mirror of https://github.com/abinit/abinit.git
2046 lines
147 KiB
Plaintext
2046 lines
147 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 19h38 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI10/paral_t84_MPI10/t84.abi
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- output file -> t84_MPI10.abo
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- root for input files -> t84_MPI10i
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- root for output files -> t84_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 = 2
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mpw = 137 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 34.798 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.324 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 = 2
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mpw = 137 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 34.798 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.324 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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- iomode 1
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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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bandpp 11
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densfor_pred 6
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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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dmft_charge_prec1 1.0000000000E-06
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dmft_charge_prec2 1.0000000000E-10
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ecut 1.60000000E+01 Hartree
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- fftalg 512
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getwfk1 0
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getwfk2 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 2
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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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- npband 2
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- np_spkpt 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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paral_kgb 1
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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-12
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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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wfoptalg 114
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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: 137, }
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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: 1, }
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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= 135 for ikpt= 1 by node 0
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P newkpt: treating 22 bands with npw= 129 for ikpt= 2 by node 0
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P newkpt: treating 22 bands with npw= 131 for ikpt= 3 by node 1
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P newkpt: treating 22 bands with npw= 131 for ikpt= 4 by node 1
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P newkpt: treating 22 bands with npw= 131 for ikpt= 5 by node 2
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P newkpt: treating 22 bands with npw= 137 for ikpt= 6 by node 2
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P newkpt: treating 22 bands with npw= 133 for ikpt= 7 by node 3
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_setup2: Arith. and geom. avg. npw (full set) are 131.963 131.939
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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: 114, }
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tolerances: {tolvrs: 1.00E-12, }
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...
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iter Etot(hartree) deltaE(h) residm nres2
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ETOT 1 -72.260822198766 -7.226E+01 2.236E-08 7.447E+01
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ETOT 2 -72.210285950032 5.054E-02 2.386E-11 9.907E+00
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ETOT 3 -72.167680429996 4.261E-02 1.482E-08 2.965E+00
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ETOT 4 -72.162090182211 5.590E-03 1.048E-09 2.843E-02
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ETOT 5 -72.162015556761 7.463E-05 4.804E-12 1.074E-03
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ETOT 6 -72.162012656661 2.900E-06 1.155E-12 5.027E-05
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ETOT 7 -72.162012569246 8.742E-08 2.535E-14 8.268E-07
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ETOT 8 -72.162012568902 3.438E-10 9.988E-16 5.080E-09
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ETOT 9 -72.162012568981 -7.974E-11 3.296E-17 1.386E-09
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ETOT 10 -72.162012568976 5.315E-12 1.085E-18 1.332E-12
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ETOT 11 -72.162012568974 1.819E-12 6.201E-21 5.352E-14
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At SCF step 11 nres2 = 5.35E-14 < tolvrs= 1.00E-12 =>converged.
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= -1.46069119E-04 sigma(3 2)= 0.00000000E+00
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sigma(2 2)= -1.46069119E-04 sigma(3 1)= 0.00000000E+00
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sigma(3 3)= -1.46069119E-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: 1.819E-12, res2: 5.352E-14, residm: 6.201E-21, diffor: null, }
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etotal : -7.21620126E+01
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entropy : 0.00000000E+00
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fermie : 3.82134277E-01
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cartesian_stress_tensor: # hartree/bohr^3
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- [ -1.46069119E-04, 0.00000000E+00, 0.00000000E+00, ]
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- [ 0.00000000E+00, -1.46069119E-04, 0.00000000E+00, ]
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- [ 0.00000000E+00, 0.00000000E+00, -1.46069119E-04, ]
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pressure_GPa: 4.2975E+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 11.747141 -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 = 7.019504975032439
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Compensation charge over fine fft grid = 7.019514190929244
