mirror of https://github.com/abinit/abinit.git
1814 lines
142 KiB
Plaintext
1814 lines
142 KiB
Plaintext
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.Version 10.1.4.5 of ABINIT, released Sep 2024.
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.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ABINIT comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Fri 13 Sep 2024.
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- ( at 19h11 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v6_t46/t46.abi
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- output file -> t46.abo
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- root for input files -> t46i
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- root for output files -> t46o
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DATASET 1 : space group R-3 m (#166); Bravais hR (rhombohedral)
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================================================================================
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Values of the parameters that define the memory need for DATASET 1.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
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lnmax = 6 mgfft = 32 mpssoang = 3 mqgrid = 3001
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natom = 4 nloc_mem = 2 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 12 n1xccc = 1 ntypat = 2
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occopt = 3 xclevel = 1
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- mband = 30 mffmem = 1 mkmem = 1
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mpw = 264 nfft = 8192 nkpt = 1
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 48 nfftf = 27648
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================================================================================
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P This job should need less than 13.521 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.244 Mbytes ; DEN or POT disk file : 0.424 Mbytes.
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================================================================================
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DATASET 2 : space group R-3 m (#166); Bravais hR (rhombohedral)
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================================================================================
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Values of the parameters that define the memory need for DATASET 2.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
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lnmax = 6 mgfft = 32 mpssoang = 3 mqgrid = 3001
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natom = 4 nloc_mem = 2 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 12 n1xccc = 1 ntypat = 2
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occopt = 3 xclevel = 1
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- mband = 30 mffmem = 1 mkmem = 1
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mpw = 264 nfft = 8192 nkpt = 1
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 48 nfftf = 27648
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================================================================================
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P This job should need less than 13.521 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.244 Mbytes ; DEN or POT disk file : 0.424 Mbytes.
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================================================================================
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--------------------------------------------------------------------------------
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------------- Echo of variables that govern the present computation ------------
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--------------------------------------------------------------------------------
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-
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- outvars: echo of selected default values
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- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
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-
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- outvars: echo of global parameters not present in the input file
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- max_nthreads = 0
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-
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-outvars: echo values of preprocessed input variables --------
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acell 7.9270000000E+00 7.9270000000E+00 7.9270000000E+00 Bohr
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amu 5.86900000E+01 1.59994000E+01
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dmatpuopt 1
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dmftbandf1 0
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dmftbandf2 30
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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_nwli1 0
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dmft_nwli2 20000
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dmft_nwlo1 0
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dmft_nwlo2 32
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dmft_occnd_imag1 1
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dmft_occnd_imag2 0
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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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ecut 8.00000000E+00 Hartree
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- fftalg 112
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getwfk -1
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istwfk 1
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ixc 7
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jdtset 1 2
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kpt 5.00000000E-01 5.00000000E-01 5.00000000E-01
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kptrlatt 1 0 0 0 1 0 0 0 1
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kptrlen 5.60523545E+00
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lpawu 2 -1
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P mkmem 1
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natom 4
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nband 30
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ndtset 2
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ngfft 16 16 32
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ngfftdg 24 24 48
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nkpt 1
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nline1 4
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nline2 10
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nnsclo1 0
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nnsclo2 5
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nspden 2
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nsppol 2
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nstep1 100
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nstep2 2
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nsym 12
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ntypat 2
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occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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0.000000 0.000000 0.000000 0.000000 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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pawecutdg 2.00000000E+01 Hartree
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pawprtvol -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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1.0000000000E+00 1.0000000000E+00 0.0000000000E+00
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shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
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spgroup 166
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spinat 0.0000000000E+00 0.0000000000E+00 8.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 -7.9900000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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0 -1 0 1 -1 0 0 -2 1 0 1 0 -1 1 0 0 2 -1
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1 -1 0 0 -1 0 0 -2 1 -1 1 0 0 1 0 0 2 -1
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-1 1 0 -1 0 0 -2 0 1 1 -1 0 1 0 0 2 0 -1
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-1 0 0 -1 1 0 -2 0 1 1 0 0 1 -1 0 2 0 -1
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tolvrs 1.00000000E-08
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tsmear 3.67500000E-03 Hartree
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typat 1 1 2 2
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upawu1 0.00000000E+00 0.00000000E+00 Hartree
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upawu2 3.00000000E-01 0.00000000E+00 Hartree
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usedmft1 0
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usedmft2 1
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usepawu1 1
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usepawu2 10
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useylm 1
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xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.0973938662E+00 2.0973938662E+00 -9.5376629560E-34
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2.0973938662E+00 2.0973938662E+00 2.0973938662E+00
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4.1947877325E+00 4.1947877325E+00 2.0973938662E+00
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xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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3.9635000000E+00 3.9635000000E+00 -1.8023570935E-33
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3.9635000000E+00 3.9635000000E+00 3.9635000000E+00
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7.9270000000E+00 7.9270000000E+00 3.9635000000E+00
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xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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-1.9935406297E-17 1.9935406297E-17 5.0000000000E-01
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5.0000000000E-01 5.0000000000E-01 2.5000000000E-01
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5.0000000000E-01 5.0000000000E-01 7.5000000000E-01
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znucl 28.00000 8.00000
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================================================================================
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chkinp: Checking input parameters for consistency, jdtset= 1.
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chkinp: Checking input parameters for consistency, jdtset= 2.
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================================================================================
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== DATASET 1 ==================================================================
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- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
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--- !DatasetInfo
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iteration_state: {dtset: 1, }
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dimensions: {natom: 4, nkpt: 1, mband: 30, nsppol: 2, nspinor: 1, nspden: 2, mpw: 264, }
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cutoff_energies: {ecut: 8.0, pawecutdg: 20.0, }
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electrons: {nelect: 4.80000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 3.67500000E-03, }
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meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
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...
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Exchange-correlation functional for the present dataset will be:
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LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
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Citation for XC functional:
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J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 0.0000000 3.9635000 3.9635000 G(1)= -0.1261511 0.1261511 0.1261511
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R(2)= 3.9635000 0.0000000 3.9635000 G(2)= 0.1261511 -0.1261511 0.1261511
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R(3)= 7.9270000 7.9270000 0.0000000 G(3)= 0.0630756 0.0630756 -0.0630756
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Unit cell volume ucvol= 2.4905575E+02 bohr^3
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Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
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Coarse grid specifications (used for wave-functions):
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 32
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ecut(hartree)= 8.000 => boxcut(ratio)= 2.24190
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getcut : COMMENT -
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Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
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is sufficient for exact treatment of convolution.
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Such a large boxcut is a waste : you could raise ecut
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e.g. ecut= 10.052220 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= 24 24 48
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ecut(hartree)= 20.000 => boxcut(ratio)= 2.12685
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--- Pseudopotential description ------------------------------------------------
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- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/28ni.paw
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/28ni.paw
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- Paw atomic data for element Ni - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.0.5
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- 28.00000 18.00000 20061204 znucl, zion, pspdat
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7 7 2 0 350 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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Pseudopotential format is: paw3
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basis_size (lnmax)= 5 (lmn_size= 13), orbitals= 0 0 1 1 2
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Spheres core radius: rc_sph= 2.30000000
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3 radial meshes are used:
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- mesh 1: r(i)=AA*exp(BB*(i-2)), size= 350 , AA= 0.11804E-04 BB= 0.35000E-01
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- mesh 2: r(i)=step*(i-1), size= 921 , step= 0.25000E-02
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- mesh 3: r(i)=AA*exp(BB*(i-2)), size= 391 , AA= 0.11804E-04 BB= 0.35000E-01
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Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
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Radius for shape functions = sphere core radius
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Radial grid used for partial waves is grid 1
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Radial grid used for projectors is grid 2
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Radial grid used for (t)core density is grid 1
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Radial grid used for Vloc is grid 3
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Compensation charge density is taken into account in XC energy/potential
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pspatm: atomic psp has been read and splines computed
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- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/8o.2.paw
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/8o.2.paw
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- Paw atomic data extracted from US-psp (D.Vanderbilt): Oxygen
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- 8.00000 6.00000 20050722 znucl, zion, pspdat
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7 11 2 0 489 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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Pseudopotential format is: paw3
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basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
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Spheres core radius: rc_sph= 1.21105161
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4 radial meshes are used:
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- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 489 , AA= 0.30984E-03 BB= 0.16949E-01
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- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 548 , AA= 0.30984E-03 BB= 0.16949E-01
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- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 509 , AA= 0.30984E-03 BB= 0.16949E-01
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- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 613 , AA= 0.30984E-03 BB= 0.16949E-01
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Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
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Radius for shape functions = sphere core radius
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Radial grid used for partial waves is grid 1
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Radial grid used for projectors is grid 2
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Radial grid used for (t)core density is grid 3
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Radial grid used for Vloc is grid 4
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Compensation charge density is taken into account in XC energy/potential
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pspatm: atomic psp has been read and splines computed
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5.32753584E+03 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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P newkpt: treating 30 bands with npw= 264 for ikpt= 1 by node 0
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P newkpt: treating 30 bands with npw= 264 for ikpt= 1 by node 0
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_setup2: Arith. and geom. avg. npw (full set) are 264.000 264.000
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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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--- !BeginCycle
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iteration_state: {dtset: 1, }
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solver: {iscf: 17, nstep: 100, nline: 4, wfoptalg: 10, }
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tolerances: {tolvrs: 1.00E-08, }
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...
