mirror of https://github.com/abinit/abinit.git
670 lines
41 KiB
Plaintext
670 lines
41 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 19h06 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/tutorial_tbs_1-tbs_2-tbs_3-tbs_4/tbs_2.abi
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- output file -> tbs_2.abo
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- root for input files -> tbs_2i
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- root for output files -> tbs_2o
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Symmetries : space group Fd -3 m (#227); 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 = 7 lmnmax = 6
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lnmax = 6 mgfft = 24 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 8 mffmem = 1 mkmem = 64
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mpw = 535 nfft = 13824 nkpt = 64
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================================================================================
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P This job should need less than 9.739 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 4.182 Mbytes ; DEN or POT disk file : 0.107 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 1.0217000000E+01 1.0217000000E+01 1.0217000000E+01 Bohr
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amu 2.80855000E+01
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bs_freq_mesh 0.00000000E+00 2.20495952E-01 7.34986508E-04 Hartree
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bs_haydock_niter 200
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bs_haydock_tol 5.00000000E-02 0.00000000E+00
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bs_loband 2
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chksymbreak 0
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diemac 1.20000000E+01
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ecut 1.20000000E+01 Hartree
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ecuteps 2.00000000E+00 Hartree
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ecutwfn 1.20000000E+01 Hartree
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- fftalg 512
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gw_icutcoul 3
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irdscr 1
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irdwfk 1
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ixc -1012
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kpt 2.75000000E-02 5.25000000E-02 7.75000000E-02
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2.77500000E-01 5.25000000E-02 7.75000000E-02
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-4.72500000E-01 5.25000000E-02 7.75000000E-02
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-2.22500000E-01 5.25000000E-02 7.75000000E-02
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2.75000000E-02 3.02500000E-01 7.75000000E-02
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2.77500000E-01 3.02500000E-01 7.75000000E-02
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-4.72500000E-01 3.02500000E-01 7.75000000E-02
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-2.22500000E-01 3.02500000E-01 7.75000000E-02
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2.75000000E-02 -4.47500000E-01 7.75000000E-02
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2.77500000E-01 -4.47500000E-01 7.75000000E-02
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-4.72500000E-01 -4.47500000E-01 7.75000000E-02
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-2.22500000E-01 -4.47500000E-01 7.75000000E-02
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2.75000000E-02 -1.97500000E-01 7.75000000E-02
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2.77500000E-01 -1.97500000E-01 7.75000000E-02
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-4.72500000E-01 -1.97500000E-01 7.75000000E-02
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-2.22500000E-01 -1.97500000E-01 7.75000000E-02
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2.75000000E-02 5.25000000E-02 3.27500000E-01
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2.77500000E-01 5.25000000E-02 3.27500000E-01
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-4.72500000E-01 5.25000000E-02 3.27500000E-01
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-2.22500000E-01 5.25000000E-02 3.27500000E-01
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2.75000000E-02 3.02500000E-01 3.27500000E-01
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2.77500000E-01 3.02500000E-01 3.27500000E-01
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-4.72500000E-01 3.02500000E-01 3.27500000E-01
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-2.22500000E-01 3.02500000E-01 3.27500000E-01
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2.75000000E-02 -4.47500000E-01 3.27500000E-01
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2.77500000E-01 -4.47500000E-01 3.27500000E-01
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-4.72500000E-01 -4.47500000E-01 3.27500000E-01
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-2.22500000E-01 -4.47500000E-01 3.27500000E-01
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2.75000000E-02 -1.97500000E-01 3.27500000E-01
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2.77500000E-01 -1.97500000E-01 3.27500000E-01
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-4.72500000E-01 -1.97500000E-01 3.27500000E-01
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-2.22500000E-01 -1.97500000E-01 3.27500000E-01
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2.75000000E-02 5.25000000E-02 -4.22500000E-01
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2.77500000E-01 5.25000000E-02 -4.22500000E-01
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-4.72500000E-01 5.25000000E-02 -4.22500000E-01
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-2.22500000E-01 5.25000000E-02 -4.22500000E-01
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2.75000000E-02 3.02500000E-01 -4.22500000E-01
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2.77500000E-01 3.02500000E-01 -4.22500000E-01
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-4.72500000E-01 3.02500000E-01 -4.22500000E-01
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-2.22500000E-01 3.02500000E-01 -4.22500000E-01
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2.75000000E-02 -4.47500000E-01 -4.22500000E-01
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2.77500000E-01 -4.47500000E-01 -4.22500000E-01
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-4.72500000E-01 -4.47500000E-01 -4.22500000E-01
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-2.22500000E-01 -4.47500000E-01 -4.22500000E-01
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2.75000000E-02 -1.97500000E-01 -4.22500000E-01
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2.77500000E-01 -1.97500000E-01 -4.22500000E-01
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-4.72500000E-01 -1.97500000E-01 -4.22500000E-01
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-2.22500000E-01 -1.97500000E-01 -4.22500000E-01
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2.75000000E-02 5.25000000E-02 -1.72500000E-01
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2.77500000E-01 5.25000000E-02 -1.72500000E-01
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outvar_i_n : Printing only first 50 k-points.
