mirror of https://github.com/abinit/abinit.git
1357 lines
84 KiB
Plaintext
1357 lines
84 KiB
Plaintext
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.Version 10.1.4.5 of ABINIT, released Sep 2024.
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.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ABINIT comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Fri 13 Sep 2024.
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- ( at 19h11 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v6_t07/t07.abi
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- output file -> t07.abo
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- root for input files -> t07i
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- root for output files -> t07o
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DATASET 1 : magnetic group, Shubnikov type IV
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Fedorov space group R-3 m (#166)
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Magnetic Bravais lattice hR_I (rhombohedral, centered magnetic, #31)
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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 = 32 mpssoang = 3 mqgrid = 3001
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natom = 4 nloc_mem = 2 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 24 n1xccc = 1 ntypat = 2
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occopt = 7 xclevel = 1
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- mband = 28 mffmem = 1 mkmem = 3
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mpw = 277 nfft = 8192 nkpt = 3
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 32 nfftf = 8192
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================================================================================
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P This job should need less than 8.963 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.712 Mbytes ; DEN or POT disk file : 0.127 Mbytes.
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================================================================================
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DATASET 2 : magnetic group, Shubnikov type IV
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Fedorov space group R-3 m (#166)
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Magnetic Bravais lattice hR_I (rhombohedral, centered magnetic, #31)
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================================================================================
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Values of the parameters that define the memory need for DATASET 2.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
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lnmax = 6 mgfft = 32 mpssoang = 3 mqgrid = 3001
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natom = 4 nloc_mem = 2 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 24 n1xccc = 1 ntypat = 2
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occopt = 7 xclevel = 1
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- mband = 28 mffmem = 1 mkmem = 3
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mpw = 277 nfft = 8192 nkpt = 3
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 32 nfftf = 8192
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================================================================================
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P This job should need less than 8.963 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.712 Mbytes ; DEN or POT disk file : 0.127 Mbytes.
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================================================================================
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--------------------------------------------------------------------------------
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------------- Echo of variables that govern the present computation ------------
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--------------------------------------------------------------------------------
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-
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- outvars: echo of selected default values
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- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 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 7.9200000000E+00 7.9200000000E+00 7.9200000000E+00 Bohr
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amu 5.86900000E+01 1.59994000E+01
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chksymbreak 0
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diemix 5.00000000E-01
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dmftbandf1 0
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dmftbandf2 28
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dmftbandi1 0
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dmftbandi2 1
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dmftcheck1 0
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dmftcheck2 -1
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dmft_dc1 0
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dmft_dc2 -1
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dmft_occnd_imag1 1
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dmft_occnd_imag2 0
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dmft_solv1 5
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dmft_solv2 2
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ecut 8.00000000E+00 Hartree
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- fftalg 112
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ixc 7
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jdtset 1 2
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jpawu1 0.00000000E+00 0.00000000E+00 Hartree
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jpawu2 3.50000000E-02 0.00000000E+00 Hartree
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kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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-2.50000000E-01 -2.50000000E-01 2.50000000E-01
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kptrlatt 2 0 0 0 2 0 0 0 2
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kptrlen 1.12005714E+01
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lpawu1 -1 -1
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lpawu2 2 -1
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P mkmem 3
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natom 4
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nband 28
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ndtset 2
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ngfft 16 16 32
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ngfftdg 16 16 32
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nkpt 3
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nspden 2
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nsppol 2
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nstep 20
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nsym 24
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ntypat 2
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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 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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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 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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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 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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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 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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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 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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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 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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0.000000 0.000000 0.000000 0.000000
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occopt 7
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optforces1 2
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optforces2 0
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pawecutdg 1.00000000E+01 Hartree
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prtden 0
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prteig 0
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prtwf 0
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rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
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5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
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1.0000000000E+00 1.0000000000E+00 0.0000000000E+00
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shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
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spgroup 166
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spinat 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 -1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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symafm 1 -1 1 -1 1 -1 1 -1 1 -1
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1 -1 1 -1 1 -1 1 -1 1 -1
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1 -1 1 -1
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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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-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
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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 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
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0 -1 0 1 -1 0 0 -2 1 0 -1 0 1 -1 0 0 -2 1
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0 1 0 -1 1 0 0 2 -1 0 1 0 -1 1 0 0 2 -1
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1 -1 0 0 -1 0 0 -2 1 1 -1 0 0 -1 0 0 -2 1
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-1 1 0 0 1 0 0 2 -1 -1 1 0 0 1 0 0 2 -1
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-1 1 0 -1 0 0 -2 0 1 -1 1 0 -1 0 0 -2 0 1
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1 -1 0 1 0 0 2 0 -1 1 -1 0 1 0 0 2 0 -1
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-1 0 0 -1 1 0 -2 0 1 -1 0 0 -1 1 0 -2 0 1
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1 0 0 1 -1 0 2 0 -1 1 0 0 1 -1 0 2 0 -1
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tnons 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
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tolvrs 1.00000000E-07
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tsmear 1.50000000E-02 Hartree
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typat 1 1 2 2
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upawu1 0.00000000E+00 0.00000000E+00 Hartree
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upawu2 3.00000000E-01 0.00000000E+00 Hartree
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usedmft1 0
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usedmft2 1
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usepawu1 0
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usepawu2 10
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useylm 1
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wtk 0.25000 0.50000 0.25000
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xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.0955417460E+00 2.0955417460E+00 -2.0880793867E-33
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2.0955417460E+00 2.0955417460E+00 2.0955417460E+00
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4.1910834920E+00 4.1910834920E+00 2.0955417460E+00
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xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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3.9600000000E+00 3.9600000000E+00 -3.9458981845E-33
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3.9600000000E+00 3.9600000000E+00 3.9600000000E+00
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7.9200000000E+00 7.9200000000E+00 3.9600000000E+00
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xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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-2.7710718120E-17 2.7710718120E-17 5.0000000000E-01
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5.0000000000E-01 5.0000000000E-01 2.5000000000E-01
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5.0000000000E-01 5.0000000000E-01 7.5000000000E-01
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znucl 28.00000 8.00000
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================================================================================
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chkinp: Checking input parameters for consistency, jdtset= 1.
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chkinp: Checking input parameters for consistency, jdtset= 2.
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================================================================================
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== DATASET 1 ==================================================================
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- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
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--- !DatasetInfo
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iteration_state: {dtset: 1, }
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dimensions: {natom: 4, nkpt: 3, mband: 28, nsppol: 2, nspinor: 1, nspden: 2, mpw: 277, }
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cutoff_energies: {ecut: 8.0, pawecutdg: 10.0, }
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electrons: {nelect: 4.80000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.50000000E-02, }
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meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
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...
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Exchange-correlation functional for the present dataset will be:
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LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
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Citation for XC functional:
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J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 0.0000000 3.9600000 3.9600000 G(1)= -0.1262626 0.1262626 0.1262626
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R(2)= 3.9600000 0.0000000 3.9600000 G(2)= 0.1262626 -0.1262626 0.1262626
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R(3)= 7.9200000 7.9200000 0.0000000 G(3)= 0.0631313 0.0631313 -0.0631313
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Unit cell volume ucvol= 2.4839654E+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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Coarse grid specifications (used for wave-functions):
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 32
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ecut(hartree)= 8.000 => boxcut(ratio)= 2.24388
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getcut : COMMENT -
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Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
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is sufficient for exact treatment of convolution.
