mirror of https://github.com/abinit/abinit.git
1115 lines
74 KiB
Plaintext
1115 lines
74 KiB
Plaintext
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.Version 9.11.2 of ABINIT
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.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
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.Copyright (C) 1998-2022 ABINIT group .
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ABINIT comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Sat 15 Jul 2023.
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- ( at 12h10 )
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- input file -> /home/marc/work/abinit/abinit-git/tests/Test_suite/gpu_omp_t22-t07-t08/t22.abi
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- output file -> t22.abo
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- root for input files -> t22i
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- root for output files -> t22o
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DATASET 1 : space group Im -3 m (#229); Bravais cI (body-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 1.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
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lnmax = 6 mgfft = 12 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 2 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 1
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occopt = 7 xclevel = 2
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- mband = 12 mffmem = 1 mkmem = 64
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mpw = 92 nfft = 1728 nkpt = 64
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 18 nfftf = 5832
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================================================================================
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P This job should need less than 8.482 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 2.158 Mbytes ; DEN or POT disk file : 0.091 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 =312 , wfoptalg0 = 10
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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 4.8000000000E+00 4.8000000000E+00 4.8000000000E+00 Bohr
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amu 5.58470000E+01
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bandpp 6
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ecut 1.00000000E+01 Hartree
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- fftalg 312
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ixc 11
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jdtset 1
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kpt 1.25000000E-01 1.25000000E-01 1.25000000E-01
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3.75000000E-01 1.25000000E-01 1.25000000E-01
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-3.75000000E-01 1.25000000E-01 1.25000000E-01
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-1.25000000E-01 1.25000000E-01 1.25000000E-01
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1.25000000E-01 3.75000000E-01 1.25000000E-01
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3.75000000E-01 3.75000000E-01 1.25000000E-01
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-3.75000000E-01 3.75000000E-01 1.25000000E-01
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-1.25000000E-01 3.75000000E-01 1.25000000E-01
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1.25000000E-01 -3.75000000E-01 1.25000000E-01
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3.75000000E-01 -3.75000000E-01 1.25000000E-01
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-3.75000000E-01 -3.75000000E-01 1.25000000E-01
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-1.25000000E-01 -3.75000000E-01 1.25000000E-01
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1.25000000E-01 -1.25000000E-01 1.25000000E-01
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3.75000000E-01 -1.25000000E-01 1.25000000E-01
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-3.75000000E-01 -1.25000000E-01 1.25000000E-01
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-1.25000000E-01 -1.25000000E-01 1.25000000E-01
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1.25000000E-01 1.25000000E-01 3.75000000E-01
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3.75000000E-01 1.25000000E-01 3.75000000E-01
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-3.75000000E-01 1.25000000E-01 3.75000000E-01
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-1.25000000E-01 1.25000000E-01 3.75000000E-01
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1.25000000E-01 3.75000000E-01 3.75000000E-01
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3.75000000E-01 3.75000000E-01 3.75000000E-01
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-3.75000000E-01 3.75000000E-01 3.75000000E-01
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-1.25000000E-01 3.75000000E-01 3.75000000E-01
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1.25000000E-01 -3.75000000E-01 3.75000000E-01
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3.75000000E-01 -3.75000000E-01 3.75000000E-01
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-3.75000000E-01 -3.75000000E-01 3.75000000E-01
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-1.25000000E-01 -3.75000000E-01 3.75000000E-01
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1.25000000E-01 -1.25000000E-01 3.75000000E-01
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3.75000000E-01 -1.25000000E-01 3.75000000E-01
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-3.75000000E-01 -1.25000000E-01 3.75000000E-01
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-1.25000000E-01 -1.25000000E-01 3.75000000E-01
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1.25000000E-01 1.25000000E-01 -3.75000000E-01
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3.75000000E-01 1.25000000E-01 -3.75000000E-01
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-3.75000000E-01 1.25000000E-01 -3.75000000E-01
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-1.25000000E-01 1.25000000E-01 -3.75000000E-01
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1.25000000E-01 3.75000000E-01 -3.75000000E-01
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3.75000000E-01 3.75000000E-01 -3.75000000E-01
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-3.75000000E-01 3.75000000E-01 -3.75000000E-01
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-1.25000000E-01 3.75000000E-01 -3.75000000E-01
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1.25000000E-01 -3.75000000E-01 -3.75000000E-01
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3.75000000E-01 -3.75000000E-01 -3.75000000E-01
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-3.75000000E-01 -3.75000000E-01 -3.75000000E-01
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-1.25000000E-01 -3.75000000E-01 -3.75000000E-01
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1.25000000E-01 -1.25000000E-01 -3.75000000E-01
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3.75000000E-01 -1.25000000E-01 -3.75000000E-01
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-3.75000000E-01 -1.25000000E-01 -3.75000000E-01
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-1.25000000E-01 -1.25000000E-01 -3.75000000E-01
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1.25000000E-01 1.25000000E-01 -1.25000000E-01
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3.75000000E-01 1.25000000E-01 -1.25000000E-01
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outvar_i_n : Printing only first 50 k-points.