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kptrlatt 4 0 0 0 4 0 0 0 4
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kptrlen 2.88980399E+01
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mbpt_sciss 2.93994603E-02 Hartree
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P mkmem 64
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natom 2
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nband 8
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ngfft 24 24 24
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nkpt 64
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npweps 27
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npwwfn 531
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nstep 50
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nsym 48
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ntypat 1
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occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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optdriver 99
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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 1.10000000E-01 2.10000000E-01 3.10000000E-01
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spgroup 227
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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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tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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typat 1 1
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wtk 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563
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outvars : Printing only first 50 k-points.
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xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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1.3516508850E+00 1.3516508850E+00 1.3516508850E+00
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xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.5542500000E+00 2.5542500000E+00 2.5542500000E+00
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xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
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zcut 5.51239881E-03 Hartree
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znucl 14.00000
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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: 2, nkpt: 64, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 535, }
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cutoff_energies: {ecut: 12.0, pawecutdg: -1.0, }
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electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
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meta: {optdriver: 99, bs_calctype: 1, bs_algorithm: 2, }
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...
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Exciton: Calculation of dielectric properties by solving the Bethe-Salpeter equation
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in frequency domain and reciprocal space on a transitions basis set.
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Based on a program developed by L. Reining, V. Olevano, F. Sottile,
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S. Albrecht, and G. Onida. Incorporated in ABINIT by M. Giantomassi.
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.Using double precision arithmetic ; gwpc = 8
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
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R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
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R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
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Unit cell volume ucvol= 2.6663072E+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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--- 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/Psdj_nc_sr_04_pw_std_psp8/Si.psp8
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Si.psp8
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- Si ONCVPSP-3.3.0 r_core= 1.60303 1.72197 1.91712
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- 14.00000 4.00000 171102 znucl, zion, pspdat
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8 -1012 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
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nproj 2 2 2
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extension_switch 1
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pspatm : epsatm= 6.67004110
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--- l ekb(1:nproj) -->
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0 5.565958 0.856966
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1 2.726111 0.629828
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2 -2.124804 -0.444604
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pspatm: atomic psp has been read and splines computed
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1.06720658E+02 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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==== K-mesh for the wavefunctions ====
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Number of points in the irreducible wedge : 64
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Reduced coordinates and weights :
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1) 2.75000000E-02 5.25000000E-02 7.75000000E-02 0.01563
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2) 2.77500000E-01 5.25000000E-02 7.75000000E-02 0.01563
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3) -4.72500000E-01 5.25000000E-02 7.75000000E-02 0.01563
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4) -2.22500000E-01 5.25000000E-02 7.75000000E-02 0.01563
