mirror of https://github.com/abinit/abinit.git
796 lines
47 KiB
Plaintext
796 lines
47 KiB
Plaintext
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.Version 10.1.4.5 of ABINIT, released Sep 2024.
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.(MPI version, prepared for a x86_64_linux_gnu13.2 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 : Fri 13 Sep 2024.
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- ( at 19h02 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/psml_t14/t14.abi
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- output file -> t14.abo
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- root for input files -> t14i
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- root for output files -> t14o
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- inpspheads : Reading pseudopotential header in XML form from
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- /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/79_Au_atom.psml
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- psxml2ab: ps_Number_of_Projectors not relativistic 0
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- psxml2ab: ps_Number_of_Projectors scalar relativistic 4
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- psxml2ab: ps_Projector_L 0
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- psxml2ab: ps_Projector_Ekb 0.1432475359E+01
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- psxml2ab: ps_Projector_L 1
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- psxml2ab: ps_Projector_Ekb 0.8273461008E+00
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- psxml2ab: ps_Projector_L 2
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- psxml2ab: ps_Projector_Ekb -0.3174442400E+01
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- psxml2ab: ps_Projector_L 3
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- psxml2ab: ps_Projector_Ekb -0.1038935370E+01
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- psxml2ab: ps_Number_of_Projectors SOC 0
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- psxml2ab: Atomic Label: Au
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- psxml2ab: Atomic Number: 79.00000
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- psxml2ab: Valence charge: 11.00000
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- psxml2ab: Pseudopotential generator code : ATM4.2.6
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- psxml2ab: Date of pseudopotential generation: 0
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- psxml2ab: Pseudopotential flavor: Troullier-Martins
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- psxml2ab: Exchange-correlation functional 1 : XC_LDA_X ( 1)
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- psxml2ab: Exchange-correlation functional 2 : XC_LDA_C_PZ ( 9)
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- psxml2ab: Relativistically generated pseudopotential (not necessarily SOC!): dirac
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- psxml2ab: Spin-polarized pseudopotential: no
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- psxml2ab: No core corrections.
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Symmetries : space group Fm -3 m (#225); Bravais cF (face-center cubic)
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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 = 5 lmnmax = 4
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lnmax = 4 mgfft = 18 mpssoang = 4 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
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occopt = 3 xclevel = 1
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- mband = 10 mffmem = 1 mkmem = 110
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mpw = 202 nfft = 5832 nkpt = 110
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================================================================================
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P This job should need less than 6.557 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 3.393 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
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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 =512 , 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 7.7100826222E+00 7.7100826222E+00 7.7100826222E+00 Bohr
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amu 1.96966540E+02
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dilatmx 1.10000000E+00
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ecut 8.97000000E+00 Hartree
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ecutsm 5.00000000E-01 Hartree
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- fftalg 512
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iatfix 1
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iscf 5
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ixc -1009
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kpt -5.00000000E-02 -1.00000000E-01 0.00000000E+00
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-5.00000000E-02 -2.00000000E-01 0.00000000E+00
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-1.00000000E-01 -1.50000000E-01 0.00000000E+00
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-5.00000000E-02 -1.50000000E-01 5.00000000E-02
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-5.00000000E-02 -3.00000000E-01 0.00000000E+00
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-1.00000000E-01 -2.50000000E-01 0.00000000E+00
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-5.00000000E-02 -2.50000000E-01 5.00000000E-02
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-1.50000000E-01 -2.00000000E-01 0.00000000E+00
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-1.00000000E-01 -2.00000000E-01 5.00000000E-02
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-5.00000000E-02 -2.00000000E-01 1.00000000E-01
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-5.00000000E-02 -4.00000000E-01 0.00000000E+00
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-1.00000000E-01 -3.50000000E-01 0.00000000E+00
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-5.00000000E-02 -3.50000000E-01 5.00000000E-02
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-1.50000000E-01 -3.00000000E-01 0.00000000E+00
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-1.00000000E-01 -3.00000000E-01 5.00000000E-02
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-5.00000000E-02 -3.00000000E-01 1.00000000E-01
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-2.00000000E-01 -2.50000000E-01 0.00000000E+00
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-1.50000000E-01 -2.50000000E-01 5.00000000E-02
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-1.00000000E-01 -2.50000000E-01 1.00000000E-01
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-5.00000000E-02 -2.50000000E-01 1.50000000E-01
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-5.00000000E-02 5.00000000E-01 0.00000000E+00
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-1.00000000E-01 -4.50000000E-01 0.00000000E+00
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-5.00000000E-02 -4.50000000E-01 5.00000000E-02
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-1.50000000E-01 -4.00000000E-01 0.00000000E+00
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-1.00000000E-01 -4.00000000E-01 5.00000000E-02
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-5.00000000E-02 -4.00000000E-01 1.00000000E-01
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-2.00000000E-01 -3.50000000E-01 0.00000000E+00
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-1.50000000E-01 -3.50000000E-01 5.00000000E-02
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-1.00000000E-01 -3.50000000E-01 1.00000000E-01
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-5.00000000E-02 -3.50000000E-01 1.50000000E-01
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-2.50000000E-01 -3.00000000E-01 0.00000000E+00
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-2.00000000E-01 -3.00000000E-01 5.00000000E-02
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-1.50000000E-01 -3.00000000E-01 1.00000000E-01
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-1.00000000E-01 -3.00000000E-01 1.50000000E-01
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-5.00000000E-02 -3.00000000E-01 2.00000000E-01