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Such a large boxcut is a waste : you could raise ecut
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e.g. ecut= 10.069997 Hartrees makes boxcut=2
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Fine grid specifications (used for densities):
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 32
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ecut(hartree)= 10.000 => boxcut(ratio)= 2.00699
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--- Pseudopotential description ------------------------------------------------
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- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/28ni.paw
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/28ni.paw
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- Paw atomic data for element Ni - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.0.5
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- 28.00000 18.00000 20061204 znucl, zion, pspdat
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7 7 2 0 350 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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Pseudopotential format is: paw3
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basis_size (lnmax)= 5 (lmn_size= 13), orbitals= 0 0 1 1 2
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Spheres core radius: rc_sph= 2.30000000
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3 radial meshes are used:
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- mesh 1: r(i)=AA*exp(BB*(i-2)), size= 350 , AA= 0.11804E-04 BB= 0.35000E-01
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- mesh 2: r(i)=step*(i-1), size= 921 , step= 0.25000E-02
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- mesh 3: r(i)=AA*exp(BB*(i-2)), size= 391 , AA= 0.11804E-04 BB= 0.35000E-01
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Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
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Radius for shape functions = sphere core radius
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Radial grid used for partial waves is grid 1
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Radial grid used for projectors is grid 2
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Radial grid used for (t)core density is grid 1
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Radial grid used for Vloc is grid 3
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Compensation charge density is taken into account in XC energy/potential
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pspatm: atomic psp has been read and splines computed
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- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/8o.2.paw
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/8o.2.paw
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- Paw atomic data extracted from US-psp (D.Vanderbilt): Oxygen
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- 8.00000 6.00000 20050722 znucl, zion, pspdat
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7 11 2 0 489 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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Pseudopotential format is: paw3
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basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
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Spheres core radius: rc_sph= 1.21105161
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4 radial meshes are used:
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- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 489 , AA= 0.30984E-03 BB= 0.16949E-01
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- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 548 , AA= 0.30984E-03 BB= 0.16949E-01
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- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 509 , AA= 0.30984E-03 BB= 0.16949E-01
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- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 613 , AA= 0.30984E-03 BB= 0.16949E-01
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Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
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Radius for shape functions = sphere core radius
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Radial grid used for partial waves is grid 1
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Radial grid used for projectors is grid 2
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Radial grid used for (t)core density is grid 3
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Radial grid used for Vloc is grid 4
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Compensation charge density is taken into account in XC energy/potential
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pspatm: atomic psp has been read and splines computed
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5.32753584E+03 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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_setup2: Arith. and geom. avg. npw (full set) are 270.500 270.474
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================================================================================
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--- !BeginCycle
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iteration_state: {dtset: 1, }
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solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 10, }
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tolerances: {tolvrs: 1.00E-07, }
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...
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iter Etot(hartree) deltaE(h) residm nres2 magn
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ETOT 1 -366.70302447187 -3.67E+02 7.41E+00 9.66E+00 0.385
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ETOT 2 -371.53063429293 -4.83E+00 6.42E-03 3.43E+01 0.178
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ETOT 3 -371.47661234431 5.40E-02 8.07E-04 3.22E+01 0.166
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ETOT 4 -371.12434191116 3.52E-01 4.08E-02 1.18E+01 0.198
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ETOT 5 -370.97197509550 1.52E-01 1.08E-02 9.45E+00 0.075
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ETOT 6 -370.91618816561 5.58E-02 2.63E-02 1.05E+01 0.430
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ETOT 7 -370.84937732140 6.68E-02 4.25E-03 1.75E+00 0.016
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ETOT 8 -370.81743468697 3.19E-02 1.98E-03 1.27E-01 0.001
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ETOT 9 -370.81650428386 9.30E-04 4.76E-04 9.04E-02 0.005
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ETOT 10 -370.81803862892 -1.53E-03 1.83E-04 1.04E-01 0.026
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ETOT 11 -370.81681360868 1.23E-03 2.38E-04 8.05E-02 0.003
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ETOT 12 -370.81652280992 2.91E-04 2.99E-05 1.08E-02 0.018
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ETOT 13 -370.81667932523 -1.57E-04 1.21E-05 3.48E-03 0.015
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ETOT 14 -370.81676309203 -8.38E-05 7.05E-06 5.48E-03 0.009
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ETOT 15 -370.81670492226 5.82E-05 4.54E-06 4.73E-04 0.009
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ETOT 16 -370.81672153402 -1.66E-05 5.33E-07 4.36E-04 0.006
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ETOT 17 -370.81674327733 -2.17E-05 2.17E-06 6.42E-04 0.003
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ETOT 18 -370.81676223993 -1.90E-05 7.48E-06 4.97E-04 0.000
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ETOT 19 -370.81676218076 5.92E-08 1.28E-06 1.58E-04 0.004
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ETOT 20 -370.81676277476 -5.94E-07 3.02E-07 5.34E-05 0.004
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= 2.52890988E-02 sigma(3 2)= -1.64583548E-04
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sigma(2 2)= 2.52890988E-02 sigma(3 1)= -1.64583548E-04
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sigma(3 3)= 2.52890988E-02 sigma(2 1)= 1.64583548E-04
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|
|
scprqt: WARNING -
|
|
nstep= 20 was not enough SCF cycles to converge;
|
|
density residual= 5.338E-05 exceeds tolvrs= 1.000E-07
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.9600000, 3.9600000, ]
|
|
- [ 3.9600000, 0.0000000, 3.9600000, ]
|
|
- [ 7.9200000, 7.9200000, 0.0000000, ]
|
|
lattice_lengths: [ 5.60029, 5.60029, 11.20057, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.4839654E+02
|
|
convergence: {deltae: -5.940E-07, res2: 5.338E-05, residm: 3.022E-07, diffor: null, }
|
|
etotal : -3.70816763E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.79455715E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.52890988E-02, 1.64583548E-04, -1.64583548E-04, ]
|
|
- [ 1.64583548E-04, 2.52890988E-02, -1.64583548E-04, ]
|
|
- [ -1.64583548E-04, -1.64583548E-04, 2.52890988E-02, ]
|
|
pressure_GPa: -7.4403E+02
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
|
|
- [ -2.7711E-17, 2.7711E-17, 5.0000E-01, Ni]
|
|
- [ 5.0000E-01, 5.0000E-01, 2.5000E-01, O]
|
|
- [ 5.0000E-01, 5.0000E-01, 7.5000E-01, O]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 1.59365839E-30, 1.59365839E-30, -2.12487786E-30, ]
|
|
- [ -9.03073090E-30, -9.03073090E-30, 1.06243893E-29, ]
|
|
- [ 3.71853625E-30, 3.71853625E-30, -4.24975572E-30, ]
|
|
- [ 3.71853625E-30, 3.71853625E-30, -4.24975572E-30, ]
|
|
force_length_stats: {min: 3.09751514E-30, max: 1.66128218E-29, mean: 8.30824422E-30, }
|
|
...
|
|
|
|
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 2.30000 8.603196 8.604133 17.207329 -0.000937
|
|
2 2.30000 8.602536 8.598840 17.201376 0.003696
|
|
3 1.21105 1.709406 1.708989 3.418395 0.000417
|
|
4 1.21105 1.709406 1.708989 3.418395 0.000417
|
|
---------------------------------------------------------------------
|
|
Sum: 20.624544 20.620951 41.245495 0.003592
|
|
Total magnetization (from the atomic spheres): 0.003592
|
|
Total magnetization (exact up - dn): 0.003928
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 21.863250763855792
|
|
Compensation charge over fft grid = 21.865320298975913
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
-2.93114 -0.97740 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00079 0.00079 0.00000 0.00079 ...
