mirror of https://github.com/abinit/abinit.git
1914 lines
160 KiB
Plaintext
1914 lines
160 KiB
Plaintext
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.Version 8.9.4 of ABINIT
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.(MPI version, prepared for a x86_64_linux_gnu6.3 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 : Tue 11 Sep 2018.
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- ( at 13h43 )
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- input file -> t85.in
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- output file -> t85_MPI4.out
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- root for input files -> t85_MPI4i
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- root for output files -> t85_MPI4o
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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 = 32
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lnmax = 8 mgfft = 18 mpssoang = 4 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 = 44 mffmem = 1 mkmem = 1
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mpw = 204 nfft = 5832 nkpt = 2
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 30 nfftf = 27000
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================================================================================
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P This job should need less than 25.260 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.276 Mbytes ; DEN or POT disk file : 0.208 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 = 32
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lnmax = 8 mgfft = 18 mpssoang = 4 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 = 44 mffmem = 1 mkmem = 2
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mpw = 51 nfft = 5832 nkpt = 2
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 30 nfftf = 27000
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================================================================================
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P This job should need less than 27.949 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.070 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
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================================================================================
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--------------------------------------------------------------------------------
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------------- Echo of variables that govern the present computation ------------
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--------------------------------------------------------------------------------
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-
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- outvars: echo of selected default values
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- iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 10
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-
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- outvars: echo of global parameters not present in the input file
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- max_nthreads = 1
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-
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-outvars: echo values of preprocessed input variables --------
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- iomode1 0
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- iomode2 1
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acell 7.4000000000E+00 7.4000000000E+00 7.4000000000E+00 Bohr
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amu 1.57250000E+02
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bandpp1 1
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bandpp2 11
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densfor_pred1 2
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densfor_pred2 6
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dmatpuopt 1
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dmftbandf1 0
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dmftbandf2 40
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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 2
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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 200000
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dmft_nwlo1 0
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dmft_nwlo2 100
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dmft_rslf1 0
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dmft_rslf2 1
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dmft_solv1 5
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dmft_solv2 2
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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 1.20000000E+01 Hartree
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- fftalg 112
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f4of2_sla 0.00000000E+00
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f6of2_sla 0.00000000E+00
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getwfk -1
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ixc 7
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jdtset 1 2
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kpt -2.50000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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kptopt 4
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kptrlatt 2 -2 2 -2 2 2 -2 -2 2
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kptrlen 1.48000000E+01
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lpawu 3
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P mkmem1 1
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P mkmem2 2
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natom 1
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nband 44
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nbdbuf 2
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ndtset 2
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ngfft 18 18 18
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ngfftdg 30 30 30
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nkpt 2
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- npband1 1
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- npband2 4
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nspden 4
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nspinor 2
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nstep1 30
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nstep2 1
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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 1.000000 1.000000 1.000000 1.000000 1.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000
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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_kgb1 0
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paral_kgb2 1
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pawcpxocc 2
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pawecutdg 4.00000000E+01 Hartree
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pawprtvol 3
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pawspnorb 1
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prtvol 4
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rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
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5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
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5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
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shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
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spgroup 209
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symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
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-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
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1 0 0 1 -1 0 1 0 -1 0 1 -1 -1 1 0 0 1 0
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-1 0 0 0 0 -1 0 -1 0 0 -1 1 0 0 1 -1 0 1
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-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
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1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
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-1 0 1 0 -1 1 0 0 1 0 1 0 0 1 -1 -1 1 0
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1 0 -1 1 0 0 1 -1 0 0 -1 0 -1 0 0 0 0 -1
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0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
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0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
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0 0 -1 0 -1 0 -1 0 0 -1 1 0 0 1 0 0 1 -1
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0 0 1 -1 0 1 0 -1 1 1 -1 0 1 0 -1 1 0 0
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tolvrs 1.00000000E-07
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tsmear 7.00000000E-03 Hartree
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typat 1
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upawu1 0.00000000E+00 Hartree
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upawu2 2.20000000E-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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wfoptalg1 10
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wfoptalg2 114
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wtk 0.75000 0.25000
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znucl 64.00000
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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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- nproc = 4 -> not optimal: autoparal keyword recommended in input file
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Exchange-correlation functional for the present dataset will be:
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LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
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Citation for XC functional:
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J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 0.0000000 3.7000000 3.7000000 G(1)= -0.1351351 0.1351351 0.1351351
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R(2)= 3.7000000 0.0000000 3.7000000 G(2)= 0.1351351 -0.1351351 0.1351351
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R(3)= 3.7000000 3.7000000 0.0000000 G(3)= 0.1351351 0.1351351 -0.1351351
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Unit cell volume ucvol= 1.0130600E+02 bohr^3
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Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
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Coarse grid specifications (used for wave-functions):
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
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ecut(hartree)= 12.000 => boxcut(ratio)= 2.21277
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getcut : COMMENT -
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Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
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is sufficient for exact treatment of convolution.
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Such a large boxcut is a waste : you could raise ecut
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e.g. ecut= 14.689057 Hartrees makes boxcut=2
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Fine grid specifications (used for densities):
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
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ecut(hartree)= 40.000 => boxcut(ratio)= 2.01600
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--- Pseudopotential description ------------------------------------------------
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- pspini: atom type 1 psp file is /cea/dsku/u-basque/hal1/home/abinit/abinit/REPOSITORY/CAVIGNAC/gitlab/tests/Pspdir/64gd.paw
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- pspatm: opening atomic psp file /cea/dsku/u-basque/hal1/home/abinit/abinit/REPOSITORY/CAVIGNAC/gitlab/tests/Pspdir/64gd.paw
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- Paw atomic data for element Gd - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.0.5
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- 64.00000 18.00000 20061212 znucl, zion, pspdat
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7 7 3 0 508 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= 32), orbitals= 0 0 1 1 2 2 3 3
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Spheres core radius: rc_sph= 2.53945782
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3 radial meshes are used:
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- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 508 , AA= 0.28076E-03 BB= 0.17969E-01
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- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 526 , AA= 0.28076E-03 BB= 0.17969E-01
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- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 584 , AA= 0.28076E-03 BB= 0.17969E-01
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Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
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Radius for shape functions = sphere core radius
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Radial grid used for partial waves is grid 1
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Radial grid used for projectors is grid 1
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Radial grid used for (t)core density is grid 2
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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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1.01347208E+03 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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P newkpt: treating 44 bands with npw= 204 for ikpt= 1 by node 0
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P newkpt: treating 44 bands with npw= 199 for ikpt= 2 by node 1
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_setup2: Arith. and geom. avg. npw (full set) are 202.750 202.738
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******************************************
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DFT+U Method used: FLL
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******************************************
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================================================================================
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iter Etot(hartree) deltaE(h) residm nres2
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ETOT 1 -115.28372138483 -1.153E+02 5.981E+00 3.169E+02
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ETOT 2 -119.38586543889 -4.102E+00 2.670E+00 2.333E+02
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ETOT 3 -114.50314770371 4.883E+00 7.670E+01 1.481E+02
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ETOT 4 -113.52061025399 9.825E-01 5.949E-01 8.922E+01
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ETOT 5 -113.99428377055 -4.737E-01 1.315E-01 1.090E+02
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ETOT 6 -112.66344046281 1.331E+00 2.340E+00 3.561E+00
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ETOT 7 -112.83319890142 -1.698E-01 3.830E-01 3.136E+01
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ETOT 8 -112.82813976001 5.059E-03 9.295E-03 3.269E+01
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ETOT 9 -112.76804156842 6.010E-02 2.885E-02 2.241E+01
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ETOT 10 -112.68591990955 8.212E-02 7.521E-02 6.666E+00
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ETOT 11 -112.98081752957 -2.949E-01 1.646E+00 5.595E+01
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ETOT 12 -112.67875263859 3.021E-01 3.532E-01 6.501E+00
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ETOT 13 -112.72369053673 -4.494E-02 3.395E-02 1.614E+01
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ETOT 14 -112.67265770838 5.103E-02 6.906E-02 4.298E+00
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ETOT 15 -112.66240836600 1.025E-02 8.640E-02 4.464E-01
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ETOT 16 -112.65885420979 3.554E-03 1.817E-03 5.937E-01
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ETOT 17 -112.65841186766 4.423E-04 1.574E-04 4.869E-01
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ETOT 18 -112.66123363620 -2.822E-03 1.601E-03 1.023E+00
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ETOT 19 -112.66259405069 -1.360E-03 1.689E-04 1.161E+00
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ETOT 20 -112.65629868317 6.295E-03 9.035E-03 1.743E-01
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ETOT 21 -112.65582089425 4.778E-04 9.934E-03 9.767E-02
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ETOT 22 -112.65649980974 -6.789E-04 3.281E-04 2.224E-01
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ETOT 23 -112.65525496785 1.245E-03 3.000E-03 4.531E-03
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ETOT 24 -112.65535923749 -1.043E-04 7.170E-04 1.879E-02
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ETOT 25 -112.65525460149 1.046E-04 1.301E-04 3.115E-03
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ETOT 26 -112.65524024795 1.435E-05 1.092E-04 6.748E-04
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ETOT 27 -112.65524090225 -6.543E-07 1.283E-06 2.289E-04
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ETOT 28 -112.65524117966 -2.774E-07 3.021E-08 1.901E-04
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ETOT 29 -112.65524033758 8.421E-07 1.255E-06 3.153E-05
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ETOT 30 -112.65524026078 7.679E-08 5.881E-08 1.390E-05
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= -1.45173777E-03 sigma(3 2)= 0.00000000E+00
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sigma(2 2)= -1.45173777E-03 sigma(3 1)= 0.00000000E+00
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sigma(3 3)= -1.45173777E-03 sigma(2 1)= 0.00000000E+00
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scprqt: WARNING -
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nstep= 30 was not enough SCF cycles to converge;
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density residual= 1.390E-05 exceeds tolvrs= 1.000E-07
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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 2.53946 16.644827 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 = 7.046489854827791
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Compensation charge over fine fft grid = 7.047099925618033
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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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1.04952 -0.30111 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
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-0.30111 0.10631 0.00000 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 0.19827 0.00000 0.00000 -0.21439 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ...
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-0.00000 0.00000 0.00000 0.19827 0.00000 0.00000 -0.21439 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
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0.00000 0.00000 0.00000 0.00000 0.19827 0.00000 0.00000 -0.21439 0.00000 0.00000 0.00000 -0.00000 ...
