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 : Thu 19 May 2005. - input file -> gs.086c - output file -> gs_086c.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 = 2 lmnmax = 4 lnmax = 4 mband = 7 mffmem = 1 P mgfft = 36 mkmem = 26 mpssoang= 4 mpw = 2218 mqgrid = 1201 natom = 1 nfft = 46656 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 18.007 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 6.162 Mbytes ; DEN or POT disk file : 0.358 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 9.0212879591E+00 9.0212879591E+00 9.0212879591E+00 Bohr amu 1.37327000E+02 ecut 2.50000000E+01 Hartree ixc 2 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 6.25013164E+01 kptopt 1 kptrlatt 8 0 0 0 8 0 0 0 8 P mkmem 26 natom 1 nband 7 ngfft 36 36 36 nkpt 26 nstep 25 nsym 48 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 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)= -4.5106440 4.5106440 4.5106440 G(1)= 0.0000000 0.1108489 0.1108489 R(2)= 4.5106440 -4.5106440 4.5106440 G(2)= 0.1108489 0.0000000 0.1108489 R(3)= 4.5106440 4.5106440 -4.5106440 G(3)= 0.1108489 0.1108489 0.0000000 Unit cell volume ucvol= 3.6709261E+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= 36 36 36 ecut(hartree)= 25.000 => boxcut(ratio)= 2.04724 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is ba_srl_lda.fhi - pspatm: opening atomic psp file ba_srl_lda.fhi OPIUM generated Ba potential 56.00000 10.00000 50518 znucl, zion, pspdat 6 2 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= 80.96262433 --- l ekb(1:nproj) --> 0 -0.975000 1 -0.765269 2 -6.093818 pspatm: atomic psp has been read and splines computed 8.09626243E+02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 7 bands with npw= 2189 for ikpt= 1 P newkpt: treating 7 bands with npw= 2189 for ikpt= 2 P newkpt: treating 7 bands with npw= 2191 for ikpt= 3 P newkpt: treating 7 bands with npw= 2202 for ikpt= 4 P newkpt: treating 7 bands with npw= 2179 for ikpt= 5 P newkpt: treating 7 bands with npw= 2191 for ikpt= 6 P newkpt: treating 7 bands with npw= 2195 for ikpt= 7 P newkpt: treating 7 bands with npw= 2186 for ikpt= 8 P newkpt: treating 7 bands with npw= 2196 for ikpt= 9 P newkpt: treating 7 bands with npw= 2194 for ikpt= 10 P newkpt: treating 7 bands with npw= 2184 for ikpt= 11 P newkpt: treating 7 bands with npw= 2196 for ikpt= 12 P newkpt: treating 7 bands with npw= 2183 for ikpt= 13 P newkpt: treating 7 bands with npw= 2199 for ikpt= 14 P newkpt: treating 7 bands with npw= 2196 for ikpt= 15 P newkpt: treating 7 bands with npw= 2208 for ikpt= 16 P newkpt: treating 7 bands with npw= 2196 for ikpt= 17 P newkpt: treating 7 bands with npw= 2186 for ikpt= 18 P newkpt: treating 7 bands with npw= 2192 for ikpt= 19 P newkpt: treating 7 bands with npw= 2180 for ikpt= 20 P newkpt: treating 7 bands with npw= 2194 for ikpt= 21 P newkpt: treating 7 bands with npw= 2193 for ikpt= 22 P newkpt: treating 7 bands with npw= 2186 for ikpt= 23 P newkpt: treating 7 bands with npw= 2186 for ikpt= 24 P newkpt: treating 7 bands with npw= 2196 for ikpt= 25 P newkpt: treating 7 bands with npw= 2218 for ikpt= 26 setup2: Arith. and geom. avg. npw (full set) are 2191.309 2191.299 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -25.507263063566 -2.551E+01 4.560E-01 2.363E+02 0.000E+00 0.000E+00 ETOT 2 -25.573484206404 -6.622E-02 9.154E-03 5.246E-01 0.000E+00 0.000E+00 ETOT 3 -25.573542982433 -5.878E-05 1.083E-03 2.864E-02 0.000E+00 0.000E+00 ETOT 4 -25.573544547872 -1.565E-06 4.991E-04 6.367E-03 0.000E+00 0.000E+00 ETOT 5 -25.573545198957 -6.511E-07 1.314E-04 6.154E-04 0.000E+00 0.000E+00 ETOT 6 -25.573545276374 -7.742E-08 1.529E-04 2.530E-05 0.000E+00 0.000E+00 At SCF step 6, etot is converged : for the second time, diff in etot= 7.742E-08 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.70091536E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.70091536E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.70091536E-06 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 1.4411E-06; max= 1.5294E-04 0.0625 0.0625 0.0625 1 1.47944E-05 kpt; spin; max resid(k); each band: 1.67E-09 4.96E-10 1.41E-10 1.41E-10 2.22E-09 5.27E-08 1.48E-05 0.1875 0.0625 0.0625 1 3.08089E-08 kpt; spin; max resid(k); each band: 1.41E-09 1.10E-09 2.67E-10 3.50E-10 2.84E-09 3.08E-08 3.45E-09 0.3125 0.0625 0.0625 1 6.65516E-09 kpt; spin; max resid(k); each band: 1.00E-09 2.05E-09 2.68E-10 2.75E-10 3.43E-09 2.56E-09 6.66E-09 0.4375 0.0625 0.0625 1 3.15375E-08 kpt; spin; max resid(k); each band: 6.61E-10 2.85E-09 2.46E-10 2.19E-10 2.65E-09 1.67E-09 3.15E-08 -0.0625 0.0625 0.0625 1 1.86626E-05 kpt; spin; max resid(k); each band: 1.75E-09 2.55E-10 2.15E-10 1.28E-10 1.92E-09 7.10E-07 1.87E-05 0.1875 0.1875 0.0625 1 6.99948E-09 kpt; spin; max resid(k); each band: 1.08E-09 1.38E-09 6.05E-10 3.00E-10 3.73E-09 6.88E-09 7.00E-09 0.3125 0.1875 0.0625 1 1.66949E-08 kpt; spin; max resid(k); each band: 6.37E-10 2.02E-09 7.95E-10 3.47E-10 3.56E-09 3.29E-09 1.67E-08 -0.1875 0.1875 0.0625 1 7.32600E-07 kpt; spin; max resid(k); each band: 1.58E-09 8.32E-10 1.31E-10 1.34E-10 2.23E-09 7.33E-07 1.41E-07 0.3125 0.3125 0.0625 1 9.38716E-09 kpt; spin; max resid(k); each band: 4.01E-10 1.59E-09 1.59E-09 3.31E-10 2.80E-09 5.95E-09 9.39E-09 -0.3125 0.3125 0.0625 1 5.66086E-08 kpt; spin; max resid(k); each band: 1.23E-09 1.66E-09 2.45E-10 1.45E-10 3.06E-09 5.66E-08 7.27E-09 -0.1875 0.3125 0.0625 1 1.75760E-06 kpt; spin; max resid(k); each band: 1.30E-09 1.21E-09 3.64E-10 1.66E-10 2.82E-09 7.27E-08 1.76E-06 -0.4375 0.4375 0.0625 1 1.81978E-08 kpt; spin; max resid(k); each band: 7.86E-10 2.52E-09 3.03E-10 1.52E-10 3.31E-09 1.74E-09 1.82E-08 -0.3125 0.4375 0.0625 1 4.89401E-08 kpt; spin; max resid(k); each band: 8.75E-10 1.72E-09 4.55E-10 1.84E-10 4.61E-09 1.42E-08 4.89E-08 -0.4375 -0.4375 0.0625 1 1.76725E-08 kpt; spin; max resid(k); each band: 5.81E-10 2.02E-09 4.85E-10 1.86E-10 2.93E-09 5.03E-09 1.77E-08 -0.3125 -0.4375 0.0625 1 1.55586E-08 kpt; spin; max resid(k); each band: 5.50E-10 1.57E-09 1.00E-09 1.11E-10 3.28E-09 1.56E-08 1.22E-08 0.1875 0.1875 0.1875 1 6.49850E-09 kpt; spin; max resid(k); each band: 6.89E-10 1.53E-09 8.09E-10 8.10E-10 5.44E-09 3.33E-09 6.50E-09 0.3125 0.1875 0.1875 1 6.46368E-09 kpt; spin; max resid(k); each band: 3.15E-10 1.99E-09 1.05E-09 1.13E-09 3.68E-09 3.04E-09 6.46E-09 -0.1875 0.1875 0.1875 1 1.52939E-04 kpt; spin; max resid(k); each band: 1.38E-09 1.05E-09 3.13E-10 1.03E-10 2.71E-09 1.53E-04 2.21E-06 -0.3125 0.3125 0.1875 1 1.15065E-05 kpt; spin; max resid(k); each band: 9.80E-10 1.23E-09 3.25E-10 3.47E-10 2.85E-09 1.31E-07 1.15E-05 -0.4375 0.4375 0.1875 1 2.98279E-05 kpt; spin; max resid(k); each band: 5.35E-10 1.44E-09 2.98E-10 4.13E-10 4.73E-09 9.11E-08 2.98E-05 -0.3125 0.4375 0.1875 1 3.16530E-07 kpt; spin; max resid(k); each band: 5.98E-10 1.33E-09 6.80E-10 3.32E-10 3.66E-09 4.00E-09 3.17E-07 -0.4375 -0.4375 0.1875 1 6.95736E-08 kpt; spin; max resid(k); each