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 : Wed 18 May 2005. - input file -> gs.098 - output file -> gs_098.out - root for input files -> baxi - root for output files -> baxo Symmetries : space group Im -3 m (#229); Bravais cI (body-center cubic) ================================================================================ 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 = 6 mffmem = 1 P mgfft = 40 mkmem = 26 mpssoang= 4 mpw = 2511 mqgrid = 1201 natom = 1 nfft = 64000 nkpt = 26 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 3 ================================================================================ P This job should need less than 24.453 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 5.979 Mbytes ; DEN or POT disk file : 0.490 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 9.4227413771E+00 9.4227413771E+00 9.4227413771E+00 Bohr amu 1.37327000E+02 ecut 2.50000000E+01 Hartree ixc 11 kpt 6.25000000E-02 6.25000000E-02 6.25000000E-02 1.87500000E-01 6.25000000E-02 6.25000000E-02 3.12500000E-01 6.25000000E-02 6.25000000E-02 4.37500000E-01 6.25000000E-02 6.25000000E-02 -6.25000000E-02 6.25000000E-02 6.25000000E-02 1.87500000E-01 1.87500000E-01 6.25000000E-02 3.12500000E-01 1.87500000E-01 6.25000000E-02 -1.87500000E-01 1.87500000E-01 6.25000000E-02 3.12500000E-01 3.12500000E-01 6.25000000E-02 -3.12500000E-01 3.12500000E-01 6.25000000E-02 -1.87500000E-01 3.12500000E-01 6.25000000E-02 -4.37500000E-01 4.37500000E-01 6.25000000E-02 -3.12500000E-01 4.37500000E-01 6.25000000E-02 -4.37500000E-01 -4.37500000E-01 6.25000000E-02 -3.12500000E-01 -4.37500000E-01 6.25000000E-02 1.87500000E-01 1.87500000E-01 1.87500000E-01 3.12500000E-01 1.87500000E-01 1.87500000E-01 -1.87500000E-01 1.87500000E-01 1.87500000E-01 -3.12500000E-01 3.12500000E-01 1.87500000E-01 -4.37500000E-01 4.37500000E-01 1.87500000E-01 -3.12500000E-01 4.37500000E-01 1.87500000E-01 -4.37500000E-01 -4.37500000E-01 1.87500000E-01 -3.12500000E-01 3.12500000E-01 3.12500000E-01 -4.37500000E-01 4.37500000E-01 3.12500000E-01 -4.37500000E-01 -4.37500000E-01 3.12500000E-01 -4.37500000E-01 4.37500000E-01 4.37500000E-01 kptrlen 6.52826672E+01 kptopt 1 kptrlatt 8 0 0 0 8 0 0 0 8 P mkmem 26 natom 1 nband 6 ngfft 40 40 40 nkpt 26 nstep 35 nsym 48 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 occopt 3 rprim -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 229 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0 0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1 0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 1 1 0 0 1 1 1 0 0 -1 -1 0 0 1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1 0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0 -1 -1 -1 1 0 0 0 0 1 1 1 1 -1 0 0 0 0 -1 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 1 0 0 -1 -1 -1 0 1 0 -1 0 0 1 1 1 0 -1 0 0 0 1 0 1 0 -1 -1 -1 0 0 -1 0 -1 0 1 1 1 1 0 0 -1 -1 -1 0 0 1 -1 0 0 1 1 1 0 0 -1 0 1 0 0 0 1 -1 -1 -1 0 -1 0 0 0 -1 1 1 1 -1 -1 -1 1 0 0 0 1 0 1 1 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 1 0 -1 -1 -1 0 0 1 0 -1 0 1 1 1 0 0 -1 1 0 0 0 0 1 -1 -1 -1 -1 0 0 0 0 -1 1 1 1 -1 -1 -1 0 1 0 1 0 0 1 1 1 0 -1 0 -1 0 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 