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0.00000 0.00000 -0.21439 0.00000 0.00000 0.55271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
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0.00000 -0.00000 0.00000 -0.21439 0.00000 0.00000 0.55271 0.00000 0.00000 0.00000 0.00000 0.00000 ...
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0.00000 0.00000 0.00000 0.00000 -0.21439 0.00000 0.00000 0.55271 0.00000 0.00000 0.00000 0.00000 ...
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.08872 0.00000 0.00000 0.00000 ...
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0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.08872 0.00000 0.00000 ...
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0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.08881 0.00000 ...
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0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.08872 ...
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... only 12 components have been written...
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=== IMAGINARY PART:
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-0.00000 -0.00000 -0.00000 -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 -0.00000 -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 -0.00000 -0.04979 -0.00000 -0.00000 0.04925 -0.00000 -0.00000 -0.00000 -0.00000 ...
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0.00000 0.00000 0.00000 -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 0.04979 0.00000 -0.00000 -0.04925 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
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0.00000 0.00000 0.00000 0.00000 0.04925 -0.00000 -0.00000 -0.04873 -0.00000 -0.00000 -0.00000 -0.00000 ...
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0.00000 0.00000 0.00000 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 -0.04925 0.00000 0.00000 0.04873 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
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0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00198 ...
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0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00198 0.00000 -0.00000 ...
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... only 12 components have been written...
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Atom # 1 - Component dwn-dwn
|
|
=== REAL PART:
|
|
1.04952 -0.30111 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.30111 0.10631 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.19827 0.00000 0.00000 -0.21439 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.19827 0.00000 0.00000 -0.21439 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.19827 0.00000 0.00000 -0.21439 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.21439 0.00000 0.00000 0.55271 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.00000 -0.21439 0.00000 0.00000 0.55271 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.21439 0.00000 0.00000 0.55271 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.08872 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.08872 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.08881 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.08872 ...
|
|
... 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 0.04979 -0.00000 -0.00000 -0.04925 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.04979 0.00000 -0.00000 0.04925 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.04925 -0.00000 -0.00000 0.04873 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.04925 0.00000 0.00000 -0.04873 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00198 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00198 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 0.04979 0.00000 0.00000 -0.04925 0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 -0.04979 0.00000 0.00000 0.04925 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.04925 0.00000 0.00000 0.04873 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.04925 0.00000 0.00000 -0.04873 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00198 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00198 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00342 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00342 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 0.04979 -0.00000 -0.00000 -0.04925 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.04979 -0.00000 -0.00000 0.04925 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 -0.04925 0.00000 -0.00000 0.04873 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.04925 0.00000 0.00000 -0.04873 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00198 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00342 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00342 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00198 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 -0.04979 0.00000 0.00000 0.04925 0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.04979 0.00000 0.00000 -0.04925 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.04925 0.00000 0.00000 -0.04873 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 -0.04925 0.00000 0.00000 0.04873 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00198 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00198 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00342 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00342 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 0.04979 -0.00000 -0.00000 -0.04925 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.04979 -0.00000 -0.00000 0.04925 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 0.00000 -0.04925 0.00000 -0.00000 0.04873 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.04925 0.00000 0.00000 -0.04873 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00198 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00342 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00342 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00198 0.00000 -0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Component dens (n)
|
|
=== REAL PART:
|
|
2.02085 0.08735 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.08735 1.28650 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.96493 0.00000 0.00000 0.05062 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.96493 0.00000 0.00000 0.05062 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.96493 0.00000 0.00000 0.05062 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.05062 0.00000 0.00000 0.02093 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.05062 0.00000 0.00000 0.02093 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.05062 0.00000 0.00000 0.02093 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.65683 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.65683 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.59809 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.65683 ...
|
|
... 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 -0.01458 -0.00000 -0.00000 -0.07767 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.01458 -0.00000 -0.00000 0.07767 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.07767 0.00000 -0.00000 0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.07767 0.00000 0.00000 -0.00156 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00715 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.01328 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.01328 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00715 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 -0.01458 -0.00000 -0.00000 -0.07767 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.01458 -0.00000 -0.00000 0.07767 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.07767 0.00000 -0.00000 0.00156 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.07767 0.00000 0.00000 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00715 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00715 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.01328 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01328 -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 0.01458 -0.00000 -0.00000 0.07767 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.01458 0.00000 -0.00000 -0.07767 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07767 -0.00000 -0.00000 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.07767 0.00000 0.00000 0.00156 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00715 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00715 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
|
|
"PAW+U" part of augmentation waves occupancies Rhoij:
|
|
Atom # 1 - L=3 ONLY - Component dens (n)
|
|
=== REAL PART:
|
|
1.06843 0.00000 -0.08991 0.00000 0.00000 0.00000 0.00000 0.05965 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.93428 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.06208 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.08991 0.00000 1.11486 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.05966 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.99879 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05963 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.11486 0.00000 0.08991 0.00000 0.00000 0.00000 0.00000 0.05966 0.00000 0.00003
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 1.18451 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05968 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.08991 0.00000 1.06843 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.05965
|
|
0.05965 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00816 0.00000 0.00140 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.06208 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01204 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00003 0.00000 0.05966 0.00000 0.00000 0.00000 0.00000 0.00140 0.00000 0.00744 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.05963 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00924 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.05966 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00744 0.00000 -0.00140
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.05968 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00636 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.05965 0.00000 0.00000 0.00000 0.00000 -0.00140 0.00000 0.00816
|
|
=== 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 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=3 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
|
|
-0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 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 -0.02124 -0.00000 0.17828 -0.00000 -0.00000 -0.00000 -0.00000 0.00118 -0.00000 0.00337 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 0.22463 -0.00000 0.17400 -0.00000 -0.00000 -0.00000 -0.00000 0.00426 -0.00000 0.00330
|
|
0.00000 0.00000 -0.00000 0.34308 -0.00000 0.23401 -0.00000 -0.00000 -0.00000 -0.00000 0.00063 -0.00000 0.00482 -0.00000
|
|
0.02124 0.00000 -0.34308 -0.00000 -0.00000 -0.00000 -0.00000 0.00239 -0.00000 -0.00525 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.22463 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00137 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.17828 0.00000 -0.23401 0.00000 0.00000 -0.00000 -0.00000 0.00124 -0.00000 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.17400 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 -0.00239 0.00000 -0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00008 -0.00000 -0.00032 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00137 0.00000 -0.00106 0.00000 -0.00000 -0.00000 -0.00000 -0.00031 -0.00000 -0.00024