|
|
-0.97740 -0.57341 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 0.00024 0.00000 0.00024 ...
|
|
0.00000 0.00000 -2.37104 0.00072 -0.00072 -0.53074 0.00018 -0.00018 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00072 -2.37104 0.00072 0.00018 -0.53074 0.00018 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00072 0.00072 -2.37104 -0.00018 0.00018 -0.53074 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.53074 0.00018 -0.00018 -0.32445 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00018 -0.53074 0.00018 0.00005 -0.32445 0.00005 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00018 0.00018 -0.53074 -0.00005 0.00005 -0.32445 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00079 -0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.43401 0.00044 0.00050 0.00044 ...
|
|
0.00079 0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00044 -0.43401 0.00025 -0.00044 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00050 0.00025 -0.43969 0.00025 ...
|
|
0.00079 0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00044 -0.00044 0.00025 -0.43401 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
-2.93116 -0.97740 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00079 0.00079 0.00000 0.00079 ...
|
|
-0.97740 -0.57341 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 0.00024 0.00000 0.00024 ...
|
|
0.00000 0.00000 -2.37104 0.00072 -0.00072 -0.53075 0.00018 -0.00018 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00072 -2.37104 0.00072 0.00018 -0.53075 0.00018 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00072 0.00072 -2.37104 -0.00018 0.00018 -0.53075 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.53075 0.00018 -0.00018 -0.32445 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00018 -0.53075 0.00018 0.00005 -0.32445 0.00005 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00018 0.00018 -0.53075 -0.00005 0.00005 -0.32445 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00079 -0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.43399 0.00044 0.00050 0.00044 ...
|
|
0.00079 0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00044 -0.43399 0.00025 -0.00044 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00050 0.00025 -0.43973 0.00025 ...
|
|
0.00079 0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00044 -0.00044 0.00025 -0.43399 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 1
|
|
0.65282 1.09997 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 ...
|
|
1.09997 1.85033 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00000 0.00002 ...
|
|
-0.00000 -0.00000 -0.32633 -0.00007 0.00007 -0.38031 -0.00009 0.00009 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00007 -0.32633 -0.00007 -0.00009 -0.38031 -0.00009 0.00000 0.00000 -0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00007 -0.00007 -0.32633 0.00009 -0.00009 -0.38031 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 -0.38031 -0.00009 0.00009 -0.41178 -0.00013 0.00013 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00009 -0.38031 -0.00009 -0.00013 -0.41178 -0.00013 0.00000 0.00000 -0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00009 -0.00009 -0.38031 0.00013 -0.00013 -0.41178 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
-0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01867 -0.00001 -0.00001 -0.00001 ...
|
|
0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.01867 -0.00000 0.00001 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.01879 -0.00000 ...
|
|
0.00001 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.01867 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 2
|
|
0.65281 1.09995 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 ...
|
|
1.09995 1.85030 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 ...
|
|
0.00000 0.00000 -0.32632 -0.00007 0.00007 -0.38029 -0.00009 0.00009 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 -0.00007 -0.32632 -0.00007 -0.00009 -0.38029 -0.00009 -0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00007 -0.00007 -0.32632 0.00009 -0.00009 -0.38029 -0.00000 -0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.38029 -0.00009 0.00009 -0.41175 -0.00013 0.00013 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 -0.00009 -0.38029 -0.00009 -0.00013 -0.41175 -0.00013 -0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00009 -0.00009 -0.38029 0.00013 -0.00013 -0.41175 -0.00000 -0.00000 0.00000 0.00000 ...
|
|
-0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01867 -0.00001 -0.00001 -0.00001 ...
|
|
0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.01867 -0.00000 0.00001 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.01879 -0.00000 ...
|
|
0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.01867 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
1.00360 -0.03398 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00030 -0.00030 0.00000 -0.00030 ...
|
|
-0.03398 0.15061 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00038 0.00038 0.00000 0.00038 ...
|
|
0.00000 0.00000 0.85337 0.00069 -0.00069 0.21362 -0.00107 0.00107 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00069 0.85337 0.00069 -0.00107 0.21362 -0.00107 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00069 0.00069 0.85337 0.00107 -0.00107 0.21362 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.21362 -0.00107 0.00107 0.13973 0.00019 -0.00019 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00107 0.21362 -0.00107 0.00019 0.13973 0.00019 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00107 -0.00107 0.21362 -0.00019 0.00019 0.13973 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00030 -0.00038 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.91229 0.00305 0.00303 0.00305 ...
|
|
-0.00030 0.00038 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00305 0.91229 0.00151 -0.00305 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00303 0.00151 0.68144 0.00151 ...
|
|
-0.00030 0.00038 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00305 -0.00305 0.00151 0.91229 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
1.00352 -0.03387 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00031 -0.00031 0.00000 -0.00031 ...
|
|
-0.03387 0.15057 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00039 0.00039 0.00000 0.00039 ...
|
|
0.00000 0.00000 0.85325 0.00069 -0.00069 0.21379 -0.00107 0.00107 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00069 0.85325 0.00069 -0.00107 0.21379 -0.00107 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00069 0.00069 0.85325 0.00107 -0.00107 0.21379 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.21379 -0.00107 0.00107 0.13980 0.00021 -0.00021 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00107 0.21379 -0.00107 0.00021 0.13980 0.00021 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00107 -0.00107 0.21379 -0.00021 0.00021 0.13980 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00031 -0.00039 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.91220 0.00306 0.00300 0.00306 ...
|
|
-0.00031 0.00039 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00306 0.91220 0.00150 -0.00306 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00300 0.00150 0.68205 0.00150 ...
|
|
-0.00031 0.00039 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00306 -0.00306 0.00150 0.91220 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 1
|
|
1.23049 -0.11358 0.00002 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00893 -0.00893 0.00000 -0.00893 ...
|
|
-0.11358 0.03857 -0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00220 0.00220 0.00000 0.00220 ...
|
|
0.00002 -0.00002 2.09853 -0.01446 0.01446 -0.70177 0.00698 -0.00698 0.00003 -0.00003 -0.00000 -0.00000 ...
|
|
-0.00002 0.00002 -0.01446 2.09853 -0.01446 0.00698 -0.70177 0.00698 -0.00000 0.00003 -0.00000 0.00003 ...
|
|
0.00002 -0.00002 0.01446 -0.01446 2.09853 -0.00698 0.00698 -0.70177 0.00003 -0.00000 -0.00000 -0.00003 ...
|
|
-0.00001 0.00001 -0.70177 0.00698 -0.00698 0.24203 -0.00345 0.00345 -0.00001 0.00001 -0.00000 0.00000 ...
|
|
0.00001 -0.00001 0.00698 -0.70177 0.00698 -0.00345 0.24203 -0.00345 0.00000 -0.00001 -0.00000 -0.00001 ...
|
|
-0.00001 0.00001 -0.00698 0.00698 -0.70177 0.00345 -0.00345 0.24203 -0.00001 0.00000 -0.00000 0.00001 ...
|
|
0.00893 -0.00220 0.00003 -0.00000 0.00003 -0.00001 0.00000 -0.00001 0.16694 0.01016 -0.00290 0.01016 ...
|
|
-0.00893 0.00220 -0.00003 0.00003 -0.00000 0.00001 -0.00001 0.00000 0.01016 0.16694 -0.00145 -0.01016 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00290 -0.00145 0.33744 -0.00145 ...
|
|
-0.00893 0.00220 -0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.01016 -0.01016 -0.00145 0.16694 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 2
|
|
1.23053 -0.11359 0.00005 -0.00005 0.00005 -0.00002 0.00002 -0.00002 0.00891 -0.00891 0.00000 -0.00891 ...
