mirror of https://github.com/abinit/abinit.git
384 lines
18 KiB
Plaintext
384 lines
18 KiB
Plaintext
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.Version 9.11.2 of ABINIT
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.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
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.Copyright (C) 1998-2025 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.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Sat 15 Jul 2023.
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- ( at 11h48 )
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- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/TestBot_MPI1/bigdft_t01/t01.abi
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- output file -> t01.abo
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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 for DATASET 1 (WVL).
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wvl_hgrid = 0.500 nwfshist = 0 wvl_crmult = 6.000 wvl_frmult = 10.000
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tl_radius = 0.000 tl_nprccg = 30
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natom = 2 ntypat = 1 nstates = 1 nsppol = 1
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================================================================================
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================================================================================
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--------------------------------------------------------------------------------
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------------- Echo of variables that govern the present computation ------------
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--------------------------------------------------------------------------------
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-
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- outvars: echo of selected default values
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- iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 0
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-
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- outvars: echo of global parameters not present in the input file
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- max_nthreads = 0
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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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amu 1.00794000E+00
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ecut 1.00000000E+01 Hartree
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- fftalg 312
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icoulomb 1
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iscf 0
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istwfk 1
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kptopt 0
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natom 2
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nband 1
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ngfft 20 20 20
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nkpt 1
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nscforder 14
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nstep 20
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nsym 1
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ntypat 1
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occ 2.000000
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optforces 0
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optstress 0
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prtden 0
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prteig 0
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prtwf 0
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spgroup 1
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toldfe 1.00000000E-06 Hartree
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typat 1 1
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usewvl 1
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wvl_nprccg 5
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xangst 1.5875316258E+00 1.8521202301E+00 1.8521202301E+00
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2.1167088344E+00 1.8521202301E+00 1.8521202301E+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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znucl 1.00000
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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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- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
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- --> not optimal distribution: autoparal keyword recommended in input file <--
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--- !DatasetInfo
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iteration_state: {dtset: 1, }
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dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 0, }
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cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
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electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
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meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 0, paral_kgb: 0, }
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...
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Exchange-correlation functional for the present dataset will be:
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LDA: new Teter (4/93) with spin-polarized option - ixc=1
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Citation for XC functional:
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S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
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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 /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Pspdir/PseudosGTH_pwteter/01h.pspgth
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- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Pspdir/PseudosGTH_pwteter/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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rloc= 0.2000000
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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= 0.0000000
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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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pspatm : COMMENT -
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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: nwvl coarse and fine are 19967 351
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================================================================================
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--- !BeginCycle
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iteration_state: {dtset: 1, }
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solver: {iscf: 0, nstep: 20, nline: 4, wfoptalg: 0, }
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tolerances: {toldfe: 1.00E-06, }
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...
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iter Etot(hartree) deltaE(h) grdnorm vres2
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ETOT 1 -1.0117319016825 -1.012E+00 2.873E-01 5.206E+01
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ETOT 2 -1.0764448306629 -6.471E-02 9.425E-02 4.187E+00
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ETOT 3 -1.0795529115596 -3.108E-03 2.295E-02 2.820E-01
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ETOT 4 -1.0797284287554 -1.755E-04 5.125E-03 1.336E-02
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ETOT 5 -1.0797388526340 -1.042E-05 1.358E-03 8.017E-04
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ETOT 6 -1.0797395168994 -6.643E-07 3.304E-04 4.985E-05
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ETOT 7 -1.0797395606563 -4.376E-08 8.952E-05 3.251E-06
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At SCF step 7, etot is converged :
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for the second time, diff in etot= 4.376E-08 < toldfe= 1.000E-06
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--- !ResultsGS
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iteration_state: {dtset: 1, }
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comment : Summary of ground state results
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lattice_vectors:
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- [ 17.0000000, 0.0000000, 0.0000000, ]
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- [ 0.0000000, 16.0000000, 0.0000000, ]
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- [ 0.0000000, 0.0000000, 16.0000000, ]
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lattice_lengths: [ 17.00000, 16.00000, 16.00000, ]
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lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
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lattice_volume: 4.3520000E+03
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convergence: {deltae: -4.376E-08, res2: 3.251E-06, residm: 8.952E-05, diffor: 0.000E+00, }
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etotal : -1.07973956E+00
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entropy : 0.00000000E+00
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fermie : 0.00000000E+00
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cartesian_stress_tensor: null
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pressure_GPa: null
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xred :
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- [ 4.7059E-01, 5.0000E-01, 5.0000E-01, H]
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- [ 5.2941E-01, 5.0000E-01, 5.0000E-01, H]
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cartesian_forces: null
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force_length_stats: {min: null, max: null, mean: null, }
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...