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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 -1.44794 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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-1.44794 -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 -1.44794 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 ...
|
|
-1.44794 -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 1.48349 -0.00000 0.00000 0.01584 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.03319 0.00000 -0.00000 1.48349 0.00000 0.00000 0.01584 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.03319 0.00000 0.00000 1.48349 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:
|
|
0.79674 0.00000 0.00000 0.00000 0.00000 0.08654 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.79674 -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 0.79674 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 -0.91199950E-32
|
|
local Mag. y is -0.10542587E-31
|
|
local Mag. z is -0.17168150E-30
|
|
norm of Mag. is 0.17224650E-30
|
|
(along mag axis) occ. for majority spin is = 1.28006
|
|
(along mag axis) occ. for minority spin is = 1.28006
|
|
|
|
== 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= 78.051E-23; max= 62.011E-22
|
|
-0.1667 -0.3333 0.0000 1 4.84743E-21 kpt; spin; max resid(k); each band:
|
|
1.60E-22 1.60E-22 6.64E-22 6.64E-22 7.42E-22 7.42E-22 9.85E-22 9.85E-22
|
|
2.97E-23 2.97E-23 4.56E-22 4.56E-22 1.39E-22 1.39E-22 4.36E-22 4.36E-22
|
|
2.72E-22 2.72E-22 1.11E-22 1.11E-22 4.85E-21 4.85E-21
|
|
-0.1667 0.3333 0.0000 1 1.65592E-20 kpt; spin; max resid(k); each band:
|
|
1.08E-22 1.08E-22 2.59E-22 2.59E-22 4.57E-22 4.57E-22 6.11E-22 6.11E-22
|
|
6.96E-23 6.96E-23 2.53E-22 2.53E-22 1.09E-21 1.09E-21 1.60E-22 1.60E-22
|
|
2.70E-22 2.70E-22 2.63E-23 2.63E-23 1.66E-20 1.66E-20
|
|
-0.3333 0.5000 0.0000 1 1.01085E-19 kpt; spin; max resid(k); each band:
|
|
6.00E-22 6.00E-22 3.68E-22 3.68E-22 5.53E-22 5.52E-22 1.85E-21 1.84E-21
|
|
8.95E-22 8.95E-22 6.14E-22 6.14E-22 6.09E-22 6.09E-22 4.63E-22 4.66E-22
|
|
2.25E-23 2.25E-23 1.63E-21 1.63E-21 1.01E-19 1.01E-19
|
|
-0.1667 0.5000 0.1667 1 6.19584E-21 kpt; spin; max resid(k); each band:
|
|
1.57E-22 1.57E-22 2.65E-22 2.65E-22 1.67E-22 1.67E-22 8.36E-22 8.36E-22
|
|
1.95E-21 1.95E-21 3.67E-22 3.67E-22 6.20E-21 6.20E-21 1.39E-21 1.39E-21
|
|
1.95E-22 1.95E-22 5.10E-21 5.10E-21 2.61E-21 2.61E-21
|
|
-0.1667 -0.3333 0.3333 1 6.20113E-21 kpt; spin; max resid(k); each band:
|
|
1.57E-22 1.57E-22 2.66E-22 2.66E-22 1.68E-22 1.68E-22 8.41E-22 8.41E-22
|
|
1.95E-21 1.95E-21 3.67E-22 3.67E-22 6.20E-21 6.20E-21 1.39E-21 1.39E-21
|
|
1.94E-22 1.94E-22 5.11E-21 5.11E-21 2.61E-21 2.61E-21
|
|
-0.1667 0.0000 0.0000 1 1.22942E-18 kpt; spin; max resid(k); each band:
|
|
1.18E-23 8.41E-24 1.41E-21 1.56E-21 1.67E-21 1.73E-21 3.65E-21 3.80E-21
|
|
4.78E-24 4.82E-24 8.13E-23 8.78E-23 1.43E-22 1.45E-22 1.40E-22 1.37E-22
|
|
1.82E-22 1.75E-22 1.76E-22 1.73E-22 1.23E-18 1.01E-18
|
|
0.5000 0.0000 0.0000 1 2.55972E-21 kpt; spin; max resid(k); each band:
|
|
3.23E-24 3.23E-24 6.58E-22 6.58E-22 2.16E-21 2.16E-21 2.56E-21 2.56E-21
|
|
1.20E-23 1.20E-23 3.24E-23 3.24E-23 3.23E-23 3.23E-23 5.05E-23 5.05E-23
|
|
4.19E-24 4.19E-24 4.29E-24 4.29E-24 1.44E-23 1.44E-23
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 7.000000000000 7.000000000000 bohr
|
|
= 3.704240460130 3.704240460130 3.704240460130 angstroms
|
|
prteigrs : about to open file t84_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)
|
|
-1.93893 -1.93893 -1.00817 -1.00817 -0.97839 -0.97839 -0.96862 -0.96862
|
|
0.24104 0.24104 0.33236 0.33236 0.38574 0.38574 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)
|
|
-1.93667 -1.93667 -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 0.98869 0.98869 0.89422 0.89422 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 -0.97601 -0.97601
|
|
0.26281 0.26281 0.29391 0.29391 0.41712 0.41712 0.47150 0.47150
|
|
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)
|
|
-1.93445 -1.93445 -1.01568 -1.01568 -0.98811 -0.98811 -0.97630 -0.97630
|
|
0.30531 0.30531 0.31732 0.31732 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)
|
|
-1.93445 -1.93445 -1.01568 -1.01568 -0.98811 -0.98811 -0.97630 -0.97630
|
|
0.30531 0.30531 0.31732 0.31732 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 0.07271 0.07271 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 0.46825 0.46825 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= 0.0000E+00 at reduced coord. 0.9722 0.9722 0.9722
|
|
)Next maximum= 0.0000E+00 at reduced coord. 0.9444 0.9722 0.9722
|
|
) 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= 0.0000E+00
|
|
y component of magnetization [el/Bohr^3]
|
|
) Maximum= 0.0000E+00 at reduced coord. 0.9722 0.9722 0.9722
|
|
)Next maximum= 0.0000E+00 at reduced coord. 0.9444 0.9722 0.9722
|
|
) 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= 0.0000E+00
|
|
z component of magnetization [el/Bohr^3]
|
|
) Maximum= 0.0000E+00 at reduced coord. 0.9722 0.9722 0.9722
|
|
)Next maximum= 0.0000E+00 at reduced coord. 0.9444 0.9722 0.9722
|
|
) 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= 0.0000E+00
|
|
Magnetization (absolute value) [el/Bohr^3]
|
|
) Maximum= 0.0000E+00 at reduced coord. 0.9722 0.9722 0.9722
|
|
)Next maximum= 0.0000E+00 at reduced coord. 0.9444 0.9722 0.9722
|
|
) 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= 0.0000E+00
|
|
Relative magnetization (=zeta, between -1 and 1)
|
|
) Maximum= 0.0000E+00 at reduced coord. 0.9722 0.9722 0.9722
|
|
)Next maximum= 0.0000E+00 at reduced coord. 0.9444 0.9722 0.9722
|
|
) 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 : 6.15465776307382E+00
|
|
hartree : 1.08325586408091E+01
|
|
xc : -7.89211625230477E+00
|
|
Ewald energy : -5.53458350375165E+01
|
|
psp_core : 4.12014356490741E+00
|
|
local_psp : -3.44680280115092E+01
|
|
spherical_terms : 4.44169216502367E+00
|
|
internal : -7.21569271675164E+01
|
|
'-kT*entropy' : -5.08563889601923E-03
|
|
total_energy : -7.21620128064124E+01
|
|
total_energy_eV : -1.96362823058552E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 1, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -8.25558963673405E+00
|
|
Ewald energy : -5.53458350375165E+01
|
|
psp_core : 4.12014356490741E+00
|
|
xc_dc : -8.37109067108117E+00
|
|
spherical_terms : -4.30455514965404E+00
|
|
internal : -7.21569269300783E+01
|
|
'-kT*entropy' : -5.08563889601923E-03
|
|
total_energy_dc : -7.21620125689743E+01
|
|
total_energy_dc_eV : -1.96362822412451E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.46069119E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.46069119E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.46069119E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 4.2975E+00 GPa]
|
|
- sigma(1 1)= -4.29750113E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -4.29750113E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -4.29750113E+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: 137, }
|
|
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: 1, }
|
|
...