|
|
-0.11359 0.03854 -0.00012 0.00012 -0.00012 0.00003 -0.00003 0.00003 -0.00218 0.00218 0.00000 0.00218 ...
|
|
0.00005 -0.00012 2.09820 -0.01438 0.01438 -0.70173 0.00696 -0.00696 -0.00001 0.00001 -0.00021 -0.00004 ...
|
|
-0.00005 0.00012 -0.01438 2.09820 -0.01438 0.00696 -0.70173 0.00696 -0.00004 -0.00001 -0.00042 -0.00001 ...
|
|
0.00005 -0.00012 0.01438 -0.01438 2.09820 -0.00696 0.00696 -0.70173 -0.00001 -0.00004 -0.00021 0.00001 ...
|
|
-0.00002 0.00003 -0.70173 0.00696 -0.00696 0.24203 -0.00345 0.00345 0.00001 -0.00001 0.00005 0.00001 ...
|
|
0.00002 -0.00003 0.00696 -0.70173 0.00696 -0.00345 0.24203 -0.00345 0.00001 0.00001 0.00009 0.00001 ...
|
|
-0.00002 0.00003 -0.00696 0.00696 -0.70173 0.00345 -0.00345 0.24203 0.00001 0.00001 0.00005 -0.00001 ...
|
|
0.00891 -0.00218 -0.00001 -0.00004 -0.00001 0.00001 0.00001 0.00001 0.16692 0.01016 -0.00291 0.01016 ...
|
|
-0.00891 0.00218 0.00001 -0.00001 -0.00004 -0.00001 0.00001 0.00001 0.01016 0.16692 -0.00146 -0.01016 ...
|
|
0.00000 0.00000 -0.00021 -0.00042 -0.00021 0.00005 0.00009 0.00005 -0.00291 -0.00146 0.33722 -0.00146 ...
|
|
-0.00891 0.00218 -0.00004 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.01016 -0.01016 -0.00146 0.16692 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.028E-08; max= 30.218E-08
|
|
reduced coordinates (array xred) for 4 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
-0.000000000000 0.000000000000 0.500000000000
|
|
0.500000000000 0.500000000000 0.250000000000
|
|
0.500000000000 0.500000000000 0.750000000000
|
|
rms dE/dt= 5.9201E-29; max dE/dt= 2.0195E-28; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 -0.000000000000 -0.000000000000 0.000000000000
|
|
3 0.000000000000 0.000000000000 0.000000000000
|
|
4 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 2.09554174601640 2.09554174601640 -0.00000000000000
|
|
3 2.09554174601640 2.09554174601640 2.09554174601640
|
|
4 4.19108349203280 4.19108349203280 2.09554174601640
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
3 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
4 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 5.6051416E-30 1.0624389E-29 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
3 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
4 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 2.8822794E-28 5.4632802E-28 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.920000000000 7.920000000000 7.920000000000 bohr
|
|
= 4.191083492033 4.191083492033 4.191083492033 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.17946 Average Vxc (hartree)= -0.52303
|
|
Magnetization (Bohr magneton)= 3.92826182E-03
|
|
Total spin up = 2.40019641E+01 Total spin down = 2.39980359E+01
|
|
Eigenvalues (hartree) for nkpt= 3 k points, SPIN UP:
|
|
kpt# 1, nband= 28, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-3.58810 -3.58154 -2.18468 -2.18265 -2.18148 -2.17846 -2.17393 -2.16628
|
|
-0.52705 -0.49620 -0.03771 -0.01132 0.00314 0.00506 0.03637 0.04213
|
|
0.08616 0.10851 0.12400 0.12994 0.13508 0.15160 0.16357 0.17526
|
|
0.18142 0.22923 0.40216 0.59824
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 0.99999 0.99568 0.93285 0.65374
|
|
0.42663 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues (hartree) for nkpt= 3 k points, SPIN DOWN:
|
|
kpt# 1, nband= 28, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-3.58803 -3.58147 -2.18461 -2.18259 -2.18142 -2.17838 -2.17386 -2.16621
|
|
-0.52700 -0.49615 -0.03768 -0.01128 0.00318 0.00512 0.03642 0.04218
|
|
0.08621 0.10857 0.12405 0.12999 0.13512 0.15166 0.16363 0.17533
|
|
0.18149 0.22930 0.40219 0.59826
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 0.99999 0.99561 0.93213 0.65123
|
|
0.42413 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 : 4.47267798682304E+01
|
|
hartree : 5.42401575670392E+01
|
|
xc : -3.18976945526994E+01
|
|
Ewald energy : -2.38122809319194E+02
|
|
psp_core : 2.14477051759375E+01
|
|
local_psp : -1.48789619205520E+02
|
|
spherical_terms : -7.24090896708866E+01
|
|
internal : -3.70804570137093E+02
|
|
'-kT*entropy' : -1.29956451125279E-02
|
|
total_energy : -3.70817565782205E+02
|
|
total_energy_eV : -1.00904591245304E+04
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 1, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -4.03449778582642E+01
|
|
Ewald energy : -2.38122809319194E+02
|
|
psp_core : 2.14477051759375E+01
|
|
xc_dc : -4.42657215856788E+01
|
|
spherical_terms : -6.95179635424478E+01
|
|
internal : -3.70803767129647E+02
|
|
'-kT*entropy' : -1.29956451125279E-02
|
|
total_energy_dc : -3.70816762774760E+02
|
|
total_energy_dc_eV : -1.00904372735865E+04
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.52890988E-02 sigma(3 2)= -1.64583548E-04
|
|
sigma(2 2)= 2.52890988E-02 sigma(3 1)= -1.64583548E-04
|
|
sigma(3 3)= 2.52890988E-02 sigma(2 1)= 1.64583548E-04
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -7.4403E+02 GPa]
|
|
- sigma(1 1)= 7.44030848E+02 sigma(3 2)= -4.84221436E+00
|
|
- sigma(2 2)= 7.44030848E+02 sigma(3 1)= -4.84221436E+00
|
|
- sigma(3 3)= 7.44030848E+02 sigma(2 1)= 4.84221436E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 4, nkpt: 3, mband: 28, nsppol: 2, nspinor: 1, nspden: 2, mpw: 277, }
|
|
cutoff_energies: {ecut: 8.0, pawecutdg: 10.0, }
|
|
electrons: {nelect: 4.80000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.50000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.9600000 3.9600000 G(1)= -0.1262626 0.1262626 0.1262626
|
|
R(2)= 3.9600000 0.0000000 3.9600000 G(2)= 0.1262626 -0.1262626 0.1262626
|
|
R(3)= 7.9200000 7.9200000 0.0000000 G(3)= 0.0631313 0.0631313 -0.0631313
|
|
Unit cell volume ucvol= 2.4839654E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 32
|
|
ecut(hartree)= 8.000 => boxcut(ratio)= 2.24388
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 10.069997 Hartrees makes boxcut=2
|
|
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 32
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.00699
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 270.500 270.474
|
|
|
|
- ( number of procs used in dmft ) = 1
|
|
|
|
|
|
******************************************
|
|
DFT+DMFT Method is used
|
|
******************************************
|
|
|
|
DMFT uses the Hubbard one solver
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-07, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2 magn
|
|
ETOT 1 -366.72263400018 -3.67E+02 7.51E+00 8.90E+00 0.204
|
|
ETOT 2 -371.56355021070 -4.84E+00 1.59E-02 3.54E+01 0.034
|
|
ETOT 3 -371.55513826934 8.41E-03 6.62E-04 3.51E+01 0.032
|
|
ETOT 4 -371.23729630930 3.18E-01 8.26E-02 1.46E+01 0.410
|
|
ETOT 5 -371.02022735352 2.17E-01 1.53E-02 1.07E+01 0.087
|
|
ETOT 6 -371.04234667915 -2.21E-02 3.74E-02 1.82E+01 0.426
|
|
ETOT 7 -370.92569525666 1.17E-01 8.88E-03 8.72E+00 0.300
|
|
ETOT 8 -370.86289590042 6.28E-02 9.03E-04 3.19E+00 0.132
|
|