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-5.00000000E-02 4.00000000E-01 0.00000000E+00
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-1.00000000E-01 4.50000000E-01 0.00000000E+00
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-1.50000000E-01 5.00000000E-01 0.00000000E+00
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-1.00000000E-01 5.00000000E-01 5.00000000E-02
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-2.00000000E-01 -4.50000000E-01 0.00000000E+00
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-1.50000000E-01 -4.50000000E-01 5.00000000E-02
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-1.00000000E-01 -4.50000000E-01 1.00000000E-01
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-5.00000000E-02 -4.50000000E-01 1.50000000E-01
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-2.50000000E-01 -4.00000000E-01 0.00000000E+00
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-2.00000000E-01 -4.00000000E-01 5.00000000E-02
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-1.50000000E-01 -4.00000000E-01 1.00000000E-01
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-1.00000000E-01 -4.00000000E-01 1.50000000E-01
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-5.00000000E-02 -4.00000000E-01 2.00000000E-01
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-3.00000000E-01 -3.50000000E-01 0.00000000E+00
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-2.50000000E-01 -3.50000000E-01 5.00000000E-02
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outvar_i_n : Printing only first 50 k-points.
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kptrlatt 10 -10 10 -10 10 10 -10 -10 10
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kptrlen 7.71008262E+01
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P mkmem 110
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natfix 1
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natom 1
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nband 10
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ngfft 18 18 18
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nkpt 110
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nsym 48
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ntime 0
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ntypat 1
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occ 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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prtocc : prtvol=0, do not print more k-points.
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occopt 3
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prtden 0
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rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
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5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
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5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
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shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
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spgroup 225
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symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
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-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
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0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
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-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
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0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
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1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
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-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
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0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
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1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
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0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
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1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
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0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
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-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
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1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
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0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
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-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
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0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
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1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
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0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
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-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
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toldfe 1.00000000E-06 Hartree
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tolmxf 1.00000000E-05
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typat 1
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wtk 0.00600 0.00600 0.00600 0.01200 0.00600 0.00600
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0.01200 0.00600 0.01200 0.01200 0.00600 0.00600
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0.01200 0.00600 0.01200 0.01200 0.00600 0.01200
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0.01200 0.01200 0.00600 0.00600 0.01200 0.00600
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0.01200 0.01200 0.00600 0.01200 0.01200 0.01200
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0.00600 0.01200 0.01200 0.01200 0.01200 0.00600
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0.00600 0.00600 0.01200 0.00600 0.01200 0.01200
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0.01200 0.00600 0.01200 0.01200 0.01200 0.01200
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0.00600 0.01200
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outvars : Printing only first 50 k-points.
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znucl 79.00000
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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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--- !DatasetInfo
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iteration_state: {dtset: 1, }
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dimensions: {natom: 1, nkpt: 110, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 202, }
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cutoff_energies: {ecut: 9.0, pawecutdg: -1.0, }
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electrons: {nelect: 1.10000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.00000000E-02, }
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meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 5, paral_kgb: 0, }
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...
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 0.0000000 3.8550413 3.8550413 G(1)= -0.1297003 0.1297003 0.1297003
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R(2)= 3.8550413 0.0000000 3.8550413 G(2)= 0.1297003 -0.1297003 0.1297003
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R(3)= 3.8550413 3.8550413 0.0000000 G(3)= 0.1297003 0.1297003 -0.1297003
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Unit cell volume ucvol= 1.1458219E+02 bohr^3
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Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
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ecut(hartree)= 10.854 => boxcut(ratio)= 2.23311
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getcut : COMMENT -
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Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
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is sufficient for exact treatment of convolution.