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kptopt 3
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kptrlatt 4 0 0 0 4 0 0 0 4
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kptrlen 1.66276878E+01
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P mkmem 64
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natom 1
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nband 12
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ndtset 1
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ngfft 12 12 12
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ngfftdg 18 18 18
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nkpt 64
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nline 6
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nspden 2
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nsppol 2
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nstep 12
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nsym 48
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ntypat 1
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occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 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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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
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1.000000 1.000000 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 7
|
|
pawecutdg 2.00000000E+01 Hartree
|
|
pawnphi 8
|
|
pawntheta 5
|
|
pawxcdev 0
|
|
rprim -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 229
|
|
spinat 0.0000000000E+00 0.0000000000E+00 4.0000000000E+00
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
|
|
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
|
|
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
-1 -1 -1 0 0 1 1 0 0 1 1 1 0 0 -1 -1 0 0
|
|
1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1
|
|
0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0
|
|
-1 -1 -1 1 0 0 0 0 1 1 1 1 -1 0 0 0 0 -1
|
|
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
|
|
1 0 0 -1 -1 -1 0 1 0 -1 0 0 1 1 1 0 -1 0
|
|
0 0 1 0 1 0 -1 -1 -1 0 0 -1 0 -1 0 1 1 1
|
|
1 0 0 -1 -1 -1 0 0 1 -1 0 0 1 1 1 0 0 -1
|
|
0 1 0 0 0 1 -1 -1 -1 0 -1 0 0 0 -1 1 1 1
|
|
-1 -1 -1 1 0 0 0 1 0 1 1 1 -1 0 0 0 -1 0
|
|
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
|
|
0 1 0 -1 -1 -1 0 0 1 0 -1 0 1 1 1 0 0 -1
|
|
1 0 0 0 0 1 -1 -1 -1 -1 0 0 0 0 -1 1 1 1
|
|
-1 -1 -1 0 1 0 1 0 0 1 1 1 0 -1 0 -1 0 0
|
|
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
|
|
-1 -1 -1 0 1 0 0 0 1 1 1 1 0 -1 0 0 0 -1
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
0 1 0 -1 -1 -1 1 0 0 0 -1 0 1 1 1 -1 0 0
|
|
0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1
|
|
tolrde 1.00000000E-03
|
|
tolwfr 1.00000000E-12
|
|
typat 1
|
|
useylm 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.
|
|
znucl 26.00000
|
|
|
|
================================================================================
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 1.