ETOT 9 -370.84779018595 1.51E-02 4.43E-04 3.00E+00 0.161
|
|
ETOT 10 -370.81828103346 2.95E-02 1.19E-03 1.68E-01 0.009
|
|
ETOT 11 -370.81792117601 3.60E-04 3.93E-04 2.21E-01 0.026
|
|
ETOT 12 -370.81732680831 5.94E-04 4.68E-04 1.04E-01 0.028
|
|
ETOT 13 -370.81648292536 8.44E-04 8.42E-05 2.69E-03 0.001
|
|
ETOT 14 -370.81657310706 -9.02E-05 3.57E-06 2.43E-03 0.000
|
|
ETOT 15 -370.81660073348 -2.76E-05 4.84E-06 4.69E-03 0.001
|
|
ETOT 16 -370.81667669565 -7.60E-05 1.10E-05 1.57E-03 0.003
|
|
ETOT 17 -370.81670054979 -2.39E-05 2.26E-06 4.40E-04 0.001
|
|
ETOT 18 -370.81676334127 -6.28E-05 1.08E-05 2.69E-03 0.001
|
|
ETOT 19 -370.81675752652 5.81E-06 8.81E-06 1.62E-04 0.005
|
|
ETOT 20 -370.81676118674 -3.66E-06 1.32E-06 6.08E-05 0.005
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.52846476E-02 sigma(3 2)= -1.64465158E-04
|
|
sigma(2 2)= 2.52846476E-02 sigma(3 1)= -1.64465158E-04
|
|
sigma(3 3)= 2.52846476E-02 sigma(2 1)= 1.64465158E-04
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 20 was not enough SCF cycles to converge;
|
|
density residual= 6.081E-05 exceeds tolvrs= 1.000E-07
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.9600000, 3.9600000, ]
|
|
- [ 3.9600000, 0.0000000, 3.9600000, ]
|
|
- [ 7.9200000, 7.9200000, 0.0000000, ]
|
|
lattice_lengths: [ 5.60029, 5.60029, 11.20057, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.4839654E+02
|
|
convergence: {deltae: -3.660E-06, res2: 6.081E-05, residm: 1.321E-06, diffor: 0.000E+00, }
|
|
etotal : -3.70816761E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.79402772E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.52846476E-02, 1.64465158E-04, -1.64465158E-04, ]
|
|
- [ 1.64465158E-04, 2.52846476E-02, -1.64465158E-04, ]
|
|
- [ -1.64465158E-04, -1.64465158E-04, 2.52846476E-02, ]
|
|
pressure_GPa: -7.4390E+02
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
|
|
- [ -2.7711E-17, 2.7711E-17, 5.0000E-01, Ni]
|
|
- [ 5.0000E-01, 5.0000E-01, 2.5000E-01, O]
|
|
- [ 5.0000E-01, 5.0000E-01, 7.5000E-01, O]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
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 2.30000 8.613645 8.593741 17.207387 0.019904
|
|
2 2.30000 8.592371 8.608620 17.200990 -0.016249
|
|
3 1.21105 1.709548 1.708985 3.418533 0.000563
|
|
4 1.21105 1.709548 1.708985 3.418533 0.000563
|
|
---------------------------------------------------------------------
|
|
Sum: 20.625112 20.620332 41.245444 0.004781
|
|
Total magnetization (from the atomic spheres): 0.004781
|
|
Total magnetization (exact up - dn): 0.005215
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 21.863281216752750
|
|
Compensation charge over fft grid = 21.865507710233953
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
-2.93154 -0.97753 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00079 0.00079 0.00000 0.00079 ...
|
|
-0.97753 -0.57339 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 0.00024 0.00000 0.00024 ...
|
|
0.00000 0.00000 -2.37153 0.00072 -0.00072 -0.53086 0.00018 -0.00018 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00072 -2.37153 0.00072 0.00018 -0.53086 0.00018 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00072 0.00072 -2.37153 -0.00018 0.00018 -0.53086 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.53086 0.00018 -0.00018 -0.32445 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00018 -0.53086 0.00018 0.00005 -0.32445 0.00005 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00018 0.00018 -0.53086 -0.00005 0.00005 -0.32445 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00079 -0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.43432 0.00044 0.00049 0.00044 ...
|
|
0.00079 0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00044 -0.43432 0.00025 -0.00044 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00049 0.00025 -0.44027 0.00025 ...
|
|
0.00079 0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00044 -0.00044 0.00025 -0.43432 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
-2.93103 -0.97732 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00078 0.00078 0.00000 0.00078 ...
|
|
-0.97732 -0.57340 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 0.00023 0.00000 0.00023 ...
|
|
0.00000 0.00000 -2.37084 0.00071 -0.00071 -0.53066 0.00018 -0.00018 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00071 -2.37084 0.00071 0.00018 -0.53066 0.00018 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00071 0.00071 -2.37084 -0.00018 0.00018 -0.53066 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.53066 0.00018 -0.00018 -0.32443 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00018 -0.53066 0.00018 0.00005 -0.32443 0.00005 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00018 0.00018 -0.53066 -0.00005 0.00005 -0.32443 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00078 -0.00023 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.43390 0.00044 0.00049 0.00044 ...
|
|
0.00078 0.00023 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00044 -0.43390 0.00025 -0.00044 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00049 0.00025 -0.43938 0.00025 ...
|
|
0.00078 0.00023 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00044 -0.00044 0.00025 -0.43390 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 1
|
|
0.65283 1.09997 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 ...
|
|
1.09997 1.85034 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00002 ...
|
|
0.00001 0.00001 -0.32634 -0.00007 0.00007 -0.38032 -0.00009 0.00009 -0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00001 -0.00001 -0.00007 -0.32634 -0.00007 -0.00009 -0.38032 -0.00009 0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00001 0.00001 0.00007 -0.00007 -0.32634 0.00009 -0.00009 -0.38032 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00001 0.00001 -0.38032 -0.00009 0.00009 -0.41180 -0.00013 0.00013 -0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00001 -0.00001 -0.00009 -0.38032 -0.00009 -0.00013 -0.41180 -0.00013 0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00001 0.00001 0.00009 -0.00009 -0.38032 0.00013 -0.00013 -0.41180 -0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.01867 -0.00001 -0.00001 -0.00001 ...
|
|
0.00001 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.01867 -0.00000 0.00001 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.01879 -0.00000 ...
|
|
0.00001 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.01867 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 2
|
|
0.65281 1.09995 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 ...
|
|
1.09995 1.85030 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00002 ...
|
|
-0.00000 -0.00001 -0.32632 -0.00007 0.00007 -0.38029 -0.00009 0.00009 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00001 -0.00007 -0.32632 -0.00007 -0.00009 -0.38029 -0.00009 0.00000 0.00000 -0.00000 0.00000 ...