|
|
|
|
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 t84_MPI10o_DS1_WFK
|
|
P newkpt: treating 22 bands with npw= 135 for ikpt= 1 by node 0
|
|
P newkpt: treating 22 bands with npw= 129 for ikpt= 2 by node 0
|
|
P newkpt: treating 22 bands with npw= 131 for ikpt= 3 by node 1
|
|
P newkpt: treating 22 bands with npw= 131 for ikpt= 4 by node 1
|
|
P newkpt: treating 22 bands with npw= 131 for ikpt= 5 by node 2
|
|
P newkpt: treating 22 bands with npw= 137 for ikpt= 6 by node 2
|
|
P newkpt: treating 22 bands with npw= 133 for ikpt= 7 by node 3
|
|
_setup2: Arith. and geom. avg. npw (full set) are 131.963 131.939
|
|
|
|
- ( 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: 114, }
|
|
tolerances: {tolvrs: 1.00E-12, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
(Edmft 1 0.05552404423)
|
|
|
|
== The DFT+DMFT occupation matrix for correlated electrons is ==
|
|
|
|
-------> For Correlated Atom 1
|
|
|
|
-- spin components 1 1
|
|
0.44162 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00578
|
|
0.00000 -0.00000 0.44162 0.00000 -0.00000 -0.00000 -0.00000 -0.00505 0.00000 -0.00000
|
|
-0.00000 0.00000 -0.00000 0.00000 0.30091 -0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00505 -0.00000 0.00000 0.44162 0.00000 -0.00000 -0.00000
|
|
-0.00000 0.00578 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.30091 -0.00000
|
|
|
|
-- spin components 1 2
|
|
-0.00000 0.00000 -0.00505 0.00000 -0.00000 -0.00000 0.00000 0.00505 -0.00000 0.00000
|
|
0.00505 -0.00000 0.00000 0.00000 0.00000 0.00501 -0.00000 0.00000 0.00000 0.00289
|
|
0.00000 0.00000 0.00000 -0.00501 0.00000 0.00000 0.00501 0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00505 0.00000 -0.00000 -0.00501 0.00000 -0.00000 -0.00000 0.00289 -0.00000
|
|
0.00000 -0.00000 0.00000 -0.00289 0.00000 0.00000 -0.00289 -0.00000 0.00000 -0.00000
|
|
|
|
-- spin components 2 1
|
|
-0.00000 -0.00000 0.00505 -0.00000 0.00000 -0.00000 0.00000 0.00505 0.00000 0.00000
|
|
-0.00505 0.00000 0.00000 -0.00000 0.00000 0.00501 0.00000 0.00000 0.00000 0.00289
|
|
-0.00000 0.00000 0.00000 -0.00501 0.00000 0.00000 -0.00501 -0.00000 0.00000 -0.00000
|
|
-0.00000 -0.00505 -0.00000 -0.00000 0.00501 -0.00000 -0.00000 -0.00000 -0.00289 0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00289 0.00000 0.00000 0.00289 0.00000 0.00000 0.00000
|
|
|
|
-- spin components 2 2
|
|
0.44162 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00578
|
|
0.00000 0.00000 0.44162 0.00000 -0.00000 0.00000 0.00000 0.00505 0.00000 0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 0.30091 -0.00000 -0.00000 0.00000 0.00000 -0.00000
|
|
-0.00000 -0.00000 -0.00000 -0.00505 -0.00000 -0.00000 0.44162 0.00000 -0.00000 0.00000
|
|
0.00000 -0.00578 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.30091 -0.00000
|
|
|
|
ETOT 1 -72.073577977222 -7.207E+01 8.792E-21 4.562E-02
|
|
(Edmft 2 0.05607601167)
|
|
|
|
== The DFT+DMFT occupation matrix for correlated electrons is ==
|
|
|
|
-------> For Correlated Atom 1
|
|
|
|
-- spin components 1 1
|
|
0.44082 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00009 -0.00564
|
|
0.00000 -0.00000 0.44082 0.00000 -0.00000 -0.00000 0.00000 -0.00548 0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.29821 -0.00000 0.00000 -0.00000 -0.00000 0.00000
|
|
0.00000 0.00000 -0.00000 0.00548 0.00000 0.00000 0.44082 0.00000 -0.00000 -0.00000
|
|
-0.00009 0.00564 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.29821 -0.00000
|
|
|
|
-- spin components 1 2
|
|
-0.00000 0.00000 -0.00548 -0.00000 -0.00000 -0.00000 -0.00000 0.00548 -0.00000 0.00000
|
|
0.00548 0.00000 0.00000 0.00000 0.00008 0.00489 -0.00000 0.00000 0.00004 0.00282
|
|
0.00000 0.00000 0.00008 -0.00489 0.00000 -0.00000 0.00489 0.00008 0.00000 0.00000
|
|
0.00000 -0.00548 0.00000 -0.00000 -0.00489 0.00008 -0.00000 -0.00000 0.00282 -0.00004
|
|
0.00000 -0.00000 0.00004 -0.00282 0.00000 0.00000 -0.00282 -0.00004 0.00000 -0.00000
|
|
|
|
-- spin components 2 1
|
|
-0.00000 -0.00000 0.00548 0.00000 0.00000 -0.00000 -0.00000 0.00548 0.00000 0.00000
|
|
-0.00548 -0.00000 0.00000 -0.00000 0.00008 0.00489 0.00000 0.00000 0.00004 0.00282
|
|
-0.00000 0.00000 0.00008 -0.00489 0.00000 0.00000 -0.00489 -0.00008 0.00000 0.00000
|
|
0.00000 -0.00548 -0.00000 -0.00000 0.00489 -0.00008 -0.00000 -0.00000 -0.00282 0.00004
|
|
-0.00000 -0.00000 0.00004 -0.00282 0.00000 0.00000 0.00282 0.00004 0.00000 -0.00000
|
|
|
|
-- spin components 2 2
|
|
0.44082 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00009 0.00564
|
|
0.00000 0.00000 0.44082 0.00000 -0.00000 0.00000 -0.00000 0.00548 0.00000 0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00000 0.29821 -0.00000 -0.00000 0.00000 0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00548 0.00000 -0.00000 0.44082 0.00000 -0.00000 0.00000
|
|
0.00009 -0.00564 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.29821 -0.00000
|
|
|
|
ETOT 2 -72.073228845500 3.491E-04 7.214E-21 1.221E-02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.33141292E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -8.33141292E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -8.33141292E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
density residual= 1.221E-02 exceeds tolvrs= 1.000E-12
|
