mirror of https://github.com/abinit/abinit.git
560 lines
33 KiB
Plaintext
560 lines
33 KiB
Plaintext
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.Version 6.8.1 of ABINIT
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.(MPI version, prepared for a x86_64_linux_gnu4.4 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 : Thu 23 Jun 2011.
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- ( at 13h57 )
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- input file -> /home/waroquiers/devel/6.8.1-private/build/../tests/libxc/Input/t16.in
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- output file -> t16.out
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- root for input files -> t16i
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- root for output files -> t16o
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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 xclevel = 2
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lmnmax = 3 lnmax = 3 mband = 16 mffmem = 1
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P mgfft = 16 mkmem = 3 mpssoang= 3 mpw = 190
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mqgrid = 3001 natom = 2 nfft = 4096 nkpt = 3
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nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 48 n1xccc = 0 ntypat = 1 occopt = 1
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================================================================================
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P This job should need less than 1.876 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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WF disk file : 0.141 Mbytes ; DEN or POT disk file : 0.033 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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- accesswff0 = 0 , fftalg0 =112 , 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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- nproc = 1
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-
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-outvars: echo values of preprocessed input variables --------
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acell 1.0262554600E+01 1.0262554600E+01 1.0262554600E+01 Bohr
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amu 2.80855000E+01
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bdgw 1 14 1 14 1 14
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diemac 1.20000000E+01
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ecut 5.99747930E+00 Hartree
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ecutsigx 3.74842456E+00 Hartree
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ecutwfn 5.99747930E+00 Hartree
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ecutsm 5.00000000E-01 Hartree
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enunit 1
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gwcalctyp 29
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inclvkb 2
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irdkss 1
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irdscr 1
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istwfk 1 1 1
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ixc -208012
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kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 5.00000000E-01 0.00000000E+00
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kptgw 0.00000000E+00 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 5.00000000E-01 0.00000000E+00
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kptrlen 1.45134439E+01
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kptrlatt 2 0 0 0 2 0 0 0 2
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P mkmem 3
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natom 2
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nband 16
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ngfft 16 16 16
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nkptgw 3
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nkpt 3
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npwsigx 113
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npwwfn 181
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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 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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optdriver 4
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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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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 0.0000000 0.0000000 0.0000000
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0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
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0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
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0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
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0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
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0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
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0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
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0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
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0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
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0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
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0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
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0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
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0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
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typat 1 1
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usekden 1
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wtk 0.12500 0.50000 0.37500
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xangst -6.7883874953E-01 -6.7883874953E-01 -6.7883874953E-01
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6.7883874953E-01 6.7883874953E-01 6.7883874953E-01
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xcart -1.2828193250E+00 -1.2828193250E+00 -1.2828193250E+00
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1.2828193250E+00 1.2828193250E+00 1.2828193250E+00
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xred -1.2500000000E-01 -1.2500000000E-01 -1.2500000000E-01
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1.2500000000E-01 1.2500000000E-01 1.2500000000E-01
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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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SIGMA: Calculation of the GW corrections
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Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
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Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
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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 5.1312773 5.1312773 G(1)= -0.0974416 0.0974416 0.0974416
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R(2)= 5.1312773 0.0000000 5.1312773 G(2)= 0.0974416 -0.0974416 0.0974416
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R(3)= 5.1312773 5.1312773 0.0000000 G(3)= 0.0974416 0.0974416 -0.0974416
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Unit cell volume ucvol= 2.7021313E+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/waroquiers/devel/6.8.1-private/build/../tests/Pspdir/14si.bj_noNLCC.psp
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- pspatm: opening atomic psp file /home/waroquiers/devel/6.8.1-private/build/../tests/Pspdir/14si.bj_noNLCC.psp
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- Si APE 1.x : Troullier-Martins scheme, , llocal= 2
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- 14.00000 4.00000 20110507 znucl, zion, pspdat
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6 0 2 2 2400 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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1.007785 amesh (Hamman grid)
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pspatm : epsatm= -3.47502210
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--- l ekb(1:nproj) -->
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0 4.763149
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1 2.580046
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pspatm: atomic psp has been read and splines computed
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-5.56003536E+01 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 : 3
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Reduced coordinates and weights :
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1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
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2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
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3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
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Together with 48 symmetry operations and time-reversal symmetry
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yields 8 points in the full Brillouin Zone.
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==== Q-mesh for screening function ====
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Number of points in the irreducible wedge : 3
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Reduced coordinates and weights :
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1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
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2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
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3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
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Together with 48 symmetry operations and time-reversal symmetry
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yields 8 points in the full Brillouin Zone.