|
|
0.00000 0.00000 0.00000 0.00525 0.00000 0.00124 0.00000 0.00000 0.00000 -0.00000 -0.00043 -0.00000 -0.00022 -0.00000
|
|
-0.00118 0.00000 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00000 0.00043 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00426 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00337 0.00000 -0.00482 0.00000 0.00000 0.00000 0.00000 0.00032 0.00000 0.00022 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00330 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
Atom # 1 - L=3 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 0.00000 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 -0.17400 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.17400 -0.00000 -0.22463 -0.00000 -0.00000 -0.00000 -0.00000 0.00330 -0.00000 -0.00426 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.22463 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00137 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 -0.00000 0.34308 -0.00000 0.02124 -0.00000 -0.00000 -0.00000 -0.00000 0.00525 -0.00000 0.00239
|
|
0.00000 0.00000 0.00000 -0.34308 -0.00000 0.23401 -0.00000 -0.00000 -0.00000 -0.00000 -0.00063 -0.00000 0.00482 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.23401 -0.00000 0.17828 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 -0.00000 -0.00124
|
|
0.00000 0.00000 0.00000 -0.02124 0.00000 -0.17828 -0.00000 -0.00000 -0.00000 -0.00000 0.00118 -0.00000 -0.00337 -0.00000
|
|
0.00000 -0.00330 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00106 0.00000 0.00137 0.00000 0.00000 0.00000 0.00000 -0.00024 -0.00000 0.00031 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00426 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00063 0.00000 -0.00118 0.00000 0.00000 0.00000 -0.00000 -0.00043 -0.00000 -0.00008
|
|
0.00000 0.00000 0.00000 -0.00525 0.00000 0.00124 0.00000 0.00000 0.00000 0.00000 0.00043 -0.00000 -0.00022 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00482 0.00000 0.00337 0.00000 0.00000 0.00000 0.00000 0.00022 -0.00000 -0.00032
|
|
0.00000 0.00000 0.00000 -0.00239 0.00000 0.00124 0.00000 0.00000 0.00000 0.00000 0.00008 0.00000 0.00032 -0.00000
|
|
Atom # 1 - L=3 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 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -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 -0.01419 -0.00000 -0.42446 -0.00000 -0.00000 -0.00000 -0.00000 -0.00380 -0.00000 -0.00409
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.28414 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00539 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.15533 -0.00000 0.01419 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 -0.00000 -0.00204
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.01419 0.00000 0.15533 0.00000 -0.00000 -0.00000 -0.00000 -0.00204 -0.00000 0.00103 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.28414 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00174 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.42446 0.00000 -0.01419 0.00000 0.00000 0.00000 -0.00000 0.00409 -0.00000 -0.00380 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00204 0.00000 -0.00409 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00049
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00174 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00103 0.00000 0.00380 0.00000 0.00000 -0.00000 -0.00000 0.00031 -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
|
|
0.00380 0.00000 0.00103 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00031 0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00539 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00039 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00409 0.00000 0.00204 0.00000 0.00000 0.00000 0.00000 -0.00049 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000
|
|
|
|
---------- DFT+U DATA ---------------------------------------------------
|
|
|
|
====== For Atom 1, occupations for correlated orbitals. lpawu = 3
|
|
|
|
=> On atom 1, for lpawu, local Mag. x is 0.00000000E+00
|
|
local Mag. y is 0.00000000E+00
|
|
local Mag. z is 0.00000000E+00
|
|
norm of Mag. is 0.00000000E+00
|
|
(along mag axis) occ. for majority spin is = 3.64078
|
|
(along mag axis) occ. for minority spin is = 3.64078
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for component up-up
|
|
( 0.51977, -0.00000) ( 0.00000, -0.00000) ( -0.04399, -0.00000) ( 0.00000, -0.00000) ( -0.00000, -0.00690) ( 0.00000, -0.00000) ( 0.00000, -0.20749) (
|
|
( 0.00000, 0.00000) ( 0.45401, -0.00000) ( 0.00000, -0.00000) ( 0.00000, -0.00000) ( 0.00000, -0.00000) ( 0.00000, -0.13894) ( 0.00000, -0.00000) (
|
|
( -0.04399, 0.00000) ( 0.00000, 0.00000) ( 0.54249, -0.00000) ( 0.00000, -0.00000) ( -0.00000, -0.07596) ( 0.00000, -0.00000) ( -0.00000, 0.00690) (
|
|
( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.48569, -0.00000) ( 0.00000, -0.00000) ( 0.00000, -0.00000) ( 0.00000, -0.00000) (
|
|
( -0.00000, 0.00690) ( 0.00000, 0.00000) ( -0.00000, 0.07596) ( 0.00000, 0.00000) ( 0.54249, -0.00000) ( 0.00000, -0.00000) ( 0.04399, -0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, 0.13894) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.57656, -0.00000) ( 0.00000, -0.00000) (
|
|
( 0.00000, 0.20749) ( 0.00000, 0.00000) ( -0.00000, -0.00690) ( 0.00000, 0.00000) ( 0.04399, 0.00000) ( 0.00000, 0.00000) ( 0.51977, -0.00000) (
|
|
|
|
|
|
Occupation matrix for component dwn-dwn
|
|
( 0.51977, 0.00000) ( 0.00000, 0.00000) ( -0.04399, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00690) ( 0.00000, 0.00000) ( -0.00000, 0.20749) (
|
|
( 0.00000, 0.00000) ( 0.45401, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00000, 0.13894) ( 0.00000, 0.00000) (
|
|
( -0.04399, 0.00000) ( 0.00000, 0.00000) ( 0.54249, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.07596) ( 0.00000, 0.00000) ( 0.00000, -0.00690) (
|
|
( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.48569, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, -0.00690) ( 0.00000, 0.00000) ( 0.00000, -0.07596) ( 0.00000, 0.00000) ( 0.54249, 0.00000) ( 0.00000, 0.00000) ( 0.04399, -0.00000) (
|
|
( 0.00000, 0.00000) ( -0.00000, -0.13894) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.57656, 0.00000) ( 0.00000, 0.00000) (
|
|
( -0.00000, -0.20749) ( 0.00000, 0.00000) ( 0.00000, 0.00690) ( 0.00000, 0.00000) ( 0.04399, 0.00000) ( 0.00000, 0.00000) ( 0.51977, 0.00000) (
|
|
|
|
|
|
Occupation matrix for component up-dwn
|
|
( 0.00000, -0.00000) ( -0.08508, 0.00000) ( 0.00000, -0.00000) ( 0.00000, -0.01036) ( 0.00000, -0.00000) ( 0.00000, 0.08718) ( 0.00000, -0.00000) (
|
|
( 0.08508, 0.00000) ( 0.00000, -0.00000) ( -0.10984, -0.00000) ( 0.00000, -0.00000) ( -0.00000, 0.10984) ( 0.00000, -0.00000) ( -0.00000, 0.08508) (
|
|
( 0.00000, 0.00000) ( 0.10984, -0.00000) ( 0.00000, -0.00000) ( -0.00000, 0.16773) ( 0.00000, -0.00000) ( 0.00000, 0.11435) ( 0.00000, -0.00000) (
|
|
( 0.00000, 0.01036) ( 0.00000, 0.00000) ( -0.00000, -0.16773) ( 0.00000, -0.00000) ( 0.16773, -0.00000) ( 0.00000, -0.00000) ( 0.01036, -0.00000) (
|
|
( 0.00000, 0.00000) ( -0.00000, -0.10984) ( 0.00000, 0.00000) ( -0.16773, -0.00000) ( 0.00000, -0.00000) ( 0.11435, -0.00000) ( 0.00000, -0.00000) (
|
|
( 0.00000, -0.08718) ( 0.00000, 0.00000) ( 0.00000, -0.11435) ( 0.00000, 0.00000) ( -0.11435, -0.00000) ( 0.00000, -0.00000) ( 0.08718, 0.00000) (
|
|
( 0.00000, 0.00000) ( -0.00000, -0.08508) ( 0.00000, 0.00000) ( -0.01036, -0.00000) ( 0.00000, 0.00000) ( -0.08718, 0.00000) ( 0.00000, -0.00000) (
|
|
|
|
|
|
Occupation matrix for component dwn-up
|
|
( 0.00000, 0.00000) ( 0.08508, -0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.01036) ( 0.00000, 0.00000) ( 0.00000, 0.08718) ( 0.00000, 0.00000) (
|
|
( -0.08508, -0.00000) ( 0.00000, 0.00000) ( 0.10984, 0.00000) ( 0.00000, 0.00000) ( -0.00000, 0.10984) ( 0.00000, 0.00000) ( -0.00000, 0.08508) (
|
|
( 0.00000, 0.00000) ( -0.10984, 0.00000) ( 0.00000, 0.00000) ( -0.00000, 0.16773) ( 0.00000, 0.00000) ( 0.00000, 0.11435) ( 0.00000, 0.00000) (
|
|
( 0.00000, 0.01036) ( 0.00000, 0.00000) ( -0.00000, -0.16773) ( 0.00000, 0.00000) ( -0.16773, 0.00000) ( 0.00000, 0.00000) ( -0.01036, 0.00000) (
|
|
( 0.00000, 0.00000) ( -0.00000, -0.10984) ( 0.00000, 0.00000) ( 0.16773, 0.00000) ( 0.00000, 0.00000) ( -0.11435, 0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, -0.08718) ( 0.00000, 0.00000) ( 0.00000, -0.11435) ( 0.00000, 0.00000) ( 0.11435, 0.00000) ( 0.00000, 0.00000) ( -0.08718, -0.00000) (
|
|
( 0.00000, 0.00000) ( -0.00000, -0.08508) ( 0.00000, 0.00000) ( 0.01036, 0.00000) ( 0.00000, 0.00000) ( 0.08718, -0.00000) ( 0.00000, 0.00000) (
|
|
|
|
|
|
|
|
== Occupation matrix in the complex harmonics basis for component up-up
|
|
( 0.72726, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.05089, 0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) (
|
|
( 0.00000, 0.00000) ( 0.65423, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.06128, 0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.61844, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.03709, 0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.48569, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) (
|
|
( -0.05089, -0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.46653, 0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) (
|
|
( 0.00000, 0.00000) ( 0.06128, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.37634, 0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.03709, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.31228, 0.00000) (
|
|
|
|
== Occupation matrix in the complex harmonics basis for component dwn-dwn
|
|
( 0.31228, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.03709, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, 0.00000) ( 0.37634, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.06128, -0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.46653, 0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.00000, 0.00000) ( -0.05089, -0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.48569, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) (
|
|
( -0.03709, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.61844, 0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) (
|
|
( 0.00000, 0.00000) ( 0.06128, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.65423, 0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, -0.00000) ( 0.00000, 0.00000) ( -0.05089, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.72726, 0.00000) (
|
|
|
|
== Occupation matrix in the complex harmonics basis for component up-dwn
|
|
( 0.00000, 0.00000) ( -0.17227, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00210, -0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.22419, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00210, 0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.23720, -0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.00000, 0.00000) (
|
|
( 0.01466, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.23720, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, 0.00000) ( -0.00451, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.22419, 0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00451, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.17227, -0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.01466, 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) ( 0.01466, 0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.00000, 0.00000) (