|
|
|
|
|
--- !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: 3.491E-04, res2: 1.221E-02, residm: 7.214E-21, diffor: 0.000E+00, }
|
|
etotal : -7.20732288E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.87727886E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -8.33141292E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -8.33141292E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -8.33141292E-04, ]
|
|
pressure_GPa: 2.4512E+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 11.751049 -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 = 7.047026814509442
|
|
Compensation charge over fine fft grid = 7.016759793898959
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Component up-up
|
|
=== REAL PART:
|
|
-1.37115 0.27549 -1.43026 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.27549 0.16835 -1.51096 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-1.43026 -1.51096 15.83581 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.95135 0.00000 0.00000 0.05261 0.00000 0.00000 0.12165 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.95135 0.00000 0.00000 0.05261 0.00000 0.00000 0.12165 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.95135 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 2.34156 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.12165 0.00000 0.00000 -0.17152 0.00000 0.00000 2.34156 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.12165 0.00000 0.00000 -0.17152 0.00000 0.00000 2.34156 ...
|
|
... 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:
|
|
-1.37115 0.27549 -1.43026 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.27549 0.16835 -1.51096 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-1.43026 -1.51096 15.83581 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.95135 0.00000 0.00000 0.05261 0.00000 0.00000 0.12165 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.95135 0.00000 0.00000 0.05261 0.00000 0.00000 0.12165 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.95135 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 2.34156 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.12165 0.00000 0.00000 -0.17152 0.00000 0.00000 2.34156 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.12165 0.00000 0.00000 -0.17152 0.00000 0.00000 2.34156 ...
|
|
... 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 1.70325 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 0.04372 0.00000 0.00000 0.00107 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 2.00225 0.00000 0.00000 0.04372 0.00000 -0.00000 0.00107 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 2.00225 0.00000 0.00000 0.04372 0.00000 0.00000 0.00107 ...
|
|
0.00000 0.00000 0.00000 0.04372 0.00000 0.00000 1.50206 0.00000 0.00000 0.01618 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 0.04372 0.00000 0.00000 1.50206 -0.00000 0.00000 0.01618 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.04372 0.00000 -0.00000 1.50206 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 0.01575 0.00000 0.00000 -0.00080 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.01755 -0.00000 -0.00000 -0.01575 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 0.01575 0.00000 -0.00000 -0.00080 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.01755 0.00000 0.00000 -0.01575 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 -0.01575 -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 0.01575 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:
|
|
0.80005 0.00000 0.00000 0.00000 -0.00000 0.08474 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.80005 0.00000 0.00000 0.00000 0.00000 0.08474 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.56382 -0.00000 0.00000 0.00000 -0.00000 0.06592 0.00000 0.00000
|
|
0.00000 0.00000 -0.00000 0.80005 0.00000 0.00000 0.00000 0.00000 0.08474 0.00000
|
|
-0.00000 0.00000 0.00000 0.00000 0.56382 0.00000 0.00000 0.00000 0.00000 0.06592
|
|
0.08474 0.00000 0.00000 0.00000 0.00000 0.01115 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.08474 -0.00000 0.00000 0.00000 0.00000 0.01115 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.06592 0.00000 0.00000 0.00000 0.00000 0.00975 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.08474 0.00000 0.00000 0.00000 0.00000 0.01115 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.06592 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 0.00016 0.00000 0.00009 0.00000 0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 0.00016 -0.00000 -0.00000 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 0.00009 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
|
|
-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 0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 0.01109 0.00000 -0.00000 -0.00000 -0.00000 0.00006 -0.00000
|
|
0.00000 -0.00000 0.01012 0.00000 0.00584 0.00000 -0.00000 -0.00040 -0.00000 -0.00023
|
|
0.00000 -0.01012 0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00000 0.00000 -0.00000
|
|
-0.01109 -0.00000 -0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00000 0.00000
|
|
-0.00000 -0.00584 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00000
|
|
0.00000 -0.00000 0.00000 0.00006 -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
|
|