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iter Etot(hartree) deltaE(h) residm nres2 magn
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ETOT 1 -403.69227901704 -4.04E+02 2.17E+00 7.73E+02 0.082
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ETOT 2 -389.82701793943 1.39E+01 1.74E-01 1.32E+03 0.000
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ETOT 3 -376.83428664677 1.30E+01 8.95E-02 5.16E+02 0.049
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ETOT 4 -370.89149751185 5.94E+00 6.09E-02 1.13E+02 0.230
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ETOT 5 -370.79877361348 9.27E-02 7.31E-02 3.34E+01 1.006
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ETOT 6 -371.27215958377 -4.73E-01 1.64E-01 9.60E+01 0.036
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ETOT 7 -370.69160944379 5.81E-01 9.60E-02 5.62E+01 2.576
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ETOT 8 -370.56511681815 1.26E-01 7.42E-03 2.58E+00 0.017
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ETOT 9 -370.61526852496 -5.02E-02 4.09E-03 4.98E+00 0.255
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ETOT 10 -370.68617078387 -7.09E-02 1.94E-03 4.76E+01 2.369
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ETOT 11 -370.62533302037 6.08E-02 1.05E-02 1.56E+00 0.066
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ETOT 12 -370.62076796871 4.57E-03 7.87E-04 1.34E-01 0.027
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ETOT 13 -370.62408949238 -3.32E-03 5.84E-05 1.80E-02 0.008
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ETOT 14 -370.62440109956 -3.12E-04 5.93E-06 2.55E-03 0.002
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ETOT 15 -370.62439815202 2.95E-06 3.06E-06 1.43E-03 0.001
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ETOT 16 -370.62439732216 8.30E-07 6.97E-07 7.02E-04 0.000
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ETOT 17 -370.62439486042 2.46E-06 4.62E-08 3.23E-04 0.000
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ETOT 18 -370.62439476720 9.32E-08 1.68E-09 3.04E-04 0.000
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ETOT 19 -370.62439328788 1.48E-06 2.62E-07 2.62E-05 0.001
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ETOT 20 -370.62439360577 -3.18E-07 6.18E-09 2.80E-05 0.000
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ETOT 21 -370.62439364437 -3.86E-08 1.00E-08 2.11E-05 0.000
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ETOT 22 -370.62439357370 7.07E-08 6.87E-09 1.09E-06 0.000
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ETOT 23 -370.62439357191 1.79E-09 8.61E-10 1.13E-07 0.000
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ETOT 24 -370.62439357207 -1.67E-10 4.83E-11 1.51E-08 0.000
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ETOT 25 -370.62439357210 -3.08E-11 8.48E-12 1.91E-09 0.000
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At SCF step 25 nres2 = 1.91E-09 < tolvrs= 1.00E-08 =>converged.
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= 2.64346380E-02 sigma(3 2)= 5.02995390E-04
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sigma(2 2)= 2.64346380E-02 sigma(3 1)= 5.02995390E-04
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sigma(3 3)= 2.64346380E-02 sigma(2 1)= -5.02995390E-04
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--- !ResultsGS
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iteration_state: {dtset: 1, }
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comment : Summary of ground state results
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lattice_vectors:
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- [ 0.0000000, 3.9635000, 3.9635000, ]
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- [ 3.9635000, 0.0000000, 3.9635000, ]
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- [ 7.9270000, 7.9270000, 0.0000000, ]
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lattice_lengths: [ 5.60524, 5.60524, 11.21047, ]
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lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
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lattice_volume: 2.4905575E+02
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convergence: {deltae: -3.081E-11, res2: 1.906E-09, residm: 8.484E-12, diffor: null, }
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etotal : -3.70624394E+02
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entropy : 0.00000000E+00
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fermie : 1.84815447E-01
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cartesian_stress_tensor: # hartree/bohr^3
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- [ 2.64346380E-02, -5.02995390E-04, 5.02995390E-04, ]
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- [ -5.02995390E-04, 2.64346380E-02, 5.02995390E-04, ]
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- [ 5.02995390E-04, 5.02995390E-04, 2.64346380E-02, ]
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pressure_GPa: -7.7773E+02
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xred :
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- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
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- [ -1.9935E-17, 1.9935E-17, 5.0000E-01, Ni]
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- [ 5.0000E-01, 5.0000E-01, 2.5000E-01, O]
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- [ 5.0000E-01, 5.0000E-01, 7.5000E-01, O]
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cartesian_forces: # hartree/bohr
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- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
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- [ 2.65375184E-31, 2.65375184E-31, -2.65375184E-31, ]
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- [ -9.79058950E-07, -9.79058950E-07, 9.79058950E-07, ]
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- [ 9.79058950E-07, 9.79058950E-07, -9.79058950E-07, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 1.69577984E-06, mean: 8.47889922E-07, }
|
|
...
|
|
|
|
Integrated electronic and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.30000 9.105952 7.942360 17.048311 1.163592
|
|
2 2.30000 7.942358 9.105951 17.048309 -1.163593
|
|
3 1.21105 1.748322 1.748322 3.496644 -0.000001
|
|
4 1.21105 1.748322 1.748322 3.496644 -0.000001
|
|
---------------------------------------------------------------------
|
|
Sum: 20.544953 20.544956 41.089909 -0.000003
|
|
Total magnetization (from the atomic spheres): -0.000003
|
|
Total magnetization (exact up - dn): -0.000002
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 21.819316441923590
|
|
Compensation charge over fine fft grid = 21.819491076494600
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
-2.96121 -0.98976 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 -0.00021 0.00000 -0.00021 0.00000
|
|
-0.98976 -0.57522 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00008 0.00000 -0.00008 0.00000
|
|
0.00000 0.00000 -2.41082 -0.00020 0.00020 -0.54152 -0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00020 -2.41082 -0.00020 -0.00007 -0.54152 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00020 -0.00020 -2.41082 0.00007 -0.00007 -0.54152 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.54152 -0.00007 0.00007 -0.32655 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00007 -0.54152 -0.00007 -0.00002 -0.32655 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00007 -0.00007 -0.54152 0.00002 -0.00002 -0.32655 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00021 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.46378 -0.00005 -0.00021 -0.00005 0.00000
|
|
-0.00021 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.46378 -0.00011 0.00005 0.00018
