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.099 - output file -> gs_099.out - root for input files -> coi - root for output files -> coo 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 = 20 mffmem = 1 P mgfft = 36 mkmem = 10 mpssoang= 4 mpw = 898 mqgrid = 1201 natom = 2 nfft = 20736 nkpt = 10 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1 occopt = 3 ================================================================================ P This job should need less than 9.331 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 2.742 Mbytes ; DEN or POT disk file : 0.160 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 4.7273388743E+00 4.7273388743E+00 7.6652960808E+00 Bohr amu 5.89332000E+01 ecut 2.50000000E+01 Hartree 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 2.36366944E+01 kptopt 1 kptrlatt 5 0 0 0 5 0 0 0 4 P mkmem 10 natom 2 nband 20 ngfft 24 24 36 nkpt 10 nstep 25 nsym 12 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 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 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 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 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 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 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 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 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 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 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 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 1.2508000000E+00 7.2214971670E-01 1.0140750000E+00 1.2508000000E+00 -7.2214971670E-01 3.0422250000E+00 xcart 2.3636694371E+00 1.3646651858E+00 1.9163240202E+00 2.3636694371E+00 -1.3646651858E+00 5.7489720606E+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)= 2.3636694 -4.0939956 0.0000000 G(1)= 0.2115355 -0.1221301 0.0000000 R(2)= 2.3636694 4.0939956 0.0000000 G(2)= 0.2115355 0.1221301 0.0000000 R(3)= 0.0000000 0.0000000 7.6652961 G(3)= 0.0000000 0.0000000 0.1304581 Unit cell volume ucvol= 1.4835187E+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)= 2.08660 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is co.fhi - pspatm: opening atomic psp file co.fhi OPIUM generated Co potential 27.00000 9.00000 50502 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= 47.32370651 --- l ekb(1:nproj) --> 0 0.925000 1 7.710491 2 -8.130347 pspatm: atomic psp has been read and splines computed 1.70365343E+03 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 20 bands with npw= 887 for ikpt= 1 P newkpt: treating 20 bands with npw= 885 for ikpt= 2 P newkpt: treating 20 bands with npw= 888 for ikpt= 3 P newkpt: treating 20 bands with npw= 889 for ikpt= 4 P newkpt: treating 20 bands with npw= 879 for ikpt= 5 P newkpt: treating 20 bands with npw= 894 for ikpt= 6 P newkpt: treating 20 bands with npw= 898 for ikpt= 7 P newkpt: treating 20 bands with npw= 881 for ikpt= 8 P newkpt: treating 20 bands with npw= 883 for ikpt= 9 P newkpt: treating 20 bands with npw= 876 for ikpt= 10 setup2: Arith. and geom. avg. npw (full set) are 885.100 885.077 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -49.797633267783 -4.980E+01 