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5) 2.75000000E-02 3.02500000E-01 7.75000000E-02 0.01563
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6) 2.77500000E-01 3.02500000E-01 7.75000000E-02 0.01563
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7) -4.72500000E-01 3.02500000E-01 7.75000000E-02 0.01563
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8) -2.22500000E-01 3.02500000E-01 7.75000000E-02 0.01563
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9) 2.75000000E-02 -4.47500000E-01 7.75000000E-02 0.01563
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10) 2.77500000E-01 -4.47500000E-01 7.75000000E-02 0.01563
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11) -4.72500000E-01 -4.47500000E-01 7.75000000E-02 0.01563
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12) -2.22500000E-01 -4.47500000E-01 7.75000000E-02 0.01563
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13) 2.75000000E-02 -1.97500000E-01 7.75000000E-02 0.01563
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14) 2.77500000E-01 -1.97500000E-01 7.75000000E-02 0.01563
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15) -4.72500000E-01 -1.97500000E-01 7.75000000E-02 0.01563
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16) -2.22500000E-01 -1.97500000E-01 7.75000000E-02 0.01563
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17) 2.75000000E-02 5.25000000E-02 3.27500000E-01 0.01563
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18) 2.77500000E-01 5.25000000E-02 3.27500000E-01 0.01563
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19) -4.72500000E-01 5.25000000E-02 3.27500000E-01 0.01563
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20) -2.22500000E-01 5.25000000E-02 3.27500000E-01 0.01563
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21) 2.75000000E-02 3.02500000E-01 3.27500000E-01 0.01563
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22) 2.77500000E-01 3.02500000E-01 3.27500000E-01 0.01563
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23) -4.72500000E-01 3.02500000E-01 3.27500000E-01 0.01563
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24) -2.22500000E-01 3.02500000E-01 3.27500000E-01 0.01563
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25) 2.75000000E-02 -4.47500000E-01 3.27500000E-01 0.01563
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26) 2.77500000E-01 -4.47500000E-01 3.27500000E-01 0.01563
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27) -4.72500000E-01 -4.47500000E-01 3.27500000E-01 0.01563
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28) -2.22500000E-01 -4.47500000E-01 3.27500000E-01 0.01563
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29) 2.75000000E-02 -1.97500000E-01 3.27500000E-01 0.01563
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30) 2.77500000E-01 -1.97500000E-01 3.27500000E-01 0.01563
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31) -4.72500000E-01 -1.97500000E-01 3.27500000E-01 0.01563
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32) -2.22500000E-01 -1.97500000E-01 3.27500000E-01 0.01563
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33) 2.75000000E-02 5.25000000E-02 -4.22500000E-01 0.01563
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34) 2.77500000E-01 5.25000000E-02 -4.22500000E-01 0.01563
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35) -4.72500000E-01 5.25000000E-02 -4.22500000E-01 0.01563
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36) -2.22500000E-01 5.25000000E-02 -4.22500000E-01 0.01563
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37) 2.75000000E-02 3.02500000E-01 -4.22500000E-01 0.01563
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38) 2.77500000E-01 3.02500000E-01 -4.22500000E-01 0.01563
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39) -4.72500000E-01 3.02500000E-01 -4.22500000E-01 0.01563
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40) -2.22500000E-01 3.02500000E-01 -4.22500000E-01 0.01563
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41) 2.75000000E-02 -4.47500000E-01 -4.22500000E-01 0.01563
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42) 2.77500000E-01 -4.47500000E-01 -4.22500000E-01 0.01563
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43) -4.72500000E-01 -4.47500000E-01 -4.22500000E-01 0.01563
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44) -2.22500000E-01 -4.47500000E-01 -4.22500000E-01 0.01563
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45) 2.75000000E-02 -1.97500000E-01 -4.22500000E-01 0.01563
|
|
46) 2.77500000E-01 -1.97500000E-01 -4.22500000E-01 0.01563
|
|
47) -4.72500000E-01 -1.97500000E-01 -4.22500000E-01 0.01563
|
|
48) -2.22500000E-01 -1.97500000E-01 -4.22500000E-01 0.01563
|
|
49) 2.75000000E-02 5.25000000E-02 -1.72500000E-01 0.01563
|
|
50) 2.77500000E-01 5.25000000E-02 -1.72500000E-01 0.01563
|
|
51) -4.72500000E-01 5.25000000E-02 -1.72500000E-01 0.01563
|
|
52) -2.22500000E-01 5.25000000E-02 -1.72500000E-01 0.01563
|
|
53) 2.75000000E-02 3.02500000E-01 -1.72500000E-01 0.01563
|
|
54) 2.77500000E-01 3.02500000E-01 -1.72500000E-01 0.01563
|
|
55) -4.72500000E-01 3.02500000E-01 -1.72500000E-01 0.01563
|
|
56) -2.22500000E-01 3.02500000E-01 -1.72500000E-01 0.01563
|
|
57) 2.75000000E-02 -4.47500000E-01 -1.72500000E-01 0.01563
|
|
58) 2.77500000E-01 -4.47500000E-01 -1.72500000E-01 0.01563
|
|
59) -4.72500000E-01 -4.47500000E-01 -1.72500000E-01 0.01563
|
|
60) -2.22500000E-01 -4.47500000E-01 -1.72500000E-01 0.01563
|
|
61) 2.75000000E-02 -1.97500000E-01 -1.72500000E-01 0.01563
|
|
62) 2.77500000E-01 -1.97500000E-01 -1.72500000E-01 0.01563
|
|
63) -4.72500000E-01 -1.97500000E-01 -1.72500000E-01 0.01563
|
|
64) -2.22500000E-01 -1.97500000E-01 -1.72500000E-01 0.01563
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 64 points in the full Brillouin Zone.