band: 4.89E-10 1.07E-09 5.62E-10 2.99E-10 1.36E-09 3.87E-09 6.96E-08 -0.3125 0.3125 0.3125 1 1.29684E-06 kpt; spin; max resid(k); each band: 5.03E-10 1.31E-09 2.94E-10 6.40E-10 3.23E-09 2.50E-09 1.30E-06 -0.4375 0.4375 0.3125 1 1.00160E-05 kpt; spin; max resid(k); each band: 2.15E-10 7.35E-10 6.01E-10 3.27E-10 1.50E-09 2.44E-09 1.00E-05 -0.4375 -0.4375 0.3125 1 1.16542E-07 kpt; spin; max resid(k); each band: 3.84E-10 3.73E-10 3.76E-10 6.37E-10 1.12E-09 6.91E-10 1.17E-07 -0.4375 0.4375 0.4375 1 1.63153E-05 kpt; spin; max resid(k); each band: 1.45E-10 2.74E-10 3.51E-10 1.06E-09 1.87E-10 6.84E-10 1.63E-05 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= 9.021287959062 9.021287959062 9.021287959062 bohr = 4.773860000000 4.773860000000 4.773860000000 angstroms Fermi (or HOMO) energy (hartree) = 0.03034 Average Vxc (hartree)= -0.29598 Eigenvalues (hartree) for nkpt= 26 k points: kpt# 1, nband= 7, wtk= 0.01563, kpt= 0.0625 0.0625 0.0625 (reduced coord) -1.01888 -0.47254 -0.46667 -0.46667 -0.05347 0.08697 0.08698 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 kpt# 2, nband= 7, wtk= 0.04688, kpt= 0.1875 0.0625 0.0625 (reduced coord) -1.01787 -0.48121 -0.46995 -0.46689 -0.02423 0.06853 0.06979 occupation numbers for kpt# 2 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 kpt# 3, nband= 7, wtk= 0.04688, kpt= 0.3125 0.0625 0.0625 (reduced coord) -1.01686 -0.48888 -0.47364 -0.46712 -0.00224 0.05556 0.07338 occupation numbers for kpt# 3 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 kpt# 4, nband= 7, wtk= 0.02344, kpt= 0.4375 0.0625 0.0625 (reduced coord) -1.01643 -0.49189 -0.47519 -0.46722 0.00014 0.05102 0.09143 occupation numbers for kpt# 4 2.00000 2.00000 2.00000 2.00000 2.00000 0.00003 0.00000 kpt# 5, nband= 7, wtk= 0.01172, kpt= -0.0625 0.0625 0.0625 (reduced coord) -1.01930 -0.46749 -0.46657 -0.46657 -0.06539 0.09887 0.10368 occupation numbers for kpt# 5 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 kpt# 6, nband= 7, wtk= 0.04688, kpt= 0.1875 0.1875 0.0625 (reduced coord) -1.01701 -0.48656 -0.47301 -0.46884 0.00566 0.05403 0.06020 occupation numbers for kpt# 6 2.00000 2.00000 2.00000 2.00000 2.00000 0.00001 0.00000 kpt# 7, nband= 7, wtk= 0.09375, kpt= 0.3125 0.1875 0.0625 (reduced coord) -1.01639 -0.48864 -0.47748 -0.46958 0.01970 0.05063 0.07046 occupation numbers for kpt# 7 2.00000 2.00000 2.00000 2.00000 1.99391 0.00003 0.00000 kpt# 8, nband= 7, wtk= 0.04688, kpt= -0.1875 0.1875 0.0625 (reduced coord) -1.01849 -0.47488 -0.46896 -0.46685 -0.04252 0.08444 0.08594 occupation numbers for kpt# 8 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 kpt# 9, nband= 7, wtk= 0.01563, kpt= 0.3125 0.3125 0.0625 (reduced coord) -1.01619 -0.48389 -0.48389 -0.47055 0.03264 0.05885 0.05885 occupation numbers for kpt# 9 2.00000 2.00000 2.00000 2.00000 0.44462 0.00000 0.00000 kpt# 10, nband= 7, wtk= 0.04688, kpt= -0.3125 0.3125 0.0625 (reduced coord) -1.01733 -0.48495 -0.47223 -0.46690 -0.01346 0.06717 0.07063 occupation numbers for kpt# 10 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 kpt# 11, nband= 7, wtk= 0.04688, kpt= -0.1875 0.3125 0.0625 (reduced coord) -1.01752 -0.48162 -0.47191 -0.46840 -0.01534 0.06627 0.07868 occupation numbers for kpt# 11 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 kpt# 12, nband= 7, wtk= 0.04688, kpt= -0.4375 0.4375 0.0625 (reduced coord) -1.01650 -0.49165 -0.47448 -0.46693 -0.00402 0.05705 0.08478 occupation numbers for kpt# 12 