mirror of https://github.com/abinit/abinit.git
2023 lines
146 KiB
Plaintext
2023 lines
146 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 19h36 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI10/paral_t83_MPI10/t83.abi
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- output file -> t83_MPI10.abo
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- root for input files -> t83_MPI10i
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- root for output files -> t83_MPI10o
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DATASET 1 : space group F4 3 2 (#209); Bravais cF (face-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 = 22
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lnmax = 8 mgfft = 18 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 2 nspden = 4 nspinor = 2
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nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 1
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occopt = 3 xclevel = 1
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- mband = 22 mffmem = 1 mkmem = 1
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mpw = 274 nfft = 5832 nkpt = 7
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 36 nfftf = 46656
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================================================================================
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P This job should need less than 30.145 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.646 Mbytes ; DEN or POT disk file : 0.358 Mbytes.
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================================================================================
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DATASET 2 : space group F4 3 2 (#209); Bravais cF (face-center cubic)
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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 = 22
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lnmax = 8 mgfft = 18 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 2 nspden = 4 nspinor = 2
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nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 1
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occopt = 3 xclevel = 1
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- mband = 22 mffmem = 1 mkmem = 1
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mpw = 274 nfft = 5832 nkpt = 7
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 36 nfftf = 46656
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================================================================================
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P This job should need less than 30.145 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.646 Mbytes ; DEN or POT disk file : 0.358 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 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
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amu 5.09415000E+01
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dmatpuopt 1
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dmftbandf1 0
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dmftbandf2 20
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dmftbandi1 0
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dmftbandi2 9
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dmft_iter1 0
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dmft_iter2 1
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dmft_mxsf1 3.0000000000E-01
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dmft_mxsf2 7.0000000000E-01
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dmft_nwli1 0
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dmft_nwli2 100000
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dmft_nwlo1 0
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dmft_nwlo2 100
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dmft_solv1 5
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dmft_solv2 8
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ecut 1.60000000E+01 Hartree
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- fftalg 512
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getwfk -1
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istwfk 0 0 0 0 0 0 1
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ixc 7
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jdtset 1 2
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jpawu1 0.00000000E+00 Hartree
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jpawu2 1.83746627E-02 Hartree
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kpt -1.66666667E-01 -3.33333333E-01 0.00000000E+00
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-1.66666667E-01 3.33333333E-01 0.00000000E+00
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-3.33333333E-01 5.00000000E-01 0.00000000E+00
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-1.66666667E-01 5.00000000E-01 1.66666667E-01
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-1.66666667E-01 -3.33333333E-01 3.33333333E-01
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-1.66666667E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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kptopt 4
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kptrlatt 3 -3 3 -3 3 3 -3 -3 3
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kptrlen 2.10000000E+01
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lpawu 2
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P mkmem 1
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natom 1
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nband 22
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nbdbuf 4
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ndtset 2
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ngfft 18 18 18
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ngfftdg 36 36 36
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nkpt 7
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nline1 4
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nline2 5
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nnsclo1 0
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nnsclo2 5
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nspden 4
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nspinor 2
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nstep1 30
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nstep2 2
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nsym 24
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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 1.000000 1.000000 1.000000 1.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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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 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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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 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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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 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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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 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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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 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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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 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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occopt 3
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optforces1 2
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optforces2 0
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- paral_atom 0
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pawcpxocc 2
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pawecutdg 6.00000000E+01 Hartree
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pawovlp -1.0000000000E+00
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pawprtvol 3
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pawspnorb 1
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prtvol 4
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rprim 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
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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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shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
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spgroup 209
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symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
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-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
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1 0 0 1 -1 0 1 0 -1 0 1 -1 -1 1 0 0 1 0
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-1 0 0 0 0 -1 0 -1 0 0 -1 1 0 0 1 -1 0 1
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-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
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1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
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-1 0 1 0 -1 1 0 0 1 0 1 0 0 1 -1 -1 1 0
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1 0 -1 1 0 0 1 -1 0 0 -1 0 -1 0 0 0 0 -1
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0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
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0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
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0 0 -1 0 -1 0 -1 0 0 -1 1 0 0 1 0 0 1 -1
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0 0 1 -1 0 1 0 -1 1 1 -1 0 1 0 -1 1 0 0
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tolvrs 1.00000000E-07
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tsmear 6.33363084E-03 Hartree
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typat 1
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upawu1 0.00000000E+00 Hartree
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upawu2 1.50672234E-01 Hartree
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usedmft1 0
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usedmft2 1
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usepawu1 1
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usepawu2 10
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useylm 1
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wtk 0.22222 0.22222 0.22222 0.11111 0.11111 0.07407
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0.03704
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znucl 23.00000
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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: 10, omp_nthreads: -1 (-1 if OMP is not activated)
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- --> not optimal distribution: autoparal keyword recommended in input file <--
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--- !DatasetInfo
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iteration_state: {dtset: 1, }
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dimensions: {natom: 1, nkpt: 7, mband: 22, nsppol: 1, nspinor: 2, nspden: 4, mpw: 274, }
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cutoff_energies: {ecut: 16.0, pawecutdg: 60.0, }
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electrons: {nelect: 1.30000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 6.33363084E-03, }
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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)= 3.5000000 3.5000000 0.0000000 G(1)= 0.1428571 0.1428571 -0.1428571
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R(2)= 0.0000000 3.5000000 3.5000000 G(2)= -0.1428571 0.1428571 0.1428571
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R(3)= 3.5000000 0.0000000 3.5000000 G(3)= 0.1428571 -0.1428571 0.1428571
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Unit cell volume ucvol= 8.5750000E+01 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= 18 18 18
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ecut(hartree)= 16.000 => boxcut(ratio)= 2.02582
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Fine grid specifications (used for densities):
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
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ecut(hartree)= 60.000 => boxcut(ratio)= 2.08583
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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/23v.paw
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/23v.paw
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- Paw atomic data for element V - Generated by AtomPAW + AtomPAW2Abinit v3.2.0
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- 23.00000 13.00000 20070917 znucl, zion, pspdat
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7 7 2 0 1505 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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Pseudopotential format is: paw3
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basis_size (lnmax)= 8 (lmn_size= 22), orbitals= 0 0 0 1 1 1 2 2
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Spheres core radius: rc_sph= 2.35000000
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3 radial meshes are used:
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- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1505 , AA= 0.26380E-03 BB= 0.60673E-02
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- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1500 , AA= 0.26380E-03 BB= 0.60673E-02
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- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1738 , AA= 0.26380E-03 BB= 0.60673E-02
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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 = 2.00701120
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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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3.53302311E+02 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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P newkpt: treating 22 bands with npw= 270 for ikpt= 1 by node 0
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P newkpt: treating 22 bands with npw= 258 for ikpt= 2 by node 1
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P newkpt: treating 22 bands with npw= 261 for ikpt= 3 by node 2
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P newkpt: treating 22 bands with npw= 262 for ikpt= 4 by node 3
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P newkpt: treating 22 bands with npw= 262 for ikpt= 5 by node 4
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P newkpt: treating 22 bands with npw= 274 for ikpt= 6 by node 5
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P newkpt: treating 22 bands with npw= 266 for ikpt= 7 by node 6
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_setup2: Arith. and geom. avg. npw (full set) are 263.704 263.654
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******************************************
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DFT+U Method used: FLL
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Magnetic DC : option_interaction = 3
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******************************************
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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: 30, 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
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ETOT 1 -70.430369714437 -7.043E+01 3.990E+01 1.714E+02
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ETOT 2 -72.743668226375 -2.313E+00 5.257E-02 9.139E+01
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ETOT 3 -72.144681503845 5.990E-01 4.731E-01 2.849E+00
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ETOT 4 -72.183113456160 -3.843E-02 4.488E-02 9.630E+00
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ETOT 5 -72.162236960246 2.088E-02 1.567E-02 4.405E-01
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ETOT 6 -72.163217017830 -9.801E-04 7.962E-05 3.445E-01
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ETOT 7 -72.162085409101 1.132E-03 5.258E-04 2.770E-02
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ETOT 8 -72.162001680547 8.373E-05 6.527E-05 8.380E-04
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ETOT 9 -72.162012548062 -1.087E-05 1.461E-06 3.662E-05
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ETOT 10 -72.162013444244 -8.962E-07 8.985E-07 1.884E-04
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ETOT 11 -72.162012824388 6.199E-07 1.494E-07 5.114E-05
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ETOT 12 -72.162012586800 2.376E-07 1.013E-07 6.506E-06
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ETOT 13 -72.162012581977 4.823E-09 2.268E-09 3.004E-06
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ETOT 14 -72.162012569337 1.264E-08 2.127E-08 2.952E-07
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ETOT 15 -72.162012568897 4.399E-10 8.371E-10 9.242E-09
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At SCF step 15 nres2 = 9.24E-09 < tolvrs= 1.00E-07 =>converged.
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= -1.45596626E-04 sigma(3 2)= 0.00000000E+00
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sigma(2 2)= -1.45596626E-04 sigma(3 1)= 0.00000000E+00
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sigma(3 3)= -1.45596626E-04 sigma(2 1)= 0.00000000E+00
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--- !ResultsGS
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iteration_state: {dtset: 1, }
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comment : Summary of ground state results
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lattice_vectors:
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- [ 3.5000000, 3.5000000, 0.0000000, ]
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- [ 0.0000000, 3.5000000, 3.5000000, ]
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- [ 3.5000000, 0.0000000, 3.5000000, ]
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lattice_lengths: [ 4.94975, 4.94975, 4.94975, ]
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lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
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lattice_volume: 8.5750000E+01
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convergence: {deltae: 4.399E-10, res2: 9.242E-09, residm: 8.371E-10, diffor: null, }
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etotal : -7.21620126E+01
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entropy : 0.00000000E+00
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fermie : 3.82132589E-01
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cartesian_stress_tensor: # hartree/bohr^3
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- [ -1.45596626E-04, 0.00000000E+00, 0.00000000E+00, ]
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- [ 0.00000000E+00, -1.45596626E-04, 0.00000000E+00, ]
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- [ 0.00000000E+00, 0.00000000E+00, -1.45596626E-04, ]
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pressure_GPa: 4.2836E+00
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xred :
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- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, V]
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cartesian_forces: # hartree/bohr
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- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
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force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
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...
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Integrated electronic and magnetization densities in atomic spheres:
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---------------------------------------------------------------------
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Radius=ratsph(iatom), smearing ratsm= 0.0000. mag(i)=approximate local magnetic moment.
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Atom Radius Total density mag(x) mag(y) mag(z)
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1 2.35000 11.747145 -0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Total magnetization (spheres) -0.000000 0.000000 0.000000
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Total magnetization (exact) -0.000000 -0.000000 0.000000
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PAW TEST:
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==== Compensation charge inside spheres ============
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The following values must be close to each other ...
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Compensation charge over spherical meshes = 7.019506102765656
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Compensation charge over fine fft grid = 7.019519379910860
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==== Results concerning PAW augmentation regions ====
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Total pseudopotential strength Dij (hartree):
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Atom # 1 - Component up-up
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=== REAL PART:
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-1.37840 0.27794 -1.44795 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
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0.27794 0.16800 -1.50861 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
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-1.44795 -1.50861 15.81847 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
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0.00000 0.00000 0.00000 -0.95931 0.00000 0.00000 0.05414 0.00000 0.00000 0.11702 0.00000 0.00000 ...
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0.00000 -0.00000 0.00000 0.00000 -0.95931 0.00000 0.00000 0.05414 0.00000 0.00000 0.11702 0.00000 ...
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0.00000 0.00000 0.00000 0.00000 0.00000 -0.95931 0.00000 0.00000 0.05414 0.00000 0.00000 0.11702 ...
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0.00000 0.00000 0.00000 0.05414 0.00000 0.00000 0.04143 0.00000 0.00000 -0.17075 0.00000 0.00000 ...