1 0 0 0 1 1 1 1 0 -1 0 0 0 -1 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 0 1 0 -1 -1 -1 1 0 0 0 -1 0 1 1 1 -1 0 0 0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1 toldfe 1.00000000E-06 Hartree tsmear 1.83746623E-03 Hartree typat 1 wtk 0.01563 0.04688 0.04688 0.02344 0.01172 0.04688 0.09375 0.04688 0.01563 0.04688 0.04688 0.04688 0.09375 0.04688 0.04688 0.01563 0.02344 0.01172 0.04688 0.04688 0.04688 0.04688 0.01172 0.04688 0.01563 0.01172 znucl 56.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= -4.7113707 4.7113707 4.7113707 G(1)= 0.0000000 0.1061262 0.1061262 R(2)= 4.7113707 -4.7113707 4.7113707 G(2)= 0.1061262 0.0000000 0.1061262 R(3)= 4.7113707 4.7113707 -4.7113707 G(3)= 0.1061262 0.1061262 0.0000000 Unit cell volume ucvol= 4.1831344E+02 bohr^3 Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 40 ecut(hartree)= 25.000 => boxcut(ratio)= 2.17916 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is ba_srl_gga.fhi - pspatm: opening atomic psp file ba_srl_gga.fhi OPIUM generated Ba potential 56.00000 10.00000 50518 znucl, zion, pspdat 6 11 3 3 1148 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg 1.013085 amesh (Hamman grid) pspatm: epsatm= 82.48439348 --- l ekb(1:nproj) --> 0 -1.025000 1 -0.810828 2 -5.434254 pspatm: atomic psp has been read and splines computed 8.24843935E+02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 6 bands with npw= 2493 for ikpt= 1 P newkpt: treating 6 bands with npw= 2492 for ikpt= 2 P newkpt: treating 6 bands with npw= 2500 for ikpt= 3 P newkpt: treating 6 bands with npw= 2500 for ikpt= 4 P newkpt: treating 6 bands with npw= 2511 for ikpt= 5 P newkpt: treating 6 bands with npw= 2488 for ikpt= 6 P newkpt: treating 6 bands with npw= 2489 for ikpt= 7 P newkpt: treating 6 bands with npw= 2502 for ikpt= 8 P newkpt: treating 6 bands with npw= 2487 for ikpt= 9 P newkpt: treating 6 bands with npw= 2489 for ikpt= 10 P newkpt: treating 6 bands with npw= 2495 for ikpt= 11 P newkpt: treating 6 bands with npw= 2494 for ikpt= 12 P newkpt: treating 6 bands with npw= 2502 for ikpt= 13 P newkpt: treating 6 bands with npw= 2500 for ikpt= 14 P newkpt: treating 6 bands with npw= 2506 for ikpt= 15 P newkpt: treating 6 bands with npw= 2478 for ikpt= 16 P newkpt: treating 6 bands with npw= 2472 for ikpt= 17 P newkpt: treating 6 bands with npw= 2495 for ikpt= 18 P newkpt: treating 6 bands with npw= 2499 for ikpt= 19 P newkpt: treating 6 bands with npw= 2503 for ikpt= 20 P newkpt: treating 6 bands with npw= 2501 for ikpt= 21 P newkpt: treating 6 bands with npw= 2504 for ikpt= 22 P newkpt: treating 6 bands with npw= 2506 for ikpt= 23 P newkpt: treating 6 bands with npw= 2509 for ikpt= 24 P newkpt: treating 6 bands with npw= 2499 for ikpt= 25 P newkpt: treating 6 bands with npw= 2490 for ikpt= 26 setup2: Arith. and geom. avg. npw (full set) are 2497.008 2496.996 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -25.409311927427 -2.541E+01 3.735E-01 3.899E+02 0.000E+00 0.000E+00 ETOT 2 -25.497707692505 -8.840E-02 7.079E-03 5.426E+00 0.000E+00 0.000E+00 ETOT 3 -25.498130145493 -4.225E-04 3.637E-03 9.872E-01 0.000E+00 0.000E+00 ETOT 4 -25.498198227805 -6.808E-05 2.141E-03 1.273E-01 