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.(sequential version, prepared for a x86_64_linux_g95 computer)
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.Copyright (C) 1998-2006 ABINIT group .
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ABINIT comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.
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Please read ~abinit/doc/users/acknowledgments.html for suggested
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acknowledgments of the ABINIT effort.
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For more information, see http://www.abinit.org .
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.Starting date : Mon 8 Jan 2007.
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- input file -> /opt/physique/developpement/abinit-dev/tmp/../tests/bigdft/Input/t01.in
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- output file -> t01.out
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- root for input files -> t01i
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- root for output files -> t01o
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Symmetries : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need of the present run
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intxc = 0 ionmov = 0 iscf = 2 ixc = 1
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lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1
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P mgfft = 20 mkmem = 1 mpssoang= 1 mpw = 243
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mqgrid = 3001 natom = 2 nfft = 8000 nkpt = 1
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nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 1 n1xccc = 0 ntypat = 1 occopt = 1
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================================================================================
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P This job should need less than 1.778 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
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================================================================================
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-outvars: echo values of preprocessed input variables --------
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acell 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
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ecut 1.00000000E+01 Hartree
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toldfe 1.00000000E-06 Hartree
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xangst 1.5875316324E+00 1.8521202378E+00 1.8521202378E+00
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2.1167088432E+00 1.8521202378E+00 1.8521202378E+00
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xcart 3.0000000000E+00 3.5000000000E+00 3.5000000000E+00
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4.0000000000E+00 3.5000000000E+00 3.5000000000E+00
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xred 4.2857142857E-01 5.0000000000E-01 5.0000000000E-01
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5.7142857143E-01 5.0000000000E-01 5.0000000000E-01
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================================================================================
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chkinp: Checking input parameters for consistency.
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================================================================================
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== DATASET 1 ==================================================================
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
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R(2)= 0.0000000 7.0000000 0.0000000 G(2)= 0.0000000 0.1428571 0.0000000
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R(3)= 0.0000000 0.0000000 7.0000000 G(3)= 0.0000000 0.0000000 0.1428571
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Unit cell volume ucvol= 3.4300000E+02 bohr^3
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Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
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ecut(hartree)= 10.000 => boxcut(ratio)= 2.00709
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--- Pseudopotential description ------------------------------------------------
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- pspini: atom type 1 psp file is /opt/physique/developpement/abinit-dev/tmp/../tests/Psps_for_tests/01h.pspgth
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- pspatm: opening atomic psp file /opt/physique/developpement/abinit-dev/tmp/../tests/Psps_for_tests/01h.pspgth
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Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
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1.00000 1.00000 960508 znucl, zion, pspdat
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2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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cc1= -4.0663326; cc2= 0.6778322; cc3= 0.0000000; cc4= 0.0000000
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rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
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rrp= 0.0000000; h1p= 0.0000000
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radii_cf(1)= 1.3600000; radii_cf(2)= 0.2000000; rad_cov= 0.6000000
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- Local part computed in real space.
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| dr spline step is : 0.0040415
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| r > 12.1243557 is set to 0.
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| last non-nul potential value is : -0.0824786
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the projectors are not normalized,
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so that the KB energies are not consistent with
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definition in PRB44, 8503 (1991).
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However, this does not influence the results obtained hereafter.