|
|
|
|
|
|
==== Q-mesh for the screening function ====
|
|
Number of points in the irreducible wedge : 8
|
|
Reduced coordinates and weights :
|
|
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.01563
|
|
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.12500
|
|
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.06250
|
|
4) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.09375
|
|
5) 5.00000000E-01 2.50000000E-01 0.00000000E+00 0.37500
|
|
6) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.18750
|
|
7) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.04688
|
|
8) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.09375
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 64 points in the full Brillouin Zone.
|
|
|
|
|
|
setmesh: FFT mesh size selected = 20x 20x 20
|
|
total number of points = 8000
|
|
|
|
==== Fundamental parameters for the solution of the Bethe-Salpeter equation: ====
|
|
Algorithm: Haydock technique.
|
|
Dimension of the v, W matrices, npweps = 27
|
|
Cutoff for the wavefunctions, npwwfn = 531
|
|
Number of k-points in the IBZ, nkibz = 64
|
|
Highest empty band included, nband = 8
|
|
=== Spin UP ===
|
|
Number of resonant transitions 768
|
|
Lowest occupied state 2
|
|
Highest occupied state 4
|
|
Lowest unoccupied state 5
|
|
Highest unoccupied state 8
|
|
Minimum frequency [eV] Emin = 0.00
|
|
Maximum frequency [eV] Emax = 6.00
|
|
Frequency step [eV] dE = 0.02
|
|
Lorentzian broadening [eV] eta = 0.15
|
|
RPA L0 with KS energies and KS wavefunctions
|
|
Scissors operator energy [eV] = 0.80
|
|
Local fields effects (v term) included
|
|
Excitonic effects (W term) included
|
|
Full W_GG' included
|
|
W is read from an external SCR file
|
|
Resonant-only calculation (Hermitian case)
|
|
|
|
|
|
Calculating epsilon_Macro(q-->0,w), along the following directions:
|
|
q = ( 0.938821 0.000000 0.000000) [r.l.u.]
|
|
q = ( 0.000000 0.938821 0.000000) [r.l.u.]
|
|
q = ( 0.000000 0.000000 0.938821) [r.l.u.]
|
|
q = ( 0.000000 0.813043 0.813043) [r.l.u.]
|
|
q = ( 0.813043 0.000000 0.813043) [r.l.u.]
|
|
q = ( 0.813043 0.813043 0.000000) [r.l.u.]
|
|
Number of electrons calculated from density = 8.0000; Expected = 8.0000
|
|
average of density, n = 0.030004
|
|
r_s = 1.9964
|
|
omega_plasma = 16.7088 [eV]
|
|
|
|
. Writing resonant excitonic Hamiltonian on file tbs_2o_BSR; file size= 0.00 [Gb].
|
|
Writing KS-RPA macroscopic dielectric function without local fields to file: tbs_2o_RPA_NLF_MDF
|
|
Writing GW-RPA macroscopic dielectric function without local fields to file: tbs_2o_GW_NLF_MDF
|
|
>>> Haydock algorithm converged twice within haydock_tol= 5.00E-02 after less than 100 iterations.
|
|
>>> Haydock algorithm converged twice within haydock_tol= 5.00E-02 after less than 100 iterations.