|
|
-0.00000 -0.00001 0.00007 -0.00007 -0.32632 0.00009 -0.00009 -0.38029 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
-0.00001 -0.00001 -0.38029 -0.00009 0.00009 -0.41176 -0.00013 0.00013 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00001 0.00001 -0.00009 -0.38029 -0.00009 -0.00013 -0.41176 -0.00013 0.00000 0.00000 -0.00000 0.00000 ...
|
|
-0.00001 -0.00001 0.00009 -0.00009 -0.38029 0.00013 -0.00013 -0.41176 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
-0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01867 -0.00001 -0.00001 -0.00001 ...
|
|
0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.01867 -0.00000 0.00001 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.01879 -0.00000 ...
|
|
0.00001 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.01867 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
1.00356 -0.03389 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00030 -0.00030 0.00000 -0.00030 ...
|
|
-0.03389 0.15039 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00037 0.00037 0.00000 0.00037 ...
|
|
0.00000 0.00000 0.85337 0.00069 -0.00069 0.21365 -0.00108 0.00108 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00069 0.85337 0.00069 -0.00108 0.21365 -0.00108 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00069 0.00069 0.85337 0.00108 -0.00108 0.21365 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.21365 -0.00108 0.00108 0.13964 0.00022 -0.00022 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00108 0.21365 -0.00108 0.00022 0.13964 0.00022 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00108 -0.00108 0.21365 -0.00022 0.00022 0.13964 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00030 -0.00037 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.91259 0.00302 0.00305 0.00302 ...
|
|
-0.00030 0.00037 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00302 0.91259 0.00152 -0.00302 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00305 0.00152 0.68667 0.00152 ...
|
|
-0.00030 0.00037 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00302 -0.00302 0.00152 0.91259 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
1.00354 -0.03390 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00030 -0.00030 0.00000 -0.00030 ...
|
|
-0.03390 0.15059 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00038 0.00038 0.00000 0.00038 ...
|
|
0.00000 0.00000 0.85328 0.00067 -0.00067 0.21374 -0.00104 0.00104 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00067 0.85328 0.00067 -0.00104 0.21374 -0.00104 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00067 0.00067 0.85328 0.00104 -0.00104 0.21374 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.21374 -0.00104 0.00104 0.13983 0.00019 -0.00019 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00104 0.21374 -0.00104 0.00019 0.13983 0.00019 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00104 -0.00104 0.21374 -0.00019 0.00019 0.13983 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00030 -0.00038 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.91192 0.00312 0.00300 0.00312 ...
|
|
-0.00030 0.00038 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00312 0.91192 0.00150 -0.00312 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00300 0.00150 0.67695 0.00150 ...
|
|
-0.00030 0.00038 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00312 -0.00312 0.00150 0.91192 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 1
|
|
1.23058 -0.11360 0.00027 -0.00027 0.00027 -0.00011 0.00011 -0.00011 0.00892 -0.00892 0.00000 -0.00892 ...
|
|
-0.11360 0.03857 -0.00056 0.00056 -0.00056 0.00013 -0.00013 0.00013 -0.00220 0.00220 0.00000 0.00220 ...
|
|
0.00027 -0.00056 2.09886 -0.01446 0.01446 -0.70189 0.00698 -0.00698 -0.00009 0.00009 -0.00075 -0.00017 ...
|
|
-0.00027 0.00056 -0.01446 2.09886 -0.01446 0.00698 -0.70189 0.00698 -0.00017 -0.00009 -0.00149 -0.00009 ...
|
|
0.00027 -0.00056 0.01446 -0.01446 2.09886 -0.00698 0.00698 -0.70189 -0.00009 -0.00017 -0.00075 0.00009 ...
|
|
-0.00011 0.00013 -0.70189 0.00698 -0.00698 0.24207 -0.00345 0.00345 0.00004 -0.00004 0.00015 0.00004 ...
|
|
0.00011 -0.00013 0.00698 -0.70189 0.00698 -0.00345 0.24207 -0.00345 0.00004 0.00004 0.00030 0.00004 ...
|
|
-0.00011 0.00013 -0.00698 0.00698 -0.70189 0.00345 -0.00345 0.24207 0.00004 0.00004 0.00015 -0.00004 ...
|
|
0.00892 -0.00220 -0.00009 -0.00017 -0.00009 0.00004 0.00004 0.00004 0.16695 0.01017 -0.00290 0.01017 ...
|
|
-0.00892 0.00220 0.00009 -0.00009 -0.00017 -0.00004 0.00004 0.00004 0.01017 0.16695 -0.00145 -0.01017 ...
|
|
0.00000 0.00000 -0.00075 -0.00149 -0.00075 0.00015 0.00030 0.00015 -0.00290 -0.00145 0.33756 -0.00145 ...
|
|
-0.00892 0.00220 -0.00017 -0.00009 0.00009 0.00004 0.00004 -0.00004 0.01017 -0.01017 -0.00145 0.16695 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 2
|
|
1.23061 -0.11362 -0.00019 0.00019 -0.00019 0.00008 -0.00008 0.00008 0.00891 -0.00891 0.00000 -0.00891 ...
|
|
-0.11362 0.03853 0.00039 -0.00039 0.00039 -0.00009 0.00009 -0.00009 -0.00218 0.00218 0.00000 0.00218 ...
|
|
-0.00019 0.00039 2.09839 -0.01437 0.01437 -0.70183 0.00696 -0.00696 0.00011 -0.00011 0.00046 0.00013 ...
|
|
0.00019 -0.00039 -0.01437 2.09839 -0.01437 0.00696 -0.70183 0.00696 0.00013 0.00011 0.00092 0.00011 ...
|
|
-0.00019 0.00039 0.01437 -0.01437 2.09839 -0.00696 0.00696 -0.70183 0.00011 0.00013 0.00046 -0.00011 ...
|
|
0.00008 -0.00009 -0.70183 0.00696 -0.00696 0.24208 -0.00345 0.00345 -0.00004 0.00004 -0.00008 -0.00003 ...
|
|
-0.00008 0.00009 0.00696 -0.70183 0.00696 -0.00345 0.24208 -0.00345 -0.00003 -0.00004 -0.00016 -0.00004 ...
|
|
0.00008 -0.00009 -0.00696 0.00696 -0.70183 0.00345 -0.00345 0.24208 -0.00004 -0.00003 -0.00008 0.00004 ...
|
|
0.00891 -0.00218 0.00011 0.00013 0.00011 -0.00004 -0.00003 -0.00004 0.16691 0.01016 -0.00292 0.01016 ...
|
|
-0.00891 0.00218 -0.00011 0.00011 0.00013 0.00004 -0.00004 -0.00003 0.01016 0.16691 -0.00146 -0.01016 ...
|
|
0.00000 0.00000 0.00046 0.00092 0.00046 -0.00008 -0.00016 -0.00008 -0.00292 -0.00146 0.33727 -0.00146 ...
|
|
-0.00891 0.00218 0.00013 0.00011 -0.00011 -0.00003 -0.00004 0.00004 0.01016 -0.01016 -0.00146 0.16691 ...
|
|
... only 12 components have been written...