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Such a large boxcut is a waste : you could raise ecut
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e.g. ecut= 13.531293 Hartrees makes boxcut=2
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--- Pseudopotential description ------------------------------------------------
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- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/79_Au_atom.psml
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/79_Au_atom.psml
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- Au ATM4.2.6
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- 79.00000 11.00000 0 znucl, zion, pspdat
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9 -1009 3 -1 -1 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
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nproj 1 1 1 1
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psp9in : mmax, amesh, rad(mmax) = 600 1.000000E-02 5.990000E+00
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pspatm : epsatm= 56.33759577
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--- l ekb(1:nproj) -->
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0 1.432475
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1 0.827346
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2 -3.174442
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3 -1.038935
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pspatm: atomic psp has been read and splines computed
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|
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6.19713554E+02 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 195.636 195.592
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 5, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -31.893034270419 -3.189E+01 1.710E-02 1.605E+02
|
|
ETOT 2 -32.043385607382 -1.504E-01 4.676E-03 2.945E+01
|
|
ETOT 3 -32.076108082754 -3.272E-02 1.337E-03 3.784E-01
|
|
ETOT 4 -32.076200628835 -9.255E-05 1.886E-04 9.442E-03
|
|
ETOT 5 -32.076207381124 -6.752E-06 1.103E-04 3.087E-03
|
|
ETOT 6 -32.076207801922 -4.208E-07 1.865E-05 2.260E-05
|
|
ETOT 7 -32.076207823457 -2.154E-08 9.826E-06 6.455E-07
|
|
|
|
At SCF step 7, etot is converged :
|
|
for the second time, diff in etot= 2.154E-08 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 7.02464269E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 7.02464269E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 7.02464269E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.8550413, 3.8550413, ]
|
|
- [ 3.8550413, 0.0000000, 3.8550413, ]
|
|
- [ 3.8550413, 3.8550413, 0.0000000, ]
|
|
lattice_lengths: [ 5.45185, 5.45185, 5.45185, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.1458219E+02
|
|
convergence: {deltae: -2.154E-08, res2: 6.455E-07, residm: 9.826E-06, diffor: null, }
|
|
etotal : -3.20762078E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.39176830E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 7.02464269E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 7.02464269E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 7.02464269E-04, ]
|
|
pressure_GPa: -2.0667E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Au]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 7.60608806
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 13.797E-09; max= 98.255E-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= 7.710082622173 7.710082622173 7.710082622173 bohr
|
|
= 4.080000000000 4.080000000000 4.080000000000 angstroms
|
|
prteigrs : about to open file t14o_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.13918 Average Vxc (hartree)= -0.46816
|
|
Eigenvalues (hartree) for nkpt= 110 k points:
|
|
kpt# 1, nband= 10, wtk= 0.00600, kpt= -0.0500 -0.1000 0.0000 (reduced coord)
|
|
-0.26022 -0.06628 -0.05350 -0.04702 0.00886 0.04526 0.65713 0.71842
|
|
0.76678 0.77960
|
|
occupation numbers for kpt# 1