0.000E+00 0.000E+00 ETOT 5 -25.498210511897 -1.228E-05 6.803E-04 6.920E-03 0.000E+00 0.000E+00 ETOT 6 -25.498211958774 -1.447E-06 2.800E-04 1.956E-04 0.000E+00 0.000E+00 ETOT 7 -25.498212241550 -2.828E-07 2.084E-04 1.341E-04 0.000E+00 0.000E+00 ETOT 8 -25.498212330427 -8.888E-08 1.179E-04 9.013E-06 0.000E+00 0.000E+00 At SCF step 8, etot is converged : for the second time, diff in etot= 8.888E-08 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.32512195E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -7.32512195E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -7.32512195E-06 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 2.0497E-06; max= 1.1791E-04 0.0625 0.0625 0.0625 1 4.17741E-06 kpt; spin; max resid(k); each band: 1.11E-10 2.09E-11 7.78E-12 1.11E-11 1.15E-10 4.18E-06 0.1875 0.0625 0.0625 1 2.92218E-06 kpt; spin; max resid(k); each band: 9.67E-11 4.87E-11 1.48E-11 5.86E-12 1.32E-10 2.92E-06 0.3125 0.0625 0.0625 1 6.57905E-06 kpt; spin; max resid(k); each band: 7.11E-11 2.83E-11 3.06E-11 3.99E-11 2.76E-10 6.58E-06 0.4375 0.0625 0.0625 1 1.33453E-08 kpt; spin; max resid(k); each band: 5.56E-11 3.87E-11 1.50E-11 4.19E-11 1.15E-10 1.33E-08 -0.0625 0.0625 0.0625 1 1.80083E-05 kpt; spin; max resid(k); each band: 1.15E-10 4.07E-11 8.56E-12 1.03E-11 1.29E-10 1.80E-05 0.1875 0.1875 0.0625 1 2.46269E-05 kpt; spin; max resid(k); each band: 7.83E-11 5.07E-11 3.67E-11 5.15E-12 5.02E-10 2.46E-05 0.3125 0.1875 0.0625 1 1.28960E-05 kpt; spin; max resid(k); each band: 5.23E-11 2.41E-11 4.09E-11 2.21E-11 9.52E-10 1.29E-05 -0.1875 0.1875 0.0625 1 9.28605E-08 kpt; spin; max resid(k); each band: 1.05E-10 4.10E-11 5.86E-12 1.78E-11 1.22E-10 9.29E-08 0.3125 0.3125 0.0625 1 1.59077E-06 kpt; spin; max resid(k); each band: 3.96E-11 1.92E-11 7.53E-11 1.49E-11 1.59E-06 1.95E-10 -0.3125 0.3125 0.0625 1 5.74974E-05 kpt; spin; max resid(k); each band: 8.61E-11 7.58E-11 4.42E-11 1.40E-11 2.10E-10 5.75E-05 -0.1875 0.3125 0.0625 1 5.87778E-06 kpt; spin; max resid(k); each band: 8.97E-11 4.34E-11 2.56E-11 1.53E-11 2.04E-10 5.88E-06 -0.4375 0.4375 0.0625 1 1.01640E-05 kpt; spin; max resid(k); each band: 5.99E-11 1.65E-11 8.91E-12 1.49E-11 1.90E-10 1.02E-05 -0.3125 0.4375 0.0625 1 1.29914E-05 kpt; spin; max resid(k); each band: 6.59E-11 5.65E-11 5.49E-11 1.65E-11 1.16E-09 1.30E-05 -0.4375 -0.4375 0.0625 1 3.64534E-06 kpt; spin; max resid(k); each band: 4.98E-11 1.69E-11 3.78E-11 1.66E-11 3.50E-10 3.65E-06 -0.3125 -0.4375 0.0625 1 3.59412E-05 kpt; spin; max resid(k); each band: 4.61E-11 3.18E-11 4.95E-11 2.89E-11 1.68E-07 3.59E-05 0.1875 0.1875 0.1875 1 1.52819E-06 kpt; spin; max resid(k); each band: 5.63E-11 7.30E-11 3.79E-11 1.55E-11 1.53E-06 2.12E-10 0.3125 0.1875 0.1875 1 2.00639E-06 kpt; spin; max resid(k); each band: 3.27E-11 1.02E-11 5.77E-11 5.21E-11 2.01E-06 8.12E-07 -0.1875 0.1875 0.1875 1 1.17915E-04 kpt; spin; max resid(k); each band: 9.31E-11 4.97E-11 3.98E-11 2.95E-11 1.33E-10 1.18E-04 -0.3125 0.3125 0.1875 1 1.28654E-07 kpt; spin; max resid(k); each band: 6.95E-11 6.07E-11 6.47E-12 5.70E-11 2.07E-10 1.29E-07 -0.4375 0.4375 0.1875 1 8.25562E-08 kpt; spin; max resid(k); each band: 4.34E-11 1.00E-10 6.78E-12 4.55E-11 1.10E-09 8.26E-08 -0.3125 0.4375 0.1875 1 4.71081E-09 kpt; spin; max resid(k); each band: 4.13E-11 4.89E-11 4.61E-11 2.52E-11 1.53E-09 4.71E-09 -0.4375 -0.4375 0.1875 1 6.18606E-08 kpt; spin; max resid(k); each band: 2.13E-11 5.75E-11 2.84E-11 3.85E-11 8.55E-09 6.19E-08 -0.3125 0.3125 0.3125 1 1.06525E-10 kpt; spin; max resid(k); each band: 3.90E-11 6.69E-11 1.01E-11 1.01E-11 1.07E-10 2.53E-11 -0.4375 0.4375 0.3125 1 8.85905E-11 kpt; spin; max resid(k); each band: 1.66E-11 4.64E-11 7.98E-12 4.46E-11 8.86E-11 8.43E-11 -0.4375 -0.4375 0.3125 1 3.60664E-11 kpt; spin; max resid(k); each band: 1.05E-11 2.17E-11 2.17E-11 3.61E-11 1.78E-11 2.47E-11 -0.4375 0.4375 0.4375 1 1.74950E-11 kpt; spin; max resid(k); each band: 9.98E-12 1.61E-11 8.42E-12 1.14E-11 2.75E-12 1.75E-11 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 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 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 9.422741377056 9.422741377056 9.422741377056 bohr = 4.986300000000 4.986300000000 4.986300000000 angstroms Fermi (or HOMO) energy (hartree) = 0.02366 Average Vxc (hartree)= -0.27216 Eigenvalues (hartree) for nkpt= 26 k points: kpt# 1, nband= 6, wtk= 0.01563, kpt= 0.0625 0.0625 0.0625 (reduced coord) -1.03328 -0.48862 -0.48484 -0.48484 -0.06060 0.07930 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 kpt# 2, nband= 6, wtk= 0.04688, kpt= 0.1875 0.0625 0.0625 (reduced coord) -1.03271 -0.49429 -0.48699 -0.48496 -0.03424 0.06207 occupation numbers for kpt# 2 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 kpt# 3, nband= 6, wtk= 0.04688, kpt= 0.3125 0.0625 0.0625 (reduced coord) -1.03214 -0.49937 -0.48946 -0.48508 -0.00911 0.05116 occupation numbers for kpt# 3 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 kpt# 4, nband= 6, wtk= 0.02344, kpt= 0.4375 0.0625 0.0625 (reduced coord) -1.03190 -0.50137 -0.49050 -0.48514 -0.00312 0.04702 occupation numbers for kpt# 4 2.00000 2.00000 2.00000 2.00000 2.00000 0.00001 kpt# 5, nband= 6, wtk= 0.01172, kpt= -0.0625 0.0625 0.0625 (reduced coord) -1.03352 -0.48534 -0.48479 -0.48479 -0.07085 0.08997 occupation numbers for kpt# 5 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 kpt# 6, nband= 6, wtk= 0.04688, kpt= 0.1875 0.1875 0.0625 (reduced coord) -1.03222 -0.49785 -0.48895 -0.48622 -0.00595 0.04717 occupation numbers for kpt# 6 2.00000 2.00000 2.00000 2.00000 2.00000 0.00001 kpt# 7, nband= 6, wtk= 0.09375, kpt= 0.3125 0.1875 0.0625 (reduced coord) -1.03188 -0.49921 -0.49188 -0.48669 0.01286 0.04392 occupation numbers for kpt# 7 2.00000 2.00000 2.00000 2.00000 1.99440 0.00003 kpt# 8, nband= 6, wtk= 0.04688, kpt= -0.1875 0.1875 0.0625 (reduced coord) -1.03306 -0.49012 -0.48636 -0.48495 -0.05101 0.07729 occupation numbers for kpt# 8 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 kpt# 9, nband= 6, wtk= 0.01563, kpt= 0.3125 0.3125 0.0625 (reduced coord) -1.03177 -0.49605 -0.49605 -0.48733 0.02788 0.04548 occupation numbers for kpt# 9 2.00000 2.00000 2.00000 2.00000 0.18300 0.00001 kpt# 10, nband= 6, wtk= 0.04688, kpt= -0.3125 0.3125 0.0625 (reduced coord) -1.03240 -0.49675 -0.48855 -0.48496 -0.02241 0.05950 occupation numbers for kpt# 10 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 