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setmesh: FFT mesh size selected = 18x 18x 18
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total number of points = 5832
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k eigenvalues [eV]
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1 -4.85 6.66 6.66 6.66 10.01 10.01 10.01 11.62 15.04 15.04
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15.54 18.88 18.88 18.88 23.24 31.68
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2 -2.51 0.10 5.55 5.55 9.22 10.76 10.76 15.43 17.94 17.94
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18.84 18.84 18.84 20.85 27.20 27.62
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3 -0.74 -0.74 3.99 3.99 8.20 8.20 18.00 18.00 18.09 18.09
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19.90 19.90 20.68 20.68 26.92 26.92
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test on the normalization of the wavefunctions
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min sum_G |a(n,k,G)| = 0.998245
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max sum_G |a(n,k,G)| = 1.000000
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test on the orthogonalization of the wavefunctions (NB: this is not invariant for degenerate states)
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- min sum_G a(n,k,G)a(n",k,G) = 0.000000
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- max sum_G a(n,k,G)a(n",k,G) = 0.001078
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Number of electrons calculated from density = 7.9986; Expected = 8.0000
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average of density, n = 0.029601
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r_s = 2.0054
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omega_plasma = 16.5962 [eV]
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rdqps: reading QP wavefunctions of the previous step
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looking for file t16i_QPS
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file not found, 1st iteration initialized with KS eigenelements
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Number of electrons calculated from density = 7.9986; Expected = 8.0000
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average of density, n = 0.029601
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r_s = 2.0054
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omega_plasma = 16.5962 [eV]
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--------------------------------------------------------------------------------
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QP results after the unitary transformation in the KS subspace:
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Number of electrons = 7.9986
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QP Band energy [Ha] = 6.37847300006280E-01
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QP Hartree energy [Ha] = 6.74769016308352E-01
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--------------------------------------------------------------------------------
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=== KS Band Gaps ===
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>>>> For spin 1
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Minimum optical gap = 3.3530 [eV], located at k-point : 0.0000 0.0000 0.0000
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Fundamental gap = 1.5444 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
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Bottom of conduction at : 0.5000 0.5000 0.0000
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SIGMA fundamental parameters:
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MODEL GW without PLASMON POLE MODEL
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number of plane-waves for SigmaX 113
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number of plane-waves for SigmaC and W 15
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number of plane-waves for wavefunctions 181
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number of bands 16
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number of independent spin polarizations 1
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number of spinorial components 1
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number of k-points in IBZ 3
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number of q-points in IBZ 3
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number of symmetry operations 48
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number of k-points in BZ 8
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number of q-points in BZ 8
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number of frequencies for dSigma/dE 1
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frequency step for dSigma/dE [eV] 0.00
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number of omega for Sigma on real axis 0
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max omega for Sigma on real axis [eV] 0.00
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zcut for avoiding poles [eV] 0.10
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EPSILON^-1 parameters (SCR file):
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dimension of the eps^-1 matrix on file 15
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dimension of the eps^-1 matrix used 15
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number of plane-waves for wavefunctions 181
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number of bands 12
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number of q-points in IBZ 3
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number of frequencies 17