-0.00006 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 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000
|
|
-0.00000 0.00000 -0.00016 0.00000 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 0.00000 0.00000 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
-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 -0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.01109 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 -0.00000 -0.00000 0.00000
|
|
0.01109 -0.00000 0.00000 -0.00000 0.00000 0.00006 -0.00000 -0.00000 0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 0.01012 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 -0.00000
|
|
-0.00000 0.00000 -0.01012 -0.00000 0.00584 0.00000 -0.00000 0.00040 -0.00000 -0.00023
|
|
0.00000 -0.00000 0.00000 -0.00584 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00000
|
|
0.00000 -0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00010 -0.00000 -0.00000 0.00000
|
|
0.00006 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 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
|
|
-0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000
|
|
-0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
|
|
-0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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 -0.01168 0.00000 -0.00000 -0.00000 0.00000 0.00046
|
|
-0.00000 0.00000 -0.00000 -0.01109 -0.00000 0.00000 -0.00000 0.00000 -0.00006 0.00000
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.01109 0.00000 0.00000 -0.00000 -0.00000 0.00006 -0.00000 -0.00000 0.00000
|
|
0.01168 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 -0.00006 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 0.00006 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 -0.58859577E-21
|
|
local Mag. y is -0.23835365E-21
|
|
local Mag. z is -0.45553520E-21
|
|
norm of Mag. is 0.78151760E-21
|
|
(along mag axis) occ. for majority spin is = 1.28015
|
|
(along mag axis) occ. for minority spin is = 1.28015
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for component up-up
|
|
( 0.29068, 0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.00000, -0.00000) ( -0.00007, -0.00444) (
|
|
( 0.00000, -0.00000) ( 0.29068, 0.00000) ( 0.00000, -0.00000) ( 0.00000, -0.00417) ( -0.00000, -0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.20405, 0.00000) ( -0.00000, -0.00000) ( 0.00000, -0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, 0.00417) ( -0.00000, 0.00000) ( 0.29068, 0.00000) ( -0.00000, -0.00000) (
|
|
( -0.00007, 0.00444) ( -0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00000, 0.00000) ( 0.20405, 0.00000) (
|
|
|
|
|
|
Occupation matrix for component dwn-dwn
|
|
( 0.29068, 0.00000) ( -0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00007, 0.00444) (
|
|
( -0.00000, 0.00000) ( 0.29068, 0.00000) ( 0.00000, 0.00000) ( -0.00000, 0.00417) ( 0.00000, 0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.20405, 0.00000) ( -0.00000, 0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, -0.00000) ( -0.00000, -0.00417) ( -0.00000, -0.00000) ( 0.29068, 0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00007, -0.00444) ( 0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.20405, 0.00000) (
|
|
|
|
|
|
Occupation matrix for component up-dwn
|
|
( -0.00000, 0.00000) ( -0.00417, -0.00000) ( 0.00000, -0.00000) ( 0.00000, 0.00417) ( -0.00000, 0.00000) (
|
|
( 0.00417, 0.00000) ( 0.00000, 0.00000) ( 0.00006, 0.00384) ( -0.00000, 0.00000) ( 0.00003, 0.00222) (
|
|
( 0.00000, 0.00000) ( 0.00006, -0.00384) ( -0.00000, 0.00000) ( 0.00384, 0.00006) ( 0.00000, -0.00000) (
|
|
( -0.00000, -0.00417) ( 0.00000, -0.00000) ( -0.00384, 0.00006) ( -0.00000, 0.00000) ( 0.00222, -0.00003) (
|
|
( 0.00000, -0.00000) ( 0.00003, -0.00222) ( 0.00000, 0.00000) ( -0.00222, -0.00003) ( -0.00000, -0.00000) (
|
|
|
|
|
|
Occupation matrix for component dwn-up
|
|
( -0.00000, -0.00000) ( 0.00417, -0.00000) ( 0.00000, 0.00000) ( -0.00000, 0.00417) ( 0.00000, 0.00000) (
|
|
( -0.00417, 0.00000) ( 0.00000, -0.00000) ( 0.00006, 0.00384) ( 0.00000, 0.00000) ( 0.00003, 0.00222) (
|
|
( 0.00000, 0.00000) ( 0.00006, -0.00384) ( -0.00000, -0.00000) ( -0.00384, -0.00006) ( 0.00000, 0.00000) (
|
|
( 0.00000, -0.00417) ( -0.00000, -0.00000) ( 0.00384, -0.00006) ( -0.00000, -0.00000) ( -0.00222, 0.00003) (
|
|
( -0.00000, -0.00000) ( 0.00003, -0.00222) ( 0.00000, 0.00000) ( 0.00222, 0.00003) ( -0.00000, 0.00000) (
|
|
|
|
|
|
|
|
== Occupation matrix in the complex harmonics basis for component up-up
|
|
( 0.25181, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00000, -0.00000) ( -0.04331, -0.00007) (
|
|
( 0.00000, -0.00000) ( 0.29485, 0.00000) ( -0.00000, 0.00000) ( 0.00000, -0.00000) ( -0.00000, 0.00000) (
|
|
( 0.00000, 0.00000) ( -0.00000, -0.00000) ( 0.20405, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) (
|
|
( -0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.28651, 0.00000) ( 0.00000, 0.00000) (
|
|
( -0.04331, 0.00007) ( -0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.24293, 0.00000) (
|
|
|
|
== Occupation matrix in the complex harmonics basis for component dwn-dwn
|
|
( 0.24293, 0.00000) ( -0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( -0.04331, 0.00007) (