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-0.00000 0.00000 0.00000 0.00000 0.05414 0.00000 0.00000 0.04143 0.00000 0.00000 -0.17075 0.00000 ...
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|
0.00000 0.00000 0.00000 0.00000 0.00000 0.05414 0.00000 0.00000 0.04143 0.00000 0.00000 -0.17075 ...
|
|
0.00000 0.00000 0.00000 0.11702 0.00000 0.00000 -0.17075 0.00000 0.00000 2.33759 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.11702 0.00000 0.00000 -0.17075 0.00000 0.00000 2.33759 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.11702 0.00000 0.00000 -0.17075 0.00000 0.00000 2.33759 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.01019 -0.00000 -0.00000 0.00204 -0.00000 -0.00000 -0.01029 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.01019 0.00000 -0.00000 -0.00204 -0.00000 -0.00000 0.01029 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00204 -0.00000 -0.00000 -0.00041 -0.00000 -0.00000 0.00207 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00204 0.00000 0.00000 0.00041 0.00000 -0.00000 -0.00207 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.01029 0.00000 0.00000 0.00207 -0.00000 -0.00000 -0.01052 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.01029 0.00000 0.00000 -0.00207 0.00000 0.00000 0.01052 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component dwn-dwn
|
|
=== REAL PART:
|
|
-1.37840 0.27794 -1.44795 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.27794 0.16800 -1.50861 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
-1.44795 -1.50861 15.81847 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.95931 0.00000 0.00000 0.05414 0.00000 0.00000 0.11702 0.00000 0.00000 ...
|
|
-0.00000 0.00000 -0.00000 0.00000 -0.95931 0.00000 0.00000 0.05414 0.00000 0.00000 0.11702 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.95931 0.00000 0.00000 0.05414 0.00000 0.00000 0.11702 ...
|
|
0.00000 0.00000 0.00000 0.05414 0.00000 0.00000 0.04143 0.00000 0.00000 -0.17075 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.05414 0.00000 0.00000 0.04143 0.00000 0.00000 -0.17075 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.05414 0.00000 0.00000 0.04143 0.00000 0.00000 -0.17075 ...
|
|
0.00000 0.00000 0.00000 0.11702 0.00000 0.00000 -0.17075 0.00000 0.00000 2.33759 0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 0.11702 0.00000 0.00000 -0.17075 0.00000 0.00000 2.33759 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.11702 0.00000 0.00000 -0.17075 0.00000 0.00000 2.33759 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.01019 -0.00000 -0.00000 -0.00204 -0.00000 -0.00000 0.01029 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.01019 0.00000 -0.00000 0.00204 -0.00000 -0.00000 -0.01029 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00204 -0.00000 -0.00000 0.00041 -0.00000 -0.00000 -0.00207 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00204 0.00000 0.00000 -0.00041 0.00000 -0.00000 0.00207 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.01029 0.00000 0.00000 -0.00207 -0.00000 -0.00000 0.01052 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.01029 0.00000 0.00000 0.00207 0.00000 0.00000 -0.01052 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component up-dwn
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.01019 0.00000 0.00000 -0.00204 0.00000 0.00000 0.01029 ...
|
|
0.00000 -0.00000 0.00000 0.00000 -0.01019 0.00000 0.00000 0.00204 0.00000 0.00000 -0.01029 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00204 0.00000 0.00000 0.00041 0.00000 0.00000 -0.00207 ...
|
|
-0.00000 0.00000 0.00000 0.00000 0.00204 0.00000 0.00000 -0.00041 0.00000 0.00000 0.00207 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.01029 0.00000 0.00000 -0.00207 0.00000 0.00000 0.01052 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -0.01029 0.00000 0.00000 0.00207 0.00000 0.00000 -0.01052 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 0.00000 -0.00000 -0.00000 0.01019 -0.00000 -0.00000 -0.00204 -0.00000 -0.00000 0.01029 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.01019 -0.00000 -0.00000 0.00204 -0.00000 -0.00000 -0.01029 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00204 0.00000 -0.00000 0.00041 -0.00000 -0.00000 -0.00207 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00204 0.00000 0.00000 -0.00041 -0.00000 -0.00000 0.00207 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 0.01029 0.00000 0.00000 -0.00207 0.00000 -0.00000 0.01052 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.01029 0.00000 0.00000 0.00207 0.00000 0.00000 -0.01052 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component dwn-up
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.01019 0.00000 0.00000 0.00204 0.00000 0.00000 -0.01029 ...
|
|
0.00000 -0.00000 0.00000 0.00000 0.01019 0.00000 0.00000 -0.00204 0.00000 0.00000 0.01029 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00204 0.00000 0.00000 -0.00041 0.00000 0.00000 0.00207 ...
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00204 0.00000 0.00000 0.00041 0.00000 0.00000 -0.00207 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.01029 0.00000 0.00000 0.00207 0.00000 0.00000 -0.01052 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.01029 0.00000 0.00000 -0.00207 0.00000 0.00000 0.01052 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 0.00000 -0.00000 0.01019 -0.00000 -0.00000 -0.00204 -0.00000 -0.00000 0.01029 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.01019 -0.00000 -0.00000 0.00204 -0.00000 -0.00000 -0.01029 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00204 0.00000 -0.00000 0.00041 -0.00000 -0.00000 -0.00207 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00204 0.00000 0.00000 -0.00041 -0.00000 -0.00000 0.00207 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.01029 0.00000 0.00000 -0.00207 0.00000 -0.00000 0.01052 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.01029 0.00000 0.00000 0.00207 0.00000 0.00000 -0.01052 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Component dens (n)
|
|
=== REAL PART:
|
|
2.00086 0.00925 0.00118 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00925 1.69362 0.01404 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00118 0.01404 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 2.00170 0.00000 0.00000 0.03319 0.00000 0.00000 0.00264 -0.00000 0.00000 ...
|
|
0.00000 -0.00000 -0.00000 0.00000 2.00170 -0.00000 -0.00000 0.03319 0.00000 0.00000 0.00264 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 2.00170 0.00000 -0.00000 0.03319 0.00000 0.00000 0.00264 ...
|
|
0.00000 0.00000 0.00000 0.03319 -0.00000 0.00000 1.48347 0.00000 0.00000 0.01584 0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 0.03319 -0.00000 0.00000 1.48347 -0.00000 0.00000 0.01584 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.03319 0.00000 -0.00000 1.48347 0.00000 0.00000 0.01584 ...
|
|
0.00000 0.00000 0.00000 0.00264 0.00000 0.00000 0.01584 0.00000 0.00000 0.00022 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00264 0.00000 0.00000 0.01584 0.00000 0.00000 0.00022 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00264 0.00000 0.00000 0.01584 0.00000 -0.00000 0.00022 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component magn (x)
|
|
=== REAL PART:
|
|
-0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 0.00000 -0.00000 -0.00099 -0.00000 -0.00000 -0.01751 -0.00000 0.00000 0.00426 0.00000 ...
|
|
-0.00000 -0.00000 -0.00000 0.00099 -0.00000 -0.00000 0.01751 0.00000 -0.00000 -0.00426 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.01751 -0.00000 0.00000 0.01522 0.00000 0.00000 -0.00083 -0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.01751 -0.00000 -0.00000 -0.01522 -0.00000 0.00000 0.00083 0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 -0.00000 0.00426 0.00000 -0.00000 -0.00083 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00426 0.00000 0.00000 0.00083 -0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component magn (y)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00099 0.00000 -0.00000 -0.01751 -0.00000 -0.00000 0.00426 ...
|
|
-0.00000 0.00000 0.00000 -0.00000 0.00099 -0.00000 -0.00000 0.01751 -0.00000 0.00000 -0.00426 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 -0.01751 -0.00000 -0.00000 0.01522 0.00000 -0.00000 -0.00083 ...
|
|
-0.00000 -0.00000 -0.00000 -0.00000 0.01751 0.00000 0.00000 -0.01522 0.00000 -0.00000 0.00083 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00426 -0.00000 0.00000 -0.00083 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00426 0.00000 -0.00000 0.00083 -0.00000 0.00000 -0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component magn (z)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00099 0.00000 0.00000 0.01751 -0.00000 -0.00000 -0.00426 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 -0.00000 -0.00099 -0.00000 -0.00000 -0.01751 -0.00000 0.00000 0.00426 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 -0.00000 0.00000 0.01751 -0.00000 -0.00000 -0.01522 0.00000 0.00000 0.00083 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
|
|
-0.00000 -0.00000 -0.00000 -0.01751 -0.00000 -0.00000 0.01522 0.00000 -0.00000 -0.00083 -0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00426 -0.00000 0.00000 0.00083 -0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00426 0.00000 0.00000 -0.00083 -0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
|
|
"PAW+U" part of augmentation waves occupancies Rhoij:
|
|
Atom # 1 - L=2 ONLY - Component dens (n)
|
|
=== REAL PART:
|
|
0.79675 0.00000 0.00000 0.00000 0.00000 0.08654 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.79675 0.00000 0.00000 0.00000 0.00000 0.08654 -0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.57034 0.00000 0.00000 0.00000 0.00000 0.06785 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.79675 0.00000 0.00000 0.00000 0.00000 0.08654 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.57034 0.00000 0.00000 0.00000 0.00000 0.06785
|
|
0.08654 0.00000 0.00000 0.00000 0.00000 0.01052 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.08654 0.00000 0.00000 0.00000 0.00000 0.01052 -0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 0.06785 0.00000 0.00000 0.00000 -0.00000 0.00919 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.08654 0.00000 0.00000 0.00000 0.00000 0.01052 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.06785 0.00000 0.00000 0.00000 0.00000 0.00919
|
|
=== IMAGINARY PART:
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Atom # 1 - L=2 ONLY - Component magn (x)
|
|
=== REAL PART:
|
|
-0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
|
|
=== IMAGINARY PART:
|
|
0.00000 -0.00000 -0.00000 0.00712 0.00000 -0.00000 -0.00000 -0.00000 -0.00013 -0.00000
|
|
0.00000 0.00000 0.00905 0.00000 0.00523 0.00000 -0.00000 -0.00040 -0.00000 -0.00023
|
|
0.00000 -0.00905 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00000
|
|
-0.00712 -0.00000 -0.00000 0.00000 0.00000 0.00013 0.00000 0.00000 0.00000 -0.00000
|
|
-0.00000 -0.00523 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000
|
|
0.00000 -0.00000 0.00000 -0.00013 0.00000 -0.00000 0.00000 -0.00000 -0.00010 -0.00000
|
|