kpt# 11, nband= 6, wtk= 0.04688, kpt= -0.1875 0.3125 0.0625 (reduced coord) -1.03251 -0.49455 -0.48829 -0.48597 -0.02621 0.05925 occupation numbers for kpt# 11 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 kpt# 12, nband= 6, wtk= 0.04688, kpt= -0.4375 0.4375 0.0625 (reduced coord) -1.03194 -0.50122 -0.49006 -0.48496 -0.00751 0.05291 occupation numbers for kpt# 12 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 kpt# 13, nband= 6, wtk= 0.09375, kpt= -0.3125 0.4375 0.0625 (reduced coord) -1.03196 -0.49889 -0.49086 -0.48620 -0.00092 0.04666 occupation numbers for kpt# 13 2.00000 2.00000 2.00000 2.00000 2.00000 0.00001 kpt# 14, nband= 6, wtk= 0.04688, kpt= -0.4375 -0.4375 0.0625 (reduced coord) -1.03173 -0.50062 -0.49199 -0.48622 0.00580 0.05373 occupation numbers for kpt# 14 2.00000 2.00000 2.00000 2.00000 1.99988 0.00000 kpt# 15, nband= 6, wtk= 0.04688, kpt= -0.3125 -0.4375 0.0625 (reduced coord) -1.03165 -0.49860 -0.49468 -0.48670 0.02291 0.03750 occupation numbers for kpt# 15 2.00000 2.00000 2.00000 2.00000 1.20202 0.00107 kpt# 16, nband= 6, wtk= 0.01563, kpt= 0.1875 0.1875 0.1875 (reduced coord) -1.03194 -0.49819 -0.48961 -0.48961 0.02378 0.04224 occupation numbers for kpt# 16 2.00000 2.00000 2.00000 2.00000 0.96842 0.00008 kpt# 17, nband= 6, wtk= 0.02344, kpt= 0.3125 0.1875 0.1875 (reduced coord) -1.03182 -0.49662 -0.49278 -0.48988 0.03274 0.04127 occupation numbers for kpt# 17 2.00000 2.00000 2.00000 2.00000 0.01417 0.00014 kpt# 18, nband= 6, wtk= 0.01172, kpt= -0.1875 0.1875 0.1875 (reduced coord) -1.03263 -0.49110 -0.48801 -0.48801 -0.03288 0.07656 occupation numbers for kpt# 18 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 kpt# 19, nband= 6, wtk= 0.04688, kpt= -0.3125 0.3125 0.1875 (reduced coord) -1.03202 -0.49599 -0.49030 -0.48857 -0.00648 0.04859 occupation numbers for kpt# 19 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 kpt# 20, nband= 6, wtk= 0.04688, kpt= -0.4375 0.4375 0.1875 (reduced coord) -1.03159 -0.49986 -0.49188 -0.48840 0.00851 0.04171 occupation numbers for kpt# 20 2.00000 2.00000 2.00000 2.00000 1.99947 0.00011 kpt# 21, nband= 6, wtk= 0.04688, kpt= -0.3125 0.4375 0.1875 (reduced coord) -1.03153 -0.49802 -0.49329 -0.48942 0.01440 0.03183 occupation numbers for kpt# 21 2.00000 2.00000 2.00000 2.00000 1.98710 0.02317 kpt# 22, nband= 6, wtk= 0.04688, kpt= -0.4375 -0.4375 0.1875 (reduced coord) -1.03132 -0.49878 -0.49495 -0.48938 0.02060 0.03112 occupation numbers for kpt# 22 2.00000 2.00000 2.00000 2.00000 1.68243 0.03399 kpt# 23, nband= 6, wtk= 0.01172, kpt= -0.3125 0.3125 0.3125 (reduced coord) -1.03148 -0.49569 -0.49271 -0.49271 0.01025 0.03018 occupation numbers for kpt# 23 2.00000 2.00000 2.00000 2.00000 1.99865 0.05592 kpt# 24, nband= 6, wtk= 0.04688, kpt= -0.4375 0.4375 0.3125 (reduced coord) -1.03109 -0.49789 -0.49438 -0.49307 0.01475 0.01887 occupation numbers for kpt# 24 2.00000 2.00000 2.00000 2.00000 1.98444 1.86284 kpt# 25, nband= 6, wtk= 0.01563, kpt= -0.4375 -0.4375 0.3125 (reduced coord) -1.03091 -0.49690 -0.49690 -0.49340 0.01264 0.01264 occupation numbers for kpt# 25 2.00000 2.00000 2.00000 2.00000 1.99504 1.99504 kpt# 26, nband= 6, wtk= 0.01172, kpt= -0.4375 0.4375 0.4375 (reduced coord) -1.03074 -0.49662 -0.49612 -0.49612 0.00586 0.00638 occupation numbers for kpt# 26 2.00000 2.00000 2.00000 2.00000 1.99988 1.99983 ,Min el dens= 9.1433E-05 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next min= 1.0212E-03 el/bohr^3 at reduced coord. 