|
|
|
|
"PAW+U" part of augmentation waves occupancies Rhoij:
|
|
Atom # 1 - L=2 ONLY - Spin component 1
|
|
0.91259 0.00302 0.00305 0.00302 0.00000
|
|
0.00302 0.91259 0.00152 -0.00302 -0.00264
|
|
0.00305 0.00152 0.68667 0.00152 0.00000
|
|
0.00302 -0.00302 0.00152 0.91259 0.00264
|
|
0.00000 -0.00264 0.00000 0.00264 0.68667
|
|
Atom # 1 - L=2 ONLY - Spin component 2
|
|
0.91192 0.00312 0.00300 0.00312 0.00000
|
|
0.00312 0.91192 0.00150 -0.00312 -0.00260
|
|
0.00300 0.00150 0.67695 0.00150 0.00000
|
|
0.00312 -0.00312 0.00150 0.91192 0.00260
|
|
0.00000 -0.00260 0.00000 0.00260 0.67695
|
|
Atom # 2 - L=2 ONLY - Spin component 1
|
|
0.91193 0.00310 0.00308 0.00310 0.00000
|
|
0.00310 0.91193 0.00154 -0.00310 -0.00266
|
|
0.00308 0.00154 0.67610 0.00154 0.00000
|
|
0.00310 -0.00310 0.00154 0.91193 0.00266
|
|
0.00000 -0.00266 0.00000 0.00266 0.67610
|
|
Atom # 2 - L=2 ONLY - Spin component 2
|
|
0.91233 0.00306 0.00300 0.00306 0.00000
|
|
0.00306 0.91233 0.00150 -0.00306 -0.00260
|
|
0.00300 0.00150 0.68440 0.00150 0.00000
|
|
0.00306 -0.00306 0.00150 0.91233 0.00260
|
|
0.00000 -0.00260 0.00000 0.00260 0.68440
|
|
|
|
---------- DFT+U DATA ---------------------------------------------------
|
|
|
|
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
|
|
|
|
(This is PAW atomic orbital occupations)
|
|
(For Wannier orbital occupations, refer to DFT+DMFT occupations above)
|
|
Atom 1. Occ. for lpawu and for spin 1 = 3.94961
|
|
Atom 1. Occ. for lpawu and for spin 2 = 3.92898
|
|
=> On atom 1, local Mag. for lpawu is -0.020632
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.87674 0.00290 0.00293 0.00290 0.00000
|
|
0.00290 0.87674 0.00146 -0.00290 -0.00254
|
|
0.00293 0.00146 0.65970 0.00146 0.00000
|
|
0.00290 -0.00290 0.00146 0.87674 0.00254
|
|
0.00000 -0.00254 0.00000 0.00254 0.65970
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.87609 0.00299 0.00289 0.00299 0.00000
|
|
0.00299 0.87609 0.00144 -0.00299 -0.00250
|
|
0.00289 0.00144 0.65035 0.00144 0.00000
|
|
0.00299 -0.00299 0.00144 0.87609 0.00250
|
|
0.00000 -0.00250 0.00000 0.00250 0.65035
|
|
|
|
|
|
====== For Atom 2, occupations for correlated orbitals. lpawu = 2
|
|
|
|
(This is PAW atomic orbital occupations)
|
|
(For Wannier orbital occupations, refer to DFT+DMFT occupations above)
|
|
Atom 2. Occ. for lpawu and for spin 1 = 3.92739
|
|
Atom 2. Occ. for lpawu and for spin 2 = 3.94448
|
|
=> On atom 2, local Mag. for lpawu is 0.017082
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.87610 0.00297 0.00296 0.00297 0.00000
|
|
0.00297 0.87610 0.00148 -0.00297 -0.00256
|
|
0.00296 0.00148 0.64954 0.00148 0.00000
|
|
0.00297 -0.00297 0.00148 0.87610 0.00256
|
|
0.00000 -0.00256 0.00000 0.00256 0.64954
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.87649 0.00294 0.00289 0.00294 0.00000
|
|
0.00294 0.87649 0.00144 -0.00294 -0.00250
|
|
0.00289 0.00144 0.65751 0.00144 0.00000
|
|
0.00294 -0.00294 0.00144 0.87649 0.00250
|
|
0.00000 -0.00250 0.00000 0.00250 0.65751
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 35.525E-08; max= 13.212E-07
|
|
reduced coordinates (array xred) for 4 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
-0.000000000000 0.000000000000 0.500000000000
|
|
0.500000000000 0.500000000000 0.250000000000
|
|
0.500000000000 0.500000000000 0.750000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
3 0.000000000000 0.000000000000 0.000000000000
|
|
4 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 2.09554174601640 2.09554174601640 -0.00000000000000
|
|
3 2.09554174601640 2.09554174601640 2.09554174601640
|
|
4 4.19108349203280 4.19108349203280 2.09554174601640
|
|
length scales= 7.920000000000 7.920000000000 7.920000000000 bohr
|
|
= 4.191083492033 4.191083492033 4.191083492033 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.17940 Average Vxc (hartree)= -0.52303
|
|
Magnetization (Bohr magneton)= 5.21506430E-03
|
|
Total spin up = 2.40026075E+01 Total spin down = 2.39973925E+01
|
|
Eigenvalues (hartree) for nkpt= 3 k points, SPIN UP:
|
|
kpt# 1, nband= 28, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-3.58819 -3.58155 -2.18477 -2.18279 -2.18159 -2.17848 -2.17398 -2.16633
|
|
-0.52712 -0.49628 -0.03775 -0.01138 0.00308 0.00499 0.03631 0.04207
|
|
0.08611 0.10845 0.12394 0.12989 0.13503 0.15153 0.16352 0.17518
|
|
0.18137 0.22916 0.40215 0.59823
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 0.99999 0.99570 0.93291 0.65461
|
|
0.42655 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues (hartree) for nkpt= 3 k points, SPIN DOWN:
|
|
kpt# 1, nband= 28, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-3.58806 -3.58147 -2.18465 -2.18265 -2.18147 -2.17841 -2.17389 -2.16624
|
|
-0.52706 -0.49622 -0.03771 -0.01132 0.00314 0.00507 0.03638 0.04214
|
|
0.08618 0.10854 0.12401 0.12996 0.13510 0.15161 0.16360 0.17528
|
|
0.18145 0.22925 0.40218 0.59824
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 0.99999 0.99561 0.93189 0.65118
|
|
0.42344 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 2, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 4.47275552467160E+01
|
|
hartree : 5.42428293239800E+01
|
|
xc : -3.18981499140886E+01
|
|
Ewald energy : -2.38122809319194E+02
|
|
psp_core : 2.14477051759375E+01
|
|
local_psp : -1.48793623680390E+02
|
|
spherical_terms : -7.24058945115786E+01
|
|
internal : -3.70802387678617E+02
|
|
'-kT*entropy' : -1.29946884746098E-02
|
|
total_energy : -3.70815382367092E+02
|
|
total_energy_eV : -1.00903997107836E+04
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 2, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -4.03474153436365E+01
|
|
Ewald energy : -2.38122809319194E+02
|
|
psp_core : 2.14477051759375E+01
|
|
xc_dc : -4.42682461422218E+01
|
|
spherical_terms : -6.95130008691462E+01
|
|
internal : -3.70803766498261E+02
|
|
'-kT*entropy' : -1.29946884746098E-02
|
|
total_energy_dc : -3.70816761186736E+02
|
|
total_energy_dc_eV : -1.00904372303742E+04
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.52846476E-02 sigma(3 2)= -1.64465158E-04
|
|
sigma(2 2)= 2.52846476E-02 sigma(3 1)= -1.64465158E-04
|
|
sigma(3 3)= 2.52846476E-02 sigma(2 1)= 1.64465158E-04
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -7.4390E+02 GPa]
|
|
- sigma(1 1)= 7.43899890E+02 sigma(3 2)= -4.83873118E+00
|
|
- sigma(2 2)= 7.43899890E+02 sigma(3 1)= -4.83873118E+00
|
|
- sigma(3 3)= 7.43899890E+02 sigma(2 1)= 4.83873118E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 7.9200000000E+00 7.9200000000E+00 7.9200000000E+00 Bohr
|
|