0.00000 0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00014 -0.00000 -0.00008
|
|
0.00000 0.00040 0.00000 -0.00000 0.00000 0.00000 0.00014 0.00000 -0.00000 -0.00000
|
|
0.00013 0.00000 -0.00000 -0.00000 0.00000 0.00010 0.00000 0.00000 0.00000 -0.00000
|
|
0.00000 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00008 0.00000 0.00000 -0.00000
|
|
Atom # 1 - L=2 ONLY - Component magn (y)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
|
|
-0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
|
|
-0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00712 -0.00000 0.00000 -0.00000 -0.00000 0.00013 -0.00000 -0.00000 0.00000
|
|
0.00712 -0.00000 0.00000 -0.00000 0.00000 -0.00013 -0.00000 -0.00000 0.00000 -0.00000
|
|
0.00000 -0.00000 0.00000 0.00905 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00000
|
|
-0.00000 0.00000 -0.00905 0.00000 0.00523 0.00000 -0.00000 0.00040 -0.00000 -0.00023
|
|
0.00000 -0.00000 0.00000 -0.00523 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000
|
|
0.00000 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00010 -0.00000 -0.00000 0.00000
|
|
-0.00013 0.00000 -0.00000 0.00000 -0.00000 -0.00010 -0.00000 -0.00000 0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00000
|
|
0.00000 -0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00014 -0.00000 -0.00008
|
|
-0.00000 0.00000 0.00000 0.00023 0.00000 -0.00000 0.00000 0.00000 0.00008 0.00000
|
|
Atom # 1 - L=2 ONLY - Component magn (z)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
|
|
-0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
|
|
-0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
=== IMAGINARY PART:
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.01045 0.00000 -0.00000 -0.00000 0.00000 0.00046
|
|
-0.00000 -0.00000 -0.00000 -0.00712 -0.00000 0.00000 0.00000 0.00000 0.00013 0.00000
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
0.00000 0.00712 0.00000 0.00000 -0.00000 -0.00000 -0.00013 -0.00000 0.00000 0.00000
|
|
0.01045 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00000 -0.00000 0.00000
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00000 -0.00000 -0.00000 0.00000 0.00016
|
|
0.00000 -0.00000 -0.00000 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00010 0.00000
|
|
0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000
|
|
-0.00000 -0.00013 -0.00000 -0.00000 0.00000 -0.00000 -0.00010 -0.00000 0.00000 0.00000
|
|
-0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 -0.00000 0.00000 -0.00000 0.00000
|
|
|
|
---------- DFT+U DATA ---------------------------------------------------
|
|
|
|
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
|
|
|
|
=> On atom 1, for lpawu, local Mag. x is 0.34013928E-26
|
|
local Mag. y is -0.11430141E-24
|
|
local Mag. z is 0.82802906E-23
|
|
norm of Mag. is 0.82810801E-23
|
|
(along mag axis) occ. for majority spin is = 1.28007
|
|
(along mag axis) occ. for minority spin is = 1.28007
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for component up-up
|
|
( 0.28919, 0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.00000, -0.00000) ( -0.00000, -0.00397) (
|
|
( 0.00000, -0.00000) ( 0.28919, 0.00000) ( 0.00000, -0.00000) ( 0.00000, -0.00270) ( -0.00000, -0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.20625, -0.00000) ( 0.00000, -0.00000) ( 0.00000, -0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, 0.00270) ( 0.00000, 0.00000) ( 0.28919, 0.00000) ( -0.00000, -0.00000) (
|
|
( -0.00000, 0.00397) ( -0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00000, 0.00000) ( 0.20625, -0.00000) (
|
|
|
|
|
|
Occupation matrix for component dwn-dwn
|
|
( 0.28919, 0.00000) ( -0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00397) (
|
|
( -0.00000, 0.00000) ( 0.28919, 0.00000) ( 0.00000, 0.00000) ( -0.00000, 0.00270) ( 0.00000, 0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.20625, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, -0.00000) ( -0.00000, -0.00270) ( 0.00000, -0.00000) ( 0.28919, 0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, -0.00397) ( 0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.20625, -0.00000) (
|
|
|
|
|
|
Occupation matrix for component up-dwn
|
|
( -0.00000, 0.00000) ( -0.00270, -0.00000) ( 0.00000, -0.00000) ( 0.00000, 0.00270) ( -0.00000, 0.00000) (
|
|
( 0.00270, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00344) ( -0.00000, 0.00000) ( 0.00000, 0.00199) (
|
|
( 0.00000, 0.00000) ( 0.00000, -0.00344) ( -0.00000, 0.00000) ( 0.00344, 0.00000) ( 0.00000, -0.00000) (
|
|
( -0.00000, -0.00270) ( 0.00000, -0.00000) ( -0.00344, 0.00000) ( -0.00000, 0.00000) ( 0.00199, -0.00000) (
|
|
( 0.00000, -0.00000) ( 0.00000, -0.00199) ( 0.00000, 0.00000) ( -0.00199, -0.00000) ( 0.00000, -0.00000) (
|
|
|
|
|
|
Occupation matrix for component dwn-up
|
|
( -0.00000, 0.00000) ( 0.00270, -0.00000) ( 0.00000, 0.00000) ( -0.00000, 0.00270) ( 0.00000, 0.00000) (
|
|
( -0.00270, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00344) ( 0.00000, 0.00000) ( 0.00000, 0.00199) (
|
|
( 0.00000, 0.00000) ( 0.00000, -0.00344) ( -0.00000, -0.00000) ( -0.00344, -0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, -0.00270) ( -0.00000, -0.00000) ( 0.00344, -0.00000) ( -0.00000, -0.00000) ( -0.00199, 0.00000) (
|
|
( -0.00000, -0.00000) ( 0.00000, -0.00199) ( 0.00000, 0.00000) ( 0.00199, 0.00000) ( 0.00000, -0.00000) (
|
|
|
|
|
|
|
|
== Occupation matrix in the complex harmonics basis for component up-up
|
|
( 0.25169, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00000, -0.00000) ( -0.04147, -0.00000) (
|
|
( 0.00000, -0.00000) ( 0.29189, 0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( -0.00000, 0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.20625, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) (
|
|
( -0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.28649, 0.00000) ( 0.00000, 0.00000) (
|
|
( -0.04147, 0.00000) ( -0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.24375, 0.00000) (
|
|
|
|
== Occupation matrix in the complex harmonics basis for component dwn-dwn
|
|
( 0.24375, -0.00000) ( -0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( -0.04147, 0.00000) (
|
|
( -0.00000, 0.00000) ( 0.28649, 0.00000) ( -0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, 0.00000) ( -0.00000, 0.00000) ( 0.20625, -0.00000) ( -0.00000, -0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, -0.00000) ( -0.00000, 0.00000) ( 0.29189, 0.00000) ( -0.00000, -0.00000) (
|
|
( -0.04147, -0.00000) ( 0.00000, -0.00000) ( 0.00000, 0.00000) ( -0.00000, 0.00000) ( 0.25169, -0.00000) (
|
|
|
|
== Occupation matrix in the complex harmonics basis for component up-dwn
|
|
( -0.00000, -0.00000) ( -0.00469, -0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( -0.00000, 0.00000) (
|
|
( 0.00000, 0.00000) ( -0.00000, -0.00000) ( -0.00487, 0.00000) ( 0.00000, -0.00000) ( 0.00000, -0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00000, 0.00000) ( -0.00487, -0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00072, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00469, 0.00000) (
|
|
( 0.00000, -0.00000) ( 0.00072, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) (
|
|
|
|
== Occupation matrix in the complex harmonics basis for component dwn-up
|
|
( -0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.00072, -0.00000) ( 0.00000, 0.00000) (
|
|
( -0.00469, 0.00000) ( -0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.00072, 0.00000) (
|
|
( 0.00000, 0.00000) ( -0.00487, -0.00000) ( -0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00487, 0.00000) ( 0.00000, -0.00000) ( 0.00000, -0.00000) (
|
|
( -0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00469, -0.00000) ( 0.00000, -0.00000) (
|
|
|
|
|
|
|
|
== Occupation matrix in the J (= L-1/2, L+1/2) and M_J basis
|
|
( 0.262, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( 0.017, 0.000) ( -0.000, -0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.037, 0.000) (
|
|
( 0.000, -0.000) ( 0.262, 0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( -0.000, 0.000) ( -0.041, -0.000) ( -0.000, -0.000) ( 0.000, 0.000) ( 0.000, -0.000) (
|
|
( 0.000, -0.000) ( 0.000, 0.000) ( 0.262, 0.000) ( -0.000, -0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( -0.000, 0.000) ( 0.041, 0.000) ( -0.000, -0.000) ( 0.000, -0.000) (
|
|
( 0.000, 0.000) ( 0.000, -0.000) ( -0.000, 0.000) ( 0.262, 0.000) ( -0.037, -0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( -0.000, 0.000) ( -0.017, -0.000) ( 0.000, -0.000) (
|
|
( 0.000, -0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( -0.037, 0.000) ( 0.244, -0.000) ( -0.000, 0.000) ( 0.000, -0.000) ( 0.000, -0.000) ( -0.018, -0.000) ( 0.000, 0.000) (
|
|
( 0.017, -0.000) ( -0.000, -0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( -0.000, -0.000) ( 0.276, 0.000) ( -0.000, 0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( -0.018, -0.000) (
|
|
( -0.000, 0.000) ( -0.041, 0.000) ( -0.000, -0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( -0.000, -0.000) ( 0.236, -0.000) ( 0.000, -0.000) ( 0.000, -0.000) ( -0.000, 0.000) (
|
|
( 0.000, -0.000) ( -0.000, 0.000) ( 0.041, -0.000) ( -0.000, -0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.236, 0.000) ( 0.000, -0.000) ( 0.000, -0.000) (
|
|
( 0.000, -0.000) ( 0.000, -0.000) ( -0.000, 0.000) ( -0.017, 0.000) ( -0.018, 0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.276, 0.000) ( 0.000, -0.000) (
|
|
( 0.037, -0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( -0.018, 0.000) ( -0.000, -0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.244, 0.000) (
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.115E-11; max= 83.714E-11
|
|
-0.1667 -0.3333 0.0000 1 7.95594E-10 kpt; spin; max resid(k); each band:
|
|
4.53E-11 4.62E-11 6.98E-11 6.04E-11 4.78E-11 4.00E-11 4.78E-11 2.25E-11
|
|
2.29E-10 2.50E-10 3.50E-10 3.45E-10 9.78E-11 1.00E-10 1.35E-11 1.35E-11
|
|
6.70E-11 6.73E-11 1.87E-12 1.86E-12 5.94E-10 7.96E-10
|
|
-0.1667 0.3333 0.0000 1 6.43135E-10 kpt; spin; max resid(k); each band:
|
|
5.17E-11 5.16E-11 1.16E-10 1.15E-10 5.88E-11 5.51E-11 1.67E-11 1.69E-11
|
|
3.27E-10 3.27E-10 5.41E-10 5.42E-10 1.11E-10 1.10E-10 4.34E-12 4.27E-12
|
|
2.40E-12 2.40E-12 4.98E-11 5.10E-11 2.91E-10 6.43E-10
|
|
-0.3333 0.5000 0.0000 1 1.12296E-09 kpt; spin; max resid(k); each band:
|
|
4.16E-11 6.36E-11 1.39E-10 1.44E-10 1.13E-10 1.12E-10 3.26E-11 7.48E-11
|
|
5.95E-11 7.20E-11 1.27E-10 1.28E-10 3.16E-10 1.61E-10 1.43E-11 1.42E-11
|
|
2.09E-12 2.10E-12 1.67E-10 1.77E-10 3.90E-10 1.12E-09
|
|
-0.1667 0.5000 0.1667 1 8.51560E-10 kpt; spin; max resid(k); each band:
|
|
5.26E-11 6.04E-11 1.32E-10 1.29E-10 1.20E-10 1.19E-10 9.91E-11 9.13E-11
|
|
1.26E-10 1.25E-10 2.35E-10 2.18E-10 3.99E-10 4.00E-10 2.28E-11 2.27E-11
|
|
5.33E-12 5.26E-12 4.15E-10 4.38E-10 6.63E-10 8.52E-10
|
|
-0.1667 -0.3333 0.3333 1 6.33625E-10 kpt; spin; max resid(k); each band:
|
|
5.85E-11 7.04E-11 1.33E-10 1.34E-10 1.22E-10 1.21E-10 7.08E-11 7.24E-11
|
|
1.26E-10 1.24E-10 3.02E-10 1.04E-10 4.03E-10 4.08E-10 2.28E-11 2.28E-11
|
|
5.11E-12 5.32E-12 5.18E-10 4.44E-10 6.34E-10 1.87E-10
|
|
-0.1667 0.0000 0.0000 1 3.52110E-08 kpt; spin; max resid(k); each band:
|
|
4.72E-11 4.57E-11 1.40E-11 1.54E-11 1.35E-11 1.46E-11 5.63E-12 6.06E-12