2.143E-01 3.917E+03 0.000E+00 0.000E+00 ETOT 2 -50.800227259008 -1.003E+00 1.975E-02 1.638E+03 0.000E+00 0.000E+00 ETOT 3 -51.869819178152 -1.070E+00 2.439E-02 1.225E+02 0.000E+00 0.000E+00 ETOT 4 -51.411047482394 4.588E-01 5.599E-03 1.913E+03 0.000E+00 0.000E+00 ETOT 5 -51.893936021804 -4.829E-01 1.271E-03 5.394E+01 0.000E+00 0.000E+00 ETOT 6 -51.894922557080 -9.865E-04 9.883E-04 5.626E+01 0.000E+00 0.000E+00 ETOT 7 -51.891473628948 3.449E-03 1.771E-04 5.984E+01 0.000E+00 0.000E+00 ETOT 8 -51.896187834220 -4.714E-03 2.116E-04 4.402E+01 0.000E+00 0.000E+00 ETOT 9 -51.896191396563 -3.562E-06 6.686E-05 3.897E+01 0.000E+00 0.000E+00 ETOT 10 -51.899850725923 -3.659E-03 2.963E-04 8.886E+00 0.000E+00 0.000E+00 ETOT 11 -51.900708506653 -8.578E-04 2.641E-04 2.670E+00 0.000E+00 0.000E+00 ETOT 12 -51.900134860662 5.736E-04 1.361E-04 6.622E+00 0.000E+00 0.000E+00 ETOT 13 -51.901671587624 -1.537E-03 5.547E-04 1.796E+00 0.000E+00 0.000E+00 ETOT 14 -51.901744872718 -7.329E-05 2.705E-04 1.535E+00 0.000E+00 0.000E+00 ETOT 15 -51.901776016233 -3.114E-05 1.924E-04 1.739E+00 0.000E+00 0.000E+00 ETOT 16 -51.901699941685 7.607E-05 1.888E-04 1.890E+00 0.000E+00 0.000E+00 ETOT 17 -51.901939842758 -2.399E-04 1.769E-04 9.104E-01 0.000E+00 0.000E+00 ETOT 18 -51.901953772104 -1.393E-05 1.402E-04 6.613E-01 0.000E+00 0.000E+00 ETOT 19 -51.901874474251 7.930E-05 1.456E-04 9.203E-01 0.000E+00 0.000E+00 ETOT 20 -51.902021482913 -1.470E-04 1.115E-04 1.095E-01 0.000E+00 0.000E+00 ETOT 21 -51.902033745444 -1.226E-05 1.979E-04 5.318E-02 0.000E+00 0.000E+00 ETOT 22 -51.902001002882 3.274E-05 7.866E-05 1.929E-01 0.000E+00 0.000E+00 ETOT 23 -51.902043800165 -4.280E-05 1.672E-04 3.796E-02 0.000E+00 0.000E+00 ETOT 24 -51.902045252141 -1.452E-06 6.611E-05 3.752E-02 0.000E+00 0.000E+00 ETOT 25 -51.902043053416 2.199E-06 1.509E-04 3.795E-02 0.000E+00 0.000E+00 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.01276952E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.01276952E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 9.22237670E-05 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 25 was not enough SCF cycles to converge; maximum energy difference= 2.199E-06 exceeds toldfe= 1.000E-10 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 7.9021E-07; max= 1.5087E-04 0.0000 0.0000 0.1250 1 1.61190E-09 kpt; spin; max resid(k); each band: 3.90E-10 1.18E-09 1.59E-09 1.59E-09 1.41E-09 1.61E-09 1.61E-09 1.45E-09 1.45E-09 4.03E-10 1.45E-09 1.46E-09 1.27E-09 4.64E-10 3.93E-10 2.74E-10 3.12E-10 9.56E-10 6.05E-10 1.11E-09 0.2000 0.0000 0.1250 1 1.50865E-04 kpt; spin; max resid(k); each band: 4.45E-10 1.31E-09 1.38E-09 1.46E-09 1.52E-09 1.51E-09 1.47E-09 1.55E-09 1.54E-09 1.62E-09 1.48E-09 1.22E-09 1.37E-09 1.99E-09 1.98E-10 1.05E-09 3.61E-09 4.68E-09 2.32E-08 1.51E-04 0.4000 0.0000 0.1250 1 5.88260E-09 kpt; spin; max resid(k); each band: 1.01E-09 1.47E-09 1.36E-09 1.41E-09 1.43E-09 1.44E-09 1.40E-09 1.79E-09 1.61E-09 1.55E-09 1.51E-09 8.66E-10 1.52E-09 1.17E-09 2.81E-09 3.60E-10 3.15E-09 9.19E-10 5.88E-09 7.67E-10 0.2000 0.2000 0.1250 1 6.82556E-06 kpt; spin; max resid(k); each band: 8.24E-10 1.37E-09 1.41E-09 1.41E-09 1.38E-09 1.49E-09 1.43E-09 1.55E-09 1.67E-09 1.54E-09 1.69E-09 9.59E-10 