 0.0000 0.3750 (reduced coord) -0.33545 -0.31984 -0.28421 -0.27300 -0.21960 -0.21721 -0.19249 -0.18224 -0.16901 -0.16519 -0.16144 -0.08312 0.16369 0.22178 0.45852 0.48275 0.59043 0.60273 0.68706 0.69903 0.83869 occupation numbers for kpt# 8 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99997 1.99334 0.36510 0.05433 0.00723 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 9, nband= 21, wtk= 0.12000, kpt= 0.2000 0.2000 0.3750 (reduced coord) -0.33619 -0.30954 -0.27260 -0.27178 -0.24804 -0.24567 -0.22218 -0.20107 -0.17371 -0.16414 -0.14350 -0.08673 0.30453 0.32023 0.35835 0.41013 0.44500 0.62819 0.83498 0.90675 0.93886 occupation numbers for kpt# 9 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.48607 0.03107 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 10, nband= 21, wtk= 0.12000, kpt= 0.4000 0.2000 0.3750 (reduced coord) -0.31173 -0.30045 -0.27942 -0.26280 -0.25908 -0.23419 -0.20844 -0.19636 -0.16931 -0.16165 -0.03068 -0.00748 0.14340 0.14968 0.26419 0.34745 0.56571 0.58525 0.77242 0.85727 0.90166 occupation numbers for kpt# 10 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.41646 0.00814 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= 1.0120E-04 el/bohr^3 at reduced coord. 0.3333 0.6667 0.2500 , next min= 1.0120E-04 el/bohr^3 at reduced coord. 0.6667 0.3333 0.7500 ,Max el dens= 7.9521E-01 el/bohr^3 at reduced coord. 0.7917 0.4167 0.8333 , next max= 7.9521E-01 el/bohr^3 at reduced coord. 0.6250 0.4167 0.8333 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 6.05768474054495E+01 Hartree energy = 7.75966904575259E+00 XC energy =-9.94102016347149E+00 Ewald energy =-5.54922009903406E+01 PspCore energy = 1.29838252902426E+01 Loc. psp. energy=-1.75812280962872E+00 NL psp energy=-6.60207114629934E+01 >>>>> Internal E=-5.18917136849895E+01 -kT*entropy =-3.00824390640031E-03 >>>>>>>>> Etotal=-5.18947219288959E+01 Other information on the energy : Total energy(eV)=-1.41212723192777E+03 ; Band energy (Ha)= -4.5770398048E+00 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.62676710E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.62676710E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 5.06987368E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.7970E+00 GPa] - sigma(1 1)= 1.94966194E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.94966194E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.49160814E+00 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 4.7435905190E+00 4.7435905190E+00 7.6894845752E+00 Bohr amu 5.89332000E+01 ecut 2.50000000E+01 Hartree etotal -5.1894721929E+01 fcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 iscf 3 ixc 11 kpt 0.00000000E+00 0.00000000E+00 1.25000000E-01 2.00000000E-01 0.00000000E+00 1.25000000E-01 4.00000000E-01 0.00000000E+00 1.25000000E-01 2.00000000E-01 2.00000000E-01 1.25000000E-01 4.00000000E-01 2.00000000E-01 1.25000000E-01 0.00000000E+00 0.00000000E+00 3.75000000E-01 2.00000000E-01 0.00000000E+00 3.75000000E-01 4.00000000E-01 0.00000000E+00 3.75000000E-01 2.00000000E-01 2.00000000E-01 3.75000000E-01 4.00000000E-01 2.00000000E-01 3.75000000E-01 kptrlen 2.37179526E+01 kptopt 1 kptrlatt 5 0 0 0 5 0 0 0 4 P mkmem 10 natom 2 nband 21 ngfft 24 24 36 nkpt 10 nstep 35 nsym 24 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.999989 0.516043 0.516043 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 0.080537 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 1.099976 0.575752 0.010174 0.000061 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 1.999999 1.369943 0.923353 0.000029 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 1.347758 1.124201 0.028711 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 1.999889 1.999889 1.714654 1.714654 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 1.999953 1.994248 1.673399 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 1.999975 1.993342 0.365103 0.054331 0.007226 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 1.486073 0.031071 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 1.999997 0.416457 0.008135 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 6.6267670981E-05 6.6267670981E-05 5.0698736786E-05 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-08 Hartree tsmear 1.83746623E-03 Hartree typat 1 1 wtk 0.02000 0.12000 0.12000 0.12000 0.12000 0.02000 0.12000 0.12000 0.12000 0.12000 xangst 1.2551000000E+00 7.2463232286E-01 1.0172750000E+00 1.2551000000E+00 -7.2463232286E-01 3.0518250000E+00 xcart 2.3717952595E+00 1.3693566315E+00 1.9223711438E+00 2.3717952595E+00 -1.3693566315E+00 5.7671134314E+00 xred 3.3333333333E-01 6.6666666667E-01 2.5000000000E-01 6.6666666667E-01 3.3333333333E-01 7.5000000000E-01 znucl 27.00000 ================================================================================ - Total cpu time (s,m,h): 101.2 1.69 0.028 - Total wall clock time (s,m,h): 101.2 1.69 0.028 - 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) 62.176 61.5 62.122 61.4 16729 - nonlop(apply) 11.799 11.7 11.798 11.7 16729 - projbd 10.617 10.5 10.604 10.5 26738 - cgwf-O(npw) 3.400 3.4 3.377 3.3 -1 - fourwf(den) 3.059 3.0 3.080 3.0 1546 - vtowfk(ssdiag) 2.436 2.4 2.457 2.4 -1 - nonlop(forces) 2.203 2.2 2.236 2.2 2940 - getghc-other 1.244 1.2 1.352 1.3 -1 - fourdp 0.607 0.6 0.604 0.6 191 - pspini 0.529 0.5 0.528 0.5 1 - 47 others 2.945 2.9 2.878 2.8 - subtotal 101.016 99.9 101.036 99.8 ================================================================================ Calculation completed. Delivered 0 WARNINGs and 0 COMMENTs to log file. +Overall time at end (sec) : cpu= 101.2 wall= 101.2