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 -0.00011 -0.48307 -0.00011 0.00000
|
|
-0.00021 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 -0.00011 -0.46378 -0.00018
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 0.00000 -0.00018 -0.48307
|
|
max. value= 2.96E+00, min. value= 0.00E+00
|
|
Atom # 1 - Spin component 2
|
|
-2.93493 -0.97877 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 -0.00019 0.00000 -0.00019 0.00000
|
|
-0.97877 -0.57514 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00008 0.00000 -0.00008 0.00000
|
|
0.00000 0.00000 -2.37524 -0.00019 0.00019 -0.53145 -0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00019 -2.37524 -0.00019 -0.00007 -0.53145 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00019 -0.00019 -2.37524 0.00007 -0.00007 -0.53145 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.53145 -0.00007 0.00007 -0.32493 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00007 -0.53145 -0.00007 -0.00002 -0.32493 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00007 -0.00007 -0.53145 0.00002 -0.00002 -0.32493 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00019 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.44244 -0.00020 -0.00007 -0.00020 0.00000
|
|
-0.00019 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 -0.44244 -0.00003 0.00020 0.00006
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00003 -0.43538 -0.00003 0.00000
|
|
-0.00019 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 0.00020 -0.00003 -0.44244 -0.00006
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 -0.00006 -0.43538
|
|
max. value= 2.93E+00, min. value= 0.00E+00
|
|
Atom # 2 - Spin component 1
|
|
-2.93493 -0.97877 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 -0.00019 0.00000 -0.00019 0.00000
|
|
-0.97877 -0.57514 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00008 0.00000 -0.00008 0.00000
|
|
0.00000 0.00000 -2.37524 -0.00019 0.00019 -0.53145 -0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00019 -2.37524 -0.00019 -0.00007 -0.53145 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00019 -0.00019 -2.37524 0.00007 -0.00007 -0.53145 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.53145 -0.00007 0.00007 -0.32493 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00007 -0.53145 -0.00007 -0.00002 -0.32493 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00007 -0.00007 -0.53145 0.00002 -0.00002 -0.32493 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00019 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.44244 -0.00020 -0.00007 -0.00020 0.00000
|
|
-0.00019 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 -0.44244 -0.00003 0.00020 0.00006
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00003 -0.43538 -0.00003 0.00000
|
|
-0.00019 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 0.00020 -0.00003 -0.44244 -0.00006
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 -0.00006 -0.43538
|
|
max. value= 2.93E+00, min. value= 0.00E+00
|
|
Atom # 2 - Spin component 2
|
|
-2.96121 -0.98976 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 -0.00021 0.00000 -0.00021 0.00000
|
|
-0.98976 -0.57522 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00008 0.00000 -0.00008 0.00000
|
|
0.00000 0.00000 -2.41082 -0.00020 0.00020 -0.54152 -0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00020 -2.41082 -0.00020 -0.00007 -0.54152 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00020 -0.00020 -2.41082 0.00007 -0.00007 -0.54152 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.54152 -0.00007 0.00007 -0.32655 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00007 -0.54152 -0.00007 -0.00002 -0.32655 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00007 -0.00007 -0.54152 0.00002 -0.00002 -0.32655 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00021 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.46378 -0.00005 -0.00021 -0.00005 0.00000
|
|
-0.00021 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.46378 -0.00011 0.00005 0.00018
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 -0.00011 -0.48307 -0.00011 0.00000
|
|
-0.00021 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 -0.00011 -0.46378 -0.00018
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 0.00000 -0.00018 -0.48307
|
|
max. value= 2.96E+00, min. value= 0.00E+00
|
|
Atom # 3 - Spin component 1
|
|
0.65237 1.09920 -0.00043 0.00043 -0.00043 -0.00068 0.00068 -0.00068 -0.00004 0.00004 0.00000 0.00004 0.00000 -0.00004 0.00004 0.00000 0.00004 0.00000
|
|
1.09920 1.84902 -0.00070 0.00070 -0.00070 -0.00110 0.00110 -0.00110 -0.00006 0.00006 0.00000 0.00006 0.00000 -0.00006 0.00006 0.00000 0.00006 0.00000
|
|
-0.00043 -0.00070 -0.32548 -0.00007 0.00007 -0.37910 -0.00010 0.00010 0.00020 -0.00020 -0.00010 0.00000 -0.00016 0.00021 -0.00021 -0.00010 0.00000 -0.00018
|
|
0.00043 0.00070 -0.00007 -0.32548 -0.00007 -0.00010 -0.37910 -0.00010 0.00000 0.00020 -0.00019 0.00020 0.00000 0.00000 0.00021 -0.00020 0.00021 0.00000
|
|
-0.00043 -0.00070 0.00007 -0.00007 -0.32548 0.00010 -0.00010 -0.37910 0.00020 0.00000 -0.00010 -0.00020 0.00016 0.00021 0.00000 -0.00010 -0.00021 0.00018
|
|
-0.00068 -0.00110 -0.37910 -0.00010 0.00010 -0.41005 -0.00013 0.00013 0.00029 -0.00029 -0.00014 0.00000 -0.00024 0.00031 -0.00031 -0.00015 0.00000 -0.00026
|
|
0.00068 0.00110 -0.00010 -0.37910 -0.00010 -0.00013 -0.41005 -0.00013 0.00000 0.00029 -0.00028 0.00029 0.00000 0.00000 0.00031 -0.00030 0.00031 0.00000
|
|
-0.00068 -0.00110 0.00010 -0.00010 -0.37910 0.00013 -0.00013 -0.41005 0.00029 0.00000 -0.00014 -0.00029 0.00024 0.00031 0.00000 -0.00015 -0.00031 0.00026
|
|
-0.00004 -0.00006 0.00020 0.00000 0.00020 0.00029 0.00000 0.00029 -0.01864 -0.00001 -0.00001 -0.00001 0.00000 -0.01741 -0.00001 -0.00001 -0.00001 0.00000
|
|
0.00004 0.00006 -0.00020 0.00020 0.00000 -0.00029 0.00029 0.00000 -0.00001 -0.01864 -0.00001 0.00001 0.00001 -0.00001 -0.01741 -0.00001 0.00001 0.00001
|
|
0.00000 0.00000 -0.00010 -0.00019 -0.00010 -0.00014 -0.00028 -0.00014 -0.00001 -0.00001 -0.01867 -0.00001 0.00000 -0.00001 -0.00001 -0.01744 -0.00001 0.00000
|
|
0.00004 0.00006 0.00000 0.00020 -0.00020 0.00000 0.00029 -0.00029 -0.00001 0.00001 -0.00001 -0.01864 -0.00001 -0.00001 0.00001 -0.00001 -0.01741 -0.00001
|
|
0.00000 0.00000 -0.00016 0.00000 0.00016 -0.00024 0.00000 0.00024 0.00000 0.00001 0.00000 -0.00001 -0.01867 0.00000 0.00001 0.00000 -0.00001 -0.01744
|
|
-0.00004 -0.00006 0.00021 0.00000 0.00021 0.00031 0.00000 0.00031 -0.01741 -0.00001 -0.00001 -0.00001 0.00000 -0.01589 -0.00001 -0.00001 -0.00001 0.00000
|
|
0.00004 0.00006 -0.00021 0.00021 0.00000 -0.00031 0.00031 0.00000 -0.00001 -0.01741 -0.00001 0.00001 0.00001 -0.00001 -0.01589 -0.00001 0.00001 0.00001
|
|
0.00000 0.00000 -0.00010 -0.00020 -0.00010 -0.00015 -0.00030 -0.00015 -0.00001 -0.00001 -0.01744 -0.00001 0.00000 -0.00001 -0.00001 -0.01592 -0.00001 0.00000
|
|
0.00004 0.00006 0.00000 0.00021 -0.00021 0.00000 0.00031 -0.00031 -0.00001 0.00001 -0.00001 -0.01741 -0.00001 -0.00001 0.00001 -0.00001 -0.01589 -0.00001
|
|
0.00000 0.00000 -0.00018 0.00000 0.00018 -0.00026 0.00000 0.00026 0.00000 0.00001 0.00000 -0.00001 -0.01744 0.00000 0.00001 0.00000 -0.00001 -0.01592
|
|
max. value= 1.85E+00, min. value= 0.00E+00
|
|
Atom # 3 - Spin component 2
|
|
0.65237 1.09920 0.00043 -0.00043 0.00043 0.00068 -0.00068 0.00068 -0.00004 0.00004 0.00000 0.00004 0.00000 -0.00004 0.00004 0.00000 0.00004 0.00000
|
|
1.09920 1.84902 0.00070 -0.00070 0.00070 0.00110 -0.00110 0.00110 -0.00006 0.00006 0.00000 0.00006 0.00000 -0.00006 0.00006 0.00000 0.00006 0.00000
|
|
0.00043 0.00070 -0.32548 -0.00007 0.00007 -0.37910 -0.00010 0.00010 -0.00020 0.00020 0.00010 -0.00000 0.00016 -0.00021 0.00021 0.00010 -0.00000 0.00018
|
|
