.Version 5.2.0 of ABINIT .(sequential version, prepared for a x86_64_linux_pgi computer) Copyright (C) 1998-2006 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/COPYING 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/doc/developers/contributors. Please read ~abinit/doc/users/acknowledgments.html for suggested acknowledgments of the ABINIT effort. For more information, see http://www.abinit.org . .Starting date : Thu 20 Jul 2006. - input file -> /home/gonze/ABINIT/ABINITv5.2.0/abinit-release--gonze2--5.2.0/tests/tutorial/Input/t31.in - output file -> t31.out - root for input files -> t31i - root for output files -> t31o Symmetries : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need of the present run intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 2 lnmax = 2 mband = 5 mffmem = 1 P mgfft = 20 mkmem = 2 mpssoang= 3 mpw = 289 mqgrid = 3001 natom = 2 nfft = 8000 nkpt = 2 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 ================================================================================ P This job should need less than 2.333 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.046 Mbytes ; DEN or POT disk file : 0.063 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 1.0180000000E+01 1.0180000000E+01 1.0180000000E+01 Bohr amu 2.80855000E+01 diemac 1.20000000E+01 ecut 8.00000000E+00 Hartree kpt -2.50000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 kptrlen 2.03600000E+01 kptopt 1 kptrlatt 2 -2 2 -2 2 2 -2 -2 2 P mkmem 2 natom 2 nband 5 ngfft 20 20 20 nkpt 2 nstep 10 nsym 48 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 0.000000 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 227 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0 0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1 0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1 0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 -1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0 tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 toldfe 1.00000000E-06 Hartree typat 1 1 wtk 0.75000 0.25000 xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3467560015E+00 1.3467560015E+00 1.3467560015E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5450000000E+00 2.5450000000E+00 2.5450000000E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 znucl 14.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.0900000 5.0900000 G(1)= -0.0982318 0.0982318 0.0982318 R(2)= 5.0900000 0.0000000 5.0900000 G(2)= 0.0982318 -0.0982318 0.0982318 R(3)= 5.0900000 5.0900000 0.0000000 G(3)= 0.0982318 0.0982318 -0.0982318 Unit cell volume ucvol= 2.6374446E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20 ecut(hartree)= 8.000 => boxcut(ratio)= 2.18216 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/gonze/ABINIT/ABINITv5.2.0/abinit-release--gonze2--5.2.0/tests/Psps_for_tests/14si.pspnc - pspatm: opening atomic psp file /home/gonze/ABINIT/ABINITv5.2.0/abinit-release--gonze2--5.2.0/tests/Psps_for_tests/14si.pspnc Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994 14.00000 4.00000 940714 znucl, zion, pspdat 1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg pspatm: epsatm= 1.43386982 --- l ekb(1:nproj) --> 0 3.287949 1 1.849886 pspatm: atomic psp has been read and splines computed 2.29419171E+01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 5 bands with npw= 283 for ikpt= 1 P newkpt: treating 5 bands with npw= 289 for ikpt= 2 setup2: Arith. and geom. avg. npw (full set) are 284.500 284.488 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -8.8611673348299 -8.861E+00 1.404E-03 6.305E+00 0.000E+00 0.000E+00 ETOT 2 -8.8661434670635 -4.976E-03 8.033E-07 1.677E-01 0.000E+00 0.000E+00 ETOT 3 -8.8662089742446 -6.551E-05 9.733E-07 4.402E-02 0.000E+00 0.000E+00 ETOT 4 -8.8662223695233 -1.340E-05 2.122E-08 4.605E-03 0.000E+00 0.000E+00 ETOT 5 -8.8662237078731 -1.338E-06 1.671E-08 4.634E-04 0.000E+00 0.000E+00 ETOT 6 -8.8662238907569 -1.829E-07 1.067E-09 1.326E-05 0.000E+00 0.000E+00 ETOT 7 -8.8662238959727 -5.216E-09 1.249E-10 3.283E-08 0.000E+00 0.000E+00 At SCF step 7, etot is converged : for the second time, diff in etot= 5.216E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.90568940E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.90568940E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.90568940E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 4.7347E-11; max= 1.2489E-10 -0.2500 0.5000 0.0000 1 7.43646E-11 kpt; spin; max resid(k); each band: 4.64E-11 5.40E-11 