0.0250 0.0000 0.0000 ,Max el dens= 2.2125E-01 el/bohr^3 at reduced coord. 0.8500 0.8500 0.9750 , next max= 2.2125E-01 el/bohr^3 at reduced coord. 0.1250 0.1250 0.9750 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 6.54361483312606E+00 Hartree energy = 4.22755990222990E+00 XC energy =-3.68528185254464E+00 Ewald energy =-1.93109059448994E+01 PspCore energy = 1.97183225714503E+00 Loc. psp. energy=-1.21224044322625E+01 NL psp energy=-3.12227548742245E+00 >>>>> Internal E=-2.54978607246280E+01 -kT*entropy =-3.51605799039589E-04 >>>>>>>>> Etotal=-2.54982123304271E+01 Other information on the energy : Total energy(eV)=-6.93841659785893E+02 ; Band energy (Ha)= -5.0221284603E+00 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.32512195E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -7.32512195E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -7.32512195E-06 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 2.1551E-01 GPa] - sigma(1 1)= -2.15512500E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -2.15512500E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -2.15512500E-01 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 9.4227413771E+00 9.4227413771E+00 9.4227413771E+00 Bohr amu 1.37327000E+02 ecut 2.50000000E+01 Hartree etotal -2.5498212330E+01 fcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 ixc 11 kpt 6.25000000E-02 6.25000000E-02 6.25000000E-02 1.87500000E-01 6.25000000E-02 6.25000000E-02 3.12500000E-01 6.25000000E-02 6.25000000E-02 4.37500000E-01 6.25000000E-02 6.25000000E-02 -6.25000000E-02 6.25000000E-02 6.25000000E-02 1.87500000E-01 1.87500000E-01 6.25000000E-02 3.12500000E-01 1.87500000E-01 6.25000000E-02 -1.87500000E-01 1.87500000E-01 6.25000000E-02 3.12500000E-01 3.12500000E-01 6.25000000E-02 -3.12500000E-01 3.12500000E-01 6.25000000E-02 -1.87500000E-01 3.12500000E-01 6.25000000E-02 -4.37500000E-01 4.37500000E-01 6.25000000E-02 -3.12500000E-01 4.37500000E-01 6.25000000E-02 -4.37500000E-01 -4.37500000E-01 6.25000000E-02 -3.12500000E-01 -4.37500000E-01 6.25000000E-02 1.87500000E-01 1.87500000E-01 1.87500000E-01 3.12500000E-01 1.87500000E-01 1.87500000E-01 -1.87500000E-01 1.87500000E-01 1.87500000E-01 -3.12500000E-01 3.12500000E-01 1.87500000E-01 -4.37500000E-01 4.37500000E-01 1.87500000E-01 -3.12500000E-01 4.37500000E-01 1.87500000E-01 -4.37500000E-01 -4.37500000E-01 1.87500000E-01 -3.12500000E-01 3.12500000E-01 3.12500000E-01 -4.37500000E-01 4.37500000E-01 3.12500000E-01 -4.37500000E-01 -4.37500000E-01 3.12500000E-01 -4.37500000E-01 4.37500000E-01 4.37500000E-01 kptrlen 6.52826672E+01 kptopt 1 kptrlatt 8 0 0 0 8 0 0 0 8 P mkmem 26 natom 1 nband 6 ngfft 40 40 40 nkpt 26 nstep 35 nsym 48 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000001 2.000000 2.000000 2.000000 2.000000 1.999999 0.000006 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000006 2.000000 2.000000 2.000000 2.000000 1.994398 0.000033 