|
|
( -0.00000, 0.00000) ( 0.28651, 0.00000) ( -0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, 0.00000) ( -0.00000, -0.00000) ( 0.20405, 0.00000) ( 0.00000, -0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.29485, 0.00000) ( -0.00000, -0.00000) (
|
|
( -0.04331, -0.00007) ( 0.00000, -0.00000) ( 0.00000, 0.00000) ( -0.00000, 0.00000) ( 0.25181, 0.00000) (
|
|
|
|
== Occupation matrix in the complex harmonics basis for component up-dwn
|
|
( -0.00000, -0.00000) ( -0.00639, -0.00003) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( -0.00000, 0.00000) (
|
|
( 0.00000, 0.00000) ( -0.00000, -0.00000) ( -0.00543, 0.00008) ( 0.00000, -0.00000) ( 0.00000, -0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00000, 0.00000) ( -0.00543, -0.00008) ( 0.00000, 0.00000) (
|
|
( 0.00195, 0.00003) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00639, 0.00003) (
|
|
( 0.00000, -0.00000) ( 0.00195, -0.00003) ( 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) ( 0.00195, -0.00003) ( 0.00000, 0.00000) (
|
|
( -0.00639, 0.00003) ( -0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.00195, 0.00003) (
|
|
( 0.00000, 0.00000) ( -0.00543, -0.00008) ( -0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00543, 0.00008) ( 0.00000, -0.00000) ( 0.00000, -0.00000) (
|
|
( -0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00639, -0.00003) ( 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) ( 0.040, 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) ( -0.040, -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) ( -0.040, 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) ( 0.274, 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) ( 0.274, 0.000) ( 0.000, -0.000) (
|
|
( 0.040, -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= 61.242E-23; max= 72.139E-22
|
|
-0.1667 -0.3333 0.0000 1 1.81126E-18 kpt; spin; max resid(k); each band:
|
|
3.47E-21 3.45E-21 2.51E-22 2.56E-22 4.57E-22 4.67E-22 7.18E-22 7.33E-22
|
|
1.47E-25 1.46E-25 3.79E-26 3.85E-26 3.36E-25 3.40E-25 1.08E-25 1.10E-25
|
|
2.68E-26 2.65E-26 8.16E-26 8.01E-26 1.81E-18 1.81E-18
|
|
-0.1667 0.3333 0.0000 1 2.76219E-21 kpt; spin; max resid(k); each band:
|
|
8.44E-22 8.44E-22 9.97E-23 1.00E-22 6.33E-23 6.34E-23 7.16E-23 7.11E-23
|
|
1.01E-25 1.01E-25 4.55E-25 4.58E-25 5.65E-25 5.62E-25 9.64E-26 9.61E-26
|
|
1.64E-26 1.64E-26 1.76E-26 1.75E-26 2.76E-21 2.76E-21
|
|
-0.3333 0.5000 0.0000 1 3.21494E-20 kpt; spin; max resid(k); each band:
|
|
2.50E-21 2.49E-21 7.58E-23 7.75E-23 8.54E-23 8.53E-23 9.04E-23 9.11E-23
|
|
7.78E-25 7.86E-25 1.91E-25 1.92E-25 1.44E-25 1.42E-25 2.81E-25 2.87E-25
|
|
9.84E-27 1.00E-26 6.72E-25 6.81E-25 3.21E-20 3.16E-20
|
|
-0.1667 0.5000 0.1667 1 7.21388E-21 kpt; spin; max resid(k); each band:
|
|
7.21E-21 7.16E-21 7.50E-23 7.46E-23 2.02E-23 2.04E-23 3.50E-23 3.54E-23
|
|
1.09E-25 1.11E-25 4.22E-25 4.21E-25 4.67E-26 4.74E-26 2.02E-25 2.02E-25
|
|
3.22E-26 3.24E-26 1.30E-23 1.32E-23 1.50E-23 1.52E-23
|
|
-0.1667 -0.3333 0.3333 1 7.20502E-21 kpt; spin; max resid(k); each band:
|
|
7.21E-21 7.17E-21 7.51E-23 7.42E-23 2.04E-23 2.04E-23 3.52E-23 3.54E-23
|
|
1.10E-25 1.12E-25 4.25E-25 4.23E-25 4.72E-26 4.78E-26 2.03E-25 2.04E-25
|
|
3.25E-26 3.25E-26 1.28E-23 1.30E-23 1.50E-23 1.52E-23
|
|
-0.1667 0.0000 0.0000 1 1.51733E-16 kpt; spin; max resid(k); each band:
|
|
1.93E-22 1.92E-22 3.26E-21 3.25E-21 1.66E-21 1.67E-21 5.12E-21 5.13E-21
|
|
9.95E-27 1.00E-26 2.31E-25 2.31E-25 2.48E-25 2.49E-25 8.47E-25 8.47E-25
|
|
4.75E-25 4.75E-25 9.01E-25 9.04E-25 1.52E-16 1.52E-16
|
|
0.5000 0.0000 0.0000 1 3.11008E-21 kpt; spin; max resid(k); each band:
|
|
4.63E-22 1.15E-21 3.11E-21 3.11E-21 1.03E-21 1.03E-21 2.12E-23 2.44E-23
|
|
2.47E-25 2.49E-25 4.91E-27 4.94E-27 8.30E-27 8.20E-27 3.48E-24 3.48E-24
|
|
1.37E-25 1.42E-25 5.85E-27 5.86E-27 1.40E-26 1.41E-26
|
|
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 t84_MPI10o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.38773 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)
|
|
-1.92917 -1.92917 -0.99908 -0.99908 -0.96931 -0.96931 -0.95943 -0.95943
|
|
0.24251 0.24251 0.33713 0.33713 0.39140 0.39140 0.42908 0.42908
|
|
0.48103 0.48103 0.50104 0.50104 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
|
|
0.99290 0.99291 0.95251 0.95253 0.36740 0.36635 0.04088 0.04085
|
|
0.02871 0.02872 0.02641 0.02641 0.00000 0.00000
|
|
kpt# 2, nband= 22, wtk= 0.22222, kpt= -0.1667 0.3333 0.0000 (reduced coord)
|
|
-1.92688 -1.92688 -1.00555 -1.00555 -0.97439 -0.97439 -0.96073 -0.96073
|
|
0.27914 0.27914 0.35773 0.35773 0.37362 0.37362 0.41359 0.41359
|
|
0.48404 0.48404 0.56781 0.56781 0.82582 0.82582
|
|
occupation numbers for kpt# 2
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.97626 0.97627 0.93993 0.94006 0.84659 0.84655 0.05947 0.05935
|
|
0.03142 0.03142 0.01985 0.01985 0.00000 0.00000
|
|
kpt# 3, nband= 22, wtk= 0.22222, kpt= -0.3333 0.5000 0.0000 (reduced coord)
|
|
-1.92465 -1.92465 -1.00747 -1.00747 -0.97805 -0.97805 -0.96693 -0.96693
|
|
0.26598 0.26598 0.29830 0.29830 0.42162 0.42162 0.47883 0.47883
|
|
0.52439 0.52439 0.60135 0.60135 0.84136 0.84136
|
|
occupation numbers for kpt# 3
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.95747 0.95748 0.95716 0.95717 0.03617 0.03612 0.02720 0.02720