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 1.99983 0.00000 0.00000
|
|
0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.10013321744821E+01
|
|
hartree : 2.81067157921718E+00
|
|
xc : -5.09620723626411E+00
|
|
Ewald energy : -3.59768071338375E+01
|
|
psp_core : 5.40846333359106E+00
|
|
local_psp : -8.06335421940300E+00
|
|
non_local_psp : -1.21567048065252E+01
|
|
internal : -3.20726063087394E+01
|
|
'-kT*entropy' : -3.60151471714845E-03
|
|
total_energy : -3.20762078234566E+01
|
|
total_energy_eV : -8.72838003857212E+02
|
|
band_energy : -2.65167794269318E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 7.02464269E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 7.02464269E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 7.02464269E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -2.0667E+01 GPa]
|
|
- sigma(1 1)= 2.06672089E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 2.06672089E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 2.06672089E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 7.7100826222E+00 7.7100826222E+00 7.7100826222E+00 Bohr
|
|
amu 1.96966540E+02
|
|
dilatmx 1.10000000E+00
|
|
ecut 8.97000000E+00 Hartree
|
|
ecutsm 5.00000000E-01 Hartree
|
|
etotal -3.2076207823E+01
|
|
fcart -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
- fftalg 512
|
|
iatfix 1
|
|
iscf 5
|
|
ixc -1009
|
|
kpt -5.00000000E-02 -1.00000000E-01 0.00000000E+00
|
|
-5.00000000E-02 -2.00000000E-01 0.00000000E+00
|
|
-1.00000000E-01 -1.50000000E-01 0.00000000E+00
|
|
-5.00000000E-02 -1.50000000E-01 5.00000000E-02
|
|
-5.00000000E-02 -3.00000000E-01 0.00000000E+00
|
|
-1.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-5.00000000E-02 -2.50000000E-01 5.00000000E-02
|
|
-1.50000000E-01 -2.00000000E-01 0.00000000E+00
|
|
-1.00000000E-01 -2.00000000E-01 5.00000000E-02
|
|
-5.00000000E-02 -2.00000000E-01 1.00000000E-01
|
|
-5.00000000E-02 -4.00000000E-01 0.00000000E+00
|
|
-1.00000000E-01 -3.50000000E-01 0.00000000E+00
|
|
-5.00000000E-02 -3.50000000E-01 5.00000000E-02
|
|
-1.50000000E-01 -3.00000000E-01 0.00000000E+00
|
|
-1.00000000E-01 -3.00000000E-01 5.00000000E-02
|
|
-5.00000000E-02 -3.00000000E-01 1.00000000E-01
|
|
-2.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-1.50000000E-01 -2.50000000E-01 5.00000000E-02
|
|
-1.00000000E-01 -2.50000000E-01 1.00000000E-01
|
|
-5.00000000E-02 -2.50000000E-01 1.50000000E-01
|
|
-5.00000000E-02 5.00000000E-01 0.00000000E+00
|
|
-1.00000000E-01 -4.50000000E-01 0.00000000E+00
|
|
-5.00000000E-02 -4.50000000E-01 5.00000000E-02
|
|
-1.50000000E-01 -4.00000000E-01 0.00000000E+00
|
|
-1.00000000E-01 -4.00000000E-01 5.00000000E-02
|
|
-5.00000000E-02 -4.00000000E-01 1.00000000E-01
|
|
-2.00000000E-01 -3.50000000E-01 0.00000000E+00
|
|
-1.50000000E-01 -3.50000000E-01 5.00000000E-02
|
|
-1.00000000E-01 -3.50000000E-01 1.00000000E-01
|
|
-5.00000000E-02 -3.50000000E-01 1.50000000E-01
|
|
-2.50000000E-01 -3.00000000E-01 0.00000000E+00
|
|
-2.00000000E-01 -3.00000000E-01 5.00000000E-02
|
|
-1.50000000E-01 -3.00000000E-01 1.00000000E-01
|
|
-1.00000000E-01 -3.00000000E-01 1.50000000E-01
|
|
-5.00000000E-02 -3.00000000E-01 2.00000000E-01
|
|
-5.00000000E-02 4.00000000E-01 0.00000000E+00
|
|
-1.00000000E-01 4.50000000E-01 0.00000000E+00
|
|
-1.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
-1.00000000E-01 5.00000000E-01 5.00000000E-02
|
|
-2.00000000E-01 -4.50000000E-01 0.00000000E+00
|
|
-1.50000000E-01 -4.50000000E-01 5.00000000E-02
|
|
-1.00000000E-01 -4.50000000E-01 1.00000000E-01
|
|
-5.00000000E-02 -4.50000000E-01 1.50000000E-01
|
|
-2.50000000E-01 -4.00000000E-01 0.00000000E+00
|
|
-2.00000000E-01 -4.00000000E-01 5.00000000E-02
|
|
-1.50000000E-01 -4.00000000E-01 1.00000000E-01
|
|
-1.00000000E-01 -4.00000000E-01 1.50000000E-01
|
|
-5.00000000E-02 -4.00000000E-01 2.00000000E-01
|
|
-3.00000000E-01 -3.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -3.50000000E-01 5.00000000E-02
|
|
outvar_i_n : Printing only first 50 k-points.