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.183003 0.000014 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 1.999997 0.000007 2.000000 2.000000 2.000000 2.000000 1.999880 0.000000 2.000000 2.000000 2.000000 2.000000 1.202020 0.001071 2.000000 2.000000 2.000000 2.000000 0.968425 0.000081 2.000000 2.000000 2.000000 2.000000 0.014174 0.000137 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000003 2.000000 2.000000 2.000000 2.000000 1.999474 0.000108 2.000000 2.000000 2.000000 2.000000 1.987105 0.023173 2.000000 2.000000 2.000000 2.000000 1.682425 0.033994 2.000000 2.000000 2.000000 2.000000 1.998647 0.055921 2.000000 2.000000 2.000000 2.000000 1.984438 1.862841 2.000000 2.000000 2.000000 2.000000 1.995036 1.995036 2.000000 2.000000 2.000000 2.000000 1.999876 1.999835 occopt 3 rprim -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 229 strten -7.3251219517E-06 -7.3251219517E-06 -7.3251219517E-06 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 -1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0 0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1 0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 1 1 0 0 1 1 1 0 0 -1 -1 0 0 1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1 0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0 -1 -1 -1 1 0 0 0 0 1 1 1 1 -1 0 0 0 0 -1 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 1 0 0 -1 -1 -1 0 1 0 -1 0 0 1 1 1 0 -1 0 0 0 1 0 1 0 -1 -1 -1 0 0 -1 0 -1 0 1 1 1 1 0 0 -1 -1 -1 0 0 1 -1 0 0 1 1 1 0 0 -1 0 1 0 0 0 1 -1 -1 -1 0 -1 0 0 0 -1 1 1 1 -1 -1 -1 1 0 0 0 1 0 1 1 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 1 0 -1 -1 -1 0 0 1 0 -1 0 1 1 1 0 0 -1 1 0 0 0 0 1 -1 -1 -1 -1 0 0 0 0 -1 1 1 1 -1 -1 -1 0 1 0 1 0 0 1 1 1 0 -1 0 -1 0 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 1 0 0 0 1 1 1 1 0 -1 0 0 0 -1 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 0 1 0 -1 -1 -1 1 0 0 0 -1 0 1 1 1 -1 0 0 0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1 toldfe 1.00000000E-06 Hartree tsmear 1.83746623E-03 Hartree typat 1 wtk 0.01563 0.04688 0.04688 0.02344 0.01172 0.04688 0.09375 0.04688 0.01563 0.04688 0.04688 0.04688 0.09375 0.04688 0.04688 0.01563 0.02344 0.01172 0.04688 0.04688 0.04688 0.04688 0.01172 0.04688 0.01563 0.01172 znucl 56.00000 ================================================================================ - Total cpu time (s,m,h): 119.4 1.99 0.033 - Total wall clock time (s,m,h): 119.6 1.99 0.033 - 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) 83.006 69.5 83.168 69.6 7559 - nonlop(apply) 11.953 10.0 12.048 10.1 7559 - fourwf(den) 7.957 6.7 7.956 6.7 1231 - cgwf-O(npw) 3.408 2.9 3.284 2.7 -1 - projbd 3.262 2.7 3.260 2.7 11998 - nonlop(forces) 1.803 1.5 1.788 1.5 1248 - getghc-other 1.186 1.0 1.181 1.0 -1 - fourdp 1.035 0.9 1.052 0.9 113 - vtowfk(ssdiag) 0.887 0.7 0.917 0.8 -1 - xc:pot/=fourdp 0.830 0.7 0.816 0.7 9 - vtorho-kpt loop 0.658 0.6 0.651 0.5 8 - 46 others 3.041 2.5 3.076 2.6 - subtotal 119.025 99.7 119.197 99.7 ================================================================================ Calculation completed. Delivered 5 WARNINGs and 0 COMMENTs to log file. +Overall time at end (sec) : cpu= 119.4 wall= 119.6