|
|
0.02867 0.02868 0.01441 0.01441 0.00000 0.00000
|
|
kpt# 4, nband= 22, wtk= 0.11111, kpt= -0.1667 0.5000 0.1667 (reduced coord)
|
|
-1.92462 -1.92462 -1.00668 -1.00668 -0.97920 -0.97920 -0.96721 -0.96721
|
|
0.30897 0.30897 0.32142 0.32142 0.36228 0.36228 0.44593 0.44593
|
|
0.51380 0.51380 0.68082 0.68082 0.75208 0.75208
|
|
occupation numbers for kpt# 4
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.95358 0.95359 0.95423 0.95426 0.93754 0.93756 0.02888 0.02888
|
|
0.03096 0.03097 0.00898 0.00898 0.00000 0.00000
|
|
kpt# 5, nband= 22, wtk= 0.11111, kpt= -0.1667 -0.3333 0.3333 (reduced coord)
|
|
-1.92462 -1.92462 -1.00668 -1.00668 -0.97920 -0.97920 -0.96721 -0.96721
|
|
0.30897 0.30897 0.32142 0.32142 0.36228 0.36228 0.44593 0.44593
|
|
0.51380 0.51380 0.68082 0.68082 0.75208 0.75208
|
|
occupation numbers for kpt# 5
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.95358 0.95359 0.95423 0.95426 0.93754 0.93756 0.02888 0.02888
|
|
0.03096 0.03097 0.00898 0.00898 0.00000 0.00000
|
|
kpt# 6, nband= 22, wtk= 0.07407, kpt= -0.1667 0.0000 0.0000 (reduced coord)
|
|
-1.93367 -1.93367 -0.98867 -0.98867 -0.95954 -0.95954 -0.95380 -0.95380
|
|
0.16573 0.16573 0.37540 0.37540 0.40463 0.40463 0.40621 0.40621
|
|
0.46217 0.46217 0.46293 0.46293 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 0.82109 0.82109 0.13845 0.13805 0.11336 0.11336
|
|
0.02691 0.02691 0.02598 0.02598 0.00000 0.00000
|
|
kpt# 7, nband= 22, wtk= 0.03704, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-1.92684 -1.92684 -1.01053 -1.01053 -0.97221 -0.97221 -0.95774 -0.95774
|
|
0.25336 0.25336 0.38734 0.38734 0.38892 0.38892 0.42598 0.42598
|
|
0.51748 0.51748 0.51848 0.51848 0.75828 0.75828
|
|
occupation numbers for kpt# 7
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.96175 0.96175 0.49249 0.49122 0.43337 0.43337 0.00410 0.00410
|
|
0.02846 0.02846 0.02760 0.02762 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= 3.3025E-02 at reduced coord. 0.5000 0.5000 0.5000
|
|
)Next minimum= 3.3061E-02 at reduced coord. 0.5000 0.5000 0.4722
|
|
Integrated= 1.3000E+01
|
|
x component of magnetization [el/Bohr^3]
|
|
) Maximum= 1.3080E-05 at reduced coord. 0.1111 0.7500 0.8889
|
|
)Next maximum= 1.3080E-05 at reduced coord. 0.2500 0.1111 0.7500
|
|
) Minimum= -1.3080E-05 at reduced coord. 0.8889 0.7500 0.1111
|
|
)Next minimum= -1.3080E-05 at reduced coord. 0.7500 0.1111 0.2500
|
|
Integrated= 0.0000E+00
|
|
y component of magnetization [el/Bohr^3]
|
|
) Maximum= 1.3080E-05 at reduced coord. 0.2500 0.7500 0.8889
|
|
)Next maximum= 1.3080E-05 at reduced coord. 0.8889 0.1111 0.7500
|
|
) Minimum= -1.3080E-05 at reduced coord. 0.2500 0.7500 0.1111
|
|
)Next minimum= -1.3080E-05 at reduced coord. 0.8889 0.1111 0.2500
|
|
Integrated= 0.0000E+00
|
|
z component of magnetization [el/Bohr^3]
|
|
) Maximum= 1.3080E-05 at reduced coord. 0.2500 0.1111 0.8889
|
|
)Next maximum= 1.3080E-05 at reduced coord. 0.8889 0.2500 0.7500
|
|
) Minimum= -1.3080E-05 at reduced coord. 0.2500 0.8889 0.1111
|
|
)Next minimum= -1.3080E-05 at reduced coord. 0.8889 0.7500 0.2500
|
|
Integrated= 0.0000E+00
|
|
Magnetization (absolute value) [el/Bohr^3]
|
|
) Maximum= 1.4847E-05 at reduced coord. 0.1667 0.7222 0.9444
|
|
)Next maximum= 1.4847E-05 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= 2.5704E-04
|
|
Relative magnetization (=zeta, between -1 and 1)
|
|
) Maximum= 8.3276E-05 at reduced coord. 0.2500 0.6111 0.9167
|
|
)Next maximum= 8.3276E-05 at reduced coord. 0.2222 0.6111 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 : 6.17961622725756E+00
|
|
hartree : 1.08999133852073E+01
|
|
xc : -7.90387315526480E+00
|
|
Ewald energy : -5.53458350375165E+01
|
|
psp_core : 4.12014356490741E+00
|
|
local_psp : -3.45749799534520E+01
|
|
spherical_terms : 4.57659160644720E+00
|
|
internal : -7.20484233624138E+01
|
|
total_energy : -7.20484233624138E+01
|
|
total_energy_eV : -1.96053730462243E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 2, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -8.13445157401840E+00
|
|
Ewald energy : -5.53458350375165E+01
|
|
psp_core : 4.12014356490741E+00
|
|
xc_dc : -8.43465739544003E+00
|
|
spherical_terms : -4.27842840343266E+00
|
|
internal : -7.20732288455001E+01
|
|
total_energy_dc : -7.20732288455001E+01
|
|
total_energy_dc_eV : -1.96121229614453E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.33141292E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -8.33141292E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -8.33141292E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 2.4512E+01 GPa]
|
|
- sigma(1 1)= -2.45118590E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -2.45118590E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -2.45118590E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
- iomode 1
|
|
acell 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
|
|
amu 5.09415000E+01
|
|
bandpp 11
|
|
densfor_pred 6
|
|
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
|
|
dmft_charge_prec1 1.0000000000E-06
|
|
dmft_charge_prec2 1.0000000000E-10
|
|
ecut 1.60000000E+01 Hartree
|
|
etotal1 -7.2162012569E+01
|
|
etotal2 -7.2073228846E+01
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart2 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