-0.00043 -0.00070 -0.00007 -0.32548 -0.00007 -0.00010 -0.37910 -0.00010 -0.00000 -0.00020 0.00019 -0.00020 0.00000 -0.00000 -0.00021 0.00020 -0.00021 0.00000
|
|
0.00043 0.00070 0.00007 -0.00007 -0.32548 0.00010 -0.00010 -0.37910 -0.00020 -0.00000 0.00010 0.00020 -0.00016 -0.00021 -0.00000 0.00010 0.00021 -0.00018
|
|
0.00068 0.00110 -0.37910 -0.00010 0.00010 -0.41005 -0.00013 0.00013 -0.00029 0.00029 0.00014 -0.00000 0.00024 -0.00031 0.00031 0.00015 -0.00000 0.00026
|
|
-0.00068 -0.00110 -0.00010 -0.37910 -0.00010 -0.00013 -0.41005 -0.00013 -0.00000 -0.00029 0.00028 -0.00029 0.00000 -0.00000 -0.00031 0.00030 -0.00031 0.00000
|
|
0.00068 0.00110 0.00010 -0.00010 -0.37910 0.00013 -0.00013 -0.41005 -0.00029 -0.00000 0.00014 0.00029 -0.00024 -0.00031 -0.00000 0.00015 0.00031 -0.00026
|
|
-0.00004 -0.00006 -0.00020 -0.00000 -0.00020 -0.00029 -0.00000 -0.00029 -0.01864 -0.00001 -0.00001 -0.00001 0.00000 -0.01741 -0.00001 -0.00001 -0.00001 0.00000
|
|
0.00004 0.00006 0.00020 -0.00020 -0.00000 0.00029 -0.00029 -0.00000 -0.00001 -0.01864 -0.00001 0.00001 0.00001 -0.00001 -0.01741 -0.00001 0.00001 0.00001
|
|
0.00000 0.00000 0.00010 0.00019 0.00010 0.00014 0.00028 0.00014 -0.00001 -0.00001 -0.01867 -0.00001 0.00000 -0.00001 -0.00001 -0.01744 -0.00001 0.00000
|
|
0.00004 0.00006 -0.00000 -0.00020 0.00020 -0.00000 -0.00029 0.00029 -0.00001 0.00001 -0.00001 -0.01864 -0.00001 -0.00001 0.00001 -0.00001 -0.01741 -0.00001
|
|
0.00000 0.00000 0.00016 0.00000 -0.00016 0.00024 0.00000 -0.00024 0.00000 0.00001 0.00000 -0.00001 -0.01867 0.00000 0.00001 0.00000 -0.00001 -0.01744
|
|
-0.00004 -0.00006 -0.00021 -0.00000 -0.00021 -0.00031 -0.00000 -0.00031 -0.01741 -0.00001 -0.00001 -0.00001 0.00000 -0.01589 -0.00001 -0.00001 -0.00001 0.00000
|
|
0.00004 0.00006 0.00021 -0.00021 -0.00000 0.00031 -0.00031 -0.00000 -0.00001 -0.01741 -0.00001 0.00001 0.00001 -0.00001 -0.01589 -0.00001 0.00001 0.00001
|
|
0.00000 0.00000 0.00010 0.00020 0.00010 0.00015 0.00030 0.00015 -0.00001 -0.00001 -0.01744 -0.00001 0.00000 -0.00001 -0.00001 -0.01592 -0.00001 0.00000
|
|
0.00004 0.00006 -0.00000 -0.00021 0.00021 -0.00000 -0.00031 0.00031 -0.00001 0.00001 -0.00001 -0.01741 -0.00001 -0.00001 0.00001 -0.00001 -0.01589 -0.00001
|
|
0.00000 0.00000 0.00018 0.00000 -0.00018 0.00026 0.00000 -0.00026 0.00000 0.00001 0.00000 -0.00001 -0.01744 0.00000 0.00001 0.00000 -0.00001 -0.01592
|
|
max. value= 1.85E+00, min. value= 0.00E+00
|
|
Atom # 4 - Spin component 1
|
|
0.65237 1.09920 0.00043 -0.00043 0.00043 0.00068 -0.00068 0.00068 -0.00004 0.00004 0.00000 0.00004 0.00000 -0.00004 0.00004 0.00000 0.00004 0.00000
|
|
1.09920 1.84902 0.00070 -0.00070 0.00070 0.00110 -0.00110 0.00110 -0.00006 0.00006 0.00000 0.00006 0.00000 -0.00006 0.00006 0.00000 0.00006 0.00000
|
|
0.00043 0.00070 -0.32548 -0.00007 0.00007 -0.37910 -0.00010 0.00010 -0.00020 0.00020 0.00010 -0.00000 0.00016 -0.00021 0.00021 0.00010 -0.00000 0.00018
|
|
-0.00043 -0.00070 -0.00007 -0.32548 -0.00007 -0.00010 -0.37910 -0.00010 -0.00000 -0.00020 0.00019 -0.00020 0.00000 -0.00000 -0.00021 0.00020 -0.00021 0.00000
|
|
0.00043 0.00070 0.00007 -0.00007 -0.32548 0.00010 -0.00010 -0.37910 -0.00020 -0.00000 0.00010 0.00020 -0.00016 -0.00021 -0.00000 0.00010 0.00021 -0.00018
|
|
0.00068 0.00110 -0.37910 -0.00010 0.00010 -0.41005 -0.00013 0.00013 -0.00029 0.00029 0.00014 -0.00000 0.00024 -0.00031 0.00031 0.00015 -0.00000 0.00026
|
|
-0.00068 -0.00110 -0.00010 -0.37910 -0.00010 -0.00013 -0.41005 -0.00013 -0.00000 -0.00029 0.00028 -0.00029 0.00000 -0.00000 -0.00031 0.00030 -0.00031 0.00000
|
|
0.00068 0.00110 0.00010 -0.00010 -0.37910 0.00013 -0.00013 -0.41005 -0.00029 -0.00000 0.00014 0.00029 -0.00024 -0.00031 -0.00000 0.00015 0.00031 -0.00026
|
|
-0.00004 -0.00006 -0.00020 -0.00000 -0.00020 -0.00029 -0.00000 -0.00029 -0.01864 -0.00001 -0.00001 -0.00001 0.00000 -0.01741 -0.00001 -0.00001 -0.00001 0.00000
|
|
0.00004 0.00006 0.00020 -0.00020 -0.00000 0.00029 -0.00029 -0.00000 -0.00001 -0.01864 -0.00001 0.00001 0.00001 -0.00001 -0.01741 -0.00001 0.00001 0.00001
|
|
0.00000 0.00000 0.00010 0.00019 0.00010 0.00014 0.00028 0.00014 -0.00001 -0.00001 -0.01867 -0.00001 0.00000 -0.00001 -0.00001 -0.01744 -0.00001 0.00000
|
|
0.00004 0.00006 -0.00000 -0.00020 0.00020 -0.00000 -0.00029 0.00029 -0.00001 0.00001 -0.00001 -0.01864 -0.00001 -0.00001 0.00001 -0.00001 -0.01741 -0.00001
|
|
0.00000 0.00000 0.00016 0.00000 -0.00016 0.00024 0.00000 -0.00024 0.00000 0.00001 0.00000 -0.00001 -0.01867 0.00000 0.00001 0.00000 -0.00001 -0.01744
|
|
-0.00004 -0.00006 -0.00021 -0.00000 -0.00021 -0.00031 -0.00000 -0.00031 -0.01741 -0.00001 -0.00001 -0.00001 0.00000 -0.01589 -0.00001 -0.00001 -0.00001 0.00000
|
|
0.00004 0.00006 0.00021 -0.00021 -0.00000 0.00031 -0.00031 -0.00000 -0.00001 -0.01741 -0.00001 0.00001 0.00001 -0.00001 -0.01589 -0.00001 0.00001 0.00001
|
|
0.00000 0.00000 0.00010 0.00020 0.00010 0.00015 0.00030 0.00015 -0.00001 -0.00001 -0.01744 -0.00001 0.00000 -0.00001 -0.00001 -0.01592 -0.00001 0.00000
|
|
0.00004 0.00006 -0.00000 -0.00021 0.00021 -0.00000 -0.00031 0.00031 -0.00001 0.00001 -0.00001 -0.01741 -0.00001 -0.00001 0.00001 -0.00001 -0.01589 -0.00001
|
|
0.00000 0.00000 0.00018 0.00000 -0.00018 0.00026 0.00000 -0.00026 0.00000 0.00001 0.00000 -0.00001 -0.01744 0.00000 0.00001 0.00000 -0.00001 -0.01592
|
|
max. value= 1.85E+00, min. value= 0.00E+00
|
|
Atom # 4 - Spin component 2
|
|
0.65237 1.09920 -0.00043 0.00043 -0.00043 -0.00068 0.00068 -0.00068 -0.00004 0.00004 0.00000 0.00004 0.00000 -0.00004 0.00004 0.00000 0.00004 0.00000
|
|
1.09920 1.84902 -0.00070 0.00070 -0.00070 -0.00110 0.00110 -0.00110 -0.00006 0.00006 0.00000 0.00006 0.00000 -0.00006 0.00006 0.00000 0.00006 0.00000
|
|
-0.00043 -0.00070 -0.32548 -0.00007 0.00007 -0.37910 -0.00010 0.00010 0.00020 -0.00020 -0.00010 0.00000 -0.00016 0.00021 -0.00021 -0.00010 0.00000 -0.00018
|
|
0.00043 0.00070 -0.00007 -0.32548 -0.00007 -0.00010 -0.37910 -0.00010 0.00000 0.00020 -0.00019 0.00020 0.00000 0.00000 0.00021 -0.00020 0.00021 0.00000
|
|
-0.00043 -0.00070 0.00007 -0.00007 -0.32548 0.00010 -0.00010 -0.37910 0.00020 0.00000 -0.00010 -0.00020 0.00016 0.00021 0.00000 -0.00010 -0.00021 0.00018
|
|
-0.00068 -0.00110 -0.37910 -0.00010 0.00010 -0.41005 -0.00013 0.00013 0.00029 -0.00029 -0.00014 0.00000 -0.00024 0.00031 -0.00031 -0.00015 0.00000 -0.00026
|
|
0.00068 0.00110 -0.00010 -0.37910 -0.00010 -0.00013 -0.41005 -0.00013 0.00000 0.00029 -0.00028 0.00029 0.00000 0.00000 0.00031 -0.00030 0.00031 0.00000
|
|
-0.00068 -0.00110 0.00010 -0.00010 -0.37910 0.00013 -0.00013 -0.41005 0.00029 0.00000 -0.00014 -0.00029 0.00024 0.00031 0.00000 -0.00015 -0.00031 0.00026
|
|
-0.00004 -0.00006 0.00020 0.00000 0.00020 0.00029 0.00000 0.00029 -0.01864 -0.00001 -0.00001 -0.00001 0.00000 -0.01741 -0.00001 -0.00001 -0.00001 0.00000
|
|
0.00004 0.00006 -0.00020 0.00020 0.00000 -0.00029 0.00029 0.00000 -0.00001 -0.01864 -0.00001 0.00001 0.00001 -0.00001 -0.01741 -0.00001 0.00001 0.00001
|
|
0.00000 0.00000 -0.00010 -0.00019 -0.00010 -0.00014 -0.00028 -0.00014 -0.00001 -0.00001 -0.01867 -0.00001 0.00000 -0.00001 -0.00001 -0.01744 -0.00001 0.00000
|
|
0.00004 0.00006 0.00000 0.00020 -0.00020 0.00000 0.00029 -0.00029 -0.00001 0.00001 -0.00001 -0.01864 -0.00001 -0.00001 0.00001 -0.00001 -0.01741 -0.00001
|
|
0.00000 0.00000 -0.00016 0.00000 0.00016 -0.00024 0.00000 0.00024 0.00000 0.00001 0.00000 -0.00001 -0.01867 0.00000 0.00001 0.00000 -0.00001 -0.01744
|
|
-0.00004 -0.00006 0.00021 0.00000 0.00021 0.00031 0.00000 0.00031 -0.01741 -0.00001 -0.00001 -0.00001 0.00000 -0.01589 -0.00001 -0.00001 -0.00001 0.00000
|
|
0.00004 0.00006 -0.00021 0.00021 0.00000 -0.00031 0.00031 0.00000 -0.00001 -0.01741 -0.00001 0.00001 0.00001 -0.00001 -0.01589 -0.00001 0.00001 0.00001
|
|
