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 28 Apr 2005. - input file -> gs.101gga - output file -> gs_101gga.out - root for input files -> nbi - root for output files -> nbo 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 = 10 mffmem = 1 P mgfft = 27 mkmem = 6 mpssoang= 4 mpw = 734 mqgrid = 1201 natom = 1 nfft = 19683 nkpt = 6 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 3 ================================================================================ P This job should need less than 6.902 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.674 Mbytes ; DEN or POT disk file : 0.152 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 6.2566942272E+00 6.2566942272E+00 6.2566942272E+00 Bohr amu 9.29063800E+01 ecut 2.50000000E+01 Hartree ixc 11 kpt 1.25000000E-01 1.25000000E-01 1.25000000E-01 3.75000000E-01 1.25000000E-01 1.25000000E-01 -1.25000000E-01 1.25000000E-01 1.25000000E-01 -3.75000000E-01 3.75000000E-01 1.25000000E-01 -3.75000000E-01 -3.75000000E-01 1.25000000E-01 -3.75000000E-01 3.75000000E-01 3.75000000E-01 kptrlen 2.16738246E+01 kptopt 1 kptrlatt 4 0 0 0 4 0 0 0 4 P mkmem 6 natom 1 nband 10 ngfft 27 27 27 nkpt 6 nstep 25 nsym 48 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 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 0.12500 0.18750 0.09375 0.37500 0.12500 0.09375 znucl 41.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= -3.1283471 3.1283471 3.1283471 G(1)= 0.0000000 0.1598288 0.1598288 R(2)= 3.1283471 -3.1283471 3.1283471 G(2)= 0.1598288 0.0000000 0.1598288 R(3)= 3.1283471 3.1283471 -3.1283471 G(3)= 0.1598288 0.1598288 0.0000000 Unit cell volume ucvol= 1.2246297E+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= 27 27 27 ecut(hartree)= 25.000 => boxcut(ratio)= 2.13503 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is nb.optgga1.fhi - pspatm: opening atomic psp file nb.optgga1.fhi OPIUM generated Nb potential 41.00000 13.00000 50427 znucl, zion, pspdat 6 11 3 3 1140 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg 1.013085 amesh (Hamman grid) pspatm: epsatm= 44.40414522 --- l ekb(1:nproj) --> 0 -0.685000 1 -2.828367 2 -2.536688 pspatm: atomic psp has been read and splines computed 5.77253888E+02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 10 bands with npw= 724 for ikpt= 1 P newkpt: treating 10 bands with npw= 730 for ikpt= 2 P newkpt: treating 10 bands with npw= 719 for ikpt= 3 P newkpt: treating 10 bands with npw= 734 for ikpt= 4 P newkpt: treating 10 bands with npw= 733 for ikpt= 5 P newkpt: treating 10 bands with npw= 727 for ikpt= 6 setup2: Arith. and geom. avg. npw (full set) are 729.813 729.796 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -55.671076876048 -5.567E+01 3.839E-01 3.025E+03 0.000E+00 0.000E+00 ETOT 2 -56.585948454578 -9.149E-01 6.786E-03 4.188E+02 0.000E+00 0.000E+00 ETOT 3 -56.715245289820 -1.293E-01 1.792E-02 1.780E+01 0.000E+00 0.000E+00 ETOT 4 -56.719983240811 -4.738E-03 2.649E-02 9.598E-01 0.000E+00 0.000E+00 ETOT 5 -56.720185369203 -2.021E-04 1.246E-03 1.069E-01 0.000E+00 0.000E+00 ETOT 6 -56.720197460854 -1.209E-05 3.188E-04 1.033E-03 0.000E+00 0.000E+00 ETOT 7 -56.720197723060 -2.622E-07 8.562E-06 8.380E-06 0.000E+00 0.000E+00 ETOT 8 -56.720197723957 -8.977E-10 3.490E-06 