|
|
1.42E-10 1.50E-10 9.79E-11 2.28E-10 2.58E-12 2.53E-12 3.49E-12 3.50E-12
|
|
9.30E-13 9.30E-13 1.09E-12 1.05E-12 3.34E-09 3.52E-08
|
|
0.5000 0.0000 0.0000 1 8.37136E-10 kpt; spin; max resid(k); each band:
|
|
5.30E-11 5.46E-11 1.22E-10 1.20E-10 1.08E-11 1.09E-11 1.54E-12 1.32E-12
|
|
1.38E-10 5.13E-10 4.32E-12 4.28E-12 4.70E-13 4.70E-13 8.37E-10 6.87E-10
|
|
1.64E-12 1.64E-12 2.47E-12 2.50E-12 1.81E-10 4.04E-10
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 2.4291E-30; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 -0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 7.000000000000 7.000000000000 bohr
|
|
= 3.704240460130 3.704240460130 3.704240460130 angstroms
|
|
prteigrs : about to open file t83_MPI10o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.38213 Average Vxc (hartree)= -0.50639
|
|
Eigenvalues (hartree) for nkpt= 7 k points:
|
|
kpt# 1, nband= 22, wtk= 0.22222, kpt= -0.1667 -0.3333 0.0000 (reduced coord)
|
|
-1.93894 -1.93894 -1.00818 -1.00818 -0.97839 -0.97839 -0.96862 -0.96862
|
|
0.24104 0.24104 0.33235 0.33235 0.38573 0.38573 0.42250 0.42250
|
|
0.47432 0.47432 0.49313 0.49313 0.94536 0.94536
|
|
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 0.99961 0.99961 0.36155 0.36155 0.00170 0.00170
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 2, nband= 22, wtk= 0.22222, kpt= -0.1667 0.3333 0.0000 (reduced coord)
|
|
-1.93668 -1.93668 -1.01451 -1.01451 -0.98342 -0.98342 -0.96991 -0.96991
|
|
0.27631 0.27631 0.35382 0.35382 0.36861 0.36861 0.40728 0.40728
|
|
0.47647 0.47647 0.56066 0.56066 0.82102 0.82102
|
|
occupation numbers for kpt# 2
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 0.98868 0.98868 0.89421 0.89421 0.01853 0.01853
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 3, nband= 22, wtk= 0.22222, kpt= -0.3333 0.5000 0.0000 (reduced coord)
|
|
-1.93448 -1.93448 -1.01644 -1.01644 -0.98700 -0.98700 -0.97602 -0.97602
|
|
0.26281 0.26281 0.29391 0.29391 0.41712 0.41712 0.47149 0.47149
|
|
0.51606 0.51606 0.59570 0.59570 0.83829 0.83829
|
|
occupation numbers for kpt# 3
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 0.00397 0.00397 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 4, nband= 22, wtk= 0.11111, kpt= -0.1667 0.5000 0.1667 (reduced coord)
|
|
-1.93446 -1.93446 -1.01568 -1.01568 -0.98811 -0.98811 -0.97630 -0.97630
|
|
0.30530 0.30530 0.31731 0.31731 0.35761 0.35761 0.43932 0.43932
|
|
0.50574 0.50574 0.67570 0.67570 0.74726 0.74726
|
|
occupation numbers for kpt# 4
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.99999 0.99999 0.99996 0.99996 0.97961 0.97961 0.00012 0.00012
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 5, nband= 22, wtk= 0.11111, kpt= -0.1667 -0.3333 0.3333 (reduced coord)
|
|
-1.93446 -1.93446 -1.01568 -1.01568 -0.98811 -0.98811 -0.97630 -0.97630
|
|
0.30530 0.30530 0.31731 0.31731 0.35761 0.35761 0.43932 0.43932
|
|
0.50574 0.50574 0.67570 0.67570 0.74726 0.74726
|
|
occupation numbers for kpt# 5
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.99999 0.99999 0.99996 0.99996 0.97961 0.97961 0.00012 0.00012
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 6, nband= 22, wtk= 0.07407, kpt= -0.1667 0.0000 0.0000 (reduced coord)
|
|
-1.94337 -1.94337 -0.99796 -0.99796 -0.96872 -0.96872 -0.96306 -0.96306
|
|
0.16495 0.16495 0.36978 0.36978 0.39826 0.39826 0.39986 0.39986
|
|
0.45490 0.45490 0.45566 0.45566 1.05224 1.05224
|
|
occupation numbers for kpt# 6
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 0.87544 0.87544 0.07272 0.07272 0.05739 0.05739
|
|
0.00001 0.00001 0.00001 0.00001 0.00000 0.00000
|
|
kpt# 7, nband= 22, wtk= 0.03704, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-1.93664 -1.93664 -1.01935 -1.01935 -0.98135 -0.98135 -0.96695 -0.96695
|
|
0.25020 0.25020 0.38133 0.38133 0.38294 0.38294 0.42496 0.42496
|
|
0.50926 0.50926 0.51026 0.51026 0.75224 0.75224
|
|
occupation numbers for kpt# 7
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 0.53168 0.53168 0.46826 0.46826 0.00116 0.00116
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 1.5209E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 1.5027E+00 at reduced coord. 0.0000 0.0278 0.9722
|
|
) Minimum= 3.3079E-02 at reduced coord. 0.5000 0.5000 0.5000
|
|
)Next minimum= 3.3117E-02 at reduced coord. 0.5000 0.5000 0.4722
|
|
Integrated= 1.3000E+01
|
|
x component of magnetization [el/Bohr^3]
|
|
) Maximum= 1.7754E-08 at reduced coord. 0.7222 0.2778 0.7222
|
|
)Next maximum= 1.7717E-08 at reduced coord. 0.6944 0.3056 0.7222
|
|
) Minimum= -1.7754E-08 at reduced coord. 0.2778 0.7222 0.2778
|
|
)Next minimum= -1.7717E-08 at reduced coord. 0.3056 0.6944 0.2778
|
|
Integrated= 0.0000E+00
|
|
y component of magnetization [el/Bohr^3]
|
|
) Maximum= 1.7754E-08 at reduced coord. 0.7222 0.7222 0.2778
|
|
)Next maximum= 1.7717E-08 at reduced coord. 0.6944 0.7222 0.3056
|
|
) Minimum= -1.7754E-08 at reduced coord. 0.2778 0.2778 0.7222
|
|
)Next minimum= -1.7717E-08 at reduced coord. 0.3056 0.2778 0.6944
|
|
Integrated= 0.0000E+00
|
|
z component of magnetization [el/Bohr^3]
|
|
) Maximum= 1.7754E-08 at reduced coord. 0.2778 0.7222 0.7222
|
|
)Next maximum= 1.7717E-08 at reduced coord. 0.3056 0.6944 0.7222
|
|
) Minimum= -1.7754E-08 at reduced coord. 0.7222 0.2778 0.2778
|
|
)Next minimum= -1.7717E-08 at reduced coord. 0.6944 0.3056 0.2778
|
|
Integrated= 0.0000E+00
|
|
Magnetization (absolute value) [el/Bohr^3]
|
|
) Maximum= 1.8539E-08 at reduced coord. 0.2778 0.6111 0.8333
|
|
)Next maximum= 1.8539E-08 at reduced coord. 0.6111 0.2778 0.8333
|
|
) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next minimum= 0.0000E+00 at reduced coord. 0.0278 0.0000 0.0000
|
|
Integrated= 8.4970E-07
|
|
Relative magnetization (=zeta, between -1 and 1)
|
|
) Maximum= 4.7323E-07 at reduced coord. 0.3889 0.3889 0.8611
|
|
)Next maximum= 4.7323E-07 at reduced coord. 0.3611 0.3889 0.8611
|
|
) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next minimum= 0.0000E+00 at reduced coord. 0.0278 0.0000 0.0000
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 6.15466792013318E+00
|
|
hartree : 1.08325365071865E+01
|
|
xc : -7.89211235316953E+00
|
|
Ewald energy : -5.53458350375165E+01
|
|
psp_core : 4.12014356490741E+00
|
|
local_psp : -3.44679949759473E+01
|
|
spherical_terms : 4.44170540580081E+00
|
|
internal : -7.21568889686054E+01
|
|
'-kT*entropy' : -5.08569129874080E-03
|
|
total_energy : -7.21619746599042E+01
|
|
total_energy_eV : -1.96362719256625E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 1, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -8.25561714023172E+00
|
|
Ewald energy : -5.53458350375165E+01
|
|
psp_core : 4.12014356490741E+00
|
|
xc_dc : -8.37106978567736E+00
|
|
spherical_terms : -4.30454847908029E+00
|
|
internal : -7.21569268775984E+01
|
|
'-kT*entropy' : -5.08569129874080E-03
|
|
total_energy_dc : -7.21620125688972E+01
|
|
total_energy_dc_eV : -1.96362822412241E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.45596626E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.45596626E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.45596626E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 4.2836E+00 GPa]
|
|
- sigma(1 1)= -4.28359989E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -4.28359989E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -4.28359989E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 10, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
- --> not optimal distribution: autoparal keyword recommended in input file <--
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 1, nkpt: 7, mband: 22, nsppol: 1, nspinor: 2, nspden: 4, mpw: 274, }
|
|
cutoff_energies: {ecut: 16.0, pawecutdg: 60.0, }
|
|
electrons: {nelect: 1.30000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 6.33363084E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
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)= 3.5000000 3.5000000 0.0000000 G(1)= 0.1428571 0.1428571 -0.1428571
|
|
R(2)= 0.0000000 3.5000000 3.5000000 G(2)= -0.1428571 0.1428571 0.1428571
|
|
R(3)= 3.5000000 0.0000000 3.5000000 G(3)= 0.1428571 -0.1428571 0.1428571
|
|
Unit cell volume ucvol= 8.5750000E+01 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= 18 18 18
|
|
ecut(hartree)= 16.000 => boxcut(ratio)= 2.02582
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
|
|
ecut(hartree)= 60.000 => boxcut(ratio)= 2.08583
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t83_MPI10o_DS1_WFK
|
|
P newkpt: treating 22 bands with npw= 270 for ikpt= 1 by node 0
|
|
P newkpt: treating 22 bands with npw= 258 for ikpt= 2 by node 1
|
|
P newkpt: treating 22 bands with npw= 261 for ikpt= 3 by node 2
|
|
P newkpt: treating 22 bands with npw= 262 for ikpt= 4 by node 3
|
|
P newkpt: treating 22 bands with npw= 262 for ikpt= 5 by node 4
|
|
P newkpt: treating 22 bands with npw= 274 for ikpt= 6 by node 5
|
|
P newkpt: treating 22 bands with npw= 266 for ikpt= 7 by node 6
|
|
_setup2: Arith. and geom. avg. npw (full set) are 263.704 263.654
|
|
|
|
- ( number of procs used in dmft ) = 10
|
|
|
|
|
|
******************************************
|
|
DFT+DMFT Method is used
|
|
******************************************
|
|
|
|
|
|
******************************************
|
|
DFT+DMFT Method is used
|
|
******************************************
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 17, nstep: 2, nline: 5, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-07, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
(Edmft 1 0.05553982262)
|
|
|
|
== The DFT+DMFT occupation matrix for correlated electrons is ==
|
|
|
|
-------> For Correlated Atom 1
|
|
|
|
-- spin components 1 1
|
|
0.44167 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 -0.00586
|
|
0.00000 -0.00000 0.44167 0.00000 -0.00000 -0.00000 -0.00000 -0.00533 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.00000 0.30075 0.00000 -0.00000 -0.00000 0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00533 -0.00000 0.00000 0.44167 0.00000 -0.00000 -0.00000
|
|
-0.00005 0.00586 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.30075 0.00000
|
|
|
|
-- spin components 1 2
|
|
-0.00000 0.00000 -0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 -0.00000 0.00000
|
|
0.00533 -0.00000 0.00000 0.00000 0.00004 0.00507 -0.00000 0.00000 0.00003 0.00293
|
|
-0.00000 -0.00000 0.00004 -0.00507 0.00000 0.00000 0.00507 0.00004 0.00000 0.00000
|
|
-0.00000 -0.00533 0.00000 -0.00000 -0.00507 0.00004 -0.00000 -0.00000 0.00293 -0.00003
|
|
0.00000 -0.00000 0.00003 -0.00293 0.00000 0.00000 -0.00293 -0.00003 -0.00000 -0.00000
|
|
|
|
-- spin components 2 1
|
|
-0.00000 -0.00000 0.00533 -0.00000 -0.00000 0.00000 0.00000 0.00533 0.00000 0.00000
|
|
-0.00533 0.00000 0.00000 -0.00000 0.00004 0.00507 0.00000 0.00000 0.00003 0.00293
|
|
0.00000 -0.00000 0.00004 -0.00507 0.00000 0.00000 -0.00507 -0.00004 0.00000 0.00000
|
|
-0.00000 -0.00533 -0.00000 -0.00000 0.00507 -0.00004 -0.00000 -0.00000 -0.00293 0.00003
|
|
-0.00000 -0.00000 0.00003 -0.00293 0.00000 0.00000 0.00293 0.00003 -0.00000 -0.00000
|
|
|
|
-- spin components 2 2
|
|
0.44167 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00005 0.00586
|
|