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 kpt# 13, nband= 7, wtk= 0.09375, kpt= -0.3125 0.4375 0.0625 (reduced coord) -1.01655 -0.48813 -0.47581 -0.46876 0.00738 0.05542 0.07213 occupation numbers for kpt# 13 2.00000 2.00000 2.00000 2.00000 1.99999 0.00000 0.00000 kpt# 14, nband= 7, wtk= 0.04688, kpt= -0.4375 -0.4375 0.0625 (reduced coord) -1.01614 -0.49072 -0.47750 -0.46881 0.01013 0.05948 0.07237 occupation numbers for kpt# 14 2.00000 2.00000 2.00000 2.00000 1.99997 0.00000 0.00000 kpt# 15, nband= 7, wtk= 0.04688, kpt= -0.3125 -0.4375 0.0625 (reduced coord) -1.01600 -0.48765 -0.48170 -0.46947 0.02992 0.04619 0.06315 occupation numbers for kpt# 15 2.00000 2.00000 2.00000 2.00000 1.11387 0.00036 0.00000 kpt# 16, nband= 7, wtk= 0.01563, kpt= 0.1875 0.1875 0.1875 (reduced coord) -1.01649 -0.48710 -0.47410 -0.47410 0.03837 0.04986 0.04986 occupation numbers for kpt# 16 2.00000 2.00000 2.00000 2.00000 0.02504 0.00005 0.00005 kpt# 17, nband= 7, wtk= 0.02344, kpt= 0.3125 0.1875 0.1875 (reduced coord) -1.01628 -0.48478 -0.47893 -0.47455 0.04239 0.04929 0.06521 occupation numbers for kpt# 17 2.00000 2.00000 2.00000 2.00000 0.00285 0.00007 0.00000 kpt# 18, nband= 7, wtk= 0.01172, kpt= -0.1875 0.1875 0.1875 (reduced coord) -1.01773 -0.47648 -0.47146 -0.47146 -0.02177 0.08425 0.09721 occupation numbers for kpt# 18 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 kpt# 19, nband= 7, wtk= 0.04688, kpt= -0.3125 0.3125 0.1875 (reduced coord) -1.01666 -0.48380 -0.47489 -0.47237 0.00539 0.05470 0.09032 occupation numbers for kpt# 19 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 kpt# 20, nband= 7, wtk= 0.04688, kpt= -0.4375 0.4375 0.1875 (reduced coord) -1.01590 -0.48952 -0.47724 -0.47214 0.01416 0.05334 0.08235 occupation numbers for kpt# 20 2.00000 2.00000 2.00000 2.00000 1.99970 0.00001 0.00000 kpt# 21, nband= 7, wtk= 0.04688, kpt= -0.3125 0.4375 0.1875 (reduced coord) -1.01580 -0.48675 -0.47946 -0.47360 0.02494 0.03617 0.08729 occupation numbers for kpt# 21 2.00000 2.00000 2.00000 2.00000 1.89983 0.08063 0.00000 kpt# 22, nband= 7, wtk= 0.04688, kpt= -0.4375 -0.4375 0.1875 (reduced coord) -1.01544 -0.48783 -0.48198 -0.47353 0.02567 0.03963 0.07387 occupation numbers for kpt# 22 2.00000 2.00000 2.00000 2.00000 1.85409 0.01266 0.00000 kpt# 23, nband= 7, wtk= 0.01172, kpt= -0.3125 0.3125 0.3125 (reduced coord) -1.01572 -0.48330 -0.47852 -0.47852 0.02117 0.03261 0.12177 occupation numbers for kpt# 23 2.00000 2.00000 2.00000 2.00000 1.98651 0.45207 0.00000 kpt# 24, nband= 7, wtk= 0.04688, kpt= -0.4375 0.4375 0.3125 (reduced coord) -1.01504 -0.48643 -0.48102 -0.47912 0.01778 0.02352 0.12850 occupation numbers for kpt# 24 2.00000 2.00000 2.00000 2.00000 1.99785 1.95241 0.00000 kpt# 25, nband= 7, wtk= 0.01563, kpt= -0.4375 -0.4375 0.3125 (reduced coord) -1.01473 -0.48486 -0.48486 -0.47955 0.01474 0.01474 0.12143 occupation numbers for kpt# 25 2.00000 2.00000 2.00000 2.00000 1.99959 1.99959 0.00000 kpt# 26, nband= 7, wtk= 0.01172, kpt= -0.4375 0.4375 0.4375 (reduced coord) -1.01444 -0.48441 -0.48360 -0.48360 0.00567 0.00733 0.18088 occupation numbers for kpt# 26 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 0.00000 ,Min el dens= 7.8785E-05 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next min= 1.2008E-03 el/bohr^3 at reduced coord. 0.0278 0.0000 0.0000 ,Max el dens= 2.2172E-01 el/bohr^3 at reduced coord. 0.8333 0.8333 0.9444 , next max= 2.2172E-01 el/bohr^3 at reduced coord. 