|
|
|
|
================================================================================
|
|
== DATASET 1 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 1, }
|
|
dimensions: {natom: 1, nkpt: 64, mband: 12, nsppol: 2, nspinor: 1, nspden: 2, mpw: 92, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: 20.0, }
|
|
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= -2.4000000 2.4000000 2.4000000 G(1)= 0.0000000 0.2083333 0.2083333
|
|
R(2)= 2.4000000 -2.4000000 2.4000000 G(2)= 0.2083333 0.0000000 0.2083333
|
|
R(3)= 2.4000000 2.4000000 -2.4000000 G(3)= 0.2083333 0.2083333 0.0000000
|
|
Unit cell volume ucvol= 5.5296000E+01 bohr^3
|
|
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.02789
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
|
|
ecut(hartree)= 20.000 => boxcut(ratio)= 2.15090
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Pspdir/26fe.paw
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Pspdir/26fe.paw
|
|
- iron - PAW data extracted from US-psp (D.Vanderbilt) - generated by USpp2Abinit v2.2.1
|
|
- 26.00000 16.00000 20070813 znucl, zion, pspdat
|
|
7 11 2 0 594 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
Pseudopotential format is: paw3
|
|
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
|
|
Spheres core radius: rc_sph= 2.02984247
|
|
3 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 594 , AA= 0.95337E-04 BB= 0.16949E-01
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 590 , AA= 0.95337E-04 BB= 0.16949E-01
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 683 , AA= 0.95337E-04 BB= 0.16949E-01
|
|
Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
|
|
Radius for shape functions = sphere core radius
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 1
|
|
Radial grid used for Vloc is grid 3
|
|
Compensation charge density is taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
5.80402498E+02 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 83.656 83.612
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 17, nstep: 12, nline: 6, wfoptalg: 10, }
|
|
tolerances: {tolwfr: 1.00E-12, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2 magn
|
|
ETOT 1 -125.67092808790 -1.26E+02 1.66E+01 3.95E+02 1.034
|
|
ETOT 2 -125.02148854537 6.49E-01 1.15E-02 1.08E+01 1.005
|
|
ETOT 3 -124.56512987180 4.56E-01 3.84E-01 4.85E+01 1.655
|
|
ETOT 4 -124.44426671452 1.21E-01 1.12E-02 1.49E+01 1.537
|
|
ETOT 5 -124.38792082605 5.63E-02 1.21E-02 2.65E-01 1.390
|
|
ETOT 6 -124.38753022178 3.91E-04 8.29E-04 1.61E-01 1.326
|
|
ETOT 7 -124.38740393044 1.26E-04 4.42E-06 1.10E-01 1.324
|
|
ETOT 8 -124.38730014454 1.04E-04 4.93E-06 7.32E-02 1.312
|
|
ETOT 9 -124.38715463345 1.46E-04 1.79E-04 8.56E-03 1.257
|
|
ETOT 10 -124.38711059470 4.40E-05 7.21E-06 3.33E-04 1.272
|
|
ETOT 11 -124.38710919895 1.40E-06 1.49E-07 7.43E-05 1.272
|
|
ETOT 12 -124.38710902609 1.73E-07 5.72E-08 3.72E-06 1.272
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.71205597E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -2.71205597E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -2.71205597E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 12 was not enough SCF cycles to converge;
|
|
maximum residual= 5.722E-08 exceeds tolwfr= 1.000E-12
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ -2.4000000, 2.4000000, 2.4000000, ]
|
|
- [ 2.4000000, -2.4000000, 2.4000000, ]
|
|
- [ 2.4000000, 2.4000000, -2.4000000, ]
|
|
lattice_lengths: [ 4.15692, 4.15692, 4.15692, ]
|
|
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 5.5296000E+01
|
|
convergence: {deltae: 1.729E-07, res2: 3.722E-06, residm: 5.722E-08, diffor: null, }
|
|
etotal : -1.24387109E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 4.54718929E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -2.71205597E-03, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -2.71205597E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -2.71205597E-03, ]
|
|
pressure_GPa: 7.9791E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
|
|
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 and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.02984 7.993836 6.696829 14.690665 1.297006
|
|
---------------------------------------------------------------------
|
|
Sum: 7.993836 6.696829 14.690665 1.297006
|
|
Total magnetization (from the atomic spheres): 1.297006
|
|
Total magnetization (exact up - dn): 1.272318
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 9.637826728475755
|
|
Compensation charge over fine fft grid = 9.637391876253773
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
-2.40834 0.23476 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.23476 0.06617 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.65627 0.00000 0.00000 0.06066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.65627 0.00000 0.00000 0.06066 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.65627 0.00000 0.00000 0.06066 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.06066 0.00000 0.00000 0.01853 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.06066 0.00000 0.00000 0.01853 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.06066 0.00000 0.00000 0.01853 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09937 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09937 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10613 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09937 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