|
|
( -0.17227, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00451, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, 0.00000) ( -0.22419, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00451, -0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.23720, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.01466, -0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.00000, 0.00000) ( -0.23720, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) (
|
|
( -0.00210, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.22419, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, 0.00000) ( -0.00210, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.17227, 0.00000) ( 0.00000, 0.00000) (
|
|
|
|
|
|
|
|
== Occupation matrix in the J (= L-1/2, L+1/2) and M_J basis
|
|
( 0.798, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( -0.003, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( 0.052, -0.000) ( 0.000, 0.000) ( 0.000, 0.000) (
|
|
( 0.000, 0.000) ( 0.803, 0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( -0.003, -0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( 0.011, 0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( -0.060, -0.000) ( 0.000, 0.000) (
|
|
( 0.000, -0.000) ( 0.000, 0.000) ( 0.796, 0.000) ( 0.000, 0.000) ( -0.000, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( -0.032, 0.000) ( 0.000, 0.000) ( -0.000, 0.000) ( 0.000, 0.000) ( 0.038, -0.000) (
|
|
( 0.000, 0.000) ( -0.000, 0.000) ( 0.000, 0.000) ( 0.796, 0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( -0.038, 0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( 0.032, -0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( 0.000, 0.000) (
|
|
( -0.003, -0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( 0.803, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.060, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( -0.011, -0.000) ( 0.000, 0.000) ( 0.000, 0.000) (
|
|
( 0.000, 0.000) ( -0.003, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.798, 0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( -0.052, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( -0.000, 0.000) ( 0.000, 0.000) (
|
|
( 0.000, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( -0.038, -0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.312, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( -0.013, 0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( 0.000, 0.000) (
|
|
( 0.000, 0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( 0.060, -0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.306, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.010, 0.000) ( 0.000, 0.000) ( 0.000, -0.000) (
|
|
( 0.000, 0.000) ( 0.011, -0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( -0.052, -0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( 0.318, -0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( 0.010, -0.000) ( 0.000, 0.000) (
|
|
( 0.000, 0.000) ( 0.000, 0.000) ( -0.032, -0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( 0.308, 0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( -0.013, -0.000) (
|
|
( 0.000, 0.000) ( -0.000, 0.000) ( 0.000, 0.000) ( 0.032, 0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( -0.013, -0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( 0.308, 0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( 0.000, 0.000) (
|
|
( 0.052, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( -0.011, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.010, -0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( 0.318, -0.000) ( 0.000, 0.000) ( 0.000, -0.000) (
|
|
( 0.000, 0.000) ( -0.060, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( -0.000, -0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( 0.010, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.306, 0.000) ( 0.000, 0.000) (
|
|
( 0.000, -0.000) ( 0.000, 0.000) ( 0.038, 0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( -0.013, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.312, 0.000) (
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 12.796E-09; max= 63.644E-09
|
|
-0.2500 0.5000 0.0000 1 6.36439E-08 kpt; spin; max resid(k); each band:
|
|
1.64E-10 1.71E-10 1.81E-10 1.82E-10 1.34E-10 1.34E-10 2.41E-10 2.43E-10
|
|
2.26E-08 2.26E-08 1.98E-08 1.98E-08 2.00E-09 2.04E-09 1.03E-08 1.03E-08
|
|
6.75E-09 6.76E-09 1.86E-09 1.86E-09 8.66E-10 8.64E-10 3.54E-09 3.53E-09
|
|
3.15E-08 3.12E-08 1.09E-08 1.75E-08 7.69E-09 7.60E-09 9.41E-10 9.37E-10
|
|
9.14E-09 9.25E-09 3.35E-09 3.34E-09 2.35E-08 2.30E-08 3.28E-08 3.38E-08
|
|
9.37E-09 1.01E-08 3.01E-08 6.36E-08
|
|
-0.2500 0.0000 0.0000 1 5.88132E-08 kpt; spin; max resid(k); each band:
|
|
1.43E-10 1.35E-10 1.11E-10 1.11E-10 7.25E-11 7.26E-11 4.32E-11 4.48E-11
|
|
5.21E-08 5.21E-08 7.89E-09 7.26E-09 3.69E-09 3.70E-09 7.72E-09 7.55E-09
|
|
9.39E-09 9.39E-09 1.08E-08 1.08E-08 1.43E-09 1.43E-09 1.51E-10 1.51E-10
|
|
5.52E-09 5.48E-09 1.04E-08 4.61E-09 1.89E-08 1.88E-08 7.46E-09 6.73E-09
|
|
7.27E-09 7.01E-09 5.88E-08 5.81E-08 4.15E-08 4.16E-08 3.54E-08 2.96E-08
|
|
2.84E-08 3.29E-08 1.18E-08 1.28E-08
|
|
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= 7.400000000000 7.400000000000 7.400000000000 bohr
|
|
= 3.915911343566 3.915911343566 3.915911343566 angstroms
|
|
prteigrs : about to open file t85_MPI4o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.57193 Average Vxc (hartree)= -0.54819
|
|
Eigenvalues (hartree) for nkpt= 2 k points:
|
|
kpt# 1, nband= 44, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.96361 -0.96361 -0.30892 -0.30892 -0.17576 -0.17576 -0.10231 -0.10231
|
|
0.47047 0.47047 0.53736 0.53736 0.55189 0.55189 0.55583 0.55583
|
|
0.56723 0.56723 0.57971 0.57971 0.58637 0.58637 0.58721 0.58721
|
|
0.62579 0.62579 0.77635 0.77635 0.81692 0.81692 1.07460 1.07460
|
|
1.14427 1.14427 1.29480 1.29480 1.33950 1.33950 1.45639 1.45639
|
|
1.66178 1.66178 1.71331 1.71331
|
|
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 0.99289 0.99289 0.94601 0.94601 0.90891 0.90891
|
|
0.66181 0.66181 0.24775 0.24775 0.11282 0.11282 0.10133 0.10133
|
|
0.00046 0.00046 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 2, nband= 44, wtk= 0.25000, kpt= -0.2500 0.0000 0.0000 (reduced coord)
|
|
-0.99890 -0.99890 -0.25177 -0.25177 -0.10305 -0.10305 -0.03520 -0.03520
|
|
0.49561 0.49561 0.53777 0.53777 0.54692 0.54692 0.55927 0.55927
|
|
0.56781 0.56781 0.57764 0.57764 0.57881 0.57881 0.59467 0.59467
|
|
0.70204 0.70204 0.71161 0.71161 0.73116 0.73116 0.88254 0.88254
|
|
0.88962 0.88962 1.12429 1.12429 1.35755 1.35755 1.54242 1.54242
|
|
1.54338 1.54338 1.69259 1.69259
|
|
occupation numbers for kpt# 2
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.99998 0.99998 0.99246 0.99246 0.97270 0.97270 0.85919 0.85919
|
|
0.64319 0.64319 0.30666 0.30666 0.27252 0.27252 0.03740 0.03740
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 1.0367E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 1.0301E+00 at reduced coord. 0.0000 0.0333 0.9667
|
|
) Minimum= 2.9386E-02 at reduced coord. 0.5000 0.5000 0.5000
|
|
)Next minimum= 2.9518E-02 at reduced coord. 0.5000 0.5000 0.4667
|
|
Integrated= 1.8000E+01
|
|
x component of magnetization [el/Bohr^3]
|
|
) Maximum= 2.1581E-07 at reduced coord. 0.8000 0.2000 0.2333
|
|
)Next maximum= 2.1581E-07 at reduced coord. 0.7667 0.2000 0.2333
|
|
) Minimum= -2.1581E-07 at reduced coord. 0.2000 0.8000 0.7667
|
|
)Next minimum= -2.1581E-07 at reduced coord. 0.2333 0.8000 0.7667
|
|
Integrated= 0.0000E+00
|
|
y component of magnetization [el/Bohr^3]
|
|
) Maximum= 2.1581E-07 at reduced coord. 0.2000 0.8000 0.2333
|
|
)Next maximum= 2.1581E-07 at reduced coord. 0.2000 0.7667 0.2333
|
|
) Minimum= -2.1581E-07 at reduced coord. 0.8000 0.2000 0.7667
|
|
)Next minimum= -2.1581E-07 at reduced coord. 0.8000 0.2333 0.7667
|
|
Integrated= 0.0000E+00
|
|
z component of magnetization [el/Bohr^3]
|
|
) Maximum= 2.1581E-07 at reduced coord. 0.2000 0.2333 0.8000
|
|
)Next maximum= 2.1581E-07 at reduced coord. 0.2333 0.2000 0.8000
|
|
) Minimum= -2.1581E-07 at reduced coord. 0.8000 0.7667 0.2000
|
|
)Next minimum= -2.1581E-07 at reduced coord. 0.7667 0.8000 0.2000
|
|
Integrated= 0.0000E+00
|
|
Magnetization (absolute value) [el/Bohr^3]
|
|
) Maximum= 2.1586E-07 at reduced coord. 0.2333 0.7667 0.8000
|
|
)Next maximum= 2.1586E-07 at reduced coord. 0.2000 0.7667 0.8000
|
|
) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next minimum= 0.0000E+00 at reduced coord. 0.0333 0.0000 0.0000
|
|
Integrated= 1.0533E-05
|
|
Relative magnetization (=zeta, between -1 and 1)
|
|
) Maximum= 3.8586E-06 at reduced coord. 0.4000 0.4333 0.7667
|
|
)Next maximum= 3.8586E-06 at reduced coord. 0.4333 0.4000 0.7667
|
|
) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next minimum= 0.0000E+00 at reduced coord. 0.0333 0.0000 0.0000
|
|
|
|
--------------------------------------------------------------------------------
|
|
Components of total free energy (in Hartree) :
|
|
|
|
Kinetic energy = 1.12308648314082E+01
|
|
Hartree energy = 1.25521977066395E+01
|
|
XC energy = -1.05627870160185E+01
|
|
Ewald energy = -1.00371304865735E+02
|
|
PspCore energy = 1.00040676772558E+01
|
|
Loc. psp. energy= -4.17199389933314E+01
|
|
Spherical terms = 6.24757291046694E+00
|
|
>>>>> Internal E= -1.12619327749314E+02
|
|
|
|
-kT*entropy = -3.46984390997691E-02
|
|
>>>>>>>>> Etotal= -1.12654026188414E+02
|
|
|
|
"Double-counting" decomposition of free energy:
|
|
Band energy = 2.37612463480383E+00
|
|
Ewald energy = -1.00371304865735E+02
|
|
PspCore energy = 1.00040676772558E+01
|
|
Dble-C XC-energy= -9.26673437377053E+00
|
|
Spherical terms = -1.53626948942374E+01
|
|
>>>>> Internal E= -1.12620541821683E+02
|
|
|
|
-kT*entropy = -3.46984390997691E-02
|
|
>>>> Etotal (DC)= -1.12655240260783E+02
|
|
|
|
>Total energy in eV = -3.06547194998743E+03
|
|
>Total DC energy in eV = -3.06550498657670E+03
|
|
--------------------------------------------------------------------------------
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.45173777E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.45173777E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.45173777E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 4.2712E+01 GPa]
|
|
- sigma(1 1)= -4.27115925E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -4.27115925E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -4.27115925E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- nproc = 4
|
|
|
|
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)= 0.0000000 3.7000000 3.7000000 G(1)= -0.1351351 0.1351351 0.1351351
|
|
R(2)= 3.7000000 0.0000000 3.7000000 G(2)= 0.1351351 -0.1351351 0.1351351
|
|
R(3)= 3.7000000 3.7000000 0.0000000 G(3)= 0.1351351 0.1351351 -0.1351351
|
|
Unit cell volume ucvol= 1.0130600E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
|
|
ecut(hartree)= 12.000 => boxcut(ratio)= 2.21277
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 14.689057 Hartrees makes boxcut=2
|
|
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 40.000 => boxcut(ratio)= 2.01600
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t85_MPI4o_DS1_WFK
|
|
P newkpt: treating 44 bands with npw= 51 for ikpt= 1 by node 0
|
|
P newkpt: treating 44 bands with npw= 50 for ikpt= 2 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 50.750 50.748
|
|
|
|
- ( number of procs used in dmft ) = 4
|
|
|
|
|
|
******************************************
|
|
DFT+DMFT Method is used
|
|