1.487E-05 0.000E+00 0.000E+00 At SCF step 8, etot is converged : for the second time, diff in etot= 8.977E-10 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.76564697E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.76564697E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -3.76564697E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 5.8769E-08; max= 3.4903E-06 0.1250 0.1250 0.1250 1 3.88401E-11 kpt; spin; max resid(k); each band: 9.52E-12 2.04E-11 3.21E-12 3.23E-12 3.88E-11 5.47E-12 3.14E-12 4.80E-12 5.29E-12 2.61E-11 0.3750 0.1250 0.1250 1 3.49033E-06 kpt; spin; max resid(k); each band: 2.57E-12 3.15E-11 7.40E-12 4.14E-12 1.59E-11 6.40E-12 8.66E-11 9.94E-12 7.52E-12 3.49E-06 -0.1250 0.1250 0.1250 1 2.64985E-11 kpt; spin; max resid(k); each band: 1.36E-11 8.73E-12 1.58E-12 1.59E-12 2.65E-11 3.00E-12 3.11E-12 2.97E-12 3.00E-12 3.67E-12 -0.3750 0.3750 0.1250 1 7.77918E-11 kpt; spin; max resid(k); each band: 6.76E-12 2.86E-11 2.91E-12 3.36E-12 2.82E-11 2.87E-12 6.24E-11 2.19E-11 5.80E-12 7.78E-11 -0.3750 -0.3750 0.1250 1 3.48793E-08 kpt; spin; max resid(k); each band: 8.51E-12 1.36E-11 1.35E-11 5.07E-12 2.27E-11 2.24E-11 3.22E-11 2.57E-11 1.73E-11 3.49E-08 -0.3750 0.3750 0.3750 1 5.31346E-11 kpt; spin; max resid(k); each band: 3.80E-12 2.61E-11 7.40E-12 6.75E-12 5.42E-12 3.32E-11 2.27E-11 2.49E-11 3.02E-12 5.31E-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= 6.256694227241 6.256694227241 6.256694227241 bohr = 3.310900000000 3.310900000000 3.310900000000 angstroms Fermi (or HOMO) energy (hartree) = 0.29052 Average Vxc (hartree)= -0.45684 Eigenvalues (hartree) for nkpt= 6 k points: kpt# 1, nband= 10, wtk= 0.12500, kpt= 0.1250 0.1250 0.1250 (reduced coord) -1.58971 -0.80878 -0.78155 -0.78155 0.20127 0.24676 0.24676 0.40289 0.40289 0.45453 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 10, wtk= 0.18750, kpt= 0.3750 0.1250 0.1250 (reduced coord) -1.58548 -0.81900 -0.79622 -0.78309 0.20063 0.22659 0.31855 0.41565 0.42797 0.60167 occupation numbers for kpt# 2 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 kpt# 3, nband= 10, wtk= 0.09375, kpt= -0.1250 0.1250 0.1250 (reduced coord) -1.59386 -0.78539 -0.78002 -0.78002 0.14275 0.29701 0.29701 0.31840 0.34493 0.42248 occupation numbers for kpt# 3 2.00000 2.00000 2.00000 2.00000 2.00000 0.05670 0.05670 0.00000 0.00000 0.00000 kpt# 4, nband= 10, wtk= 0.37500, kpt= -0.3750 0.3750 0.1250 (reduced coord) -1.58642 -0.81740 -0.79172 -0.78100 0.18553 0.25772 0.28643 0.37015 0.45727 0.46665 occupation numbers for kpt# 4 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.80498 0.00000 0.00000 0.00000 kpt# 5, nband= 10, wtk= 0.12500, kpt= -0.3750 -0.3750 0.1250 (reduced coord) -1.58309 -0.81202 -0.81202 -0.78476 0.23228 0.23228 0.24478 0.42281 0.42281 0.69835 occupation numbers for kpt# 5 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 kpt# 6, nband= 10, wtk= 0.09375, kpt= -0.3750 0.3750 0.3750 (reduced coord) -1.58069 -0.80988 -0.80479 -0.80479 0.17772 0.18873 0.39866 0.39866 0.44633 0.55424 occupation numbers for kpt# 6 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 ,Min el dens= 2.4228E-02 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next min= 3.0000E-02 el/bohr^3 at reduced coord. 