7.24E-10 1.70E-09 1.73E-09 1.38E-09 3.05E-09 2.19E-09 2.36E-09 6.83E-06 0.4000 0.2000 0.1250 1 5.32821E-09 kpt; spin; max resid(k); each band: 1.32E-09 1.47E-09 1.39E-09 1.33E-09 1.38E-09 1.39E-09 1.55E-09 1.65E-09 1.55E-09 1.64E-09 1.42E-09 1.67E-09 1.78E-09 1.26E-09 1.43E-09 5.89E-10 4.14E-09 1.84E-09 1.78E-09 5.33E-09 0.0000 0.0000 0.3750 1 1.56536E-09 kpt; spin; max resid(k); each band: 3.82E-10 6.84E-10 1.31E-09 1.11E-09 1.52E-09 1.52E-09 1.57E-09 1.57E-09 1.48E-09 1.49E-09 1.47E-09 1.48E-09 9.88E-10 9.97E-10 5.19E-10 5.24E-10 2.71E-10 3.08E-10 8.93E-10 8.46E-10 0.2000 0.0000 0.3750 1 3.51634E-09 kpt; spin; max resid(k); each band: 6.79E-10 9.94E-10 1.32E-09 1.43E-09 1.43E-09 1.51E-09 1.54E-09 1.55E-09 1.56E-09 1.56E-09 1.54E-09 1.52E-09 1.21E-09 1.74E-09 1.41E-09 1.81E-09 3.23E-10 3.52E-09 4.24E-10 3.19E-09 0.4000 0.0000 0.3750 1 7.22694E-09 kpt; spin; max resid(k); each band: 1.21E-09 1.34E-09 1.37E-09 1.44E-09 1.46E-09 1.27E-09 1.49E-09 1.18E-09 1.77E-09 1.77E-09 1.51E-09 1.15E-09 1.65E-09 1.50E-09 2.22E-09 2.39E-10 1.46E-09 3.98E-10 4.84E-09 7.23E-09 0.2000 0.2000 0.3750 1 2.55179E-08 kpt; spin; max resid(k); each band: 9.75E-10 1.26E-09 1.50E-09 1.41E-09 1.36E-09 1.41E-09 1.55E-09 1.51E-09 1.58E-09 1.66E-09 1.64E-09 1.39E-09 1.19E-09 2.02E-09 5.78E-10 2.97E-09 2.24E-09 1.65E-09 5.01E-09 2.55E-08 0.4000 0.2000 0.3750 1 3.55847E-09 kpt; spin; max resid(k); each band: 1.25E-09 1.33E-09 1.44E-09 1.43E-09 1.30E-09 1.40E-09 1.56E-09 1.58E-09 1.69E-09 1.56E-09 1.25E-09 1.28E-09 1.73E-09 1.58E-09 1.86E-09 1.82E-09 1.23E-09 2.39E-09 1.28E-09 3.56E-09 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 1.25080000000000 0.72214971670238 1.01407500000000 2 1.25080000000000 -0.72214971670238 3.04222500000000 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= 4.727338874284 4.727338874284 7.665296080811 bohr = 2.501600000000 2.501600000000 4.056300000000 angstroms Fermi (or HOMO) energy (hartree) = -0.08285 Average Vxc (hartree)= -0.47464 Eigenvalues (hartree) for nkpt= 10 k points: kpt# 1, nband= 20, wtk= 0.02000, kpt= 0.0000 0.0000 0.1250 (reduced coord) -0.39528 -0.24869 -0.14981 -0.14981 -0.14916 -0.13816 -0.13816 -0.11854 -0.11854 -0.10430 -0.08090 -0.08090 0.21695 0.73949 0.83741 0.83883 0.83883 0.85543 0.92562 0.92562 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99998 0.51308 0.51308 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 20, wtk= 0.12000, kpt= 0.2000 0.0000 0.1250 (reduced coord) -0.34736 -0.22236 -0.17875 -0.17075 -0.14917 -0.13633 -0.13450 -0.12253 -0.11718 -0.11699 -0.07696 0.02528 0.23481 0.49701 0.64940 0.71468 0.76756 0.84931 0.90024 0.95402 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 0.07793 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 3, nband= 20, wtk= 0.12000, kpt= 0.4000 0.0000 0.1250 (reduced coord) -0.25282 -0.22380 -0.21016 -0.17802 -0.14843 -0.13864 -0.13087 -0.08323 -0.08117 -0.07306 -0.06330 0.11352 0.22825 0.32108 0.46494 0.50224 0.58660 0.77161 0.78619 0.82465 occupation numbers for kpt# 3 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.10096 0.57231 0.00964 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 4, nband= 20, wtk= 0.12000, kpt= 0.2000 0.2000 0.1250 (reduced coord) -0.26846 -0.20693 -0.19829 -0.19374 -0.15638 -0.14463 -0.13852 -0.11039 -0.08429 -0.08257 -0.06201 0.12375 0.28806 0.34927 0.36921 0.59527 0.61419 0.74795 0.75666 1.00499 occupation numbers for kpt# 4 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.37213 0.92326 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 5, nband= 20, wtk= 0.12000, kpt= 0.4000 0.2000 0.1250 (reduced coord) -0.22271 -0.21165 -0.20431 -0.18738 -0.16075 -0.14912 -0.12866 -0.08422 -0.08334 -0.07500 0.04089 0.09289 0.27660 0.31910 0.32960 0.48275 0.52280 0.56012 0.70306 1.03071 occupation numbers for kpt# 5 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.35528 1.13278 0.02745 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 6, nband= 20, wtk= 0.02000, kpt= 0.0000 0.0000 0.3750 (reduced coord) -0.35246 -0.28460 -0.15879 -0.15765 -0.15242 -0.15242 -0.14680 -0.14680 -0.10104 -0.10104 -0.08617 -0.08617 0.39184 0.61499 0.75801 0.79113 0.86667 0.86667 0.90558 0.90558 occupation numbers for kpt# 6 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99990 1.99990 1.71806 1.71806 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 7, nband= 20, wtk= 0.12000, kpt= 0.2000 0.0000 0.3750 (reduced coord) -0.30919 -0.25027 -0.18572 -0.16886 -0.15978 -0.14614 -0.13670 -0.12863 -0.10271 -0.09366 -0.08589 -0.05293 0.42277 0.53704 0.61283 0.65530 0.70727 0.78458 0.81432 0.82121 occupation numbers for kpt# 7 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99996 1.99445 1.67896 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 8, nband= 20, wtk= 0.12000, kpt= 0.4000 0.0000 0.3750 (reduced coord) -0.24830 -0.23276 -0.19693 -0.18555 -0.13129 -0.12853 -0.10382 -0.09276 -0.08007 -0.07621 -0.07218 0.00711 0.25374 0.31167 0.54609 0.57278 0.67655 0.69165 0.76998 0.78444 occupation numbers for kpt# 8 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99998 1.99092 0.36115 0.05244 0.00598 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 9, nband= 20, wtk= 0.12000, kpt= 0.2000 0.2000 0.3750 (reduced coord) -0.24806 -0.22204 -0.18487 -0.18427 -0.16007 -0.15777 -0.13395 -0.11253 -0.08480 -0.07513 -0.05403 0.00342 0.39331 0.41007 0.44748 0.49948 0.53245 0.71575 0.91908 0.98685 occupation numbers for kpt# 9 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.48433 0.02949 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 10, nband= 20, wtk= 0.12000, kpt= 0.4000 0.2000 0.3750 (reduced coord) -0.22473 -0.21317 -0.19206 -0.17496 -0.17134 -0.14578 -0.11992 -0.10778 -0.08038 -0.07263 0.05976 0.08310 0.23352 0.23964 0.35442 0.43685 0.65209 0.67402 0.85950 0.93888 occupation numbers for kpt# 10 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.41255 0.00765 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ,Min el dens= 1.2405E-04 el/bohr^3 at reduced coord. 0.6667 0.3333 0.7500 , next min= 1.2406E-04 el/bohr^3 at reduced coord. 0.3333 0.6667 0.2500 ,Max el dens= 7.9395E-01 el/bohr^3 at reduced coord. 0.4167 0.7917 0.3333 , next max= 7.9395E-01 el/bohr^3 at reduced coord. 