0.00000 0.00000 0.44167 0.00000 -0.00000 0.00000 0.00000 0.00533 -0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00000 -0.00000 0.30075 -0.00000 -0.00000 0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00000 -0.00533 -0.00000 -0.00000 0.44167 0.00000 -0.00000 0.00000
|
|
0.00005 -0.00586 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.30075 -0.00000
|
|
|
|
ETOT 1 -72.073414129049 -7.207E+01 2.803E-19 4.563E-02
|
|
(Edmft 2 0.05616214366)
|
|
|
|
== The DFT+DMFT occupation matrix for correlated electrons is ==
|
|
|
|
-------> For Correlated Atom 1
|
|
|
|
-- spin components 1 1
|
|
0.44075 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00554
|
|
0.00000 -0.00000 0.44075 0.00000 0.00000 -0.00000 -0.00000 -0.00507 0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.29833 -0.00000 0.00000 -0.00000 -0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00507 -0.00000 0.00000 0.44075 0.00000 0.00000 -0.00000
|
|
-0.00002 0.00554 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.29833 -0.00000
|
|
|
|
-- spin components 1 2
|
|
-0.00000 0.00000 -0.00507 0.00000 -0.00000 -0.00000 0.00000 0.00507 -0.00000 0.00000
|
|
0.00507 -0.00000 0.00000 0.00000 0.00002 0.00480 -0.00000 0.00000 0.00001 0.00277
|
|
0.00000 0.00000 0.00002 -0.00480 0.00000 -0.00000 0.00480 0.00002 0.00000 0.00000
|
|
-0.00000 -0.00507 0.00000 -0.00000 -0.00480 0.00002 0.00000 -0.00000 0.00277 -0.00001
|
|
0.00000 -0.00000 0.00001 -0.00277 0.00000 0.00000 -0.00277 -0.00001 0.00000 -0.00000
|
|
|
|
-- spin components 2 1
|
|
-0.00000 -0.00000 0.00507 -0.00000 0.00000 -0.00000 0.00000 0.00507 0.00000 0.00000
|
|
-0.00507 0.00000 0.00000 -0.00000 0.00002 0.00480 0.00000 0.00000 0.00001 0.00277
|
|
-0.00000 0.00000 0.00002 -0.00480 0.00000 -0.00000 -0.00480 -0.00002 0.00000 0.00000
|
|
-0.00000 -0.00507 -0.00000 -0.00000 0.00480 -0.00002 0.00000 -0.00000 -0.00277 0.00001
|
|
-0.00000 -0.00000 0.00001 -0.00277 0.00000 0.00000 0.00277 0.00001 0.00000 0.00000
|
|
|
|
-- spin components 2 2
|
|
0.44075 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00554
|
|
0.00000 0.00000 0.44075 0.00000 0.00000 0.00000 0.00000 0.00507 0.00000 0.00000
|
|
0.00000 -0.00000 0.00000 -0.00000 0.29833 -0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000 -0.00000 -0.00507 -0.00000 -0.00000 0.44075 0.00000 0.00000 0.00000
|
|
0.00002 -0.00554 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.29833 -0.00000
|
|
|
|
ETOT 2 -72.073079588809 3.345E-04 3.031E-13 1.209E-02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.33170061E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -8.33170061E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -8.33170061E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
density residual= 1.209E-02 exceeds tolvrs= 1.000E-07
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 3.5000000, 3.5000000, 0.0000000, ]
|
|
- [ 0.0000000, 3.5000000, 3.5000000, ]
|
|
- [ 3.5000000, 0.0000000, 3.5000000, ]
|
|
lattice_lengths: [ 4.94975, 4.94975, 4.94975, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 8.5750000E+01
|
|
convergence: {deltae: 3.345E-04, res2: 1.209E-02, residm: 3.031E-13, diffor: 0.000E+00, }
|
|
etotal : -7.20730796E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.87736772E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -8.33170061E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -8.33170061E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -8.33170061E-04, ]
|
|
pressure_GPa: 2.4513E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, V]
|
|
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. mag(i)=approximate local magnetic moment.
|
|
Atom Radius Total density mag(x) mag(y) mag(z)
|
|
1 2.35000 11.751097 0.000000 -0.000000 0.000000
|
|
---------------------------------------------------------------------
|
|
Total magnetization (spheres) 0.000000 -0.000000 0.000000
|
|
Total magnetization (exact) 0.000000 0.000000 -0.000000
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 7.047046889357798
|
|
Compensation charge over fine fft grid = 7.016847720716131
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Component up-up
|
|
=== REAL PART:
|
|
-1.37113 0.27548 -1.43024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.27548 0.16835 -1.51097 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-1.43024 -1.51097 15.83586 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.95133 0.00000 0.00000 0.05261 0.00000 0.00000 0.12165 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.95133 0.00000 0.00000 0.05261 0.00000 0.00000 0.12165 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.95133 0.00000 0.00000 0.05261 0.00000 0.00000 0.12165 ...
|
|
0.00000 0.00000 0.00000 0.05261 0.00000 0.00000 0.04168 0.00000 0.00000 -0.17152 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.05261 0.00000 0.00000 0.04168 0.00000 0.00000 -0.17152 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.05261 0.00000 0.00000 0.04168 0.00000 0.00000 -0.17152 ...
|
|
0.00000 0.00000 0.00000 0.12165 0.00000 0.00000 -0.17152 0.00000 0.00000 2.34157 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.12165 0.00000 0.00000 -0.17152 0.00000 0.00000 2.34157 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.12165 0.00000 0.00000 -0.17152 0.00000 0.00000 2.34157 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.01019 -0.00000 -0.00000 0.00204 -0.00000 -0.00000 -0.01029 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.01019 0.00000 -0.00000 -0.00204 -0.00000 -0.00000 0.01029 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00204 -0.00000 -0.00000 -0.00041 -0.00000 -0.00000 0.00207 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00204 0.00000 0.00000 0.00041 0.00000 -0.00000 -0.00207 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.01029 0.00000 0.00000 0.00207 -0.00000 -0.00000 -0.01052 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.01029 0.00000 0.00000 -0.00207 0.00000 0.00000 0.01052 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component dwn-dwn
|
|
=== REAL PART:
|
|
-1.37113 0.27548 -1.43024 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.27548 0.16835 -1.51097 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-1.43024 -1.51097 15.83586 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.95133 0.00000 0.00000 0.05261 0.00000 0.00000 0.12165 0.00000 0.00000 ...
|
|
-0.00000 0.00000 -0.00000 0.00000 -0.95133 0.00000 0.00000 0.05261 0.00000 0.00000 0.12165 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.95133 0.00000 0.00000 0.05261 0.00000 0.00000 0.12165 ...
|
|
0.00000 0.00000 0.00000 0.05261 0.00000 0.00000 0.04168 0.00000 0.00000 -0.17152 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.05261 0.00000 0.00000 0.04168 0.00000 0.00000 -0.17152 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.05261 0.00000 0.00000 0.04168 0.00000 0.00000 -0.17152 ...
|
|
0.00000 0.00000 0.00000 0.12165 0.00000 0.00000 -0.17152 0.00000 0.00000 2.34157 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.12165 0.00000 0.00000 -0.17152 0.00000 0.00000 2.34157 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.12165 0.00000 0.00000 -0.17152 0.00000 0.00000 2.34157 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.01019 -0.00000 -0.00000 -0.00204 -0.00000 -0.00000 0.01029 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.01019 0.00000 -0.00000 0.00204 -0.00000 -0.00000 -0.01029 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00204 -0.00000 -0.00000 0.00041 -0.00000 -0.00000 -0.00207 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00204 0.00000 0.00000 -0.00041 0.00000 -0.00000 0.00207 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.01029 0.00000 0.00000 -0.00207 -0.00000 -0.00000 0.01052 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.01029 0.00000 0.00000 0.00207 0.00000 0.00000 -0.01052 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component up-dwn
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.01019 0.00000 0.00000 -0.00204 0.00000 0.00000 0.01029 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.01019 0.00000 0.00000 0.00204 0.00000 0.00000 -0.01029 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00204 0.00000 0.00000 0.00041 0.00000 0.00000 -0.00207 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00204 0.00000 0.00000 -0.00041 0.00000 0.00000 0.00207 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.01029 0.00000 0.00000 -0.00207 0.00000 0.00000 0.01052 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.01029 0.00000 0.00000 0.00207 0.00000 0.00000 -0.01052 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 0.00000 -0.00000 -0.00000 0.01019 -0.00000 -0.00000 -0.00204 -0.00000 -0.00000 0.01029 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.01019 -0.00000 -0.00000 0.00204 -0.00000 -0.00000 -0.01029 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00204 0.00000 -0.00000 0.00041 -0.00000 -0.00000 -0.00207 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00204 0.00000 0.00000 -0.00041 -0.00000 -0.00000 0.00207 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.01029 0.00000 0.00000 -0.00207 0.00000 -0.00000 0.01052 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.01029 0.00000 0.00000 0.00207 0.00000 0.00000 -0.01052 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component dwn-up
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.01019 0.00000 0.00000 0.00204 0.00000 0.00000 -0.01029 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.01019 0.00000 0.00000 -0.00204 0.00000 0.00000 0.01029 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00204 0.00000 0.00000 -0.00041 0.00000 0.00000 0.00207 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00204 0.00000 0.00000 0.00041 0.00000 0.00000 -0.00207 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.01029 0.00000 0.00000 0.00207 0.00000 0.00000 -0.01052 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.01029 0.00000 0.00000 -0.00207 0.00000 0.00000 0.01052 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.01019 -0.00000 -0.00000 -0.00204 -0.00000 -0.00000 0.01029 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.01019 -0.00000 -0.00000 0.00204 -0.00000 -0.00000 -0.01029 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00204 0.00000 -0.00000 0.00041 -0.00000 -0.00000 -0.00207 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00204 0.00000 0.00000 -0.00041 -0.00000 -0.00000 0.00207 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.01029 0.00000 0.00000 -0.00207 0.00000 -0.00000 0.01052 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.01029 0.00000 0.00000 0.00207 0.00000 0.00000 -0.01052 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Component dens (n)
|
|
=== REAL PART:
|
|
2.00070 0.00956 0.00047 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00956 1.70313 0.01438 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00047 0.01438 0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 2.00225 -0.00000 0.00000 0.04374 0.00000 0.00000 0.00107 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 2.00225 0.00000 0.00000 0.04374 0.00000 0.00000 0.00107 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 2.00225 0.00000 0.00000 0.04374 0.00000 -0.00000 0.00107 ...