******************************************
|
|
|
|
DMFT uses the Hubbard one solver
|
|
|
|
================================================================================
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
(Edmft 1 0.00066067701)
|
|
(Edmft 2 0.00011519017)
|
|
|
|
== The DFT+DMFT occupation matrix for correlated electrons is ==
|
|
|
|
-------> For Correlated Atom 1
|
|
|
|
-- spin components 1 1
|
|
0.47899 0.00000 0.00000 -0.00000 0.01565 -0.00000 -0.00000 0.00000 -0.00000 0.00168 0.00000 -0.00000 -0.00000 -0.33294
|
|
0.00000 0.00000 0.49173 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.21827 -0.00000 0.00000
|
|
0.01565 -0.00000 0.00000 -0.00000 0.47091 0.00000 0.00000 0.00000 0.00000 -0.10527 -0.00000 0.00000 -0.00000 -0.00168
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.49111 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00000 -0.00168 0.00000 0.00000 -0.00000 0.10527 -0.00000 -0.00000 0.47091 0.00000 0.00000 0.00000 -0.01565 0.00000
|
|
0.00000 0.00000 0.00000 0.21827 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.45879 0.00000 0.00000 0.00000
|
|
0.00000 0.33294 0.00000 0.00000 -0.00000 0.00168 0.00000 0.00000 -0.01565 0.00000 0.00000 0.00000 0.47899 0.00000
|
|
|
|
-- spin components 1 2
|
|
0.00000 0.00000 -0.13367 0.00000 0.00000 -0.00000 0.00000 0.00493 0.00000 0.00000 0.00000 0.13222 0.00000 0.00000
|
|
0.13367 0.00000 0.00000 0.00000 -0.17256 -0.00000 0.00000 -0.00000 -0.00000 0.17256 0.00000 0.00000 -0.00000 0.13367
|
|
0.00000 0.00000 0.17256 -0.00000 0.00000 0.00000 -0.00000 0.27163 0.00000 0.00000 0.00000 0.17506 0.00000 0.00000
|
|
0.00000 -0.00493 0.00000 -0.00000 -0.00000 -0.27163 0.00000 0.00000 0.27163 -0.00000 0.00000 0.00000 -0.00493 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.17256 0.00000 0.00000 -0.27163 -0.00000 0.00000 0.00000 0.17506 -0.00000 0.00000 0.00000
|
|
0.00000 -0.13222 0.00000 0.00000 0.00000 -0.17506 0.00000 0.00000 -0.17506 -0.00000 0.00000 0.00000 0.13222 0.00000
|
|
0.00000 0.00000 -0.00000 -0.13367 0.00000 0.00000 0.00493 -0.00000 0.00000 0.00000 -0.13222 0.00000 -0.00000 0.00000
|
|
|
|
-- spin components 2 1
|
|
0.00000 -0.00000 0.13367 -0.00000 -0.00000 -0.00000 0.00000 0.00493 0.00000 0.00000 0.00000 0.13222 0.00000 0.00000
|
|
-0.13367 -0.00000 0.00000 0.00000 0.17256 0.00000 0.00000 0.00000 -0.00000 0.17256 0.00000 0.00000 -0.00000 0.13367
|
|
-0.00000 0.00000 -0.17256 0.00000 0.00000 0.00000 -0.00000 0.27163 -0.00000 0.00000 0.00000 0.17506 -0.00000 0.00000
|
|
0.00000 -0.00493 0.00000 0.00000 -0.00000 -0.27163 0.00000 0.00000 -0.27163 0.00000 0.00000 0.00000 0.00493 0.00000
|
|
0.00000 -0.00000 -0.00000 -0.17256 0.00000 0.00000 0.27163 0.00000 -0.00000 0.00000 -0.17506 0.00000 0.00000 0.00000
|
|
0.00000 -0.13222 0.00000 0.00000 0.00000 -0.17506 0.00000 0.00000 0.17506 0.00000 0.00000 0.00000 -0.13222 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.13367 0.00000 0.00000 -0.00493 0.00000 -0.00000 0.00000 0.13222 -0.00000 -0.00000 0.00000
|
|
|
|
-- spin components 2 2
|
|
0.47899 0.00000 0.00000 -0.00000 0.01565 -0.00000 -0.00000 0.00000 0.00000 -0.00168 0.00000 -0.00000 0.00000 0.33294
|
|
0.00000 0.00000 0.49173 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.21827 -0.00000 0.00000
|
|
0.01565 -0.00000 0.00000 -0.00000 0.47091 0.00000 0.00000 0.00000 -0.00000 0.10527 -0.00000 0.00000 0.00000 0.00168
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.49111 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00168 0.00000 0.00000 0.00000 -0.10527 -0.00000 -0.00000 0.47091 0.00000 0.00000 0.00000 -0.01565 0.00000
|
|
0.00000 -0.00000 -0.00000 -0.21827 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.45879 0.00000 0.00000 -0.00000
|
|
-0.00000 -0.33294 0.00000 0.00000 0.00000 -0.00168 0.00000 0.00000 -0.01565 0.00000 0.00000 0.00000 0.47899 0.00000
|
|
|
|
ETOT 1 -112.56119368724 -1.126E+02 7.482E-18 1.054E+00
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.94669118E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -2.94669118E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -2.94669118E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
density residual= 1.054E+00 exceeds tolvrs= 1.000E-07
|
|
|
|
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 2.53946 16.456544 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 = 7.047094336172539
|
|
Compensation charge over fine fft grid = 6.544237121535488
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Component up-up
|
|
=== REAL PART:
|
|
1.04945 -0.30109 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.30109 0.10631 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.19832 0.00000 0.00000 -0.21446 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.19832 0.00000 0.00000 -0.21446 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.19832 0.00000 0.00000 -0.21446 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.21446 0.00000 0.00000 0.55278 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 -0.21446 0.00000 0.00000 0.55278 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.21446 0.00000 0.00000 0.55278 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.08874 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.08874 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.08883 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.08874 ...
|
|
... 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 -0.04979 -0.00000 -0.00000 0.04925 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.04979 0.00000 -0.00000 -0.04925 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.04925 -0.00000 -0.00000 -0.04873 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.04925 0.00000 0.00000 0.04873 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00198 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00198 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component dwn-dwn
|
|
=== REAL PART:
|
|
1.04945 -0.30109 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.30109 0.10631 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.19832 0.00000 0.00000 -0.21446 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.19832 0.00000 0.00000 -0.21446 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.19832 0.00000 0.00000 -0.21446 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.21446 0.00000 0.00000 0.55278 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.00000 -0.21446 0.00000 0.00000 0.55278 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.21446 0.00000 0.00000 0.55278 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.08874 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.08874 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.08883 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.08874 ...
|
|
... 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 0.04979 -0.00000 -0.00000 -0.04925 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.04979 0.00000 -0.00000 0.04925 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.04925 -0.00000 -0.00000 0.04873 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.04925 0.00000 0.00000 -0.04873 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00198 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00198 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 0.04979 0.00000 0.00000 -0.04925 0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 -0.04979 0.00000 0.00000 0.04925 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.04925 0.00000 0.00000 0.04873 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.04925 0.00000 0.00000 -0.04873 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00198 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00198 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00342 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00342 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 0.04979 -0.00000 -0.00000 -0.04925 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.04979 -0.00000 -0.00000 0.04925 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 -0.04925 0.00000 -0.00000 0.04873 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.04925 0.00000 0.00000 -0.04873 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00198 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00342 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00342 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00198 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 -0.04979 0.00000 0.00000 0.04925 0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.04979 0.00000 0.00000 -0.04925 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.04925 0.00000 0.00000 -0.04873 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 -0.04925 0.00000 0.00000 0.04873 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00198 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00198 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00342 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00342 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 0.04979 -0.00000 -0.00000 -0.04925 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.04979 -0.00000 -0.00000 0.04925 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 0.00000 -0.04925 0.00000 -0.00000 0.04873 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.04925 0.00000 0.00000 -0.04873 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00198 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00342 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00342 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00198 0.00000 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Component dens (n)
|
|
=== REAL PART:
|
|
2.02117 0.08454 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.08454 1.33559 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.98154 0.00000 0.00000 0.03890 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.98154 0.00000 0.00000 0.03890 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.98154 0.00000 0.00000 0.03890 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.03890 0.00000 0.00000 0.03085 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.03890 0.00000 0.00000 0.03085 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.03890 0.00000 0.00000 0.03085 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.84501 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.84501 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.81180 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.84501 ...
|
|
... 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 -0.01773 -0.00000 -0.00000 -0.07828 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.01773 -0.00000 -0.00000 0.07828 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.07828 0.00000 -0.00000 0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.07828 0.00000 0.00000 -0.00498 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00275 ...
|
|
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 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.01109 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00275 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 -0.01773 -0.00000 -0.00000 -0.07828 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.01773 -0.00000 -0.00000 0.07828 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.07828 0.00000 -0.00000 0.00498 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.07828 0.00000 0.00000 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00275 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00275 -0.00000 -0.00000 -0.00000 ...