-2.37383 0.22647 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.22647 0.06649 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.61210 0.00000 0.00000 0.05522 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.61210 0.00000 0.00000 0.05522 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.61210 0.00000 0.00000 0.05522 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.05522 0.00000 0.00000 0.01886 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.05522 0.00000 0.00000 0.01886 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.05522 0.00000 0.00000 0.01886 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07160 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07160 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06245 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07160 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
0.99876 -0.01620 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.01620 0.90775 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.99935 0.00000 0.00000 -0.01576 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.99935 0.00000 0.00000 -0.01576 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.99935 0.00000 0.00000 -0.01576 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.01576 0.00000 0.00000 1.48479 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.01576 0.00000 0.00000 1.48479 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.01576 0.00000 0.00000 1.48479 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.89495 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.89495 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.95397 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.89495 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.99915 -0.01166 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.01166 0.94244 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.00032 0.00000 0.00000 0.00040 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.00032 0.00000 0.00000 0.00040 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.00032 0.00000 0.00000 0.00040 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00040 0.00000 0.00000 1.61474 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00040 0.00000 0.00000 1.61474 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00040 0.00000 0.00000 1.61474 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.77562 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.77562 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.62341 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.77562 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 16.143E-09; max= 57.220E-09
|
|
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= 4.800000000000 4.800000000000 4.800000000000 bohr
|
|
= 2.540050601232 2.540050601232 2.540050601232 angstroms
|
|
prteigrs : about to open file t22o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.45472 Average Vxc (hartree)= -0.59937
|
|
Magnetization (Bohr magneton)= 1.27232057E+00
|
|
Total spin up = 8.63616028E+00 Total spin down = 7.36383972E+00
|
|
Eigenvalues (hartree) for nkpt= 64 k points, SPIN UP:
|
|
kpt# 1, nband= 12, wtk= 0.01563, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
-2.79568 -1.55675 -1.53317 -1.53317 0.21416 0.29204 0.29204 0.41831
|
|
0.41831 0.47865 1.17595 1.17595
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.00036 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues (hartree) for nkpt= 64 k points, SPIN DOWN:
|
|
kpt# 1, nband= 12, wtk= 0.01563, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
-2.73857 -1.50191 -1.47707 -1.47707 0.22328 0.32711 0.32711 0.48057
|
|
0.48057 0.51841 1.18956 1.18956
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00013
|
|
0.00013 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 : 9.52075281727111E+00
|
|
hartree : 1.79782690968413E+01
|
|
xc : -1.18964911266869E+01
|
|
Ewald energy : -9.70462253202573E+01
|
|
psp_core : 1.04962836044233E+01
|
|
local_psp : -4.62280588135497E+01
|
|
spherical_terms : -7.20966825884185E+00
|
|
internal : -1.24385138000800E+02
|
|
'-kT*entropy' : -1.48461873876381E-03
|
|
total_energy : -1.24386622619539E+02
|
|
total_energy_eV : -3.38473213514923E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 1, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -1.20298057857344E+01
|
|
Ewald energy : -9.70462253202573E+01
|
|
psp_core : 1.04962836044233E+01
|
|
xc_dc : -1.43320107204685E+01
|
|
spherical_terms : -1.14738661853120E+01
|
|
internal : -1.24385624407349E+02
|
|
'-kT*entropy' : -1.48461873876381E-03
|
|
total_energy_dc : -1.24387109026088E+02
|
|
total_energy_dc_eV : -3.38474537094454E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.71205597E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -2.71205597E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -2.71205597E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 7.9791E+01 GPa]
|
|
- sigma(1 1)= -7.97914279E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -7.97914279E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -7.97914279E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 4.8000000000E+00 4.8000000000E+00 4.8000000000E+00 Bohr
|
|
amu 5.58470000E+01
|
|
bandpp 6
|
|
ecut 1.00000000E+01 Hartree
|
|
etotal1 -1.2438710903E+02
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
- fftalg 312
|
|
ixc 11
|
|
jdtset 1
|
|
kpt 1.25000000E-01 1.25000000E-01 1.25000000E-01
|
|
3.75000000E-01 1.25000000E-01 1.25000000E-01
|
|
-3.75000000E-01 1.25000000E-01 1.25000000E-01
|
|
-1.25000000E-01 1.25000000E-01 1.25000000E-01
|
|
1.25000000E-01 3.75000000E-01 1.25000000E-01
|
|
3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
-1.25000000E-01 3.75000000E-01 1.25000000E-01
|
|