amu 5.86900000E+01 1.59994000E+01
|
|
chksymbreak 0
|
|
diemix 5.00000000E-01
|
|
dmftbandf1 0
|
|
dmftbandf2 28
|
|
dmftbandi1 0
|
|
dmftbandi2 1
|
|
dmftcheck1 0
|
|
dmftcheck2 -1
|
|
dmft_dc1 0
|
|
dmft_dc2 -1
|
|
dmft_occnd_imag1 1
|
|
dmft_occnd_imag2 0
|
|
dmft_solv1 5
|
|
dmft_solv2 2
|
|
ecut 8.00000000E+00 Hartree
|
|
etotal1 -3.7081676277E+02
|
|
etotal2 -3.7081676119E+02
|
|
fcart1 1.5936583944E-30 1.5936583944E-30 -2.1248778592E-30
|
|
-9.0307309015E-30 -9.0307309015E-30 1.0624389296E-29
|
|
3.7185362536E-30 3.7185362536E-30 -4.2497557184E-30
|
|
3.7185362536E-30 3.7185362536E-30 -4.2497557184E-30
|
|
fcart2 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
|
|
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
|
|
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
|
|
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
|
|
- fftalg 112
|
|
ixc 7
|
|
jdtset 1 2
|
|
jpawu1 0.00000000E+00 0.00000000E+00 Hartree
|
|
jpawu2 3.50000000E-02 0.00000000E+00 Hartree
|
|
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
kptrlatt 2 0 0 0 2 0 0 0 2
|
|
kptrlen 1.12005714E+01
|
|
lpawu1 -1 -1
|
|
lpawu2 2 -1
|
|
P mkmem 3
|
|
natom 4
|
|
nband 28
|
|
ndtset 2
|
|
ngfft 16 16 32
|
|
ngfftdg 16 16 32
|
|
nkpt 3
|
|
nspden 2
|
|
nsppol 2
|
|
nstep 20
|
|
nsym 24
|
|
ntypat 2
|
|
occ1 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.999998 0.999986 0.995684 0.932853 0.653738
|
|
0.426629 0.000001 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.999988 0.999652 0.993507 0.965123 0.740334
|
|
0.027293 0.000376 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.999999 0.999968 0.993074 0.917578
|
|
0.627319 0.008483 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.999998 0.999985 0.995613 0.932125 0.651230
|
|
0.424126 0.000001 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.999999 0.999988 0.999647 0.993421 0.964620 0.738291
|
|
0.026867 0.000366 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.999999 0.999967 0.992967 0.916595
|
|
0.624803 0.008333 0.000000 0.000000
|
|
occ2 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.999998 0.999986 0.995703 0.932915 0.654613
|
|
0.426547 0.000001 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.999988 0.999652 0.993507 0.965206 0.740827
|
|
0.027344 0.000378 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.999999 0.999968 0.993105 0.917902
|
|
0.627355 0.008535 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.999998 0.999985 0.995606 0.931893 0.651181
|
|
0.423441 0.000001 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.999999 0.999988 0.999644 0.993375 0.964519 0.738009
|
|
0.026804 0.000366 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.999999 0.999967 0.992947 0.916539
|
|
0.624271 0.008334 0.000000 0.000000
|
|
occopt 7
|
|
optforces1 2
|
|
optforces2 0
|
|
pawecutdg 1.00000000E+01 Hartree
|
|
prtden 0
|
|
prteig 0
|
|
prtwf 0
|
|
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
1.0000000000E+00 1.0000000000E+00 0.0000000000E+00
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 166
|
|
spinat 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 -1.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten1 2.5289098781E-02 2.5289098781E-02 2.5289098781E-02
|
|
-1.6458354841E-04 -1.6458354841E-04 1.6458354841E-04
|
|
strten2 2.5284647599E-02 2.5284647599E-02 2.5284647599E-02
|
|
-1.6446515769E-04 -1.6446515769E-04 1.6446515769E-04
|
|
symafm 1 -1 1 -1 1 -1 1 -1 1 -1
|
|
1 -1 1 -1 1 -1 1 -1 1 -1
|
|
1 -1 1 -1
|
|
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 -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 0 1
|
|
0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
|
|
0 -1 0 1 -1 0 0 -2 1 0 -1 0 1 -1 0 0 -2 1
|
|
0 1 0 -1 1 0 0 2 -1 0 1 0 -1 1 0 0 2 -1
|
|
1 -1 0 0 -1 0 0 -2 1 1 -1 0 0 -1 0 0 -2 1
|
|
-1 1 0 0 1 0 0 2 -1 -1 1 0 0 1 0 0 2 -1
|
|
-1 1 0 -1 0 0 -2 0 1 -1 1 0 -1 0 0 -2 0 1
|
|
1 -1 0 1 0 0 2 0 -1 1 -1 0 1 0 0 2 0 -1
|
|
-1 0 0 -1 1 0 -2 0 1 -1 0 0 -1 1 0 -2 0 1
|
|
1 0 0 1 -1 0 2 0 -1 1 0 0 1 -1 0 2 0 -1
|
|
tnons 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
tolvrs 1.00000000E-07
|
|
tsmear 1.50000000E-02 Hartree
|
|
typat 1 1 2 2
|
|
upawu1 0.00000000E+00 0.00000000E+00 Hartree
|
|
upawu2 3.00000000E-01 0.00000000E+00 Hartree
|
|
usedmft1 0
|
|
usedmft2 1
|
|
usepawu1 0
|
|
usepawu2 10
|
|
useylm 1
|
|
wtk 0.25000 0.50000 0.25000
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.0955417460E+00 2.0955417460E+00 -2.0880793867E-33
|
|
2.0955417460E+00 2.0955417460E+00 2.0955417460E+00
|
|
4.1910834920E+00 4.1910834920E+00 2.0955417460E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
3.9600000000E+00 3.9600000000E+00 -3.9458981845E-33
|
|
3.9600000000E+00 3.9600000000E+00 3.9600000000E+00
|
|
7.9200000000E+00 7.9200000000E+00 3.9600000000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-2.7710718120E-17 2.7710718120E-17 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 2.5000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 7.5000000000E-01
|
|
znucl 28.00000 8.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- 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] A self-consistent DFT + DMFT scheme in the projector augmented wave method:
|
|
- applications to cerium, Ce2O3 and Pu2O3 with the Hubbard I solver and comparison to DFT + U,
|
|
- B. Amadon, J. Phys.: Condens. Matter 24 075604 (2012).
|
|
- Comment : Describes the self-consistent implementation of DFT+DMFT in PAW
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2012
|
|
-
|
|
- [2] Plane-wave based electronic structure calculations for correlated materials.
|
|
- using dynamical mean-field theory and projected local orbitals,
|
|
- B. Amadon, F. Lechermann, A. Georges, F. Jollet, T.O. Wehling, A.I. Lichenstein,
|
|
- Phys. Rev. B 77, 205112 (2008).
|
|
- Comment: to be cited in case the computation of overlap operator for Wannier90 interface within PAW is used,
|
|
- i.e. prtwant=2 and usepaw=1. The paper describes also the DFT+DMFT implementation on Wannier functions
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2008
|
|
-
|
|
- [3] 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
|
|
-
|
|
- [4] 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
|
|
-
|
|
- [5] 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
|
|
-
|
|
- [6] 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= 8.4 wall= 8.9
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 3 WARNINGs and 5 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 8.4 wall= 8.9
|