0.00000 0.00000 -0.00010 -0.00020 -0.00010 -0.00015 -0.00030 -0.00015 -0.00001 -0.00001 -0.01744 -0.00001 0.00000 -0.00001 -0.00001 -0.01592 -0.00001 0.00000
|
|
0.00004 0.00006 0.00000 0.00021 -0.00021 0.00000 0.00031 -0.00031 -0.00001 0.00001 -0.00001 -0.01741 -0.00001 -0.00001 0.00001 -0.00001 -0.01589 -0.00001
|
|
0.00000 0.00000 -0.00018 0.00000 0.00018 -0.00026 0.00000 0.00026 0.00000 0.00001 0.00000 -0.00001 -0.01744 0.00000 0.00001 0.00000 -0.00001 -0.01592
|
|
max. value= 1.85E+00, min. value= 0.00E+00
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
1.00054 -0.02924 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00293 0.00293 0.00000 0.00293 0.00000
|
|
-0.02924 0.14590 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00554 -0.00554 0.00000 -0.00554 0.00000
|
|
0.00000 0.00000 0.84736 -0.00332 0.00332 0.22318 0.00513 -0.00513 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00332 0.84736 -0.00332 0.00513 0.22318 0.00513 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00332 -0.00332 0.84736 -0.00513 0.00513 0.22318 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.22318 0.00513 -0.00513 0.13837 -0.00072 0.00072 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00513 0.22318 0.00513 -0.00072 0.13837 -0.00072 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00513 0.00513 0.22318 0.00072 -0.00072 0.13837 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00293 0.00554 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.93261 -0.00266 0.00112 -0.00266 0.00000
|
|
0.00293 -0.00554 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00266 0.93261 0.00056 0.00266 -0.00097
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00112 0.00056 0.95607 0.00056 0.00000
|
|
0.00293 -0.00554 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00266 0.00266 0.00056 0.93261 0.00097
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00097 0.00000 0.00097 0.95607
|
|
max. value= 1.00E+00, min. value= 0.00E+00
|
|
Atom # 1 - Spin component 2
|
|
0.99783 -0.02465 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00399 0.00399 0.00000 0.00399 0.00000
|
|
-0.02465 0.13966 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00847 -0.00847 0.00000 -0.00847 0.00000
|
|
0.00000 0.00000 0.84935 -0.00108 0.00108 0.21590 -0.00019 0.00019 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00108 0.84935 -0.00108 -0.00019 0.21590 -0.00019 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00108 -0.00108 0.84935 0.00019 -0.00019 0.21590 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.21590 -0.00019 0.00019 0.16427 0.01178 -0.01178 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00019 0.21590 -0.00019 0.01178 0.16427 0.01178 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00019 -0.00019 0.21590 -0.01178 0.01178 0.16427 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00399 0.00847 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.91771 0.00009 -0.00315 0.00009 0.00000
|
|
0.00399 -0.00847 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.91771 -0.00157 -0.00009 0.00273
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00315 -0.00157 0.34977 -0.00157 0.00000
|
|
0.00399 -0.00847 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00009 -0.00157 0.91771 -0.00273
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00273 0.00000 -0.00273 0.34977
|
|
max. value= 9.98E-01, min. value= 0.00E+00
|
|
Atom # 2 - Spin component 1
|
|
0.99783 -0.02465 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00399 0.00399 0.00000 0.00399 0.00000
|
|
-0.02465 0.13966 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00847 -0.00847 0.00000 -0.00847 0.00000
|
|
0.00000 0.00000 0.84935 -0.00108 0.00108 0.21590 -0.00019 0.00019 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00108 0.84935 -0.00108 -0.00019 0.21590 -0.00019 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00108 -0.00108 0.84935 0.00019 -0.00019 0.21590 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.21590 -0.00019 0.00019 0.16427 0.01178 -0.01178 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00019 0.21590 -0.00019 0.01178 0.16427 0.01178 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00019 -0.00019 0.21590 -0.01178 0.01178 0.16427 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00399 0.00847 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.91771 0.00009 -0.00315 0.00009 0.00000
|
|
0.00399 -0.00847 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.91771 -0.00157 -0.00009 0.00273
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00315 -0.00157 0.34976 -0.00157 0.00000
|
|
0.00399 -0.00847 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00009 -0.00157 0.91771 -0.00273
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00273 0.00000 -0.00273 0.34976
|
|
max. value= 9.98E-01, min. value= 0.00E+00
|
|
Atom # 2 - Spin component 2
|
|
1.00054 -0.02924 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00293 0.00293 0.00000 0.00293 0.00000
|
|
-0.02924 0.14590 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00554 -0.00554 0.00000 -0.00554 0.00000
|
|
0.00000 0.00000 0.84736 -0.00332 0.00332 0.22318 0.00513 -0.00513 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00332 0.84736 -0.00332 0.00513 0.22318 0.00513 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00332 -0.00332 0.84736 -0.00513 0.00513 0.22318 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.22318 0.00513 -0.00513 0.13837 -0.00072 0.00072 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00513 0.22318 0.00513 -0.00072 0.13837 -0.00072 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00513 0.00513 0.22318 0.00072 -0.00072 0.13837 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00293 0.00554 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.93261 -0.00266 0.00112 -0.00266 0.00000
|
|
0.00293 -0.00554 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00266 0.93261 0.00056 0.00266 -0.00097
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00112 0.00056 0.95607 0.00056 0.00000
|
|
0.00293 -0.00554 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00266 0.00266 0.00056 0.93261 0.00097
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00097 0.00000 0.00097 0.95607
|
|
max. value= 1.00E+00, min. value= 0.00E+00
|
|
Atom # 3 - Spin component 1
|
|
1.24131 -0.11548 -0.01438 0.01438 -0.01438 0.00586 -0.00586 0.00586 0.03140 -0.03140 0.00000 -0.03140 0.00000 -0.03182 0.03182 0.00000 0.03182 0.00000
|
|
-0.11548 0.03640 0.04270 -0.04270 0.04270 -0.01083 0.01083 -0.01083 -0.03075 0.03075 0.00000 0.03075 0.00000 0.03073 -0.03073 0.00000 -0.03073 0.00000
|
|
-0.01438 0.04270 2.16886 0.02816 -0.02816 -0.74133 -0.02316 0.02316 -0.02992 0.02992 0.04778 0.00112 0.08276 0.03269 -0.03269 -0.05435 -0.00126 -0.09414
|
|
0.01438 -0.04270 0.02816 2.16886 0.02816 -0.02316 -0.74133 -0.02316 0.00112 -0.02992 0.09556 -0.02992 0.00000 -0.00126 0.03269 -0.10870 0.03269 0.00000
|
|
-0.01438 0.04270 -0.02816 0.02816 2.16886 0.02316 -0.02316 -0.74133 -0.02992 0.00112 0.04778 0.02992 -0.08276 0.03269 -0.00126 -0.05435 -0.03269 0.09414
|
|
0.00586 -0.01083 -0.74133 -0.02316 0.02316 0.26153 0.01372 -0.01372 0.00641 -0.00641 -0.01141 -0.00023 -0.01976 -0.00711 0.00711 0.01307 0.00018 0.02264
|
|
-0.00586 0.01083 -0.02316 -0.74133 -0.02316 0.01372 0.26153 0.01372 -0.00023 0.00641 -0.02282 0.00641 0.00000 0.00018 -0.00711 0.02615 -0.00711 0.00000
|
|
0.00586 -0.01083 0.02316 -0.02316 -0.74133 -0.01372 0.01372 0.26153 0.00641 -0.00023 -0.01141 -0.00641 0.01976 -0.00711 0.00018 0.01307 0.00711 -0.02264
|
|
0.03140 -0.03075 -0.02992 0.00112 -0.02992 0.00641 -0.00023 0.00641 0.19467 -0.07070 -0.04840 -0.07070 0.00000 -0.19252 0.06985 0.04881 0.06985 0.00000
|
|
-0.03140 0.03075 0.02992 -0.02992 0.00112 -0.00641 0.00641 -0.00023 -0.07070 0.19467 -0.02420 0.07070 0.04192 0.06985 -0.19252 0.02440 -0.06985 -0.04227
|
|