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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= 00.000E+00; max= 00.000E+00
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reduced coordinates (array xred) for 2 atoms
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0.470588235294 0.500000000000 0.500000000000
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0.529411764706 0.500000000000 0.500000000000
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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 4.23341766872000 4.23341766872000 4.23341766872000
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2 4.76259487731000 4.23341766872000 4.23341766872000
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length scales= 17.000000000000 16.000000000000 16.000000000000 bohr
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= 8.996012546030 8.466835337440 8.466835337440 angstroms
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Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= -0.00509
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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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-0.42078
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--- !EnergyTerms
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iteration_state : {dtset: 1, }
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comment : Components of total free energy in Hartree
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kinetic : 1.36142170763339E+00
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hartree : 1.46108813528214E+00
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xc : -7.25288303334697E-01
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'Ion-ion energy' : 1.00000000000000E+00
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psp_core : 0.00000000000000E+00
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local_psp : -4.17696110329399E+00
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non_local_psp : 0.00000000000000E+00
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total_energy : -1.07973956371316E+00
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...
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--- !EnergyTermsDC
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iteration_state : {dtset: 1, }
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comment : '"Double-counting" decomposition of free energy'
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band_energy : -8.41555015177591E-01
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'Ion-ion energy' : 1.00000000000000E+00
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psp_core : 0.00000000000000E+00
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xc_dc : -1.23817819182197E+00
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total_energy_dc : -1.07973320699956E+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 1.7000000000E+01 1.6000000000E+01 1.6000000000E+01 Bohr
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amu 1.00794000E+00
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ecut 1.00000000E+01 Hartree
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etotal -1.0797395607E+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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- fftalg 312
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icoulomb 1
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iscf 0
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istwfk 1
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kptopt 0
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natom 2
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nband 1
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ngfft 20 20 20
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nkpt 1
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nscforder 14
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nstep 20
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nsym 1
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ntypat 1
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occ 2.000000
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optforces 0
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optstress 0
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prtden 0
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prteig 0
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prtwf 0
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spgroup 1
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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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typat 1 1
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usewvl 1
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wvl_nprccg 5
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xangst 4.2334176687E+00 4.2334176687E+00 4.2334176687E+00
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4.7625948773E+00 4.2334176687E+00 4.2334176687E+00
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xcart 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00
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9.0000000000E+00 8.0000000000E+00 8.0000000000E+00
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xred 4.7058823529E-01 5.0000000000E-01 5.0000000000E-01
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5.2941176471E-01 5.0000000000E-01 5.0000000000E-01
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znucl 1.00000
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================================================================================
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The spacegroup number, the magnetic point group, and/or the number of symmetries
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have changed between the initial recognition based on the input file
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and a postprocessing based on the final acell, rprim, and xred.
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More details in the log file.
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- Timing analysis has been suppressed with timopt=0
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================================================================================
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Suggested references for the acknowledgment of ABINIT usage.
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The users of ABINIT have little formal obligations with respect to the ABINIT group
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(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
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However, it is common practice in the scientific literature,
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to acknowledge the efforts of people that have made the research possible.
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In this spirit, please find below suggested citations of work written by ABINIT developers,
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corresponding to implementations inside of ABINIT that you have used in the present run.
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Note also that it will be of great value to readers of publications presenting these results,
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to read papers enabling them to understand the theoretical formalism and details
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of the ABINIT implementation.
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For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
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-
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- [1] Daubechies wavelets as a basis set for density functional pseudopotential calculations.
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- L. Genovese, A. Neelov, S. Goedecker, T. Deutsch, S.A. Ghasemi, A. Willand, D. Caliste, O. Zilberberg, M. Rayson, A. Bergman et R. Schneider,
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- J. Chem. Phys. 129, 014109 (2008).
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- Comment: to be cited in case BigDFT project is used, i.e. usewvl=1.
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#genovese2008
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-
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- [2] The Abinit project: Impact, environment and recent developments.
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- Computer Phys. Comm. 248, 107042 (2020).
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- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
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- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
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- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
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- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
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- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
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- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
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- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
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- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
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- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
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- Comment: the fifth generic paper describing the ABINIT project.
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- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
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- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
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- The licence allows the authors to put it on the Web.
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
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-
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- [3] ABINIT: Overview, and focus on selected capabilities
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- J. Chem. Phys. 152, 124102 (2020).
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- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
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- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
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- G.Brunin, D.Caliste, M.Cote,
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- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
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- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
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- A.Martin,
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- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
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- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
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- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
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- Comment: a global overview of ABINIT, with focus on selected capabilities .
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- Note that a version of this paper, that is not formatted for J. Chem. Phys
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- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
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- The licence allows the authors to put it on the Web.
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
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-
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- [4] Recent developments in the ABINIT software package.
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- Computer Phys. Comm. 205, 106 (2016).
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- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
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- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
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- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
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- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
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- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
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- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
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- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
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- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
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- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
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- B.Xu, A.Zhou, J.W.Zwanziger.
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- Comment: the fourth generic paper describing the ABINIT project.
|
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- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
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- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
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- The licence allows the authors to put it on the Web.
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
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-
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- And optionally:
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-
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- [5] ABINIT: First-principles approach of materials and nanosystem properties.
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- Computer Phys. Comm. 180, 2582-2615 (2009).
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- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
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- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
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- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
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- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
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- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
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- Comment: the third generic paper describing the ABINIT project.
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- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
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- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
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- The licence allows the authors to put it on the Web.
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
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-
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- Proc. 0 individual time (sec): cpu= 2.6 wall= 2.6
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================================================================================
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Calculation completed.
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.Delivered 9 WARNINGs and 8 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 2.6 wall= 2.6
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