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 : Sun 17 Apr 2005. - input file -> gs.096 - output file -> gs_096.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 = 2 lmnmax = 4 lnmax = 4 mband = 7 mffmem = 1 P mgfft = 24 mkmem = 6 mpssoang= 4 mpw = 703 mqgrid = 1201 natom = 1 nfft = 13824 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 4.596 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.453 Mbytes ; DEN or POT disk file : 0.107 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 6.1518144273E+00 6.1518144273E+00 6.1518144273E+00 Bohr amu 9.29063800E+01 ecut 2.50000000E+01 Hartree ixc 2 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 2.13105103E+01 kptopt 1 kptrlatt 4 0 0 0 4 0 0 0 4 P mkmem 6 natom 1 nband 7 ngfft 24 24 24 nkpt 6 nstep 20 nsym 48 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 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)= -3.0759072 3.0759072 3.0759072 G(1)= 0.0000000 0.1625537 0.1625537 R(2)= 3.0759072 -3.0759072 3.0759072 G(2)= 0.1625537 0.0000000 0.1625537 R(3)= 3.0759072 3.0759072 -3.0759072 G(3)= 0.1625537 0.1625537 0.0000000 Unit cell volume ucvol= 1.1640716E+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= 24 24 24 ecut(hartree)= 25.000 => boxcut(ratio)= 2.00144 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is nb.fhi - pspatm: opening atomic psp file nb.fhi OPIUM generated Nb potential 41.00000 13.00000 50417 znucl, zion, pspdat 6 2 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= 46.85781681 --- l ekb(1:nproj) --> 0 -1.025000 1 -2.244167 2 -2.539275 pspatm: atomic psp has been read and splines computed 6.09151618E+02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 7 bands with npw= 691 for ikpt= 1 P newkpt: treating 7 bands with npw= 700 for ikpt= 2 P newkpt: treating 7 bands with npw= 687 for ikpt= 3 P newkpt: treating 7 bands with npw= 695 for ikpt= 4 P newkpt: treating 7 bands with npw= 703 for ikpt= 5 P newkpt: treating 7 bands with npw= 699 for ikpt= 6 setup2: Arith. and geom. avg. npw (full set) are 696.063 696.047 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -55.671409159296 -5.567E+01 7.231E-02 2.309E+03 0.000E+00 0.000E+00 ETOT 2 -56.696784719284 -1.025E+00 1.714E-02 3.568E+02 0.000E+00 0.000E+00 ETOT 3 -56.844524719930 -1.477E-01 7.274E-03 3.748E+00 0.000E+00 0.000E+00 ETOT 4 -56.846484678609 -1.960E-03 2.462E-03 6.385E-01 0.000E+00 0.000E+00 ETOT 5 -56.846651469358 -1.668E-04 1.807E-03 3.635E-01 0.000E+00 0.000E+00 ETOT 6 -56.846780988524 -1.295E-04 4.919E-04 4.262E-02 0.000E+00 0.000E+00 ETOT 7 -56.846805374274 -2.439E-05 3.044E-04 1.686E-03 0.000E+00 0.000E+00 ETOT 8 -56.846808602808 -3.229E-06 7.286E-05 2.644E-04 0.000E+00 0.000E+00 ETOT 9 -56.846809703301 -1.100E-06 4.060E-05 3.811E-06 0.000E+00 0.000E+00 ETOT 10 -56.846810081317 -3.780E-07 8.096E-06 1.524E-06 0.000E+00 0.000E+00 ETOT 11 -56.846810234379 -1.531E-07 3.987E-06 3.628E-06 0.000E+00 0.000E+00 At SCF step 11, etot is converged : for the second time, diff in etot= 1.531E-07 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.94412940E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.94412940E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.94412940E-06 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 9.5146E-08; max= 3.9873E-06 0.1250 0.1250 0.1250 1 8.21787E-12 kpt; spin; max resid(k); each band: 2.47E-13 1.50E-13 8.54E-14 8.54E-14 8.67E-13 5.38E-12 8.22E-12 0.3750 0.1250 0.1250 1 5.56687E-12 kpt; spin; max resid(k); each band: 3.22E-14 1.93E-13 1.02E-13 9.13E-14 2.50E-12 3.70E-13 5.57E-12 -0.1250 0.1250 0.1250 1 3.98732E-06 kpt; spin; max resid(k); each band: 3.25E-13 1.50E-13 8.77E-14 8.76E-14 1.15E-12 1.15E-09 3.99E-06 -0.3750 0.3750 0.1250 1 6.97036E-11 kpt; spin; max resid(k); each band: 6.86E-14 1.30E-13 1.05E-13 1.17E-13 5.28E-12 4.92E-12 6.97E-11 -0.3750 -0.3750 0.1250 1 1.84983E-12 kpt; spin; max resid(k); each band: 4.06E-14 1.05E-13 1.05E-13 1.41E-13 1.85E-12 1.74E-12 1.39E-12 -0.3750 0.3750 0.3750 1 7.55326E-09 kpt; spin; max resid(k); each band: 4.02E-14 8.38E-14 1.82E-13 1.01E-13 7.10E-14 1.81E-13 7.55E-09 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= 6.151814427304 6.151814427304 6.151814427304 bohr = 3.255400000000 3.255400000000 3.255400000000 angstroms Fermi (or HOMO) energy (hartree) = 0.27913 Average Vxc (hartree)= -0.47566 Eigenvalues (hartree) for nkpt= 6 k points: kpt# 1, nband= 7, wtk= 