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number of real frequencies 13
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number of imag frequencies 4
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matrix elements of self-energy operator (all in [eV])
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Self-Consistent on Energies and Wavefunctions
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k = 0.000 0.000 0.000
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Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
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1 -4.847 -10.718 -4.847 5.870 -16.392 6.613 1.000 0.000 -9.779 0.938 -3.909 -3.936
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2 6.658 -12.341 6.658 18.999 -13.847 2.897 1.000 0.000 -10.949 1.392 8.050 8.044
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3 6.658 -12.341 6.658 18.999 -13.847 2.895 1.000 0.000 -10.952 1.390 8.048 8.047
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4 6.658 -12.341 6.658 18.999 -13.847 2.897 1.000 0.000 -10.950 1.392 8.050 8.049
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5 10.011 -9.653 10.011 19.664 -4.768 -3.388 1.000 0.000 -8.156 1.497 11.508 11.503
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6 10.011 -9.653 10.011 19.664 -4.768 -3.392 1.000 0.000 -8.160 1.493 11.504 11.508
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7 10.011 -9.653 10.011 19.664 -4.768 -3.387 1.000 0.000 -8.155 1.499 11.509 11.510
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8 11.623 -9.775 11.623 21.399 -4.610 -4.154 1.000 0.000 -8.764 1.011 12.635 12.635
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9 15.037 -10.233 15.037 25.271 -4.148 -3.378 1.000 0.000 -7.527 2.706 17.744 15.888
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10 15.037 -10.233 15.037 25.271 -4.148 -3.381 1.000 0.000 -7.530 2.704 17.741 17.740
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11 15.535 -7.022 15.535 22.557 -2.300 -4.397 1.000 0.000 -6.697 0.325 15.860 17.743
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12 18.882 -7.418 18.882 26.300 -1.885 -5.033 1.000 0.000 -6.918 0.500 19.381 19.383
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13 18.882 -7.418 18.882 26.300 -1.885 -5.017 1.000 0.000 -6.902 0.516 19.397 19.401
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14 18.882 -7.418 18.882 26.300 -1.885 -5.014 1.000 0.000 -6.900 0.518 19.400 19.403
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E^0_gap 3.353
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E^GW_gap 3.458
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DeltaE^GW_gap 0.105
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k = 0.500 0.000 0.000
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Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
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1 -2.512 -11.195 -2.512 8.683 -15.929 5.207 1.000 0.000 -10.722 0.473 -2.039 -2.049
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2 0.096 -10.455 0.096 10.552 -13.831 3.536 1.000 0.000 -10.295 0.160 0.257 0.214
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3 5.554 -11.868 5.554 17.422 -13.658 2.981 1.000 0.000 -10.677 1.191 6.745 6.713
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4 5.554 -11.868 5.554 17.422 -13.658 2.981 1.000 0.000 -10.677 1.191 6.745 6.715
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5 9.220 -9.550 9.220 18.770 -4.868 -3.442 1.000 0.000 -8.310 1.239 10.460 10.465
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6 10.756 -9.329 10.756 20.084 -4.320 -3.437 1.000 0.000 -7.757 1.572 12.327 12.324
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7 10.756 -9.329 10.756 20.084 -4.320 -3.440 1.000 0.000 -7.760 1.568 12.324 12.327
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8 15.433 -6.666 15.433 22.099 -1.905 -4.270 1.000 0.000 -6.175 0.491 15.925 15.929
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9 17.941 -10.450 17.941 28.390 -3.834 -4.114 1.000 0.000 -7.948 2.502 20.443 20.456
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10 17.941 -10.450 17.941 28.390 -3.834 -4.115 1.000 0.000 -7.949 2.501 20.442 20.479
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11 18.838 -9.526 18.838 28.364 -3.663 -4.262 1.000 0.000 -7.925 1.600 20.439 20.485
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12 18.845 -9.715 18.845 28.560 -3.392 -4.213 1.000 0.000 -7.605 2.111 20.955 20.927
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13 18.845 -9.715 18.845 28.560 -3.392 -4.234 1.000 0.000 -7.625 2.090 20.935 20.966
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14 20.849 -9.433 20.849 30.282 -3.210 -4.779 1.000 0.000 -7.989 1.444 22.293 22.299
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E^0_gap 3.666
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E^GW_gap 3.714
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DeltaE^GW_gap 0.048
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k = 0.500 0.500 0.000
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Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
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1 -0.738 -11.213 -0.738 10.474 -15.138 4.006 1.000 0.000 -11.132 0.081 -0.657 -0.701
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2 -0.738 -11.213 -0.738 10.474 -15.138 3.984 1.000 0.000 -11.153 0.059 -0.679 -0.675
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3 3.993 -11.163 3.993 15.156 -13.345 3.087 1.000 0.000 -10.258 0.904 4.898 4.843
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4 3.993 -11.163 3.993 15.156 -13.345 3.088 1.000 0.000 -10.257 0.905 4.899 4.844
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5 8.202 -8.472 8.202 16.674 -4.106 -3.357 1.000 0.000 -7.464 1.009 9.211 9.204