1.25000000E-01 -3.75000000E-01 1.25000000E-01
|
|
3.75000000E-01 -3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
|
|
1.25000000E-01 -1.25000000E-01 1.25000000E-01
|
|
3.75000000E-01 -1.25000000E-01 1.25000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
|
|
1.25000000E-01 1.25000000E-01 3.75000000E-01
|
|
3.75000000E-01 1.25000000E-01 3.75000000E-01
|
|
-3.75000000E-01 1.25000000E-01 3.75000000E-01
|
|
-1.25000000E-01 1.25000000E-01 3.75000000E-01
|
|
1.25000000E-01 3.75000000E-01 3.75000000E-01
|
|
3.75000000E-01 3.75000000E-01 3.75000000E-01
|
|
-3.75000000E-01 3.75000000E-01 3.75000000E-01
|
|
-1.25000000E-01 3.75000000E-01 3.75000000E-01
|
|
1.25000000E-01 -3.75000000E-01 3.75000000E-01
|
|
3.75000000E-01 -3.75000000E-01 3.75000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
|
|
1.25000000E-01 -1.25000000E-01 3.75000000E-01
|
|
3.75000000E-01 -1.25000000E-01 3.75000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
|
|
1.25000000E-01 1.25000000E-01 -3.75000000E-01
|
|
3.75000000E-01 1.25000000E-01 -3.75000000E-01
|
|
-3.75000000E-01 1.25000000E-01 -3.75000000E-01
|
|
-1.25000000E-01 1.25000000E-01 -3.75000000E-01
|
|
1.25000000E-01 3.75000000E-01 -3.75000000E-01
|
|
3.75000000E-01 3.75000000E-01 -3.75000000E-01
|
|
-3.75000000E-01 3.75000000E-01 -3.75000000E-01
|
|
-1.25000000E-01 3.75000000E-01 -3.75000000E-01
|
|
1.25000000E-01 -3.75000000E-01 -3.75000000E-01
|
|
3.75000000E-01 -3.75000000E-01 -3.75000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 -3.75000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 -3.75000000E-01
|
|
1.25000000E-01 -1.25000000E-01 -3.75000000E-01
|
|
3.75000000E-01 -1.25000000E-01 -3.75000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 -3.75000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 -3.75000000E-01
|
|
1.25000000E-01 1.25000000E-01 -1.25000000E-01
|
|
3.75000000E-01 1.25000000E-01 -1.25000000E-01
|
|
outvar_i_n : Printing only first 50 k-points.
|
|
kptopt 3
|
|
kptrlatt 4 0 0 0 4 0 0 0 4
|
|
kptrlen 1.66276878E+01
|
|
P mkmem 64
|
|
natom 1
|
|
nband 12
|
|
ndtset 1
|
|
ngfft 12 12 12
|
|
ngfftdg 18 18 18
|
|
nkpt 64
|
|
nline 6
|
|
nspden 2
|
|
nsppol 2
|
|
nstep 12
|
|
nsym 48
|
|
ntypat 1
|
|
occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 0.000356 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.999947 0.999186 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 0.000356 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 0.999528 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.999947 0.999186 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.999947 0.999186 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.019421 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.019421 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 0.000356 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.019421 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.941748 0.941748 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.019421 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 0.999528 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.019421 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.019421 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 0.999528 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.999947 0.999186 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.999947 0.999186 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.019421 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.019421 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.999947 0.999186 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.941748 0.941748 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.999753 0.999753 0.198925 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.941748 0.941748 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.019421 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.999753 0.999753 0.198925 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.999753 0.999753 0.198925 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.019421 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.019421 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.941748 0.941748 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.019421 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 0.000356 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 0.000356 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.019421 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.941748 0.941748 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.019421 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.019421 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.999753 0.999753 0.198925 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.999753 0.999753 0.198925 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.019421 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.941748 0.941748 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.999753 0.999753 0.198925 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.941748 0.941748 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.999947 0.999186 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.019421 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.019421 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.999947 0.999186 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.999947 0.999186 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 0.999528 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.019421 0.000000 0.000000 0.000000
|
|
prtocc : prtvol=0, do not print more k-points.