0.5185 0.4815 0.0000 ,Max el dens= 7.3305E-01 el/bohr^3 at reduced coord. 0.8148 0.9259 0.9259 , next max= 7.3305E-01 el/bohr^3 at reduced coord. 0.9259 0.8148 0.9259 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 1.78901211138379E+01 Hartree energy = 7.54200438171039E+00 XC energy =-6.86367706499304E+00 Ewald energy =-4.91497930559864E+01 PspCore energy = 4.71370141834487E+00 Loc. psp. energy=-2.45313042233544E+01 NL psp energy=-6.32072102471867E+00 >>>>> Internal E=-5.67196684551593E+01 -kT*entropy =-5.29268798089788E-04 >>>>>>>>> Etotal=-5.67201977239574E+01 Other information on the energy : Total energy(eV)=-1.54343510918263E+03 ; Band energy (Ha)= -6.8171613241E+00 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.76564697E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.76564697E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -3.76564697E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.1079E+00 GPa] - sigma(1 1)= -1.10789144E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.10789144E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.10789144E+00 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 6.2566942272E+00 6.2566942272E+00 6.2566942272E+00 Bohr amu 9.29063800E+01 ecut 2.50000000E+01 Hartree etotal -5.6720197724E+01 fcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 ixc 11 kpt 1.25000000E-01 1.25000000E-01 1.25000000E-01 3.75000000E-01 1.25000000E-01 1.25000000E-01 -1.25000000E-01 1.25000000E-01 1.25000000E-01 -3.75000000E-01 3.75000000E-01 1.25000000E-01 -3.75000000E-01 -3.75000000E-01 1.25000000E-01 -3.75000000E-01 3.75000000E-01 3.75000000E-01 kptrlen 2.16738246E+01 kptopt 1 kptrlatt 4 0 0 0 4 0 0 0 4 P mkmem 6 natom 1 nband 10 ngfft 27 27 27 nkpt 6 nstep 25 nsym 48 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.056700 0.056700 0.000001 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.804983 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 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 strten -3.7656469710E-05 -3.7656469710E-05 -3.7656469710E-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 -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 0.12500 0.18750 0.09375 0.37500 0.12500 0.09375 znucl 41.00000 ================================================================================ - Total cpu time (s,m,h): 15.2 0.25 0.004 - Total wall clock time (s,m,h): 15.2 0.25 0.004 - 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) 9.666 63.6 9.673 63.6 2833 - nonlop(apply) 1.291 8.5 1.281 8.4 2833 - fourwf(den) 0.672 4.4 0.674 4.4 352 - projbd 0.531 3.5 0.555 3.6 4466 - pspini 0.461 3.0 0.460 3.0 1 - timing timab 0.369 2.4 0.369 2.4 10 - cgwf-O(npw) 0.326 2.1 0.353 2.3 -1 - fourdp 0.303 2.0 0.325 2.1 113 - xc:pot/=fourdp 0.262 1.7 0.250 1.6 9 - getghc-other 0.217 1.4 0.185 1.2 -1 - nonlop(forces) 0.211 1.4 0.227 1.5 480 - vtowfk(ssdiag) 0.193 1.3 0.182 1.2 -1 - vtorho(4)-mkrho 0.115 0.8 0.112 0.7 16 - forces 0.107 0.7 0.103 0.7 8 - invars2 0.102 0.7 0.102 0.7 1 - 42 others 0.273 1.8 0.270 1.8 - subtotal 15.100 99.3 15.121 99.4 ================================================================================ Calculation completed. Delivered 0 WARNINGs and 0 COMMENTs to log file. +Overall time at end (sec) : cpu= 15.2 wall= 15.2