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 23 May 2005. - input file -> gs.104 - output file -> gs_104.out - root for input files -> crxi - root for output files -> crxo 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 = 8 mffmem = 1 P mgfft = 24 mkmem = 6 mpssoang= 4 mpw = 513 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 5.088 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.378 Mbytes ; DEN or POT disk file : 0.107 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 5.5140318601E+00 5.5140318601E+00 5.5140318601E+00 Bohr amu 5.19961000E+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 1.91011667E+01 kptopt 1 kptrlatt 4 0 0 0 4 0 0 0 4 P mkmem 6 natom 1 nband 8 ngfft 24 24 24 nkpt 6 nstep 35 nsym 48 ntypat 1 occ 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 2.000000 2.000000 0.000000 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 2.000000 2.000000 0.000000 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 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 0.12500 0.18750 0.09375 0.37500 0.12500 0.09375 znucl 24.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= -2.7570159 2.7570159 2.7570159 G(1)= 0.0000000 0.1813555 0.1813555 R(2)= 2.7570159 -2.7570159 2.7570159 G(2)= 0.1813555 0.0000000 0.1813555 R(3)= 2.7570159 2.7570159 -2.7570159 G(3)= 0.1813555 0.1813555 0.0000000 Unit cell volume ucvol= 8.3825821E+01 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)= 2.23294 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 31.162510 Hartrees makes boxcut=2 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is cr.fhi - pspatm: opening atomic psp file cr.fhi OPIUM generated Cr potential 24.00000 14.00000 50521 znucl, zion, pspdat 6 11 3 3 1127 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg 1.013085 amesh (Hamman grid) pspatm: epsatm= 34.03517978 --- l ekb(1:nproj) --> 0 -1.425000 1 -3.128600 2 -4.043149 pspatm: atomic psp has been read and splines computed 4.76492517E+02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 8 bands with npw= 513 for ikpt= 1 P newkpt: treating 8 bands with npw= 502 for ikpt= 2 P newkpt: treating 8 bands with npw= 498 for ikpt= 3 P newkpt: treating 8 bands with npw= 496 for ikpt= 4 P newkpt: treating 8 bands with npw= 490 for ikpt= 5 P newkpt: treating 8 bands with npw= 494 for ikpt= 6 setup2: Arith. and geom. avg. npw (full set) are 498.500 498.458 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -82.381922240626 -8.238E+01 5.180E-01 4.462E+03 0.000E+00 0.000E+00 ETOT 2 -83.559850623683 -1.178E+00 2.636E-02 2.175E+03 0.000E+00 0.000E+00 ETOT 3 -84.550497880859 -9.906E-01 4.616E-02 3.994E+01 0.000E+00 0.000E+00 ETOT 4 -84.560931097013 -1.043E-02 2.092E-03 1.059E+01 0.000E+00 0.000E+00 ETOT 5 -84.565586553325 -4.655E-03 2.031E-04 9.828E-01 0.000E+00 0.000E+00 ETOT 6 -84.565150936299 4.356E-04 4.145E-04 2.961E+00 0.000E+00 0.000E+00 ETOT 7 -84.566176369408 -1.025E-03 2.238E-05 1.506E+00 0.000E+00 0.000E+00 ETOT 8 -84.566368785874 -1.924E-04 4.287E-05 1.016E-01 0.000E+00 0.000E+00 ETOT 9 -84.566404055410 -3.527E-05 7.400E-06 1.063E-03 0.000E+00 0.000E+00 ETOT 10 -84.566406556638 -2.501E-06 6.475E-06 8.329E-04 0.000E+00 0.000E+00 ETOT 11 -84.566407866742 -1.310E-06 2.215E-06 3.425E-05 0.000E+00 0.000E+00 ETOT 12 -84.566408104332 -2.376E-07 1.755E-06 1.027E-03 0.000E+00 0.000E+00 ETOT 13 -84.566408392140 -2.878E-07 8.343E-07 1.398E-04 0.000E+00 0.000E+00 At SCF step 13, etot is converged : for the second time, diff in etot= 2.878E-07 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.06754414E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.06754414E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.06754414E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 3.7971E-08; max= 8.3430E-07 0.1250 0.1250 0.1250 1 8.34299E-07 kpt; spin; max resid(k); each band: 2.73E-09 6.07E-10 1.60E-10 1.60E-10 3.62E-09 3.76E-10 4.17E-10 8.34E-07 0.3750 0.1250 0.1250 1 3.68960E-07 kpt; spin; max resid(k); each band: 6.69E-10 9.82E-10 3.15E-10 2.16E-10 1.03E-09 4.20E-10 1.01E-09 3.69E-07 -0.1250 0.1250 0.1250 1 7.42267E-08 kpt; spin; max resid(k); each band: 3.59E-09 3.08E-10 1.09E-10 1.09E-10 4.00E-09 4.86E-10 7.42E-08 4.13E-08 -0.3750 0.3750 0.1250 1 2.14455E-07 kpt; spin; max resid(k); each band: 1.58E-09 8.19E-10 1.08E-10 1.54E-10 1.76E-09 2.61E-10 8.49E-10 2.14E-07 -0.3750 -0.3750 0.1250 1 1.07280E-09 kpt; spin; max resid(k); each band: 4.63E-10 4.54E-10 4.10E-10 8.71E-11 3.93E-10 4.25E-10 1.07E-09 2.56E-10 -0.3750 0.3750 0.3750 1 2.57218E-07 kpt; spin; max resid(k); each band: 1.82E-10 2.54E-10 2.89E-10 2.90E-10 3.40E-10 1.24E-11 3.52E-10 2.57E-07 