0.00000 0.00000 0.04778 0.09556 0.04778 -0.01141 -0.02282 -0.01141 -0.04840 -0.02420 0.31921 -0.02420 0.00000 0.04704 0.02352 -0.33646 0.02352 0.00000
|
|
-0.03140 0.03075 0.00112 -0.02992 0.02992 -0.00023 0.00641 -0.00641 -0.07070 0.07070 -0.02420 0.19467 -0.04192 0.06985 -0.06985 0.02440 -0.19252 0.04227
|
|
0.00000 0.00000 0.08276 0.00000 -0.08276 -0.01976 0.00000 0.01976 0.00000 0.04192 0.00000 -0.04192 0.31921 0.00000 -0.04074 0.00000 0.04074 -0.33646
|
|
-0.03182 0.03073 0.03269 -0.00126 0.03269 -0.00711 0.00018 -0.00711 -0.19252 0.06985 0.04704 0.06985 0.00000 0.19148 -0.06890 -0.04752 -0.06890 0.00000
|
|
0.03182 -0.03073 -0.03269 0.03269 -0.00126 0.00711 -0.00711 0.00018 0.06985 -0.19252 0.02352 -0.06985 -0.04074 -0.06890 0.19148 -0.02376 0.06890 0.04115
|
|
0.00000 0.00000 -0.05435 -0.10870 -0.05435 0.01307 0.02615 0.01307 0.04881 0.02440 -0.33646 0.02440 0.00000 -0.04752 -0.02376 0.35568 -0.02376 0.00000
|
|
0.03182 -0.03073 -0.00126 0.03269 -0.03269 0.00018 -0.00711 0.00711 0.06985 -0.06985 0.02352 -0.19252 0.04074 -0.06890 0.06890 -0.02376 0.19148 -0.04115
|
|
0.00000 0.00000 -0.09414 0.00000 0.09414 0.02264 0.00000 -0.02264 0.00000 -0.04227 0.00000 0.04227 -0.33646 0.00000 0.04115 0.00000 -0.04115 0.35568
|
|
max. value= 2.17E+00, min. value= 0.00E+00
|
|
Atom # 3 - Spin component 2
|
|
1.24131 -0.11548 0.01438 -0.01438 0.01438 -0.00586 0.00586 -0.00586 0.03140 -0.03140 0.00000 -0.03140 0.00000 -0.03182 0.03182 0.00000 0.03182 0.00000
|
|
-0.11548 0.03640 -0.04270 0.04270 -0.04270 0.01083 -0.01083 0.01083 -0.03075 0.03075 0.00000 0.03075 0.00000 0.03073 -0.03073 0.00000 -0.03073 0.00000
|
|
0.01438 -0.04270 2.16886 0.02816 -0.02816 -0.74133 -0.02316 0.02316 0.02991 -0.02991 -0.04778 -0.00112 -0.08276 -0.03269 0.03269 0.05435 0.00126 0.09414
|
|
-0.01438 0.04270 0.02816 2.16886 0.02816 -0.02316 -0.74133 -0.02316 -0.00112 0.02991 -0.09556 0.02991 0.00000 0.00126 -0.03269 0.10870 -0.03269 0.00000
|
|
0.01438 -0.04270 -0.02816 0.02816 2.16886 0.02316 -0.02316 -0.74133 0.02991 -0.00112 -0.04778 -0.02991 0.08276 -0.03269 0.00126 0.05435 0.03269 -0.09414
|
|
-0.00586 0.01083 -0.74133 -0.02316 0.02316 0.26153 0.01372 -0.01372 -0.00641 0.00641 0.01141 0.00023 0.01976 0.00711 -0.00711 -0.01307 -0.00018 -0.02264
|
|
0.00586 -0.01083 -0.02316 -0.74133 -0.02316 0.01372 0.26153 0.01372 0.00023 -0.00641 0.02282 -0.00641 0.00000 -0.00018 0.00711 -0.02615 0.00711 0.00000
|
|
-0.00586 0.01083 0.02316 -0.02316 -0.74133 -0.01372 0.01372 0.26153 -0.00641 0.00023 0.01141 0.00641 -0.01976 0.00711 -0.00018 -0.01307 -0.00711 0.02264
|
|
0.03140 -0.03075 0.02991 -0.00112 0.02991 -0.00641 0.00023 -0.00641 0.19467 -0.07070 -0.04840 -0.07070 0.00000 -0.19252 0.06985 0.04881 0.06985 0.00000
|
|
-0.03140 0.03075 -0.02991 0.02991 -0.00112 0.00641 -0.00641 0.00023 -0.07070 0.19467 -0.02420 0.07070 0.04192 0.06985 -0.19252 0.02440 -0.06985 -0.04227
|
|
0.00000 0.00000 -0.04778 -0.09556 -0.04778 0.01141 0.02282 0.01141 -0.04840 -0.02420 0.31921 -0.02420 0.00000 0.04704 0.02352 -0.33646 0.02352 0.00000
|
|
-0.03140 0.03075 -0.00112 0.02991 -0.02991 0.00023 -0.00641 0.00641 -0.07070 0.07070 -0.02420 0.19467 -0.04192 0.06985 -0.06985 0.02440 -0.19252 0.04227
|
|
0.00000 0.00000 -0.08276 0.00000 0.08276 0.01976 0.00000 -0.01976 0.00000 0.04192 0.00000 -0.04192 0.31921 0.00000 -0.04074 0.00000 0.04074 -0.33646
|
|
-0.03182 0.03073 -0.03269 0.00126 -0.03269 0.00711 -0.00018 0.00711 -0.19252 0.06985 0.04704 0.06985 0.00000 0.19148 -0.06890 -0.04752 -0.06890 0.00000
|
|
0.03182 -0.03073 0.03269 -0.03269 0.00126 -0.00711 0.00711 -0.00018 0.06985 -0.19252 0.02352 -0.06985 -0.04074 -0.06890 0.19148 -0.02376 0.06890 0.04115
|
|
0.00000 0.00000 0.05435 0.10870 0.05435 -0.01307 -0.02615 -0.01307 0.04881 0.02440 -0.33646 0.02440 0.00000 -0.04752 -0.02376 0.35568 -0.02376 0.00000
|
|
0.03182 -0.03073 0.00126 -0.03269 0.03269 -0.00018 0.00711 -0.00711 0.06985 -0.06985 0.02352 -0.19252 0.04074 -0.06890 0.06890 -0.02376 0.19148 -0.04115
|
|
0.00000 0.00000 0.09414 0.00000 -0.09414 -0.02264 0.00000 0.02264 0.00000 -0.04227 0.00000 0.04227 -0.33646 0.00000 0.04115 0.00000 -0.04115 0.35568
|
|
max. value= 2.17E+00, min. value= 0.00E+00
|
|
Atom # 4 - Spin component 1
|
|
1.24131 -0.11548 0.01438 -0.01438 0.01438 -0.00586 0.00586 -0.00586 0.03140 -0.03140 0.00000 -0.03140 0.00000 -0.03182 0.03182 0.00000 0.03182 0.00000
|
|
-0.11548 0.03640 -0.04270 0.04270 -0.04270 0.01083 -0.01083 0.01083 -0.03075 0.03075 0.00000 0.03075 0.00000 0.03073 -0.03073 0.00000 -0.03073 0.00000
|
|
0.01438 -0.04270 2.16886 0.02816 -0.02816 -0.74133 -0.02316 0.02316 0.02992 -0.02992 -0.04778 -0.00112 -0.08276 -0.03269 0.03269 0.05435 0.00126 0.09414
|
|
-0.01438 0.04270 0.02816 2.16886 0.02816 -0.02316 -0.74133 -0.02316 -0.00112 0.02992 -0.09556 0.02992 0.00000 0.00126 -0.03269 0.10870 -0.03269 0.00000
|
|
0.01438 -0.04270 -0.02816 0.02816 2.16886 0.02316 -0.02316 -0.74133 0.02992 -0.00112 -0.04778 -0.02992 0.08276 -0.03269 0.00126 0.05435 0.03269 -0.09414
|
|
-0.00586 0.01083 -0.74133 -0.02316 0.02316 0.26153 0.01372 -0.01372 -0.00641 0.00641 0.01141 0.00023 0.01976 0.00711 -0.00711 -0.01307 -0.00018 -0.02264
|
|
0.00586 -0.01083 -0.02316 -0.74133 -0.02316 0.01372 0.26153 0.01372 0.00023 -0.00641 0.02282 -0.00641 0.00000 -0.00018 0.00711 -0.02615 0.00711 0.00000
|
|
-0.00586 0.01083 0.02316 -0.02316 -0.74133 -0.01372 0.01372 0.26153 -0.00641 0.00023 0.01141 0.00641 -0.01976 0.00711 -0.00018 -0.01307 -0.00711 0.02264
|
|
0.03140 -0.03075 0.02992 -0.00112 0.02992 -0.00641 0.00023 -0.00641 0.19467 -0.07070 -0.04840 -0.07070 0.00000 -0.19252 0.06985 0.04881 0.06985 0.00000
|
|
-0.03140 0.03075 -0.02992 0.02992 -0.00112 0.00641 -0.00641 0.00023 -0.07070 0.19467 -0.02420 0.07070 0.04192 0.06985 -0.19252 0.02440 -0.06985 -0.04227
|
|
0.00000 0.00000 -0.04778 -0.09556 -0.04778 0.01141 0.02282 0.01141 -0.04840 -0.02420 0.31921 -0.02420 0.00000 0.04704 0.02352 -0.33646 0.02352 0.00000
|
|
-0.03140 0.03075 -0.00112 0.02992 -0.02992 0.00023 -0.00641 0.00641 -0.07070 0.07070 -0.02420 0.19467 -0.04192 0.06985 -0.06985 0.02440 -0.19252 0.04227
|
|
0.00000 0.00000 -0.08276 0.00000 0.08276 0.01976 0.00000 -0.01976 0.00000 0.04192 0.00000 -0.04192 0.31921 0.00000 -0.04074 0.00000 0.04074 -0.33646
|
|
-0.03182 0.03073 -0.03269 0.00126 -0.03269 0.00711 -0.00018 0.00711 -0.19252 0.06985 0.04704 0.06985 0.00000 0.19148 -0.06890 -0.04752 -0.06890 0.00000
|
|
0.03182 -0.03073 0.03269 -0.03269 0.00126 -0.00711 0.00711 -0.00018 0.06985 -0.19252 0.02352 -0.06985 -0.04074 -0.06890 0.19148 -0.02376 0.06890 0.04115
|
|
0.00000 0.00000 0.05435 0.10870 0.05435 -0.01307 -0.02615 -0.01307 0.04881 0.02440 -0.33646 0.02440 0.00000 -0.04752 -0.02376 0.35568 -0.02376 0.00000
|
|
0.03182 -0.03073 0.00126 -0.03269 0.03269 -0.00018 0.00711 -0.00711 0.06985 -0.06985 0.02352 -0.19252 0.04074 -0.06890 0.06890 -0.02376 0.19148 -0.04115
|
|
0.00000 0.00000 0.09414 0.00000 -0.09414 -0.02264 0.00000 0.02264 0.00000 -0.04227 0.00000 0.04227 -0.33646 0.00000 0.04115 0.00000 -0.04115 0.35568
|
|
max. value= 2.17E+00, min. value= 0.00E+00
|
|
Atom # 4 - Spin component 2
|
|
1.24131 -0.11548 -0.01438 0.01438 -0.01438 0.00586 -0.00586 0.00586 0.03140 -0.03140 0.00000 -0.03140 0.00000 -0.03182 0.03182 0.00000 0.03182 0.00000
|
|
-0.11548 0.03640 0.04270 -0.04270 0.04270 -0.01083 0.01083 -0.01083 -0.03075 0.03075 0.00000 0.03075 0.00000 0.03073 -0.03073 0.00000 -0.03073 0.00000
|
|
-0.01438 0.04270 2.16886 0.02816 -0.02816 -0.74133 -0.02316 0.02316 -0.02991 0.02991 0.04778 0.00112 0.08276 0.03269 -0.03269 -0.05435 -0.00126 -0.09414
|
|
0.01438 -0.04270 0.02816 2.16886 0.02816 -0.02316 -0.74133 -0.02316 0.00112 -0.02991 0.09556 -0.02991 0.00000 -0.00126 0.03269 -0.10870 0.03269 0.00000
|
|
-0.01438 0.04270 -0.02816 0.02816 2.16886 0.02316 -0.02316 -0.74133 -0.02991 0.00112 0.04778 0.02991 -0.08276 0.03269 -0.00126 -0.05435 -0.03269 0.09414