|
|
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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01109 -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 0.01773 -0.00000 -0.00000 0.07828 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.01773 0.00000 -0.00000 -0.07828 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07828 -0.00000 -0.00000 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.07828 0.00000 0.00000 0.00498 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00275 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00275 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
|
|
"PAW+U" part of augmentation waves occupancies Rhoij:
|
|
Atom # 1 - L=3 ONLY - Component dens (n)
|
|
=== REAL PART:
|
|
0.96633 0.00000 0.03081 0.00000 0.00000 0.00000 0.00000 0.02790 0.00000 0.00147 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.99261 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03404 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.03081 0.00000 0.95042 0.00000 0.00000 0.00000 0.00000 0.00147 0.00000 0.02714 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.99020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02904 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.95042 0.00000 -0.03081 0.00000 0.00000 0.00000 0.00000 0.02714 0.00000 -0.00147
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.92655 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02600 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.03081 0.00000 0.96633 0.00000 0.00000 0.00000 0.00000 -0.00147 0.00000 0.02790
|
|
0.02790 0.00000 0.00147 0.00000 0.00000 0.00000 0.00000 0.00759 0.00000 0.00216 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.03404 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01217 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00147 0.00000 0.02714 0.00000 0.00000 0.00000 0.00000 0.00216 0.00000 0.00648 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.02904 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00927 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.02714 0.00000 -0.00147 0.00000 0.00000 0.00000 0.00000 0.00648 0.00000 -0.00216
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.02600 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00480 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00147 0.00000 0.02790 0.00000 0.00000 0.00000 0.00000 -0.00216 0.00000 0.00759
|
|
=== 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
0.00000 0.00000 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=3 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 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 0.00958 -0.00000 0.26595 -0.00000 -0.00000 -0.00000 -0.00000 0.00102 -0.00000 0.00394 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 0.34727 -0.00000 0.26899 -0.00000 -0.00000 -0.00000 -0.00000 0.00477 -0.00000 0.00369
|
|
0.00000 0.00000 -0.00000 0.54633 -0.00000 0.35238 -0.00000 -0.00000 -0.00000 -0.00000 0.00195 -0.00000 0.00573 -0.00000
|
|
-0.00958 0.00000 -0.54633 -0.00000 -0.00000 -0.00000 -0.00000 0.00248 -0.00000 -0.00646 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.34727 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.26595 0.00000 -0.35238 0.00000 0.00000 -0.00000 -0.00000 0.00057 -0.00000 -0.00223 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.26899 0.00000 0.00000 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 -0.00248 0.00000 -0.00057 0.00000 -0.00000 -0.00000 -0.00000 0.00031 -0.00000 -0.00036 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00008 0.00000 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00030 -0.00000 -0.00023
|
|
0.00000 0.00000 0.00000 0.00646 0.00000 0.00223 0.00000 0.00000 0.00000 -0.00000 -0.00018 -0.00000 -0.00008 -0.00000
|
|
-0.00102 0.00000 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00031 0.00000 0.00018 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00477 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00394 0.00000 -0.00573 0.00000 0.00000 0.00000 0.00000 0.00036 0.00000 0.00008 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00369 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00023 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
Atom # 1 - L=3 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
0.00000 0.00000 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 -0.26899 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.26899 -0.00000 -0.34727 -0.00000 -0.00000 -0.00000 -0.00000 0.00369 -0.00000 -0.00477 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.34727 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 -0.00000 0.54633 -0.00000 -0.00958 -0.00000 -0.00000 -0.00000 -0.00000 0.00646 -0.00000 0.00248
|
|
0.00000 0.00000 0.00000 -0.54633 -0.00000 0.35238 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 -0.00000 0.00573 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.35238 -0.00000 0.26595 -0.00000 -0.00000 -0.00000 -0.00000 -0.00223 -0.00000 -0.00057
|
|
0.00000 0.00000 0.00000 0.00958 0.00000 -0.26595 -0.00000 -0.00000 -0.00000 -0.00000 0.00102 -0.00000 -0.00394 -0.00000
|
|
0.00000 -0.00369 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00006 0.00000 0.00008 0.00000 0.00000 0.00000 0.00000 -0.00023 -0.00000 0.00030 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00477 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00195 0.00000 -0.00102 0.00000 0.00000 0.00000 -0.00000 -0.00018 -0.00000 -0.00031
|
|
0.00000 0.00000 0.00000 -0.00646 0.00000 0.00223 0.00000 0.00000 0.00000 0.00000 0.00018 -0.00000 -0.00008 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00573 0.00000 0.00394 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00000 -0.00036
|
|
0.00000 0.00000 0.00000 -0.00248 0.00000 0.00057 0.00000 0.00000 0.00000 0.00000 0.00031 0.00000 0.00036 -0.00000
|
|
Atom # 1 - L=3 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 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -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 0.00310 -0.00000 -0.66974 -0.00000 -0.00000 -0.00000 -0.00000 -0.00385 -0.00000 -0.00569
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.43927 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00603 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.21189 -0.00000 -0.00310 -0.00000 -0.00000 -0.00000 -0.00000 -0.00158 -0.00000 -0.00185
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00310 0.00000 0.21189 0.00000 -0.00000 -0.00000 -0.00000 -0.00185 -0.00000 0.00158 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.43927 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00010 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.66974 0.00000 0.00310 0.00000 0.00000 0.00000 -0.00000 0.00569 -0.00000 -0.00385 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00185 0.00000 -0.00569 -0.00000 -0.00000 -0.00000 -0.00000 0.00007 -0.00000 0.00018
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00158 0.00000 0.00385 0.00000 0.00000 -0.00000 -0.00000 0.00047 -0.00000 -0.00007
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00385 0.00000 0.00158 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 -0.00047 0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00603 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00038 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00569 0.00000 0.00185 0.00000 0.00000 0.00000 0.00000 -0.00018 0.00000 0.00007 0.00000 0.00000 0.00000 -0.00000
|
|
|
|
---------- DFT+U DATA ---------------------------------------------------
|
|
|
|
====== For Atom 1, occupations for correlated orbitals. lpawu = 3
|
|
|
|
(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 0.00000000E+00
|
|
local Mag. y is 0.00000000E+00
|
|
local Mag. z is 0.00000000E+00
|
|
norm of Mag. is 0.00000000E+00
|
|
(along mag axis) occ. for majority spin is = 3.28936
|
|
(along mag axis) occ. for minority spin is = 3.28936
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for component up-up
|
|
( 0.47144, -0.00000) ( 0.00000, -0.00000) ( 0.01501, -0.00000) ( 0.00000, -0.00000) ( -0.00000, 0.00157) ( 0.00000, -0.00000) ( 0.00000, -0.32743) (
|
|
( 0.00000, 0.00000) ( 0.48398, -0.00000) ( 0.00000, -0.00000) ( 0.00000, -0.00000) ( 0.00000, -0.00000) ( 0.00000, -0.21479) ( 0.00000, -0.00000) (
|
|
( 0.01501, 0.00000) ( 0.00000, 0.00000) ( 0.46369, -0.00000) ( 0.00000, -0.00000) ( -0.00000, -0.10360) ( 0.00000, -0.00000) ( -0.00000, -0.00157) (
|
|
( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.48306, -0.00000) ( 0.00000, -0.00000) ( 0.00000, -0.00000) ( 0.00000, -0.00000) (
|
|
( -0.00000, -0.00157) ( 0.00000, 0.00000) ( -0.00000, 0.10360) ( 0.00000, 0.00000) ( 0.46369, -0.00000) ( 0.00000, -0.00000) ( -0.01501, 0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, 0.21479) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.45206, 0.00000) ( 0.00000, -0.00000) (
|
|
( 0.00000, 0.32743) ( 0.00000, 0.00000) ( -0.00000, 0.00157) ( 0.00000, 0.00000) ( -0.01501, -0.00000) ( 0.00000, 0.00000) ( 0.47144, -0.00000) (
|
|
|
|
|
|
Occupation matrix for component dwn-dwn
|
|
( 0.47144, -0.00000) ( 0.00000, 0.00000) ( 0.01501, -0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00157) ( 0.00000, 0.00000) ( -0.00000, 0.32743) (
|
|
( 0.00000, 0.00000) ( 0.48398, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00000, 0.21479) ( 0.00000, 0.00000) (
|
|
( 0.01501, 0.00000) ( 0.00000, 0.00000) ( 0.46369, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.10360) ( 0.00000, 0.00000) ( 0.00000, 0.00157) (
|
|
( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.48306, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, 0.00157) ( 0.00000, 0.00000) ( 0.00000, -0.10360) ( 0.00000, 0.00000) ( 0.46369, -0.00000) ( 0.00000, 0.00000) ( -0.01501, 0.00000) (
|
|
( 0.00000, 0.00000) ( -0.00000, -0.21479) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.45206, 0.00000) ( 0.00000, 0.00000) (
|
|
( -0.00000, -0.32743) ( 0.00000, 0.00000) ( 0.00000, -0.00157) ( 0.00000, 0.00000) ( -0.01501, -0.00000) ( 0.00000, 0.00000) ( 0.47144, -0.00000) (
|
|
|
|
|
|
Occupation matrix for component up-dwn
|
|
( 0.00000, -0.00000) ( -0.13153, 0.00000) ( 0.00000, -0.00000) ( 0.00000, 0.00472) ( 0.00000, -0.00000) ( 0.00000, 0.13005) ( 0.00000, -0.00000) (
|
|
( 0.13153, 0.00000) ( 0.00000, -0.00000) ( -0.16981, -0.00000) ( 0.00000, -0.00000) ( -0.00000, 0.16981) ( 0.00000, -0.00000) ( -0.00000, 0.13153) (
|
|
( 0.00000, 0.00000) ( 0.16981, -0.00000) ( 0.00000, -0.00000) ( -0.00000, 0.26712) ( 0.00000, -0.00000) ( 0.00000, 0.17223) ( 0.00000, -0.00000) (
|
|