0.12500, kpt= 0.1250 0.1250 0.1250 (reduced coord) -1.59269 -0.81733 -0.78529 -0.78529 0.19064 0.23023 0.23023 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 kpt# 2, nband= 7, wtk= 0.18750, kpt= 0.3750 0.1250 0.1250 (reduced coord) -1.58743 -0.82946 -0.80256 -0.78720 0.18369 0.20942 0.31267 occupation numbers for kpt# 2 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 kpt# 3, nband= 7, wtk= 0.09375, kpt= -0.1250 0.1250 0.1250 (reduced coord) -1.59782 -0.78987 -0.78339 -0.78339 0.13048 0.28343 0.28343 occupation numbers for kpt# 3 2.00000 2.00000 2.00000 2.00000 2.00000 0.17584 0.17524 kpt# 4, nband= 7, wtk= 0.37500, kpt= -0.3750 0.3750 0.1250 (reduced coord) -1.58864 -0.82750 -0.79708 -0.78463 0.16779 0.24145 0.27559 occupation numbers for kpt# 4 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.74556 kpt# 5, nband= 7, wtk= 0.12500, kpt= -0.3750 -0.3750 0.1250 (reduced coord) -1.58453 -0.82111 -0.82111 -0.78892 0.21653 0.21653 0.22822 occupation numbers for kpt# 5 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 kpt# 6, nband= 7, wtk= 0.09375, kpt= -0.3750 0.3750 0.3750 (reduced coord) -1.58161 -0.81851 -0.81240 -0.81240 0.15580 0.16978 0.39322 occupation numbers for kpt# 6 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 ,Min el dens= 3.1701E-02 el/bohr^3 at reduced coord. 0.5000 0.5000 0.0000 , next min= 3.1701E-02 el/bohr^3 at reduced coord. 0.5000 0.0000 0.5000 ,Max el dens= 7.3548E-01 el/bohr^3 at reduced coord. 0.1250 0.9583 0.9583 , next max= 7.3548E-01 el/bohr^3 at reduced coord. 0.0000 0.8333 0.9583 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 1.78572578189728E+01 Hartree energy = 7.26471853766880E+00 XC energy =-6.81164213716470E+00 Ewald energy =-4.99877280300723E+01 PspCore energy = 5.23293956699008E+00 Loc. psp. energy=-2.18368645279358E+01 NL psp energy=-8.56476142788124E+00 >>>>> Internal E=-5.68460801994222E+01 -kT*entropy =-7.30034956795578E-04 >>>>>>>>> Etotal=-5.68468102343790E+01 Other information on the energy : Total energy(eV)=-1.54688041088622E+03 ; Band energy (Ha)= -6.9384036723E+00 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.94412940E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.94412940E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.94412940E-06 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.1604E-01 GPa] - sigma(1 1)= 1.16040278E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.16040278E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.16040278E-01 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 6.1518144273E+00 6.1518144273E+00 6.1518144273E+00 Bohr amu 9.29063800E+01 ecut 2.50000000E+01 Hartree etotal -5.6846810234E+01 fcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 ixc 2 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 2.13105103E+01 kptopt 1 kptrlatt 4 0 0 0 4 0 0 0 4 P mkmem 6 natom 1 nband 7 ngfft 24 24 24 nkpt 6 nstep 20 nsym 48 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.175840 0.175243 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.745562 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 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 strten 3.9441293980E-06 3.9441293980E-06 3.9441293980E-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 0.12500 0.18750 0.09375 0.37500 0.12500 0.09375 znucl 41.00000 ================================================================================ - Total cpu time (s,m,h): 11.7 0.19 0.003 - Total wall clock time (s,m,h): 11.7 0.19 0.003 - 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) 6.584 56.4 6.587 56.5 2575 - nonlop(apply) 1.076 9.2 1.104 9.5 2575 - fourwf(den) 0.602 5.2 0.605 5.2 452 - pspini 0.531 4.6 0.532 4.6 1 - projbd 0.482 4.1 0.443 3.8 4058 - timing timab 0.416 3.6 0.415 3.6 10 - cgwf-O(npw) 0.381 3.3 0.431 3.7 -1 - getghc-other 0.232 2.0 0.190 1.6 -1 - nonlop(forces) 0.213 1.8 0.219 1.9 462 - vtorho(4)-mkrho 0.176 1.5 0.171 1.5 22 - vtowfk(ssdiag) 0.141 1.2 0.147 1.3 -1 - invars2 0.119 1.0 0.117 1.0 1 - forces 0.119 1.0 0.123 1.1 11 - fourdp 0.111 1.0 0.113 1.0 56 - xc:pot/=fourdp 0.064 0.6 0.064 0.5 12 - vtorho-kpt loop 0.059 0.5 0.065 0.6 11 - 41 others 0.266 2.3 0.243 2.1 - subtotal 11.572 99.2 11.569 99.2 ================================================================================ Calculation completed. Delivered 5 WARNINGs and 0 COMMENTs to log file. +Overall time at end (sec) : cpu= 11.7 wall= 11.7