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pspatm: epsatm= -0.00480358
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--- l ekb(1:nproj) -->
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pspatm: atomic psp has been read and splines computed
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-1.92143215E-02 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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setup2: Arith. and geom. avg. npw (full set) are 485.000 485.000
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================================================================================
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iter Etot(hartree) deltaE(h) grdnorm vres2
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ETOT 1 2.4383829353836 2.438E+00 5.488E-01 0.000E+00
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ETOT 2 -1.0103683905647 -3.449E+00 2.724E-01 3.667E-01
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ETOT 3 -1.0674260920352 -5.706E-02 1.744E-01 2.452E+01
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ETOT 4 -1.0742771892219 -6.851E-03 1.210E-01 4.136E+00
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ETOT 5 -1.0764425264260 -2.165E-03 5.843E-02 1.571E+00
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ETOT 6 -1.0772952318118 -8.527E-04 5.349E-02 8.437E-01
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ETOT 7 -1.0776673355384 -3.721E-04 2.955E-02 3.084E-01
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ETOT 8 -1.0778567808852 -1.894E-04 3.296E-02 3.605E-01
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ETOT 9 -1.0779436709523 -8.689E-05 1.473E-02 5.770E-02
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ETOT 10 -1.0779700380035 -2.637E-05 1.103E-02 3.536E-02
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ETOT 11 -1.0779852067688 -1.517E-05 1.089E-02 3.073E-02
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ETOT 12 -1.0779935771725 -8.370E-06 7.233E-03 1.151E-02
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ETOT 13 -1.0779971927052 -3.616E-06 5.753E-03 7.551E-03
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ETOT 14 -1.0779991214032 -1.929E-06 5.415E-03 6.288E-03
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ETOT 15 -1.0780002021529 -1.081E-06 4.758E-03 4.224E-03
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ETOT 16 -1.0780006586706 -4.565E-07 4.562E-03 3.496E-03
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ETOT 17 -1.0780006929367 -3.427E-08 4.660E-03 3.471E-03
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At SCF step 17, etot is converged :
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for the second time, diff in etot= 3.427E-08 < toldfe= 1.000E-06
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================================================================================
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----iterations are completed or convergence reached----
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Mean square residual over all n,k,spin= 0.0000E+00; max= 0.0000E+00
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0.0000 0.0000 0.0000 1 0.00000E+00 kpt; spin; max resid(k); each band:
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reduced coordinates (array xred) for 2 atoms
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0.480000000000 0.510000000000 0.510000000000
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0.538823529412 0.510000000000 0.510000000000
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rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
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1 0.000000000000 0.000000000000 0.000000000000
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2 0.000000000000 0.000000000000 0.000000000000
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cartesian coordinates (angstrom) at end:
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1 4.31808604012747 4.31808604012747 4.31808604012747
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2 4.84726325092747 4.31808604012747 4.31808604012747
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length scales= 17.000000000000 16.000000000000 16.000000000000 bohr
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= 8.996012583600 8.466835372800 8.466835372800 angstroms
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Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= -0.00495
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Eigenvalues (hartree) for nkpt= 1 k points:
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kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
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,Min el dens= 1.0000E-20 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
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, next min= 1.0000E-20 el/bohr^3 at reduced coord. 0.0100 0.0000 0.0000
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,Max el dens= 4.8290E-01 el/bohr^3 at reduced coord. 0.3800 0.5313 0.4792
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, next max= 4.8219E-01 el/bohr^3 at reduced coord. 0.3500 0.5313 0.4792
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--------------------------------------------------------------------------------
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Components of total free energy (in Hartree) :
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Kinetic energy = 1.35711995940719E+00
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Hartree energy = 1.46010370881034E+00
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XC energy = -7.24782984525438E-01
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Ion-ion energy = 1.00000000000000E+00
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PspCore energy = 0.00000000000000E+00
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Loc. psp. energy= -5.11797260808528E+00
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NL psp energy= 0.00000000000000E+00
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XC pot. energy = -9.47531231456537E-01
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>>>>>>>>> Etotal= -1.07800069293666E+00
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Other information on the energy :
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Total energy(eV)= -2.93338913467658E+01 ; Band energy (Ha)= 0.0000000000E+00
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--------------------------------------------------------------------------------
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== END DATASET(S) ==============================================================
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================================================================================
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-outvars: echo values of variables after computation --------
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acell 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
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ecut 1.00000000E+01 Hartree
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etotal -1.0780006929E+00
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fcart 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
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9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
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strten 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
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9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
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toldfe 1.00000000E-06 Hartree
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xangst 1.5875316324E+00 1.8521202378E+00 1.8521202378E+00
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2.1167088432E+00 1.8521202378E+00 1.8521202378E+00
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xcart 3.0000000000E+00 3.5000000000E+00 3.5000000000E+00
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4.0000000000E+00 3.5000000000E+00 3.5000000000E+00
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xred 4.2857142857E-01 5.0000000000E-01 5.0000000000E-01
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5.7142857143E-01 5.0000000000E-01 5.0000000000E-01
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================================================================================
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- Total cpu time (s,m,h): 91.5 1.52 0.025
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- Total wall clock time (s,m,h): 91.5 1.52 0.025
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- For major independent code sections, cpu and wall times (sec),
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- as well as % of the total time and number of calls
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- routine cpu % wall % number of calls
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- xc:pot/=fourdp 5.856 6.4 5.857 6.4 17
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- 65 others 0.839 0.9 0.838 0.9
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- subtotal 6.695 7.3 6.695 7.3
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================================================================================
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Calculation completed.
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.Delivered 1 WARNINGs and 4 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 91.5 wall= 91.5
added
removed
tests/bigdft/Refs/t01.out