0.3750 0.7917 0.3333 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 6.04946233430537E+01 Hartree energy = 7.66952001791193E+00 XC energy =-9.94190280831442E+00 Ewald energy =-5.56777897695098E+01 PspCore energy = 1.14838686375574E+01 Loc. psp. energy=-4.92374173210980E+00 NL psp energy=-6.10036262025731E+01 >>>>> Internal E=-5.18990485139841E+01 -kT*entropy =-2.99453943177497E-03 >>>>>>>>> Etotal=-5.19020430534159E+01 Other information on the energy : Total energy(eV)=-1.41232644986205E+03 ; Band energy (Ha)= -2.9920990073E+00 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.01276952E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.01276952E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 9.22237670E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.8909E+00 GPa] - sigma(1 1)= 2.97967042E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 2.97967042E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 2.71331655E+00 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 4.7273388743E+00 4.7273388743E+00 7.6652960808E+00 Bohr amu 5.89332000E+01 ecut 2.50000000E+01 Hartree etotal -5.1902043053E+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 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 2.36366944E+01 kptopt 1 kptrlatt 5 0 0 0 5 0 0 0 4 P mkmem 10 natom 2 nband 20 ngfft 24 24 36 nkpt 10 nstep 25 nsym 12 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.999983 0.513083 0.513083 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 0.077928 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 1.100961 0.572306 0.009645 0.000048 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 1.372130 0.923258 0.000024 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 1.355278 1.132783 0.027447 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 1.999900 1.999900 1.718061 1.718061 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 1.999959 1.994445 1.678962 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 1.999978 1.990916 0.361152 0.052440 0.005982 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 1.484332 0.029487 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 0.412552 0.007646 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 187 strten 1.0127695217E-04 1.0127695217E-04 9.2223767038E-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 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 1.2508000000E+00 7.2214971670E-01 1.0140750000E+00 1.2508000000E+00 -7.2214971670E-01 3.0422250000E+00 xcart 2.3636694371E+00 1.3646651858E+00 1.9163240202E+00 2.3636694371E+00 -1.3646651858E+00 5.7489720606E+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): 137.1 2.28 0.038 - Total wall clock time (s,m,h): 137.1 2.28 0.038 - 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) 85.480 62.4 85.520 62.4 26596 - nonlop(apply) 16.391 12.0 16.322 11.9 26596 - projbd 12.350 9.0 12.287 9.0 42392 - fourwf(den) 4.760 3.5 4.740 3.5 2767 - cgwf-O(npw) 4.316 3.1 4.407 3.2 -1 - vtowfk(ssdiag) 3.295 2.4 3.283 2.4 -1 - nonlop(forces) 3.240 2.4 3.255 2.4 5000 - getghc-other 2.020 1.5 2.038 1.5 -1 - fourdp 0.994 0.7 0.961 0.7 336 - xc:pot/=fourdp 0.705 0.5 0.710 0.5 26 - 47 others 3.307 2.4 3.314 2.4 - subtotal 136.857 99.8 136.837 99.8 ================================================================================ Calculation completed. Delivered 1 WARNINGs and 0 COMMENTs to log file. +Overall time at end (sec) : cpu= 137.1 wall= 137.1