( 0.00000, -0.00472) ( 0.00000, 0.00000) ( -0.00000, -0.26712) ( 0.00000, -0.00000) ( 0.26712, -0.00000) ( 0.00000, -0.00000) ( -0.00472, -0.00000) (
|
|
( 0.00000, 0.00000) ( -0.00000, -0.16981) ( 0.00000, 0.00000) ( -0.26712, -0.00000) ( 0.00000, -0.00000) ( 0.17223, -0.00000) ( 0.00000, -0.00000) (
|
|
( 0.00000, -0.13005) ( 0.00000, 0.00000) ( 0.00000, -0.17223) ( 0.00000, 0.00000) ( -0.17223, -0.00000) ( 0.00000, -0.00000) ( 0.13005, 0.00000) (
|
|
( 0.00000, 0.00000) ( -0.00000, -0.13153) ( 0.00000, 0.00000) ( 0.00472, -0.00000) ( 0.00000, 0.00000) ( -0.13005, 0.00000) ( 0.00000, -0.00000) (
|
|
|
|
|
|
Occupation matrix for component dwn-up
|
|
( 0.00000, 0.00000) ( 0.13153, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00472) ( 0.00000, 0.00000) ( 0.00000, 0.13005) ( 0.00000, 0.00000) (
|
|
( -0.13153, -0.00000) ( 0.00000, 0.00000) ( 0.16981, 0.00000) ( 0.00000, 0.00000) ( -0.00000, 0.16981) ( 0.00000, 0.00000) ( -0.00000, 0.13153) (
|
|
( 0.00000, 0.00000) ( -0.16981, 0.00000) ( 0.00000, 0.00000) ( -0.00000, 0.26712) ( 0.00000, 0.00000) ( 0.00000, 0.17223) ( 0.00000, 0.00000) (
|
|
( 0.00000, -0.00472) ( 0.00000, 0.00000) ( -0.00000, -0.26712) ( 0.00000, 0.00000) ( -0.26712, 0.00000) ( 0.00000, 0.00000) ( 0.00472, 0.00000) (
|
|
( 0.00000, 0.00000) ( -0.00000, -0.16981) ( 0.00000, 0.00000) ( 0.26712, 0.00000) ( 0.00000, 0.00000) ( -0.17223, 0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, -0.13005) ( 0.00000, 0.00000) ( 0.00000, -0.17223) ( 0.00000, 0.00000) ( 0.17223, 0.00000) ( 0.00000, 0.00000) ( -0.13005, -0.00000) (
|
|
( 0.00000, 0.00000) ( -0.00000, -0.13153) ( 0.00000, 0.00000) ( -0.00472, 0.00000) ( 0.00000, 0.00000) ( 0.13005, -0.00000) ( 0.00000, 0.00000) (
|
|
|
|
|
|
|
|
== Occupation matrix in the complex harmonics basis for component up-up
|
|
( 0.79887, -0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.01657, 0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) (
|
|
( 0.00000, 0.00000) ( 0.68282, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.01596, 0.00000) ( 0.00000, 0.00000) (
|
|
( -0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.56729, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.01344, 0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.48306, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) (
|
|
( 0.01657, -0.00000) ( 0.00000, 0.00000) ( -0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.36008, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, 0.00000) ( -0.01596, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.25323, -0.00000) ( 0.00000, 0.00000) (
|
|
( -0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.01344, -0.00000) ( 0.00000, 0.00000) ( -0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.14401, -0.00000) (
|
|
|
|
== Occupation matrix in the complex harmonics basis for component dwn-dwn
|
|
( 0.14401, -0.00000) ( 0.00000, 0.00000) ( -0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.01344, -0.00000) ( 0.00000, 0.00000) ( -0.00000, 0.00000) (
|
|
( 0.00000, 0.00000) ( 0.25323, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.01596, -0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.36008, -0.00000) ( 0.00000, 0.00000) ( -0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.01657, -0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.48306, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) (
|
|
( 0.01344, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.56729, -0.00000) ( 0.00000, 0.00000) ( -0.00000, 0.00000) (
|
|
( 0.00000, 0.00000) ( -0.01596, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.68282, -0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.01657, 0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.79887, -0.00000) (
|
|
|
|
== Occupation matrix in the complex harmonics basis for component up-dwn
|
|
( 0.00000, 0.00000) ( -0.26159, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00148, -0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.34204, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00148, 0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.37776, -0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.00000, 0.00000) (
|
|
( -0.00668, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.37776, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, 0.00000) ( -0.00242, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.34204, 0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00242, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.26159, -0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.00000, 0.00000) ( -0.00668, 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) ( -0.00668, 0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.00000, 0.00000) (
|
|
( -0.26159, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00242, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, 0.00000) ( -0.34204, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00242, -0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.37776, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00668, -0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.00000, 0.00000) ( -0.37776, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00148, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.34204, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00148, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.26159, 0.00000) ( 0.00000, 0.00000) (
|
|
|
|
|
|
|
|
== Occupation matrix in the J (= L-1/2, L+1/2) and M_J basis
|
|
( 0.904, -0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( 0.002, -0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( -0.004, -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) ( 0.900, -0.000) ( 0.000, 0.000) ( -0.000, -0.000) ( 0.000, 0.000) ( 0.002, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.001, 0.000) ( 0.000, 0.000) ( -0.000, -0.000) ( 0.000, 0.000) ( 0.014, -0.000) ( 0.000, 0.000) (
|
|
( -0.000, 0.000) ( 0.000, 0.000) ( 0.905, -0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( 0.012, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( -0.015, -0.000) (
|
|
( 0.000, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.905, -0.000) ( 0.000, 0.000) ( -0.000, 0.000) ( 0.015, 0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( -0.012, -0.000) ( 0.000, 0.000) ( -0.000, 0.000) ( 0.000, 0.000) (
|
|
( 0.002, 0.000) ( 0.000, 0.000) ( -0.000, -0.000) ( 0.000, 0.000) ( 0.900, -0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( -0.014, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( -0.001, -0.000) ( 0.000, 0.000) ( 0.000, -0.000) (
|
|
( 0.000, 0.000) ( 0.002, -0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( 0.904, -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) ( 0.004, 0.000) ( 0.000, 0.000) (
|
|
( 0.000, 0.000) ( -0.000, -0.000) ( 0.000, 0.000) ( 0.015, -0.000) ( 0.000, 0.000) ( -0.000, 0.000) ( 0.144, -0.000) ( 0.000, 0.000) ( -0.000, -0.000) ( 0.000, 0.000) ( 0.004, 0.000) ( 0.000, 0.000) ( -0.000, -0.000) ( 0.000, 0.000) (
|
|
( -0.004, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( -0.014, -0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.148, -0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( -0.004, -0.000) ( 0.000, 0.000) ( 0.000, -0.000) (
|
|
( 0.000, 0.000) ( 0.001, -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) ( 0.143, -0.000) ( 0.000, 0.000) ( -0.000, -0.000) ( 0.000, 0.000) ( -0.004, 0.000) ( 0.000, 0.000) (
|
|
( 0.000, -0.000) ( 0.000, 0.000) ( 0.012, -0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( -0.000, 0.000) ( 0.000, 0.000) ( 0.145, -0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( 0.004, -0.000) (
|
|
( 0.000, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( -0.012, 0.000) ( 0.000, 0.000) ( -0.000, 0.000) ( 0.004, -0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( 0.145, -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) ( -0.001, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( -0.004, 0.000) ( 0.000, 0.000) ( -0.000, -0.000) ( 0.000, 0.000) ( 0.143, -0.000) ( 0.000, 0.000) ( 0.000, 0.000) (
|
|
( 0.000, 0.000) ( 0.014, 0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( 0.004, -0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( -0.004, -0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( 0.148, -0.000) ( 0.000, 0.000) (
|
|
( 0.000, -0.000) ( 0.000, 0.000) ( -0.015, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( -0.000, -0.000) ( 0.000, 0.000) ( 0.004, 0.000) ( 0.000, 0.000) ( -0.000, -0.000) ( 0.000, 0.000) ( 0.144, -0.000) (
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 41.310E-19; max= 52.159E-18
|
|
-0.2500 0.5000 0.0000 1 5.21589E-17 kpt; spin; max resid(k); each band:
|
|
5.92E-21 6.24E-21 2.93E-22 3.42E-22 4.30E-22 1.05E-22 2.55E-22 1.84E-22
|
|
3.31E-23 2.61E-23 2.07E-22 2.11E-22 5.28E-23 1.84E-22 5.25E-23 4.33E-23
|
|
9.62E-23 1.11E-22 8.55E-23 1.32E-22 1.51E-22 1.11E-22 1.36E-22 1.88E-22
|
|
2.12E-22 1.56E-22 5.26E-23 6.35E-23 9.18E-24 1.33E-23 3.68E-23 1.20E-23
|
|
1.68E-22 9.09E-23 8.79E-22 4.81E-22 1.82E-21 1.09E-21 6.96E-22 8.87E-22
|
|
5.27E-18 7.48E-18 3.16E-17 5.22E-17
|
|
-0.2500 0.0000 0.0000 1 1.38313E-16 kpt; spin; max resid(k); each band:
|
|
8.18E-23 2.30E-22 6.82E-23 9.00E-24 5.42E-23 3.88E-23 8.44E-24 4.17E-24
|
|
4.32E-24 9.60E-24 1.02E-23 8.07E-24 7.51E-23 5.09E-23 2.55E-22 1.73E-22
|
|
3.25E-23 2.90E-23 1.68E-22 1.02E-22 3.25E-23 1.50E-23 4.41E-24 2.27E-24
|
|
3.43E-23 2.28E-23 2.98E-23 1.81E-23 1.22E-23 2.96E-24 4.32E-23 1.81E-23
|
|
4.84E-23 3.47E-23 4.13E-23 2.98E-23 1.51E-22 2.90E-22 1.37E-20 8.08E-21
|
|
5.73E-20 5.16E-20 1.29E-16 1.38E-16
|
|
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= 7.400000000000 7.400000000000 7.400000000000 bohr
|
|
= 3.915911343566 3.915911343566 3.915911343566 angstroms
|
|
prteigrs : about to open file t85_MPI4o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.57232 Average Vxc (hartree)= -0.54816
|
|
Eigenvalues (hartree) for nkpt= 2 k points:
|
|
kpt# 1, nband= 44, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.96336 -0.96336 -0.30875 -0.30875 -0.17560 -0.17560 -0.10213 -0.10213
|
|
0.47056 0.47056 0.53769 0.53769 0.55231 0.55231 0.55618 0.55618
|
|
0.56761 0.56761 0.58012 0.58012 0.58679 0.58679 0.58761 0.58761
|
|
0.62602 0.62602 0.77647 0.77647 0.81703 0.81703 1.07474 1.07474
|
|
1.14436 1.14436 1.29490 1.29490 1.33956 1.33956 1.45648 1.45648
|
|
1.66187 1.66187 1.71337 1.71337
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.98406 0.98406 0.89452 0.89452 0.85694 0.85694 0.85542 0.85542
|
|
0.58265 0.58265 0.23489 0.23489 0.16066 0.16066 0.24232 0.24232