|
|
0.00000 0.00000 0.00000 0.04374 0.00000 0.00000 1.50181 -0.00000 0.00000 0.01618 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 0.04374 0.00000 -0.00000 1.50181 0.00000 0.00000 0.01618 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.04374 0.00000 0.00000 1.50181 0.00000 0.00000 0.01618 ...
|
|
0.00000 0.00000 0.00000 0.00107 0.00000 0.00000 0.01618 0.00000 0.00000 0.00022 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00107 -0.00000 0.00000 0.01618 0.00000 0.00000 0.00022 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00107 0.00000 0.00000 0.01618 0.00000 0.00000 0.00022 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component magn (x)
|
|
=== REAL PART:
|
|
0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 0.00000 -0.00000 -0.00097 -0.00000 -0.00000 -0.01755 -0.00000 0.00000 0.00426 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00097 -0.00000 -0.00000 0.01755 0.00000 -0.00000 -0.00426 -0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 -0.01755 -0.00000 0.00000 0.01568 0.00000 -0.00000 -0.00080 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.01755 -0.00000 -0.00000 -0.01568 0.00000 0.00000 0.00080 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00426 0.00000 0.00000 -0.00080 -0.00000 -0.00000 -0.00001 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00426 0.00000 0.00000 0.00080 -0.00000 -0.00000 0.00001 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component magn (y)
|
|
=== REAL PART:
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00097 0.00000 -0.00000 -0.01755 -0.00000 -0.00000 0.00426 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00097 -0.00000 -0.00000 0.01755 -0.00000 0.00000 -0.00426 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.01755 -0.00000 -0.00000 0.01568 0.00000 -0.00000 -0.00080 ...
|
|
-0.00000 0.00000 0.00000 -0.00000 0.01755 0.00000 0.00000 -0.01568 0.00000 -0.00000 0.00080 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00426 -0.00000 0.00000 -0.00080 0.00000 -0.00000 -0.00001 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00426 0.00000 -0.00000 0.00080 0.00000 -0.00000 0.00001 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component magn (z)
|
|
=== REAL PART:
|
|
0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00097 -0.00000 0.00000 0.01755 0.00000 -0.00000 -0.00426 ...
|
|
0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 -0.00000 0.00000 -0.00097 -0.00000 -0.00000 -0.01755 -0.00000 0.00000 0.00426 0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.01755 0.00000 -0.00000 -0.01568 -0.00000 0.00000 0.00080 ...
|
|
-0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.00000 -0.01755 -0.00000 -0.00000 0.01568 0.00000 0.00000 -0.00080 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00426 0.00000 0.00000 0.00080 -0.00000 0.00000 0.00001 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00426 0.00000 0.00000 -0.00080 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
|
|
"PAW+U" part of augmentation waves occupancies Rhoij:
|
|
Atom # 1 - L=2 ONLY - Component dens (n)
|
|
=== REAL PART:
|
|
0.79995 0.00000 0.00000 0.00000 -0.00000 0.08471 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.79995 0.00000 0.00000 0.00000 0.00000 0.08471 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.56406 -0.00000 0.00000 0.00000 -0.00000 0.06593 0.00000 0.00000
|
|
0.00000 0.00000 -0.00000 0.79995 0.00000 0.00000 0.00000 0.00000 0.08471 0.00000
|
|
-0.00000 0.00000 0.00000 0.00000 0.56406 0.00000 0.00000 0.00000 0.00000 0.06593
|
|
0.08471 0.00000 0.00000 0.00000 0.00000 0.01115 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.08471 -0.00000 0.00000 0.00000 0.00000 0.01115 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.06593 0.00000 0.00000 0.00000 0.00000 0.00975 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.08471 0.00000 0.00000 0.00000 0.00000 0.01115 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.06593 0.00000 0.00000 0.00000 0.00000 0.00975
|
|
=== IMAGINARY PART:
|
|
0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
Atom # 1 - L=2 ONLY - Component magn (x)
|
|
=== REAL PART:
|
|
-0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
|
|
-0.00000 0.00000 0.00004 -0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
0.00000 -0.00000 -0.00000 0.01028 0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00000
|
|
0.00000 0.00000 0.00994 0.00000 0.00574 0.00000 -0.00000 -0.00040 -0.00000 -0.00023
|
|
0.00000 -0.00994 -0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00000 0.00000 -0.00000
|
|
-0.01028 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00574 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00000
|
|
0.00000 -0.00000 0.00000 0.00003 -0.00000 0.00000 0.00000 -0.00000 -0.00010 -0.00000
|
|
0.00000 0.00000 -0.00003 -0.00000 -0.00002 -0.00000 -0.00000 -0.00014 -0.00000 -0.00008
|
|
0.00000 0.00040 0.00000 -0.00000 0.00000 0.00000 0.00014 -0.00000 -0.00000 -0.00000
|
|
-0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00010 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00023 0.00000 0.00000 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00000
|
|
Atom # 1 - L=2 ONLY - Component magn (y)
|
|
=== REAL PART:
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
|
|
-0.00000 0.00000 -0.00004 0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 0.00000 0.00000 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000
|
|
0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.01028 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 -0.00000 -0.00000 0.00000
|
|
0.01028 -0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00000 -0.00000 0.00000 -0.00000
|
|
0.00000 -0.00000 0.00000 0.00994 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 -0.00000
|
|
-0.00000 0.00000 -0.00994 -0.00000 0.00574 0.00000 -0.00000 0.00040 -0.00000 -0.00023
|
|
0.00000 -0.00000 0.00000 -0.00574 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00000
|
|
0.00000 -0.00003 0.00000 -0.00000 0.00000 0.00000 0.00010 -0.00000 -0.00000 0.00000
|
|
0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00010 -0.00000 -0.00000 0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 -0.00040 0.00000 0.00000 0.00000 -0.00000 -0.00014 -0.00000
|
|
0.00000 -0.00000 0.00003 0.00000 -0.00002 0.00000 -0.00000 0.00014 -0.00000 -0.00008
|
|
-0.00000 0.00000 0.00000 0.00023 0.00000 -0.00000 0.00000 0.00000 0.00008 -0.00000
|
|
Atom # 1 - L=2 ONLY - Component magn (z)
|
|
=== REAL PART:
|
|
0.00000 -0.00000 0.00000 0.00000 -0.00005 -0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
|
|
-0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
|
|
-0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
|
|
-0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 -0.00000 -0.00000 -0.01148 0.00000 -0.00000 -0.00000 0.00000 0.00046
|
|
-0.00000 -0.00000 -0.00000 -0.01028 -0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00000
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.01028 0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00000 -0.00000 0.00000
|
|
0.01148 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00004 0.00000 -0.00000 -0.00000 0.00000 0.00016
|
|
0.00000 0.00000 -0.00000 -0.00003 0.00000 0.00000 -0.00000 0.00000 0.00010 0.00000
|
|
0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000
|
|
-0.00000 0.00003 0.00000 0.00000 0.00000 -0.00000 -0.00010 -0.00000 -0.00000 0.00000
|
|
-0.00046 -0.00000 0.00000 -0.00000 0.00000 -0.00016 -0.00000 0.00000 -0.00000 -0.00000
|
|
|
|
---------- 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)
|
|
=> On atom 1, for lpawu, local Mag. x is 0.71628026E-22
|
|
local Mag. y is 0.52078916E-22
|
|
local Mag. z is -0.71371269E-21
|
|
norm of Mag. is 0.71918606E-21
|
|
(along mag axis) occ. for majority spin is = 1.28021
|
|
(along mag axis) occ. for minority spin is = 1.28021
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for component up-up
|
|
( 0.29064, 0.00000) ( -0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.00000, -0.00000) ( -0.00002, -0.00436) (
|
|
( -0.00000, -0.00000) ( 0.29064, 0.00000) ( 0.00000, -0.00000) ( -0.00000, -0.00387) ( -0.00000, -0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.20414, -0.00000) ( -0.00000, -0.00000) ( 0.00000, -0.00000) (
|
|
( 0.00000, 0.00000) ( -0.00000, 0.00387) ( -0.00000, 0.00000) ( 0.29064, 0.00000) ( -0.00000, -0.00000) (
|
|
( -0.00002, 0.00436) ( -0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00000, 0.00000) ( 0.20414, -0.00000) (
|
|
|
|
|
|
Occupation matrix for component dwn-dwn
|
|
( 0.29064, 0.00000) ( 0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00002, 0.00436) (
|
|
( 0.00000, 0.00000) ( 0.29064, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00387) ( 0.00000, 0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.20414, -0.00000) ( -0.00000, 0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, -0.00000) ( 0.00000, -0.00387) ( -0.00000, -0.00000) ( 0.29064, 0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00002, -0.00436) ( 0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.20414, -0.00000) (
|
|
|
|
|
|
Occupation matrix for component up-dwn
|
|
( -0.00000, 0.00000) ( -0.00387, -0.00000) ( 0.00000, -0.00000) ( 0.00000, 0.00387) ( -0.00000, 0.00000) (
|
|
( 0.00387, 0.00000) ( 0.00000, 0.00000) ( 0.00001, 0.00378) ( -0.00000, 0.00000) ( 0.00001, 0.00218) (
|
|
( 0.00000, 0.00000) ( 0.00001, -0.00378) ( 0.00000, -0.00000) ( 0.00378, 0.00001) ( 0.00000, -0.00000) (
|
|
( -0.00000, -0.00387) ( 0.00000, -0.00000) ( -0.00378, 0.00001) ( -0.00000, -0.00000) ( 0.00218, -0.00001) (
|
|
( 0.00000, -0.00000) ( 0.00001, -0.00218) ( 0.00000, 0.00000) ( -0.00218, -0.00001) ( 0.00000, -0.00000) (
|
|
|
|
|
|
Occupation matrix for component dwn-up
|
|
( -0.00000, -0.00000) ( 0.00387, -0.00000) ( 0.00000, 0.00000) ( -0.00000, 0.00387) ( 0.00000, 0.00000) (
|
|
( -0.00387, 0.00000) ( 0.00000, -0.00000) ( 0.00001, 0.00378) ( 0.00000, 0.00000) ( 0.00001, 0.00218) (
|
|
( 0.00000, 0.00000) ( 0.00001, -0.00378) ( 0.00000, 0.00000) ( -0.00378, -0.00001) ( 0.00000, 0.00000) (
|
|
( 0.00000, -0.00387) ( -0.00000, -0.00000) ( 0.00378, -0.00001) ( -0.00000, -0.00000) ( -0.00218, 0.00001) (
|
|
( -0.00000, -0.00000) ( 0.00001, -0.00218) ( 0.00000, 0.00000) ( 0.00218, 0.00001) ( 0.00000, 0.00000) (
|
|
|
|
|
|
|
|
== Occupation matrix in the complex harmonics basis for component up-up
|
|
( 0.25175, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00000, -0.00000) ( -0.04325, -0.00002) (
|
|
( 0.00000, -0.00000) ( 0.29452, 0.00000) ( -0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00000, 0.00000) (
|
|
( 0.00000, 0.00000) ( -0.00000, -0.00000) ( 0.20414, -0.00000) ( 0.00000, -0.00000) ( 0.00000, 0.00000) (
|
|
( -0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.28677, 0.00000) ( 0.00000, 0.00000) (
|
|
( -0.04325, 0.00002) ( -0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.24303, 0.00000) (
|
|
|
|
== Occupation matrix in the complex harmonics basis for component dwn-dwn