|
|
>>> Haydock algorithm converged twice within haydock_tol= 5.00E-02 after less than 100 iterations.
|
|
>>> Haydock algorithm converged twice within haydock_tol= 5.00E-02 after less than 100 iterations.
|
|
>>> Haydock algorithm converged twice within haydock_tol= 5.00E-02 after less than 100 iterations.
|
|
>>> Haydock algorithm converged twice within haydock_tol= 5.00E-02 after less than 100 iterations.
|
|
Writing EXC Macroscopic dielectric function to file: tbs_2o_EXC_MDF
|
|
|
|
Macroscopic dielectric function:
|
|
omega [eV] <KS_RPA_nlf> <GW_RPA_nlf> <BSE>
|
|
0.0000 17.5665 0.0000 14.5553 0.0000 16.3828 0.0000
|
|
0.0200 17.5670 0.0081 14.5556 0.0043 16.3832 0.0063
|
|
0.0400 17.5686 0.0162 14.5564 0.0086 16.3845 0.0126
|
|
0.0600 17.5713 0.0243 14.5579 0.0129 16.3866 0.0189
|
|
0.0800 17.5750 0.0325 14.5599 0.0171 16.3895 0.0252
|
|
0.1000 17.5799 0.0406 14.5624 0.0214 16.3933 0.0316
|
|
0.1200 17.5858 0.0488 14.5655 0.0257 16.3979 0.0379
|
|
0.1400 17.5928 0.0569 14.5692 0.0300 16.4033 0.0443
|
|
0.1600 17.6008 0.0651 14.5735 0.0344 16.4096 0.0506
|
|
0.1800 17.6100 0.0734 14.5784 0.0387 16.4167 0.0570
|
|
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 1.0217000000E+01 1.0217000000E+01 1.0217000000E+01 Bohr
|
|
amu 2.80855000E+01
|
|
bs_freq_mesh 0.00000000E+00 2.20495952E-01 7.34986508E-04 Hartree
|
|
bs_haydock_niter 200
|
|
bs_haydock_tol 5.00000000E-02 0.00000000E+00
|
|
bs_loband 2
|
|
chksymbreak 0
|
|
diemac 1.20000000E+01
|
|
ecut 1.20000000E+01 Hartree
|
|
ecuteps 2.00000000E+00 Hartree
|
|
ecutwfn 1.20000000E+01 Hartree
|
|
etotal 0.0000000000E+00
|
|
fcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
- fftalg 512
|
|
gw_icutcoul 3
|
|
irdscr 1
|
|
irdwfk 1
|
|
ixc -1012
|
|
kpt 2.75000000E-02 5.25000000E-02 7.75000000E-02
|
|
2.77500000E-01 5.25000000E-02 7.75000000E-02
|
|
-4.72500000E-01 5.25000000E-02 7.75000000E-02
|
|
-2.22500000E-01 5.25000000E-02 7.75000000E-02
|
|
2.75000000E-02 3.02500000E-01 7.75000000E-02
|
|
2.77500000E-01 3.02500000E-01 7.75000000E-02
|
|
-4.72500000E-01 3.02500000E-01 7.75000000E-02
|
|
-2.22500000E-01 3.02500000E-01 7.75000000E-02
|
|
2.75000000E-02 -4.47500000E-01 7.75000000E-02
|
|
2.77500000E-01 -4.47500000E-01 7.75000000E-02
|
|
-4.72500000E-01 -4.47500000E-01 7.75000000E-02
|
|
-2.22500000E-01 -4.47500000E-01 7.75000000E-02
|
|
2.75000000E-02 -1.97500000E-01 7.75000000E-02
|
|
2.77500000E-01 -1.97500000E-01 7.75000000E-02
|
|
-4.72500000E-01 -1.97500000E-01 7.75000000E-02
|
|
-2.22500000E-01 -1.97500000E-01 7.75000000E-02
|
|
2.75000000E-02 5.25000000E-02 3.27500000E-01
|
|
2.77500000E-01 5.25000000E-02 3.27500000E-01
|
|
-4.72500000E-01 5.25000000E-02 3.27500000E-01
|
|
-2.22500000E-01 5.25000000E-02 3.27500000E-01
|
|
2.75000000E-02 3.02500000E-01 3.27500000E-01
|
|
2.77500000E-01 3.02500000E-01 3.27500000E-01
|
|
-4.72500000E-01 3.02500000E-01 3.27500000E-01
|
|
-2.22500000E-01 3.02500000E-01 3.27500000E-01
|
|
2.75000000E-02 -4.47500000E-01 3.27500000E-01
|
|
2.77500000E-01 -4.47500000E-01 3.27500000E-01
|
|
-4.72500000E-01 -4.47500000E-01 3.27500000E-01
|
|
-2.22500000E-01 -4.47500000E-01 3.27500000E-01
|
|
2.75000000E-02 -1.97500000E-01 3.27500000E-01
|
|
2.77500000E-01 -1.97500000E-01 3.27500000E-01
|
|
-4.72500000E-01 -1.97500000E-01 3.27500000E-01
|
|
-2.22500000E-01 -1.97500000E-01 3.27500000E-01
|
|
2.75000000E-02 5.25000000E-02 -4.22500000E-01
|
|
2.77500000E-01 5.25000000E-02 -4.22500000E-01
|
|
-4.72500000E-01 5.25000000E-02 -4.22500000E-01
|
|
-2.22500000E-01 5.25000000E-02 -4.22500000E-01
|
|
2.75000000E-02 3.02500000E-01 -4.22500000E-01
|
|
2.77500000E-01 3.02500000E-01 -4.22500000E-01
|
|
-4.72500000E-01 3.02500000E-01 -4.22500000E-01
|
|
-2.22500000E-01 3.02500000E-01 -4.22500000E-01
|
|
2.75000000E-02 -4.47500000E-01 -4.22500000E-01
|
|
2.77500000E-01 -4.47500000E-01 -4.22500000E-01
|
|
-4.72500000E-01 -4.47500000E-01 -4.22500000E-01
|
|