|
|
0.00586 -0.01083 -0.74133 -0.02316 0.02316 0.26153 0.01372 -0.01372 0.00641 -0.00641 -0.01141 -0.00023 -0.01976 -0.00711 0.00711 0.01307 0.00018 0.02264
|
|
-0.00586 0.01083 -0.02316 -0.74133 -0.02316 0.01372 0.26153 0.01372 -0.00023 0.00641 -0.02282 0.00641 0.00000 0.00018 -0.00711 0.02615 -0.00711 0.00000
|
|
0.00586 -0.01083 0.02316 -0.02316 -0.74133 -0.01372 0.01372 0.26153 0.00641 -0.00023 -0.01141 -0.00641 0.01976 -0.00711 0.00018 0.01307 0.00711 -0.02264
|
|
0.03140 -0.03075 -0.02991 0.00112 -0.02991 0.00641 -0.00023 0.00641 0.19467 -0.07070 -0.04840 -0.07070 0.00000 -0.19252 0.06985 0.04881 0.06985 0.00000
|
|
-0.03140 0.03075 0.02991 -0.02991 0.00112 -0.00641 0.00641 -0.00023 -0.07070 0.19467 -0.02420 0.07070 0.04192 0.06985 -0.19252 0.02440 -0.06985 -0.04227
|
|
0.00000 0.00000 0.04778 0.09556 0.04778 -0.01141 -0.02282 -0.01141 -0.04840 -0.02420 0.31921 -0.02420 0.00000 0.04704 0.02352 -0.33646 0.02352 0.00000
|
|
-0.03140 0.03075 0.00112 -0.02991 0.02991 -0.00023 0.00641 -0.00641 -0.07070 0.07070 -0.02420 0.19467 -0.04192 0.06985 -0.06985 0.02440 -0.19252 0.04227
|
|
0.00000 0.00000 0.08276 0.00000 -0.08276 -0.01976 0.00000 0.01976 0.00000 0.04192 0.00000 -0.04192 0.31921 0.00000 -0.04074 0.00000 0.04074 -0.33646
|
|
-0.03182 0.03073 0.03269 -0.00126 0.03269 -0.00711 0.00018 -0.00711 -0.19252 0.06985 0.04704 0.06985 0.00000 0.19148 -0.06890 -0.04752 -0.06890 0.00000
|
|
0.03182 -0.03073 -0.03269 0.03269 -0.00126 0.00711 -0.00711 0.00018 0.06985 -0.19252 0.02352 -0.06985 -0.04074 -0.06890 0.19148 -0.02376 0.06890 0.04115
|
|
0.00000 0.00000 -0.05435 -0.10870 -0.05435 0.01307 0.02615 0.01307 0.04881 0.02440 -0.33646 0.02440 0.00000 -0.04752 -0.02376 0.35568 -0.02376 0.00000
|
|
0.03182 -0.03073 -0.00126 0.03269 -0.03269 0.00018 -0.00711 0.00711 0.06985 -0.06985 0.02352 -0.19252 0.04074 -0.06890 0.06890 -0.02376 0.19148 -0.04115
|
|
0.00000 0.00000 -0.09414 0.00000 0.09414 0.02264 0.00000 -0.02264 0.00000 -0.04227 0.00000 0.04227 -0.33646 0.00000 0.04115 0.00000 -0.04115 0.35568
|
|
max. value= 2.17E+00, min. value= 0.00E+00
|
|
|
|
"PAW+U" part of augmentation waves occupancies Rhoij:
|
|
Atom # 1 - L=2 ONLY - Spin component 1
|
|
0.93261 -0.00266 0.00112 -0.00266 0.00000
|
|
-0.00266 0.93261 0.00056 0.00266 -0.00097
|
|
0.00112 0.00056 0.95607 0.00056 0.00000
|
|
-0.00266 0.00266 0.00056 0.93261 0.00097
|
|
0.00000 -0.00097 0.00000 0.00097 0.95607
|
|
Atom # 1 - L=2 ONLY - Spin component 2
|
|
0.91771 0.00009 -0.00315 0.00009 0.00000
|
|
0.00009 0.91771 -0.00157 -0.00009 0.00273
|
|
-0.00315 -0.00157 0.34977 -0.00157 0.00000
|
|
0.00009 -0.00009 -0.00157 0.91771 -0.00273
|
|
0.00000 0.00273 0.00000 -0.00273 0.34977
|
|
Atom # 2 - L=2 ONLY - Spin component 1
|
|
0.91771 0.00009 -0.00315 0.00009 0.00000
|
|
0.00009 0.91771 -0.00157 -0.00009 0.00273
|
|
-0.00315 -0.00157 0.34976 -0.00157 0.00000
|
|
0.00009 -0.00009 -0.00157 0.91771 -0.00273
|
|
0.00000 0.00273 0.00000 -0.00273 0.34976
|
|
Atom # 2 - L=2 ONLY - Spin component 2
|
|
0.93261 -0.00266 0.00112 -0.00266 0.00000
|
|
-0.00266 0.93261 0.00056 0.00266 -0.00097
|
|
0.00112 0.00056 0.95607 0.00056 0.00000
|
|
-0.00266 0.00266 0.00056 0.93261 0.00097
|
|
0.00000 -0.00097 0.00000 0.00097 0.95607
|
|
|
|
---------- DFT+U DATA ---------------------------------------------------
|
|
|
|
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
|
|
|
|
Atom 1. Occ. for lpawu and for spin 1 = 4.34716
|
|
Atom 1. Occ. for lpawu and for spin 2 = 3.18669
|
|
=> On atom 1, local Mag. for lpawu is -1.160463
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.86077 -0.00245 0.00104 -0.00245 0.00000
|
|
-0.00245 0.86077 0.00052 0.00245 -0.00090
|
|
0.00104 0.00052 0.88243 0.00052 0.00000
|
|
-0.00245 0.00245 0.00052 0.86077 0.00090
|
|
0.00000 -0.00090 0.00000 0.00090 0.88243
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.84702 0.00008 -0.00291 0.00008 0.00000
|
|
0.00008 0.84702 -0.00145 -0.00008 0.00252
|
|
-0.00291 -0.00145 0.32282 -0.00145 0.00000
|
|
0.00008 -0.00008 -0.00145 0.84702 -0.00252
|
|
0.00000 0.00252 0.00000 -0.00252 0.32282
|
|
|
|
|
|
====== For Atom 2, occupations for correlated orbitals. lpawu = 2
|
|
|
|
Atom 2. Occ. for lpawu and for spin 1 = 3.18669
|
|
Atom 2. Occ. for lpawu and for spin 2 = 4.34716
|
|
=> On atom 2, local Mag. for lpawu is 1.160464
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.84702 0.00008 -0.00291 0.00008 0.00000
|
|
0.00008 0.84702 -0.00145 -0.00008 0.00252
|
|
-0.00291 -0.00145 0.32282 -0.00145 0.00000
|
|
0.00008 -0.00008 -0.00145 0.84702 -0.00252
|
|
0.00000 0.00252 0.00000 -0.00252 0.32282
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.86077 -0.00245 0.00104 -0.00245 0.00000
|
|
-0.00245 0.86077 0.00052 0.00245 -0.00090
|
|
0.00104 0.00052 0.88243 0.00052 0.00000
|
|
-0.00245 0.00245 0.00052 0.86077 0.00090
|
|
0.00000 -0.00090 0.00000 0.00090 0.88243
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 15.747E-13; max= 84.836E-13
|
|
0.5000 0.5000 0.5000 1 8.48360E-12 kpt; spin; max resid(k); each band:
|
|
2.00E-13 1.06E-14 3.58E-14 8.11E-14 1.03E-13 3.89E-16 1.29E-15 2.02E-15
|
|
1.01E-12 4.95E-13 5.71E-12 3.69E-13 8.16E-12 7.45E-12 8.36E-13 4.04E-14
|
|
3.06E-12 3.48E-14 4.98E-14 3.34E-12 3.00E-15 2.42E-14 8.11E-12 8.48E-12
|
|
5.46E-13 3.61E-14 1.79E-12 8.64E-13 1.97E-12 2.00E-12
|
|
0.5000 0.5000 0.5000 2 6.72318E-12 kpt; spin; max resid(k); each band:
|
|
4.15E-14 2.14E-13 3.45E-15 5.03E-15 2.18E-14 5.51E-14 7.98E-14 2.01E-13
|
|
3.17E-13 6.98E-13 6.36E-13 4.15E-12 5.83E-13 2.49E-13 5.38E-12 6.72E-12
|
|
1.17E-13 2.52E-12 6.09E-15 2.44E-13 1.25E-13 1.69E-12 2.93E-13 2.98E-13
|
|
4.28E-12 5.23E-12 6.57E-13 1.24E-12 1.23E-12 2.38E-12
|
|
reduced coordinates (array xred) for 4 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
-0.000000000000 0.000000000000 0.500000000000
|
|
0.500000000000 0.500000000000 0.250000000000
|
|
0.500000000000 0.500000000000 0.750000000000
|
|
rms dE/dt= 6.3368E-06; max dE/dt= 1.5522E-05; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 -0.000000000000
|
|
3 -0.000000000000 -0.000000000000 0.000015522001
|
|
4 0.000000000000 0.000000000000 -0.000015522001
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 2.09739386624646 2.09739386624646 -0.00000000000000
|
|
3 2.09739386624646 2.09739386624646 2.09739386624646
|
|
4 4.19478773249293 4.19478773249293 2.09739386624647
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
3 -0.00000097905895 -0.00000097905895 0.00000097905895
|
|
4 0.00000097905895 0.00000097905895 -0.00000097905895
|
|
frms,max,avg= 6.9229922E-07 9.7905895E-07 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
3 -0.00005034523118 -0.00005034523118 0.00005034523118
|
|
4 0.00005034523118 0.00005034523118 -0.00005034523118
|
|
frms,max,avg= 3.5599454E-05 5.0345231E-05 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.927000000000 7.927000000000 7.927000000000 bohr
|
|
= 4.194787732493 4.194787732493 4.194787732493 angstroms
|
|
prteigrs : about to open file t46o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18482 Average Vxc (hartree)= -0.52252
|
|
Magnetization (Bohr magneton)= 2.03629629E-06
|
|
Total spin up = 2.39999990E+01 Total spin down = 2.40000010E+01
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 30, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-3.63393 -3.58582 -2.22764 -2.22551 -2.21662 -2.18145 -2.17934 -2.17071
|
|
-0.49668 -0.49609 -0.03876 -0.03186 -0.01606 -0.00097 0.00272 0.02628
|
|
0.06906 0.09768 0.09927 0.12440 0.13002 0.15018 0.16328 0.17069
|
|
0.20061 0.20153 0.55208 0.55755 0.64648 0.65013
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 0.99992 0.99716 0.97903
|
|
0.01342 0.01048 0.00000 0.00000 0.00000 0.00000