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= 5.514031860119 5.514031860119 5.514031860119 bohr = 2.917900000000 2.917900000000 2.917900000000 angstroms Fermi (or HOMO) energy (hartree) = 0.27459 Average Vxc (hartree)= -0.48965 Eigenvalues (hartree) for nkpt= 6 k points: kpt# 1, nband= 8, wtk= 0.12500, kpt= 0.1250 0.1250 0.1250 (reduced coord) -2.29110 -1.28922 -1.27428 -1.27428 0.12258 0.20758 0.20758 0.31029 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 kpt# 2, nband= 8, wtk= 0.18750, kpt= 0.3750 0.1250 0.1250 (reduced coord) -2.28867 -1.29473 -1.28228 -1.27500 0.16026 0.18984 0.25085 0.31618 occupation numbers for kpt# 2 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 kpt# 3, nband= 8, wtk= 0.09375, kpt= -0.1250 0.1250 0.1250 (reduced coord) -2.29352 -1.27632 -1.27357 -1.27357 0.04768 0.24394 0.24394 0.25846 occupation numbers for kpt# 3 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99969 kpt# 4, nband= 8, wtk= 0.37500, kpt= -0.3750 0.3750 0.1250 (reduced coord) -2.28917 -1.29396 -1.28004 -1.27402 0.14078 0.21680 0.23093 0.29320 occupation numbers for kpt# 4 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00008 kpt# 5, nband= 8, wtk= 0.12500, kpt= -0.3750 -0.3750 0.1250 (reduced coord) -2.28723 -1.29103 -1.29103 -1.27623 0.18917 0.18917 0.20665 0.32412 occupation numbers for kpt# 5 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 kpt# 6, nband= 8, wtk= 0.09375, kpt= -0.3750 0.3750 0.3750 (reduced coord) -2.28580 -1.28996 -1.28729 -1.28729 0.15287 0.15448 0.31204 0.31204 occupation numbers for kpt# 6 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 ,Min el dens= 3.6265E-02 el/bohr^3 at reduced coord. 0.5000 0.5000 0.0000 , next min= 3.6265E-02 el/bohr^3 at reduced coord. 0.5000 0.0000 0.5000 ,Max el dens= 1.8283E+00 el/bohr^3 at reduced coord. 0.8750 0.8750 0.8750 , next max= 1.8283E+00 el/bohr^3 at reduced coord. 0.0000 0.0000 0.8750 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 3.51772479145541E+01 Hartree energy = 1.73887056266580E+01 XC energy =-9.69417939794907E+00 Ewald energy =-6.46795098576404E+01 PspCore energy = 5.68431670571475E+00 Loc. psp. energy=-4.52613009450879E+01 NL psp energy=-2.31816872810372E+01 >>>>> Internal E=-8.45664072347878E+01 -kT*entropy =-1.15735234373915E-06 >>>>>>>>> Etotal=-8.45664083921401E+01 Other information on the energy : Total energy(eV)=-2.30116905454255E+03 ; Band energy (Ha)= -1.1120437166E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.06754414E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.06754414E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.06754414E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -6.0829E-01 GPa] - sigma(1 1)= 6.08292407E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 6.08292407E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 6.08292407E-01 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 5.5140318601E+00 5.5140318601E+00 5.5140318601E+00 Bohr amu 5.19961000E+01 ecut 2.50000000E+01 Hartree etotal -8.4566408392E+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 1.91011667E+01 kptopt 1 kptrlatt 4 0 0 0 4 0 0 0 4 P mkmem 6 natom 1 nband 8 ngfft 24 24 24 nkpt 6 nstep 35 nsym 48 ntypat 1 occ 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 2.000000 1.999995 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.999691 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000080 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 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 strten 2.0675441367E-05 2.0675441367E-05 2.0675441367E-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 24.00000 ================================================================================ - Total cpu time (s,m,h): 13.6 0.23 0.004 - Total wall clock time (s,m,h): 13.6 0.23 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) 7.887 58.2 8.015 59.1 3435 - nonlop(apply) 1.115 8.2 1.040 7.7 3435 - fourwf(den) 0.758 5.6 0.767 5.7 618 - pspini 0.527 3.9 0.528 3.9 1 - projbd 0.434 3.2 0.405 3.0 5430 - timing timab 0.422 3.1 0.425 3.1 10 - cgwf-O(npw) 0.354 2.6 0.360 2.7 -1 - fourdp 0.350 2.6 0.352 2.6 178 - xc:pot/=fourdp 0.295 2.2 0.284 2.1 14 - getghc-other 0.236 1.7 0.217 1.6 -1 - vtowfk(ssdiag) 0.186 1.4 0.168 1.2 -1 - vtorho(4)-mkrho 0.180 1.3 0.179 1.3 26 - nonlop(forces) 0.166 1.2 0.171 1.3 624 - forces 0.135 1.0 0.130 1.0 13 - invars2 0.117 0.9 0.117 0.9 1 - 42 others 0.309 2.3 0.298 2.2 - subtotal 13.469 99.3 13.456 99.2 ================================================================================ Calculation completed. Delivered 5 WARNINGs and 2 COMMENTs to log file. +Overall time at end (sec) : cpu= 13.6 wall= 13.6