-2.22500000E-01 -4.47500000E-01 -4.22500000E-01
|
|
2.75000000E-02 -1.97500000E-01 -4.22500000E-01
|
|
2.77500000E-01 -1.97500000E-01 -4.22500000E-01
|
|
-4.72500000E-01 -1.97500000E-01 -4.22500000E-01
|
|
-2.22500000E-01 -1.97500000E-01 -4.22500000E-01
|
|
2.75000000E-02 5.25000000E-02 -1.72500000E-01
|
|
2.77500000E-01 5.25000000E-02 -1.72500000E-01
|
|
outvar_i_n : Printing only first 50 k-points.
|
|
kptrlatt 4 0 0 0 4 0 0 0 4
|
|
kptrlen 2.88980399E+01
|
|
mbpt_sciss 2.93994603E-02 Hartree
|
|
P mkmem 64
|
|
natom 2
|
|
nband 8
|
|
ngfft 24 24 24
|
|
nkpt 64
|
|
npweps 27
|
|
npwwfn 531
|
|
nstep 50
|
|
nsym 48
|
|
ntypat 1
|
|
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
optdriver 99
|
|
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 1.10000000E-01 2.10000000E-01 3.10000000E-01
|
|
spgroup 227
|
|
strten 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
|
|
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
|
|
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
|
|
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
|
|
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
|
|
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
|
|
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
|
|
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
|
|
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
|
|
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
|
|
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
|
|
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
|
|
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
|
|
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
|
|
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
|
|
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
|
|
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
|
|
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
|
|
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
|
|
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
typat 1 1
|
|
wtk 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563
|
|
outvars : Printing only first 50 k-points.
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3516508850E+00 1.3516508850E+00 1.3516508850E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5542500000E+00 2.5542500000E+00 2.5542500000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
zcut 5.51239881E-03 Hartree
|
|
znucl 14.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
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] Optimized norm-conserving Vanderbilt pseudopotentials.
|
|
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
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- Comment: Some pseudopotential generated using the ONCVPSP code were used.
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
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-
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- [4] 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.
|
|
- 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.
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|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
|
|
-
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- [5] Recent developments in the ABINIT software package.
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|
- 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
|
|
-
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- Proc. 0 individual time (sec): cpu= 20.6 wall= 20.6
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================================================================================
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Calculation completed.
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.Delivered 2 WARNINGs and 13 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 20.6 wall= 20.6
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