0.1111 0.1111 0.9444 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 6.58155442150769E+00 Hartree energy = 3.83529562152713E+00 XC energy =-3.64823321780295E+00 Ewald energy =-2.01702543252350E+01 PspCore energy = 2.20550951406952E+00 Loc. psp. energy=-1.14242382603017E+01 NL psp energy=-2.95285686469430E+00 >>>>> Internal E=-2.55732231109296E+01 -kT*entropy =-3.22165444153200E-04 >>>>>>>>> Etotal=-2.55735452763737E+01 Other information on the energy : Total energy(eV)=-6.95891573543564E+02 ; Band energy (Ha)= -4.8901559957E+00 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.70091536E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.70091536E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.70091536E-06 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -5.0043E-02 GPa] - sigma(1 1)= 5.00426511E-02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 5.00426511E-02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 5.00426511E-02 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 9.0212879591E+00 9.0212879591E+00 9.0212879591E+00 Bohr amu 1.37327000E+02 ecut 2.50000000E+01 Hartree etotal -2.5573545276E+01 fcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 ixc 2 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 6.25013164E+01 kptopt 1 kptrlatt 8 0 0 0 8 0 0 0 8 P mkmem 26 natom 1 nband 7 ngfft 36 36 36 nkpt 26 nstep 25 nsym 48 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000002 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000026 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 1.999997 0.000005 0.000000 2.000000 2.000000 2.000000 2.000000 1.993907 0.000032 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.444622 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000001 0.000000 2.000000 2.000000 2.000000 2.000000 1.999993 0.000002 0.000000 2.000000 2.000000 2.000000 2.000000 1.999967 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 1.113869 0.000359 0.000000 2.000000 2.000000 2.000000 2.000000 0.025040 0.000049 0.000049 2.000000 2.000000 2.000000 2.000000 0.002847 0.000067 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 1.999997 0.000003 0.000000 2.000000 2.000000 2.000000 2.000000 1.999700 0.000007 0.000000 2.000000 2.000000 2.000000 2.000000 1.899827 0.080627 0.000000 2.000000 2.000000 2.000000 2.000000 1.854088 0.012661 0.000000 2.000000 2.000000 2.000000 2.000000 1.986506 0.452069 0.000000 2.000000 2.000000 2.000000 2.000000 1.997852 1.952411 0.000000 2.000000 2.000000 2.000000 2.000000 1.999590 1.999590 0.000000 2.000000 2.000000 2.000000 2.000000 1.999997 1.999993 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 strten 1.7009153606E-06 1.7009153606E-06 1.7009153606E-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): 105.4 1.76 0.029 - Total wall clock time (s,m,h): 105.5 1.76 0.029 - 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) 73.842 70.1 73.776 70.0 7148 - nonlop(apply) 10.531 10.0 10.739 10.2 7148 - fourwf(den) 5.818 5.5 5.795 5.5 998 - projbd 4.109 3.9 4.047 3.8 11384 - cgwf-O(npw) 3.426 3.3 3.489 3.3 -1 - nonlop(forces) 1.490 1.4 1.539 1.5 1092 - getghc-other 1.084 1.0 1.031 1.0 -1 - vtowfk(ssdiag) 0.982 0.9 0.947 0.9 -1 - pspini 0.537 0.5 0.537 0.5 1 - 48 others 3.318 3.1 3.293 3.1 - subtotal 105.139 99.8 105.193 99.7 ================================================================================ Calculation completed. Delivered 0 WARNINGs and 0 COMMENTs to log file. +Overall time at end (sec) : cpu= 105.4 wall= 105.5