|
|
( 0.24303, 0.00000) ( -0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( -0.04325, 0.00002) (
|
|
( -0.00000, 0.00000) ( 0.28677, 0.00000) ( -0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, 0.00000) ( -0.00000, -0.00000) ( 0.20414, -0.00000) ( 0.00000, -0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.29452, 0.00000) ( -0.00000, -0.00000) (
|
|
( -0.04325, -0.00002) ( 0.00000, -0.00000) ( 0.00000, 0.00000) ( -0.00000, 0.00000) ( 0.25175, 0.00000) (
|
|
|
|
== Occupation matrix in the complex harmonics basis for component up-dwn
|
|
( -0.00000, -0.00000) ( -0.00605, -0.00001) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( -0.00000, 0.00000) (
|
|
( 0.00000, 0.00000) ( -0.00000, -0.00000) ( -0.00534, 0.00002) ( 0.00000, 0.00000) ( 0.00000, -0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( -0.00534, -0.00002) ( 0.00000, 0.00000) (
|
|
( 0.00169, 0.00001) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00605, 0.00001) (
|
|
( 0.00000, -0.00000) ( 0.00169, -0.00001) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) (
|
|
|
|
== Occupation matrix in the complex harmonics basis for component dwn-up
|
|
( -0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.00169, -0.00001) ( 0.00000, 0.00000) (
|
|
( -0.00605, 0.00001) ( -0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.00169, 0.00001) (
|
|
( 0.00000, 0.00000) ( -0.00534, -0.00002) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, -0.00000) ( -0.00534, 0.00002) ( 0.00000, -0.00000) ( 0.00000, -0.00000) (
|
|
( -0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00605, -0.00001) ( 0.00000, -0.00000) (
|
|
|
|
|
|
|
|
== Occupation matrix in the J (= L-1/2, L+1/2) and M_J basis
|
|
( 0.264, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( 0.018, 0.000) ( -0.000, -0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.039, 0.000) (
|
|
( 0.000, -0.000) ( 0.264, 0.000) ( 0.000, -0.000) ( -0.000, 0.000) ( 0.000, -0.000) ( -0.000, 0.000) ( -0.043, -0.000) ( 0.000, -0.000) ( -0.000, 0.000) ( 0.000, -0.000) (
|
|
( -0.000, -0.000) ( 0.000, 0.000) ( 0.264, 0.000) ( -0.000, -0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.043, 0.000) ( -0.000, -0.000) ( 0.000, -0.000) (
|
|
( 0.000, 0.000) ( 0.000, -0.000) ( -0.000, 0.000) ( 0.264, 0.000) ( -0.039, -0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( -0.000, 0.000) ( -0.018, -0.000) ( 0.000, -0.000) (
|
|
( 0.000, -0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( -0.039, 0.000) ( 0.243, 0.000) ( -0.000, 0.000) ( 0.000, -0.000) ( 0.000, -0.000) ( -0.018, -0.000) ( 0.000, 0.000) (
|
|
( 0.018, -0.000) ( -0.000, -0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( -0.000, -0.000) ( 0.275, 0.000) ( -0.000, 0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( -0.018, -0.000) (
|
|
( -0.000, 0.000) ( -0.043, 0.000) ( 0.000, -0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( -0.000, -0.000) ( 0.235, 0.000) ( 0.000, -0.000) ( 0.000, -0.000) ( -0.000, 0.000) (
|
|
( -0.000, -0.000) ( 0.000, 0.000) ( 0.043, -0.000) ( -0.000, -0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.235, 0.000) ( 0.000, -0.000) ( 0.000, -0.000) (
|
|
( 0.000, -0.000) ( 0.000, -0.000) ( -0.000, 0.000) ( -0.018, 0.000) ( -0.018, 0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.275, 0.000) ( 0.000, -0.000) (
|
|
( 0.039, -0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( -0.018, 0.000) ( -0.000, -0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.243, 0.000) (
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 15.425E-15; max= 30.310E-14
|
|
-0.1667 -0.3333 0.0000 1 3.01772E-12 kpt; spin; max resid(k); each band:
|
|
1.51E-13 1.51E-13 8.59E-15 8.60E-15 6.15E-15 6.15E-15 5.70E-15 5.70E-15
|
|
1.30E-16 1.30E-16 3.02E-17 3.02E-17 1.87E-16 1.87E-16 9.21E-19 9.16E-19
|
|
5.95E-17 5.95E-17 7.55E-19 7.49E-19 3.01E-12 3.02E-12
|
|
-0.1667 0.3333 0.0000 1 1.51316E-13 kpt; spin; max resid(k); each band:
|
|
2.12E-14 2.13E-14 1.10E-15 1.10E-15 1.01E-15 1.01E-15 5.48E-15 5.48E-15
|
|
1.11E-17 1.11E-17 5.08E-17 5.06E-17 3.33E-17 3.32E-17 3.15E-19 3.14E-19
|
|
6.61E-19 6.62E-19 3.57E-17 3.58E-17 1.51E-13 1.51E-13
|
|
-0.3333 0.5000 0.0000 1 5.64321E-10 kpt; spin; max resid(k); each band:
|
|
3.03E-13 3.03E-13 2.09E-14 2.09E-14 2.28E-14 2.28E-14 1.18E-14 1.18E-14
|
|
1.84E-17 1.83E-17 4.92E-16 4.92E-16 1.77E-16 1.77E-16 1.61E-18 1.62E-18
|
|
1.15E-19 1.18E-19 1.94E-16 1.94E-16 5.64E-10 5.64E-10
|
|
-0.1667 0.5000 0.1667 1 1.66377E-13 kpt; spin; max resid(k); each band:
|
|
1.66E-13 1.66E-13 9.22E-15 9.23E-15 1.36E-14 1.36E-14 1.24E-14 1.24E-14
|
|
1.05E-17 1.05E-17 7.20E-17 7.02E-17 5.47E-18 5.47E-18 2.85E-18 2.99E-18
|
|
5.16E-18 5.15E-18 5.49E-16 5.49E-16 7.28E-16 7.25E-16
|
|
-0.1667 -0.3333 0.3333 1 1.66379E-13 kpt; spin; max resid(k); each band:
|
|
1.66E-13 1.66E-13 9.22E-15 9.23E-15 1.36E-14 1.36E-14 1.24E-14 1.24E-14
|
|
1.05E-17 1.05E-17 7.21E-17 7.02E-17 5.47E-18 5.47E-18 2.85E-18 2.99E-18
|
|
5.16E-18 5.15E-18 5.49E-16 5.49E-16 7.28E-16 7.25E-16
|
|
-0.1667 0.0000 0.0000 1 3.67449E-13 kpt; spin; max resid(k); each band:
|
|
6.41E-15 6.40E-15 8.36E-16 8.36E-16 4.82E-16 4.82E-16 9.61E-18 9.59E-18
|
|
8.23E-19 8.23E-19 1.75E-18 1.75E-18 1.33E-19 1.30E-19 7.06E-20 7.07E-20
|
|
1.71E-20 1.71E-20 3.76E-22 3.47E-22 3.67E-13 3.67E-13
|
|
0.5000 0.0000 0.0000 1 3.80323E-18 kpt; spin; max resid(k); each band:
|
|
3.80E-18 3.80E-18 1.08E-18 1.08E-18 3.33E-18 3.33E-18 9.89E-21 9.97E-21
|
|
4.55E-20 4.55E-20 4.71E-22 4.58E-22 1.37E-20 1.37E-20 4.76E-20 4.76E-20
|
|
5.27E-24 5.28E-24 2.59E-23 2.58E-23 6.87E-21 6.87E-21
|
|
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
|
|
length scales= 7.000000000000 7.000000000000 7.000000000000 bohr
|
|
= 3.704240460130 3.704240460130 3.704240460130 angstroms
|
|
prteigrs : about to open file t83_MPI10o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.38774 Average Vxc (hartree)= -0.50582
|
|
Eigenvalues (hartree) for nkpt= 7 k points:
|
|
kpt# 1, nband= 22, wtk= 0.22222, kpt= -0.1667 -0.3333 0.0000 (reduced coord)
|
|
-1.92916 -1.92916 -0.99907 -0.99907 -0.96930 -0.96930 -0.95942 -0.95942
|
|
0.24251 0.24251 0.33714 0.33714 0.39141 0.39141 0.42909 0.42909
|
|
0.48104 0.48104 0.50105 0.50105 0.94882 0.94882
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.99291 0.99291 0.95234 0.95235 0.36693 0.36671 0.04102 0.04101
|
|
0.02885 0.02884 0.02661 0.02660 0.00000 0.00000
|
|
kpt# 2, nband= 22, wtk= 0.22222, kpt= -0.1667 0.3333 0.0000 (reduced coord)
|
|
-1.92686 -1.92686 -1.00554 -1.00554 -0.97438 -0.97438 -0.96072 -0.96072
|
|
0.27915 0.27915 0.35773 0.35773 0.37362 0.37363 0.41360 0.41360
|
|
0.48405 0.48405 0.56782 0.56782 0.82583 0.82583
|
|
occupation numbers for kpt# 2
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.97617 0.97617 0.94033 0.94035 0.84578 0.84575 0.05922 0.05919
|
|
0.03156 0.03156 0.01994 0.01994 0.00000 0.00000
|
|
kpt# 3, nband= 22, wtk= 0.22222, kpt= -0.3333 0.5000 0.0000 (reduced coord)
|
|
-1.92464 -1.92464 -1.00746 -1.00746 -0.97803 -0.97803 -0.96692 -0.96692
|
|
0.26599 0.26599 0.29830 0.29830 0.42162 0.42162 0.47884 0.47884
|
|
0.52440 0.52440 0.60136 0.60136 0.84137 0.84137
|
|
occupation numbers for kpt# 3
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.95770 0.95770 0.95702 0.95702 0.03640 0.03638 0.02736 0.02736
|
|
0.02878 0.02878 0.01442 0.01442 0.00000 0.00000
|
|
kpt# 4, nband= 22, wtk= 0.11111, kpt= -0.1667 0.5000 0.1667 (reduced coord)
|
|
-1.92461 -1.92461 -1.00667 -1.00667 -0.97919 -0.97919 -0.96720 -0.96720
|
|
0.30898 0.30898 0.32143 0.32143 0.36229 0.36229 0.44594 0.44594
|
|
0.51381 0.51381 0.68083 0.68083 0.75209 0.75209
|
|
occupation numbers for kpt# 4
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.95397 0.95398 0.95407 0.95408 0.93705 0.93705 0.02885 0.02885
|
|
0.03104 0.03103 0.00901 0.00901 0.00000 0.00000
|
|
kpt# 5, nband= 22, wtk= 0.11111, kpt= -0.1667 -0.3333 0.3333 (reduced coord)
|
|
-1.92461 -1.92461 -1.00667 -1.00667 -0.97919 -0.97919 -0.96720 -0.96720
|
|
0.30898 0.30898 0.32143 0.32143 0.36229 0.36229 0.44594 0.44594
|
|
0.51381 0.51381 0.68083 0.68083 0.75209 0.75209
|
|
occupation numbers for kpt# 5
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.95397 0.95398 0.95407 0.95408 0.93705 0.93705 0.02885 0.02885
|
|
0.03104 0.03103 0.00901 0.00901 0.00000 0.00000
|
|
kpt# 6, nband= 22, wtk= 0.07407, kpt= -0.1667 0.0000 0.0000 (reduced coord)
|
|
-1.93366 -1.93366 -0.98865 -0.98865 -0.95952 -0.95952 -0.95378 -0.95378
|
|
0.16573 0.16573 0.37541 0.37541 0.40464 0.40464 0.40622 0.40622
|
|
0.46218 0.46218 0.46294 0.46294 1.05448 1.05448
|
|
occupation numbers for kpt# 6
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.99963 0.99963 0.81966 0.81966 0.13852 0.13844 0.11401 0.11401
|
|
0.02698 0.02698 0.02608 0.02607 0.00000 0.00000
|
|
kpt# 7, nband= 22, wtk= 0.03704, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-1.92683 -1.92683 -1.01052 -1.01052 -0.97220 -0.97220 -0.95772 -0.95772
|
|
0.25337 0.25337 0.38734 0.38735 0.38893 0.38893 0.42598 0.42598
|
|
0.51749 0.51749 0.51849 0.51849 0.75829 0.75829
|
|
occupation numbers for kpt# 7
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.96160 0.96160 0.49051 0.49022 0.43484 0.43484 0.00411 0.00411
|
|
0.02860 0.02860 0.02775 0.02774 0.00000 0.00000
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 1.5202E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 1.5020E+00 at reduced coord. 0.0000 0.0278 0.9722
|
|
) Minimum= 3.3031E-02 at reduced coord. 0.5000 0.5000 0.5000
|
|
)Next minimum= 3.3068E-02 at reduced coord. 0.5000 0.5000 0.4722
|
|
Integrated= 1.3000E+01
|
|
x component of magnetization [el/Bohr^3]
|
|
) Maximum= 3.3827E-06 at reduced coord. 0.1111 0.7500 0.8889
|
|
)Next maximum= 3.3827E-06 at reduced coord. 0.2500 0.1111 0.7500
|
|
) Minimum= -3.3827E-06 at reduced coord. 0.8889 0.7500 0.1111
|
|
)Next minimum= -3.3827E-06 at reduced coord. 0.7500 0.1111 0.2500
|
|
Integrated= 0.0000E+00
|
|
y component of magnetization [el/Bohr^3]
|
|
) Maximum= 3.3827E-06 at reduced coord. 0.2500 0.7500 0.8889
|
|
)Next maximum= 3.3827E-06 at reduced coord. 0.8889 0.1111 0.7500
|
|
) Minimum= -3.3827E-06 at reduced coord. 0.2500 0.7500 0.1111
|
|
)Next minimum= -3.3827E-06 at reduced coord. 0.8889 0.1111 0.2500
|
|
Integrated= 0.0000E+00
|
|
z component of magnetization [el/Bohr^3]
|
|
) Maximum= 3.3827E-06 at reduced coord. 0.2500 0.1111 0.8889
|
|
)Next maximum= 3.3827E-06 at reduced coord. 0.8889 0.2500 0.7500
|
|
) Minimum= -3.3827E-06 at reduced coord. 0.2500 0.8889 0.1111
|
|
)Next minimum= -3.3827E-06 at reduced coord. 0.8889 0.7500 0.2500
|
|
Integrated= 0.0000E+00
|
|
Magnetization (absolute value) [el/Bohr^3]
|
|
) Maximum= 3.8382E-06 at reduced coord. 0.1667 0.7222 0.9444
|
|
)Next maximum= 3.8382E-06 at reduced coord. 0.7222 0.1667 0.9444
|
|
) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next minimum= 0.0000E+00 at reduced coord. 0.0278 0.0000 0.0000
|
|
Integrated= 6.6976E-05
|
|
Relative magnetization (=zeta, between -1 and 1)