|
|
0.39555 0.39555 0.00273 0.00273 0.00214 0.00214 0.00007 0.00007
|
|
0.00026 0.00026 0.00012 0.00012 0.00019 0.00019 0.00013 0.00013
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 2, nband= 44, wtk= 0.25000, kpt= -0.2500 0.0000 0.0000 (reduced coord)
|
|
-0.99866 -0.99866 -0.25158 -0.25158 -0.10287 -0.10287 -0.03500 -0.03500
|
|
0.49575 0.49575 0.53815 0.53815 0.54733 0.54733 0.55963 0.55963
|
|
0.56820 0.56820 0.57798 0.57798 0.57921 0.57921 0.59511 0.59511
|
|
0.70214 0.70214 0.71170 0.71170 0.73127 0.73127 0.88266 0.88266
|
|
0.88973 0.88973 1.12434 1.12434 1.35760 1.35760 1.54248 1.54248
|
|
1.54344 1.54344 1.69261 1.69261
|
|
occupation numbers for kpt# 2
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.95349 0.95349 0.82418 0.82418 0.92745 0.92745 0.87675 0.87675
|
|
0.22515 0.22515 0.19038 0.19038 0.14059 0.14059 0.20632 0.20632
|
|
0.00484 0.00484 0.00437 0.00437 0.00541 0.00541 0.00090 0.00090
|
|
0.00125 0.00125 0.00070 0.00070 0.00019 0.00019 0.00009 0.00009
|
|
0.00000 0.00000 0.00000 0.00000
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 9.8983E-01 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 9.8416E-01 at reduced coord. 0.0000 0.0333 0.9667
|
|
) Minimum= 3.8699E-02 at reduced coord. 0.5000 0.5000 0.5000
|
|
)Next minimum= 3.8779E-02 at reduced coord. 0.5000 0.5000 0.4667
|
|
Integrated= 1.8000E+01
|
|
x component of magnetization [el/Bohr^3]
|
|
) Maximum= 2.8455E-08 at reduced coord. 0.7667 0.2333 0.2333
|
|
)Next maximum= 2.8130E-08 at reduced coord. 0.8000 0.2000 0.2333
|
|
) Minimum= -2.8455E-08 at reduced coord. 0.2333 0.7667 0.7667
|
|
)Next minimum= -2.8130E-08 at reduced coord. 0.2000 0.8000 0.7667
|
|
Integrated= 0.0000E+00
|
|
y component of magnetization [el/Bohr^3]
|
|
) Maximum= 2.8455E-08 at reduced coord. 0.2333 0.7667 0.2333
|
|
)Next maximum= 2.8130E-08 at reduced coord. 0.2000 0.8000 0.2333
|
|
) Minimum= -2.8455E-08 at reduced coord. 0.7667 0.2333 0.7667
|
|
)Next minimum= -2.8130E-08 at reduced coord. 0.8000 0.2000 0.7667
|
|
Integrated= 0.0000E+00
|
|
z component of magnetization [el/Bohr^3]
|
|
) Maximum= 2.8455E-08 at reduced coord. 0.2333 0.2333 0.7667
|
|
)Next maximum= 2.8130E-08 at reduced coord. 0.2000 0.2333 0.8000
|
|
) Minimum= -2.8455E-08 at reduced coord. 0.7667 0.7667 0.2333
|
|
)Next minimum= -2.8130E-08 at reduced coord. 0.8000 0.7667 0.2000
|
|
Integrated= 0.0000E+00
|
|
Magnetization (absolute value) [el/Bohr^3]
|
|
) Maximum= 2.8455E-08 at reduced coord. 0.2333 0.7667 0.7667
|
|
)Next maximum= 2.8455E-08 at reduced coord. 0.7667 0.2333 0.7667
|
|
) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next minimum= 0.0000E+00 at reduced coord. 0.0333 0.0000 0.0000
|
|
Integrated= 1.3562E-06
|
|
Relative magnetization (=zeta, between -1 and 1)
|
|
) Maximum= 5.1355E-07 at reduced coord. 0.4000 0.4000 0.8000
|
|
)Next maximum= 5.1355E-07 at reduced coord. 0.6000 0.6000 0.6000
|
|
) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next minimum= 0.0000E+00 at reduced coord. 0.0333 0.0000 0.0000
|
|
|
|
--------------------------------------------------------------------------------
|
|
Components of total free energy (in Hartree) :
|
|
|
|
Kinetic energy = 1.16058533338362E+01
|
|
Hartree energy = 1.25557032008818E+01
|
|
XC energy = -1.05633710624599E+01
|
|
Ewald energy = -1.00371304865735E+02
|
|
PspCore energy = 1.00040676772558E+01
|
|
Loc. psp. energy= -4.17256812617225E+01
|
|
Spherical terms = 6.24929514534904E+00
|
|
>>>>> Internal E= -1.12245437832595E+02
|
|
|
|
>>>>>>>>> Etotal= -1.12245437832595E+02
|
|
|
|
"Double-counting" decomposition of free energy:
|
|
Band energy = 2.44011299321944E+00
|
|
Ewald energy = -1.00371304865735E+02
|
|
PspCore energy = 1.00040676772558E+01
|
|
Dble-C XC-energy= -9.27005207614799E+00
|
|
Spherical terms = -1.53640174158345E+01
|
|
>>>>> Internal E= -1.12561193687242E+02
|
|
|
|
>>>> Etotal (DC)= -1.12561193687242E+02
|
|
|
|
>Total energy in eV = -3.05435369539650E+03
|
|
>Total DC energy in eV = -3.06294584916336E+03
|
|
--------------------------------------------------------------------------------
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.94669118E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -2.94669118E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -2.94669118E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 8.6695E+01 GPa]
|
|
- sigma(1 1)= -8.66946330E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -8.66946330E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -8.66946330E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
- iomode1 0
|
|
- iomode2 1
|
|
acell 7.4000000000E+00 7.4000000000E+00 7.4000000000E+00 Bohr
|
|
amu 1.57250000E+02
|
|
bandpp1 1
|
|
bandpp2 11
|
|
densfor_pred1 2
|
|
densfor_pred2 6
|
|
dmatpuopt 1
|
|
dmftbandf1 0
|
|
dmftbandf2 40
|
|
dmftbandi1 0
|
|
dmftbandi2 9
|
|
dmft_iter1 0
|
|
dmft_iter2 2
|
|
dmft_mxsf1 3.0000000000E-01
|
|
dmft_mxsf2 7.0000000000E-01
|
|
dmft_nwli1 0
|
|
dmft_nwli2 200000
|
|
dmft_nwlo1 0
|
|
dmft_nwlo2 100
|
|
dmft_rslf1 0
|
|
dmft_rslf2 1
|
|
dmft_solv1 5
|
|
dmft_solv2 2
|
|
dmft_charge_prec1 1.0000000000E-06
|
|
dmft_charge_prec2 1.0000000000E-10
|
|
ecut 1.20000000E+01 Hartree
|
|
etotal1 -1.1265524026E+02
|
|
etotal2 -1.1256119369E+02
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart2 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
|
|
- fftalg 112
|
|
f4of2_sla 0.00000000E+00
|
|
f6of2_sla 0.00000000E+00
|
|
getwfk -1
|
|
ixc 7
|
|
jdtset 1 2
|
|
kpt -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
kptopt 4
|
|
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
|
|
kptrlen 1.48000000E+01
|
|
lpawu 3
|
|
P mkmem1 1
|
|
P mkmem2 2
|
|
natom 1
|
|
nband 44
|
|
nbdbuf 2
|
|
ndtset 2
|
|
ngfft 18 18 18
|
|
ngfftdg 30 30 30
|
|
nkpt 2
|
|
- npband1 1
|
|
- npband2 4
|
|
nspden 4
|
|
nspinor 2
|
|
nstep1 30
|
|
nstep2 1
|
|
nsym 24
|
|
ntypat 1
|
|
occ1 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.999999 0.999999 0.992893 0.992893
|
|
0.946006 0.946006 0.908906 0.908906 0.661806 0.661806
|
|
0.247748 0.247748 0.112824 0.112824 0.101331 0.101331
|
|
0.000455 0.000455 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 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 0.999982 0.999982 0.992463 0.992463
|
|
0.972696 0.972696 0.859191 0.859191 0.643185 0.643185
|
|
0.306660 0.306660 0.272521 0.272521 0.037398 0.037398
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 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 0.984062 0.984062 0.894516 0.894516
|
|
0.856938 0.856938 0.855423 0.855423 0.582649 0.582649
|
|
0.234890 0.234890 0.160663 0.160663 0.242324 0.242324
|
|
0.395550 0.395550 0.002735 0.002735 0.002140 0.002140
|
|
0.000068 0.000068 0.000257 0.000257 0.000116 0.000116
|
|
0.000189 0.000189 0.000130 0.000130 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.953491 0.953491 0.824175 0.824175
|
|
0.927447 0.927447 0.876753 0.876753 0.225149 0.225149
|
|
0.190376 0.190376 0.140587 0.140587 0.206319 0.206319
|
|
0.004842 0.004842 0.004373 0.004373 0.005410 0.005410
|
|
0.000901 0.000901 0.001252 0.001252 0.000705 0.000705
|
|
0.000187 0.000187 0.000090 0.000090 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occopt 3
|
|
optforces1 2
|
|
optforces2 0
|
|
- paral_atom 0
|
|
paral_kgb1 0
|
|
paral_kgb2 1
|
|
pawcpxocc 2
|
|
pawecutdg 4.00000000E+01 Hartree
|
|
pawprtvol 3
|
|
pawspnorb 1
|
|
prtvol 4
|
|
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 209
|
|
strten1 -1.4517377663E-03 -1.4517377663E-03 -1.4517377663E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 -2.9466911776E-03 -2.9466911776E-03 -2.9466911776E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
|
|
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
|
|
1 0 0 1 -1 0 1 0 -1 0 1 -1 -1 1 0 0 1 0
|
|
-1 0 0 0 0 -1 0 -1 0 0 -1 1 0 0 1 -1 0 1
|
|
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
|
|
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
|
|
-1 0 1 0 -1 1 0 0 1 0 1 0 0 1 -1 -1 1 0
|
|
1 0 -1 1 0 0 1 -1 0 0 -1 0 -1 0 0 0 0 -1
|
|
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
|
|
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
|
|
0 0 -1 0 -1 0 -1 0 0 -1 1 0 0 1 0 0 1 -1
|
|
0 0 1 -1 0 1 0 -1 1 1 -1 0 1 0 -1 1 0 0
|
|
tolvrs 1.00000000E-07
|
|
tsmear 7.00000000E-03 Hartree
|
|
typat 1
|
|
upawu1 0.00000000E+00 Hartree
|
|
upawu2 2.20000000E-01 Hartree
|
|
usedmft1 0
|
|
usedmft2 1
|
|
usepawu1 1
|
|
usepawu2 10
|
|
useylm 1
|
|
wfoptalg1 10
|
|
wfoptalg2 114
|
|
wtk 0.75000 0.25000
|
|
znucl 64.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- 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] 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/about/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex : see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
|
|
- [6] ABINIT : First-principles approach of materials and nanosystem properties.
|
|
- Computer Phys. Comm. 180, 2582-2615 (2009).
|
|
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
|
|
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
|
|
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
|
|
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
|
|
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
|
|
- Comment : the third generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/about/ABINIT_CPC_v10.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex : see https://docs.abinit.org/theory/bibliography/#gonze2009
|
|
-
|
|
- [7] A brief introduction to the ABINIT software package.
|
|
- Z. Kristallogr. 220, 558-562 (2005).
|
|
- X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet,
|
|
- M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval,
|
|
- L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan.
|
|
- Comment : the second generic paper describing the ABINIT project. Note that this paper
|
|
- should be cited especially if you are using the GW part of ABINIT, as several authors
|
|
- of this part are not in the list of authors of the first or third paper.
|
|
- The .pdf of the latter paper is available at https://www.abinit.org/about/zfk_0505-06_558-562.pdf.
|
|
- Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag,
|
|
- the licence allows the authors to put it on the Web).
|
|
- DOI and bibtex : see https://docs.abinit.org/theory/bibliography/#gonze2005
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 43.5 wall= 44.2
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 4 WARNINGs and 2 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 174.4 wall= 176.7
|