|
|
6 8.202 -8.472 8.202 16.674 -4.107 -3.356 1.000 0.000 -7.462 1.010 9.212 9.217
|
|
7 18.001 -9.755 18.001 27.756 -3.607 -4.188 1.000 0.000 -7.795 1.959 19.960 19.943
|
|
8 18.001 -9.755 18.001 27.756 -3.607 -4.203 1.000 0.000 -7.811 1.944 19.945 19.959
|
|
9 18.089 -11.174 18.089 29.263 -4.423 -3.938 1.000 0.000 -8.361 2.813 20.903 20.955
|
|
10 18.089 -11.174 18.089 29.263 -4.423 -3.942 1.000 0.000 -8.365 2.809 20.899 20.957
|
|
11 19.905 -10.316 19.905 30.221 -3.422 -4.353 1.000 0.000 -7.776 2.540 22.445 22.440
|
|
12 19.905 -10.316 19.905 30.221 -3.422 -4.352 1.000 0.000 -7.775 2.541 22.446 22.451
|
|
13 20.677 -9.726 20.677 30.403 -3.470 -4.399 1.000 0.000 -7.869 1.857 22.534 22.552
|
|
14 20.677 -9.726 20.677 30.403 -3.470 -4.397 1.000 0.000 -7.867 1.859 22.536 22.561
|
|
|
|
E^0_gap 4.209
|
|
E^GW_gap 4.312
|
|
DeltaE^GW_gap 0.103
|
|
|
|
|
|
New Fermi energy : 3.170271E-01 Ha , 8.626745E+00 eV
|
|
New Exchange energy : -2.099924E+00 Ha , -5.714184E+01 eV
|
|
|
|
=== QP Band Gaps ===
|
|
>>>> For spin 1
|
|
Minimum optical gap = 3.4541 [eV], located at k-point : 0.0000 0.0000 0.0000
|
|
Fundamental gap = 1.1550 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
|
|
Bottom of conduction at : 0.5000 0.5000 0.0000
|
|
|
|
writing QP data on file : t16o_QPS
|
|
|
|
Convergence of QP corrections
|
|
>>>>> For spin 1 <<<<<
|
|
kptgw no: 1; Maximum DeltaE = ( 2.706 -0.000) for band index: 9
|
|
kptgw no: 2; Maximum DeltaE = ( 2.502 -0.000) for band index: 9
|
|
kptgw no: 3; Maximum DeltaE = ( 2.813 0.000) for band index: 9
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 1.0262554600E+01 1.0262554600E+01 1.0262554600E+01 Bohr
|
|
amu 2.80855000E+01
|
|
bdgw 1 14 1 14 1 14
|
|
diemac 1.20000000E+01
|
|
ecut 5.99747930E+00 Hartree
|
|
ecutsigx 3.74842456E+00 Hartree
|
|
ecutwfn 5.99747930E+00 Hartree
|
|
ecutsm 5.00000000E-01 Hartree
|
|
enunit 1
|
|
etotal 0.0000000000E+00
|
|
fcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
gwcalctyp 29
|
|
inclvkb 2
|
|
irdkss 1
|
|
irdscr 1
|
|
istwfk 1 1 1
|
|
ixc -208012
|
|
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
kptgw 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
kptrlen 1.45134439E+01
|
|
kptrlatt 2 0 0 0 2 0 0 0 2
|
|
P mkmem 3
|
|
natom 2
|
|
nband 16
|
|
ngfft 16 16 16
|
|
nkptgw 3
|
|
nkpt 3
|
|
npwsigx 113
|
|
npwwfn 181
|
|
nsym 48
|
|
ntypat 1
|
|
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
optdriver 4
|
|
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
|
|
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 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
|
|
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
|
|
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
|
|
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
|
|
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
|
|
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
|
|
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
|
|
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
|
|
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
|
|
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
|
|
typat 1 1
|
|
usekden 1
|
|
wtk 0.12500 0.50000 0.37500
|
|
xangst -6.7883874953E-01 -6.7883874953E-01 -6.7883874953E-01
|
|
6.7883874953E-01 6.7883874953E-01 6.7883874953E-01
|
|
xcart -1.2828193250E+00 -1.2828193250E+00 -1.2828193250E+00
|
|
1.2828193250E+00 1.2828193250E+00 1.2828193250E+00
|
|
xred -1.2500000000E-01 -1.2500000000E-01 -1.2500000000E-01
|
|
1.2500000000E-01 1.2500000000E-01 1.2500000000E-01
|
|
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] Effect of self-consistency on quasiparticles in solids
|
|
- F. Bruneval, N. Vast, L. Reining, Phys. Rev. B 74, 045102 (2006).
|
|
- Comment : in case gwcalctyp >= 10.
|
|
-
|
|
- [2] Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems,
|
|
- using density-functional theory.
|
|
- M. Fuchs, M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).
|
|
- Comment : Some pseudopotential generated using the FHI code were used.
|
|
-
|
|
- [3] ABINIT : First-principles approach of materials and nanosystem properties.
|
|
- 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
|
|
- Computer Phys. Comm. 180, 2582-2615 (2009).
|
|
- 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/about/ABINIT_CPC_v10.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
-
|
|
- [4] A brief introduction to the ABINIT software package.
|
|
- X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet,
|
|
- M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval,
|
|
- L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan.
|
|
- Z. Kristallogr. 220, 558-562 (2005).
|
|
- Comment : the second generic paper describing the ABINIT project. Note that this paper
|
|
- should be cited especially if you are using the GW part of ABINIT, as several authors
|
|
- of this part are not in the list of authors of the first or third paper.
|
|
- The .pdf of the latter paper is available at https://www.abinit.org/about/zfk_0505-06_558-562.pdf.
|
|
- Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag,
|
|
- the licence allows the authors to put it on the Web).
|
|
-
|
|
-
|
|
- And optionally :
|
|
-
|
|
- [5] First-principles computation of material properties : the ABINIT software project.
|
|
- X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic,
|
|
- M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, D.C. Allan.
|
|
- Computational Materials Science 25, 478-492 (2002). http://dx.doi.org/10.1016/S0927-0256(02)00325-7
|
|
- Comment : the original paper describing the ABINIT project.
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 2.0 wall= 2.0
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 2 WARNINGs and 6 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 2.0 wall= 2.0
|