|
|
) Maximum= 2.1827E-05 at reduced coord. 0.2222 0.6111 0.9167
|
|
)Next maximum= 2.1827E-05 at reduced coord. 0.6111 0.2500 0.9167
|
|
) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next minimum= 0.0000E+00 at reduced coord. 0.0278 0.0000 0.0000
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 2, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 6.17970445753736E+00
|
|
hartree : 1.08999538295454E+01
|
|
xc : -7.90387841341107E+00
|
|
Ewald energy : -5.53458350375165E+01
|
|
psp_core : 4.12014356490741E+00
|
|
local_psp : -3.45750360300472E+01
|
|
spherical_terms : 4.57687300379216E+00
|
|
internal : -7.20480746251924E+01
|
|
total_energy : -7.20480746251924E+01
|
|
total_energy_eV : -1.96052781500004E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 2, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -8.13424212389940E+00
|
|
Ewald energy : -5.53458350375165E+01
|
|
psp_core : 4.12014356490741E+00
|
|
xc_dc : -8.43469614645793E+00
|
|
spherical_terms : -4.27844984584269E+00
|
|
internal : -7.20730795888091E+01
|
|
total_energy_dc : -7.20730795888091E+01
|
|
total_energy_dc_eV : -1.96120823466341E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.33170061E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -8.33170061E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -8.33170061E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 2.4513E+01 GPa]
|
|
- sigma(1 1)= -2.45127054E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -2.45127054E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -2.45127054E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
|
|
amu 5.09415000E+01
|
|
dmatpuopt 1
|
|
dmftbandf1 0
|
|
dmftbandf2 20
|
|
dmftbandi1 0
|
|
dmftbandi2 9
|
|
dmft_iter1 0
|
|
dmft_iter2 1
|
|
dmft_mxsf1 3.0000000000E-01
|
|
dmft_mxsf2 7.0000000000E-01
|
|
dmft_nwli1 0
|
|
dmft_nwli2 100000
|
|
dmft_nwlo1 0
|
|
dmft_nwlo2 100
|
|
dmft_solv1 5
|
|
dmft_solv2 8
|
|
ecut 1.60000000E+01 Hartree
|
|
etotal1 -7.2162012569E+01
|
|
etotal2 -7.2073079589E+01
|
|
fcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart2 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
|
|
- fftalg 512
|
|
getwfk -1
|
|
istwfk 0 0 0 0 0 0 1
|
|
ixc 7
|
|
jdtset 1 2
|
|
jpawu1 0.00000000E+00 Hartree
|
|
jpawu2 1.83746627E-02 Hartree
|
|
kpt -1.66666667E-01 -3.33333333E-01 0.00000000E+00
|
|
-1.66666667E-01 3.33333333E-01 0.00000000E+00
|
|
-3.33333333E-01 5.00000000E-01 0.00000000E+00
|
|
-1.66666667E-01 5.00000000E-01 1.66666667E-01
|
|
-1.66666667E-01 -3.33333333E-01 3.33333333E-01
|
|
-1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kptopt 4
|
|
kptrlatt 3 -3 3 -3 3 3 -3 -3 3
|
|
kptrlen 2.10000000E+01
|
|
lpawu 2
|
|
P mkmem 1
|
|
natom 1
|
|
nband 22
|
|
nbdbuf 4
|
|
ndtset 2
|
|
ngfft 18 18 18
|
|
ngfftdg 36 36 36
|
|
nkpt 7
|
|
nline1 4
|
|
nline2 5
|
|
nnsclo1 0
|
|
nnsclo2 5
|
|
nspden 4
|
|
nspinor 2
|
|
nstep1 30
|
|
nstep2 2
|
|
nsym 24
|
|
ntypat 1
|
|
occ1 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.999614 0.999614
|
|
0.361550 0.361550 0.001704 0.001704 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.988685 0.988685
|
|
0.894215 0.894215 0.018527 0.018527 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.999999 0.999999
|
|
0.003974 0.003974 0.000001 0.000001 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.999995 0.999995 0.999964 0.999964
|
|
0.979612 0.979612 0.000120 0.000120 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.999995 0.999995 0.999964 0.999964
|
|
0.979612 0.979612 0.000120 0.000120 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.875444 0.875444
|
|
0.072716 0.072716 0.057395 0.057395 0.000010 0.000010
|
|
0.000009 0.000009 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.531680 0.531680
|
|
0.468257 0.468257 0.001156 0.001156 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
occ2 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.992909 0.992911 0.952341 0.952345
|
|
0.366932 0.366707 0.041022 0.041014 0.028845 0.028840
|
|
0.026606 0.026602 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.976169 0.976171 0.940328 0.940348
|
|
0.845779 0.845748 0.059217 0.059193 0.031562 0.031558
|
|
0.019942 0.019941 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.957700 0.957702 0.957023 0.957024
|
|
0.036396 0.036385 0.027362 0.027358 0.028780 0.028777
|
|
0.014422 0.014420 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.953973 0.953977 0.954073 0.954079
|
|
0.937048 0.937051 0.028850 0.028850 0.031036 0.031034
|
|
0.009007 0.009006 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.953973 0.953977 0.954073 0.954079
|
|
0.937048 0.937051 0.028850 0.028850 0.031036 0.031034
|
|
0.009007 0.009006 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.999626 0.999626 0.819655 0.819655
|
|
0.138517 0.138441 0.114011 0.114011 0.026984 0.026984
|
|
0.026077 0.026072 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.961596 0.961596 0.490509 0.490218
|
|
0.434836 0.434836 0.004108 0.004108 0.028601 0.028601
|
|
0.027747 0.027740 0.000000 0.000000
|
|
occopt 3
|
|
optforces1 2
|
|
optforces2 0
|
|
- paral_atom 0
|
|
pawcpxocc 2
|
|
pawecutdg 6.00000000E+01 Hartree
|
|
pawovlp -1.0000000000E+00
|
|
pawprtvol 3
|
|
pawspnorb 1
|
|
prtvol 4
|
|
rprim 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 209
|
|
strten1 -1.4559662556E-04 -1.4559662556E-04 -1.4559662556E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 -8.3317006124E-04 -8.3317006124E-04 -8.3317006124E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
|
|
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
|
|
1 0 0 1 -1 0 1 0 -1 0 1 -1 -1 1 0 0 1 0
|
|
-1 0 0 0 0 -1 0 -1 0 0 -1 1 0 0 1 -1 0 1
|
|
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
|
|
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
|
|
-1 0 1 0 -1 1 0 0 1 0 1 0 0 1 -1 -1 1 0
|
|
1 0 -1 1 0 0 1 -1 0 0 -1 0 -1 0 0 0 0 -1
|
|
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
|
|
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
|
|
0 0 -1 0 -1 0 -1 0 0 -1 1 0 0 1 0 0 1 -1
|
|
0 0 1 -1 0 1 0 -1 1 1 -1 0 1 0 -1 1 0 0
|
|
tolvrs 1.00000000E-07
|
|
tsmear 6.33363084E-03 Hartree
|
|
typat 1
|
|
upawu1 0.00000000E+00 Hartree
|
|
upawu2 1.50672234E-01 Hartree
|
|
usedmft1 0
|
|
usedmft2 1
|
|
usepawu1 1
|
|
usepawu2 10
|
|
useylm 1
|
|
wtk 0.22222 0.22222 0.22222 0.11111 0.11111 0.07407
|
|
0.03704
|
|
znucl 23.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- 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] Gamma and beta cerium: DFT+U calculations of ground-state parameters.
|
|
- B. Amadon, F. Jollet and M. Torrent, Phys. Rev. B 77, 155104 (2008).
|
|
- Comment: DFT+U calculations, usepawu/=0. Strong suggestion to cite this paper.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2008a
|
|
-
|
|
- [4] 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
|
|
-
|
|
- [5] 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
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-
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- [6] ABINIT: Overview, and focus on selected capabilities
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- J. Chem. Phys. 152, 124102 (2020).
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- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
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- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
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- G.Brunin, D.Caliste, M.Cote,
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- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
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- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
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- A.Martin,
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- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
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- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
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- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
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- Comment: a global overview of ABINIT, with focus on selected capabilities .
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- Note that a version of this paper, that is not formatted for J. Chem. Phys
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- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
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- The licence allows the authors to put it on the Web.
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
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-
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- [7] Recent developments in the ABINIT software package.
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- Computer Phys. Comm. 205, 106 (2016).
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- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
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- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
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- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
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- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
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- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
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- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
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- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
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- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
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- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
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- B.Xu, A.Zhou, J.W.Zwanziger.
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- Comment: the fourth generic paper describing the ABINIT project.
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- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
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- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
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- The licence allows the authors to put it on the Web.
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
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-
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- Proc. 0 individual time (sec): cpu= 99.0 wall= 102.5
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================================================================================
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Calculation completed.
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.Delivered 3 WARNINGs and 0 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 1020.5 wall= 1024.4
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