|
|
- fftalg 512
|
|
getwfk1 0
|
|
getwfk2 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 2
|
|
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
|
|
- npband 2
|
|
- np_spkpt 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
|
|
0.361549 0.361549 0.001703 0.001703 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 0.988686 0.988686
|
|
0.894218 0.894218 0.018526 0.018526 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
|
|
0.979613 0.979613 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
|
|
0.979613 0.979613 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 0.875443 0.875443
|
|
0.072714 0.072714 0.057393 0.057393 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 0.531675 0.531675
|
|
0.468253 0.468253 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 0.992903 0.992909 0.952512 0.952529
|
|
0.367402 0.366351 0.040883 0.040848 0.028709 0.028716
|
|
0.026410 0.026415 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.976261 0.976266 0.939925 0.940060
|
|
0.846592 0.846549 0.059475 0.059347 0.031419 0.031423
|
|
0.019847 0.019848 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.957471 0.957477 0.957162 0.957166
|
|
0.036173 0.036119 0.027201 0.027204 0.028675 0.028679
|
|
0.014406 0.014410 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.953579 0.953592 0.954231 0.954259
|
|
0.937536 0.937565 0.028878 0.028877 0.030965 0.030967
|
|
0.008976 0.008978 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.953579 0.953592 0.954231 0.954259
|
|
0.937536 0.937565 0.028878 0.028877 0.030965 0.030967
|
|
0.008976 0.008978 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.999627 0.999627 0.821088 0.821088
|
|
0.138446 0.138047 0.113358 0.113358 0.026906 0.026906
|
|
0.025982 0.025981 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.961747 0.961747 0.492493 0.491217
|
|
0.433372 0.433372 0.004104 0.004104 0.028459 0.028459
|
|
0.027605 0.027616 0.000000 0.000000
|
|
occopt 3
|
|
optforces1 2
|
|
optforces2 0
|
|
- paral_atom 0
|
|
paral_kgb 1
|
|
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 -1.4606911907E-04 -1.4606911907E-04 -1.4606911907E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 -8.3314129197E-04 -8.3314129197E-04 -8.3314129197E-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-12
|
|
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
|
|
wfoptalg 114
|
|
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] Large scale ab initio calculations based on three levels of parallelization
|
|
- F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008).
|
|
- Comment: in case LOBPCG algorithm is used (wfoptalg=4/14/114).
|
|
- Strong suggestion to cite this paper in your publications.
|
|
- This paper is also available at http://www.arxiv.org/abs/0707.3405
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bottin2008
|
|
-
|
|
- [6] 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,
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- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
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- Comment: the fifth 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/ABINIT20.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/#gonze2020
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-
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- [7] ABINIT: Overview, and focus on selected capabilities
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- J. Chem. Phys. 152, 124102 (2020).
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- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
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- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
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- G.Brunin, D.Caliste, M.Cote,
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- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
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- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
|
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- A.Martin,
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- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
|
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- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
|
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- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
|
|
- Comment: a global overview of ABINIT, with focus on selected capabilities .
|
|
- Note that a version of this paper, that is not formatted for J. Chem. Phys
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
|
|
-
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- [8] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
|
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
|
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
|
- B.Xu, A.Zhou, J.W.Zwanziger.
|
|
- Comment: the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
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- Proc. 0 individual time (sec): cpu= 97.8 wall= 99.5
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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= 992.7 wall= 994.7
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