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.019421 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 0.999528 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.019421 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.941748 0.941748 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.019421 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 0.000356 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.019421 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.019421 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.999947 0.999186 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.999947 0.999186 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 0.999528 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 0.000356 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.999947 0.999186 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 0.000356 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.000128 0.000128 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.000001 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.000128 0.000128 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.990609 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.000001 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.000001 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.715940 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.715940 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.000128 0.000128 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.715940 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.715940 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.990609 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.715940 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.715940 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.990609 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.000001 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.000001 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.715940 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.715940 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.000001 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.013122 0.013122 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.715940 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.013122 0.013122 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.013122 0.013122 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.715940 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.715940 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.715940 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.000128 0.000128 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.000128 0.000128 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.715940 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.715940 0.000000 0.000000 0.000000 0.000000
|
|
prtocc : prtvol=0, do not print more k-points.
|
|
occopt 7
|
|
pawecutdg 2.00000000E+01 Hartree
|
|
pawnphi 8
|
|
pawntheta 5
|
|
pawxcdev 0
|
|
rprim -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 229
|
|
spinat 0.0000000000E+00 0.0000000000E+00 4.0000000000E+00
|
|
strten1 -2.7120559681E-03 -2.7120559681E-03 -2.7120559681E-03
|
|
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
|
|
-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
|
|
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
|
|
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
-1 -1 -1 0 0 1 1 0 0 1 1 1 0 0 -1 -1 0 0
|
|
1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1
|
|
0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0
|
|
-1 -1 -1 1 0 0 0 0 1 1 1 1 -1 0 0 0 0 -1
|
|
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
|
|
1 0 0 -1 -1 -1 0 1 0 -1 0 0 1 1 1 0 -1 0
|
|
0 0 1 0 1 0 -1 -1 -1 0 0 -1 0 -1 0 1 1 1
|
|
1 0 0 -1 -1 -1 0 0 1 -1 0 0 1 1 1 0 0 -1
|
|
0 1 0 0 0 1 -1 -1 -1 0 -1 0 0 0 -1 1 1 1
|
|
-1 -1 -1 1 0 0 0 1 0 1 1 1 -1 0 0 0 -1 0
|
|
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
|
|
0 1 0 -1 -1 -1 0 0 1 0 -1 0 1 1 1 0 0 -1
|
|
1 0 0 0 0 1 -1 -1 -1 -1 0 0 0 0 -1 1 1 1
|
|
-1 -1 -1 0 1 0 1 0 0 1 1 1 0 -1 0 -1 0 0
|
|
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
|
|
-1 -1 -1 0 1 0 0 0 1 1 1 1 0 -1 0 0 0 -1
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
0 1 0 -1 -1 -1 1 0 0 0 -1 0 1 1 1 -1 0 0
|
|
0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1
|
|
tolrde 1.00000000E-03
|
|
tolwfr 1.00000000E-12
|
|
typat 1
|
|
useylm 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.
|
|
znucl 26.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- 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] Projector augmented-wave approach to density-functional perturbation theory.
|
|
- C. Audouze, F. Jollet, M. Torrent and X. Gonze, Phys. Rev. B 73, 235101 (2006).
|
|
- Comparison between projector augmented-wave and ultrasoft pseudopotential formalisms
|
|
- at the density-functional perturbation theory level.
|
|
- C. Audouze, F. Jollet, M. Torrent and X. Gonze, Phys. Rev. B 78, 035105 (2008).
|
|
- Comment: to be cited in case the computation of response function with PAW, i.e. (rfphon=1 or rfelfd=1) and usepaw=1.
|
|
- Strong suggestion to cite these papers.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#audouze2006,
|
|
- and https://docs.abinit.org/theory/bibliography/#audouze2008
|
|
-
|
|
- [2] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
|
|
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
|
|
- Comment: PAW calculations. Strong suggestion to cite this paper.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
|
|
-
|
|
- [3] 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
|
|
-
|
|
- [4] First-principles responses of solids to atomic displacements and homogeneous electric fields:,
|
|
- implementation of a conjugate-gradient algorithm. X. Gonze, Phys. Rev. B55, 10337 (1997).
|
|
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997
|
|
-
|
|
- [5] Dynamical matrices, Born effective charges, dielectric permittivity tensors, and ,
|
|
- interatomic force constants from density-functional perturbation theory,
|
|
- X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997).
|
|
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997a
|
|
-
|
|
- [6] 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
|
|
-
|
|
- [7] 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
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 19.9 wall= 20.0
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 7 WARNINGs and 4 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 19.9 wall= 20.0
|