|
|
kptrlatt 10 -10 10 -10 10 10 -10 -10 10
|
|
kptrlen 7.71008262E+01
|
|
P mkmem 110
|
|
natfix 1
|
|
natom 1
|
|
nband 10
|
|
ngfft 18 18 18
|
|
nkpt 110
|
|
nsym 48
|
|
ntime 0
|
|
ntypat 1
|
|
occ 2.000000 2.000000 2.000000 2.000000 1.999996 1.999833
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 1.999998 1.999988
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 1.999998 1.999822
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 1.999999 1.999917
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 1.999975 1.999735
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 1.999995 1.999903
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 1.999995 1.999773
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 1.999999 1.999748
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 1.999998 1.999735
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 1.999999 1.999219
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.999999 1.998388 1.997913
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 1.999855 1.998425
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 1.999667 1.997267
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 1.999977 1.999097
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 1.999972 1.998430
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 1.999977 1.996096
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.999999 1.999997 1.999370
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.999999 1.999995 1.999087
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 1.999997 1.997329
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 1.999995 1.990189
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.999810 1.965788 1.866769
|
|
0.000268 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.999999 1.995875 1.917087
|
|
0.000002 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.999989 1.993342 1.561050
|
|
0.000064 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 1.997709 1.997623
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 1.998696 1.967075
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.999999 1.998001 1.273515
|
|
0.000001 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.999997 1.999771 1.995592
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.999999 1.999638 1.993692
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 1.999763 1.940523
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 1.999734 1.196158
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.999979 1.999970 1.997902
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.999989 1.999954 1.996664
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.999998 1.999980 1.993461
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.999999 1.999978 1.926488
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.999999 1.999946 1.065628
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.999994 1.998463 1.991340
|
|
0.000003 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.999980 1.986958 0.839542
|
|
0.000448 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.999999 1.987091 0.307851
|
|
0.000051 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.999995 1.982377 0.132505
|
|
0.000498 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.999999 1.992674 1.693326
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 1.993373 0.815139
|
|
0.000001 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 1.991732 0.092178
|
|
0.000022 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.999999 1.990793 0.016935
|
|
0.000239 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.999965 1.993166 1.992853
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.999994 1.997140 1.891255
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.999999 1.998090 1.013121
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.999999 1.998043 0.137832
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.999999 1.997309 0.046318
|
|
0.000001 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 1.999999 1.999581 1.999245 1.994408
|
|
0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.999880 1.999188 1.989874
|
|
0.000000 0.000000 0.000000 0.000000
|
|
prtocc : prtvol=0, do not print more k-points.
|
|
occopt 3
|
|
prtden 0
|
|
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 225
|
|
strten 7.0246426941E-04 7.0246426941E-04 7.0246426941E-04
|
|
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
|
|
toldfe 1.00000000E-06 Hartree
|
|
tolmxf 1.00000000E-05
|
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typat 1
|
|
wtk 0.00600 0.00600 0.00600 0.01200 0.00600 0.00600
|
|
0.01200 0.00600 0.01200 0.01200 0.00600 0.00600
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|
0.01200 0.00600 0.01200 0.01200 0.00600 0.01200
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|
0.01200 0.01200 0.00600 0.00600 0.01200 0.00600
|
|
0.01200 0.01200 0.00600 0.01200 0.01200 0.01200
|
|
0.00600 0.01200 0.01200 0.01200 0.01200 0.00600
|
|
0.00600 0.00600 0.01200 0.00600 0.01200 0.01200
|
|
0.01200 0.00600 0.01200 0.01200 0.01200 0.01200
|
|
0.00600 0.01200
|
|
outvars : Printing only first 50 k-points.
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znucl 79.00000
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|
================================================================================
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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.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] Libxc: A library of exchange and correlation functionals for density functional theory.
|
|
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
|
|
- Comment: to be cited when LibXC is used (negative value of ixc)
|
|
- Strong suggestion to cite this paper.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
|
|
-
|
|
- [2] The Abinit project: Impact, environment and recent developments.
|
|
- Computer Phys. Comm. 248, 107042 (2020).
|
|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
|
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
|
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
|
|
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
|
|
-
|
|
- [3] ABINIT: Overview, and focus on selected capabilities
|
|
- J. Chem. Phys. 152, 124102 (2020).
|
|
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
|
|
- G.Brunin, D.Caliste, M.Cote,
|
|
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
|
|
- A.Martin,
|
|
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
|
|
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
|
|
- Comment: a global overview of ABINIT, with focus on selected capabilities .
|
|
- Note that a version of this paper, that is not formatted for J. Chem. Phys
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
|
|
-
|
|
- [4] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
|
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
|
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
|
- B.Xu, A.Zhou, J.W.Zwanziger.
|
|
- Comment: the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
|
|
- And optionally:
|
|
-
|
|
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
|
|
- Computer Phys. Comm. 180, 2582-2615 (2009).
|
|
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
|
|
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
|
|
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
|
|
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
|
|
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
|
|
- Comment: the third generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 5.5 wall= 5.6
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 1 WARNINGs and 4 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 5.5 wall= 5.6
|