3.57E-11 1.78E-12 7.44E-11 -0.2500 0.0000 0.0000 1 1.24894E-10 kpt; spin; max resid(k); each band: 6.50E-11 6.96E-11 9.23E-13 9.23E-13 1.25E-10 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.34675600148600 1.34675600148600 1.34675600148600 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 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 2 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= 10.180000000000 10.180000000000 10.180000000000 bohr = 5.387024005944 5.387024005944 5.387024005944 angstroms Fermi (or HOMO) energy (hartree) = 0.19383 Average Vxc (hartree)= -0.35554 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 5, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord) -0.12169 -0.01539 0.08810 0.13897 0.27407 kpt# 2, nband= 5, wtk= 0.25000, kpt= -0.2500 0.0000 0.0000 (reduced coord) -0.19429 0.07536 0.19383 0.19383 0.29567 ,Min el dens= 3.3123E-03 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000 , next min= 3.3123E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500 ,Max el dens= 8.7467E-02 el/bohr^3 at reduced coord. 0.1000 0.1000 0.7000 , next max= 8.7467E-02 el/bohr^3 at reduced coord. 0.1500 0.1500 0.5500 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 3.06072769617017E+00 Hartree energy = 5.42787074694062E-01 XC energy = -3.54910474039825E+00 Ewald energy = -8.46648022654903E+00 PspCore energy = 8.69853998691879E-02 Loc. psp. energy= -2.41963180243586E+00 NL psp energy= 1.87849270267698E+00 >>>>>>>>> Etotal= -8.86622389597274E+00 Other information on the energy : Total energy(eV)= -2.41262227496402E+02 ; Band energy (Ha)= 2.6934216855E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.90568940E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.90568940E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.90568940E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 5.6067E-01 GPa] - sigma(1 1)= -5.60673105E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -5.60673105E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -5.60673105E-01 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.0180000000E+01 1.0180000000E+01 1.0180000000E+01 Bohr amu 2.80855000E+01 diemac 1.20000000E+01 ecut 8.00000000E+00 Hartree etotal -8.8662238960E+00 fcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 kpt -2.50000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 kptrlen 2.03600000E+01 kptopt 1 kptrlatt 2 -2 2 -2 2 2 -2 -2 2 P mkmem 2 natom 2 nband 5 ngfft 20 20 20 nkpt 2 nstep 10 nsym 48 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 0.000000 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 227 strten -1.9056894000E-05 -1.9056894000E-05 -1.9056894000E-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 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0 0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1 0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1 0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 -1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0 tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 toldfe 1.00000000E-06 Hartree typat 1 1 wtk 0.75000 0.25000 xangst 0.0000000000E+00 -3.7379988035E-17 -3.7379988035E-17 1.3467560015E+00 1.3467560015E+00 1.3467560015E+00 xcart 0.0000000000E+00 -7.0637939942E-17 -7.0637939942E-17 2.5450000000E+00 2.5450000000E+00 2.5450000000E+00 xred -1.3877787808E-17 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 znucl 14.00000 ================================================================================ - Total cpu time (s,m,h): 3.0 0.05 0.001 - Total wall clock time (s,m,h): 3.0 0.05 0.001 - 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) - pspini 0.920 30.9 0.931 30.7 1 - fourwf(pot) 0.700 23.5 0.665 22.0 430 - timing timab 0.450 15.1 0.446 14.7 9 - invars2 0.270 9.1 0.268 8.8 1 - forces 0.110 3.7 0.098 3.2 7 - abinit(2) 0.080 2.7 0.103 3.4 1 - mkcore 0.060 2.0 0.064 2.1 9 - nonlop(apply) 0.050 1.7 0.073 2.4 430 - fourwf(den) 0.040 1.3 0.053 1.7 56 - getghc-other 0.040 1.3 0.021 0.7 -1 - xc:pot/=fourdp 0.030 1.0 0.024 0.8 8 - nonlop(forces) 0.030 1.0 0.008 0.3 56 - projbd 0.030 1.0 0.057 1.9 680 - fourdp 0.020 0.7 0.038 1.3 36 - vtorho-kpt loop 0.020 0.7 0.007 0.2 7 - vtowfk(ssdiag) 0.010 0.3 0.017 0.6 -1 - 50 others 0.050 1.7 0.067 2.2 - subtotal 2.910 97.7 2.940 97.1 ================================================================================ Calculation completed. .Delivered 0 WARNINGs and 0 COMMENTs to log file. +Overall time at end (sec) : cpu= 3.0 wall= 3.0