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 30, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-3.63393 -3.58582 -2.22764 -2.22551 -2.21662 -2.18145 -2.17934 -2.17071
|
|
-0.49668 -0.49609 -0.03876 -0.03186 -0.01606 -0.00097 0.00272 0.02628
|
|
0.06906 0.09768 0.09927 0.12440 0.13002 0.15018 0.16328 0.17069
|
|
0.20061 0.20153 0.55208 0.55755 0.64648 0.65013
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 0.99992 0.99716 0.97903
|
|
0.01342 0.01048 0.00000 0.00000 0.00000 0.00000
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 1.9457E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 1.9457E+00 at reduced coord. 0.0000 0.0000 0.5000
|
|
) Minimum= 1.1903E-02 at reduced coord. 0.7500 0.7500 0.3750
|
|
)Next minimum= 1.1903E-02 at reduced coord. 0.2500 0.2500 0.6250
|
|
Integrated= 4.8000E+01
|
|
Spin up density [el/Bohr^3]
|
|
) Maximum= 1.0262E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 9.9444E-01 at reduced coord. 0.0000 0.0417 0.9792
|
|
) Minimum= 5.3589E-03 at reduced coord. 0.2500 0.2500 0.1250
|
|
)Next minimum= 5.3589E-03 at reduced coord. 0.7500 0.7500 0.8750
|
|
Integrated= 2.4000E+01
|
|
Spin down density [el/Bohr^3]
|
|
) Maximum= 1.0262E+00 at reduced coord. 0.0000 0.0000 0.5000
|
|
)Next maximum= 9.9444E-01 at reduced coord. 0.0000 0.9583 0.5208
|
|
) Minimum= 5.3589E-03 at reduced coord. 0.7500 0.7500 0.3750
|
|
)Next minimum= 5.3589E-03 at reduced coord. 0.2500 0.2500 0.6250
|
|
Integrated= 2.4000E+01
|
|
Magnetization (spin up - spin down) [el/Bohr^3]
|
|
) Maximum= 1.0946E-01 at reduced coord. 0.1250 0.8750 0.9375
|
|
)Next maximum= 1.0946E-01 at reduced coord. 0.8750 0.1250 0.9375
|
|
) Minimum= -1.0946E-01 at reduced coord. 0.1250 0.1250 0.4375
|
|
)Next minimum= -1.0946E-01 at reduced coord. 0.8750 0.1250 0.4375
|
|
Integrated= -2.0394E-06
|
|
Relative magnetization (=zeta, between -1 and 1)
|
|
) Maximum= 1.6394E-01 at reduced coord. 0.5000 0.5000 0.5000
|
|
)Next maximum= 1.6394E-01 at reduced coord. 0.0000 0.5000 0.5000
|
|
) Minimum= -1.6394E-01 at reduced coord. 0.5000 0.0000 0.0000
|
|
)Next minimum= -1.6394E-01 at reduced coord. 0.0000 0.5000 0.0000
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 4.48353020551947E+01
|
|
hartree : 5.40334986611499E+01
|
|
xc : -3.18842751580268E+01
|
|
Ewald energy : -2.37912533090452E+02
|
|
psp_core : 2.13909366386736E+01
|
|
local_psp : -1.48618642861372E+02
|
|
spherical_terms : -7.24668237493492E+01
|
|
internal : -3.70622537504182E+02
|
|
'-kT*entropy' : -1.84861741142865E-03
|
|
total_energy : -3.70624386121594E+02
|
|
total_energy_eV : -1.00852024386315E+04
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 1, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -4.09342625393265E+01
|
|
Ewald energy : -2.37912533090452E+02
|
|
psp_core : 2.13909366386736E+01
|
|
xc_dc : -4.40621097256449E+01
|
|
spherical_terms : -6.91045762379414E+01
|
|
internal : -3.70622544954692E+02
|
|
'-kT*entropy' : -1.84861741142865E-03
|
|
total_energy_dc : -3.70624393572103E+02
|
|
total_energy_dc_eV : -1.00852026413702E+04
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.64346380E-02 sigma(3 2)= 5.02995390E-04
|
|
sigma(2 2)= 2.64346380E-02 sigma(3 1)= 5.02995390E-04
|
|
sigma(3 3)= 2.64346380E-02 sigma(2 1)= -5.02995390E-04
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -7.7773E+02 GPa]
|
|
- sigma(1 1)= 7.77733771E+02 sigma(3 2)= 1.47986328E+01
|
|
- sigma(2 2)= 7.77733771E+02 sigma(3 1)= 1.47986328E+01
|
|
- sigma(3 3)= 7.77733771E+02 sigma(2 1)= -1.47986328E+01
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 4, nkpt: 1, mband: 30, nsppol: 2, nspinor: 1, nspden: 2, mpw: 264, }
|
|
cutoff_energies: {ecut: 8.0, pawecutdg: 20.0, }
|
|
electrons: {nelect: 4.80000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 3.67500000E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.9635000 3.9635000 G(1)= -0.1261511 0.1261511 0.1261511
|
|
R(2)= 3.9635000 0.0000000 3.9635000 G(2)= 0.1261511 -0.1261511 0.1261511
|
|
R(3)= 7.9270000 7.9270000 0.0000000 G(3)= 0.0630756 0.0630756 -0.0630756
|
|
Unit cell volume ucvol= 2.4905575E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 32
|
|
ecut(hartree)= 8.000 => boxcut(ratio)= 2.24190
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 10.052220 Hartrees makes boxcut=2
|
|
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 48
|
|
ecut(hartree)= 20.000 => boxcut(ratio)= 2.12685
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t46o_DS1_WFK
|
|
P newkpt: treating 30 bands with npw= 264 for ikpt= 1 by node 0
|
|
P newkpt: treating 30 bands with npw= 264 for ikpt= 1 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 264.000 264.000
|
|
|
|
- ( number of procs used in dmft ) = 1
|
|
|
|
|
|
******************************************
|
|
DFT+DMFT Method is used
|
|
******************************************
|
|
|
|
DMFT uses the Hubbard one solver
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 17, nstep: 2, nline: 10, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2 magn
|
|
(Edmft 1 0.01080862699)
|
|
(Edmft 2 0.01098314685)
|
|
|
|
== The DFT+DMFT occupation matrix for correlated electrons is ==
|
|
|
|
-------> For Correlated Atom 1
|
|
|
|
-- polarization spin component 1
|
|
0.98640 0.00165 0.01295 0.00165 -0.00000
|
|
0.00165 0.98640 0.00648 -0.00165 -0.01122
|
|
0.01295 0.00648 0.90477 0.00648 -0.00000
|
|
0.00165 -0.00165 0.00648 0.98640 0.01122
|
|
-0.00000 -0.01122 -0.00000 0.01122 0.90477
|
|
|
|
-- polarization spin component 2
|
|
0.97904 0.00179 -0.01194 0.00179 -0.00000
|
|
0.00179 0.97904 -0.00597 -0.00179 0.01034
|
|
-0.01194 -0.00597 0.57789 -0.00597 -0.00000
|
|
0.00179 -0.00179 -0.00597 0.97904 -0.01034
|
|
-0.00000 0.01034 -0.00000 -0.01034 0.57789
|
|
|
|
-------> For Correlated Atom 2
|
|
|
|
-- polarization spin component 1
|
|
0.97904 0.00179 -0.01194 0.00179 -0.00000
|
|
0.00179 0.97904 -0.00597 -0.00179 0.01034
|
|
-0.01194 -0.00597 0.57790 -0.00597 0.00000
|
|
0.00179 -0.00179 -0.00597 0.97904 -0.01034
|
|
-0.00000 0.01034 0.00000 -0.01034 0.57790
|
|
|
|
-- polarization spin component 2
|
|
0.98640 0.00165 0.01295 0.00165 -0.00000
|
|
0.00165 0.98640 0.00648 -0.00165 -0.01122
|
|
0.01295 0.00648 0.90477 0.00648 -0.00000
|
|
0.00165 -0.00165 0.00648 0.98640 0.01122
|
|
0.00000 -0.01122 -0.00000 0.01122 0.90477
|
|
|
|
ETOT 1 -370.50720210550 -3.71E+02 1.51E-25 4.01E+00 0.000
|
|
(Edmft 3 0.00957910285)
|
|
(Edmft 4 0.00990745093)
|
|
|
|
== The DFT+DMFT occupation matrix for correlated electrons is ==
|
|
|
|
-------> For Correlated Atom 1
|
|
|
|
-- polarization spin component 1
|
|
0.98187 0.00425 0.00225 0.00425 0.00000
|
|
0.00425 0.98187 0.00113 -0.00425 -0.00195
|
|
0.00225 0.00113 0.82802 0.00113 0.00000
|
|
0.00425 -0.00425 0.00113 0.98187 0.00195
|
|
0.00000 -0.00195 0.00000 0.00195 0.82802
|
|
|
|
-- polarization spin component 2
|
|
0.96878 0.00534 -0.03835 0.00534 0.00000
|
|
0.00534 0.96878 -0.01917 -0.00534 0.03321
|
|
-0.03835 -0.01917 0.48349 -0.01917 0.00000
|
|
0.00534 -0.00534 -0.01917 0.96878 -0.03321
|
|
0.00000 0.03321 0.00000 -0.03321 0.48349
|
|
|
|
-------> For Correlated Atom 2
|
|
|
|
-- polarization spin component 1
|
|
0.96878 0.00534 -0.03834 0.00534 0.00000
|
|
0.00534 0.96878 -0.01917 -0.00534 0.03321
|
|
-0.03834 -0.01917 0.48347 -0.01917 0.00000
|
|
0.00534 -0.00534 -0.01917 0.96878 -0.03321
|
|
0.00000 0.03321 0.00000 -0.03321 0.48347
|
|
|
|
-- polarization spin component 2
|
|
0.98187 0.00425 0.00225 0.00425 0.00000
|
|
0.00425 0.98187 0.00113 -0.00425 -0.00195
|
|
0.00225 0.00113 0.82793 0.00113 0.00000
|
|
0.00425 -0.00425 0.00113 0.98187 0.00195
|
|
-0.00000 -0.00195 0.00000 0.00195 0.82793
|
|
|
|
ETOT 2 -370.57350498760 -6.63E-02 3.48E-17 6.47E+00 0.000
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.98392795E-02 sigma(3 2)= 2.73726922E-04
|
|
sigma(2 2)= 1.98392795E-02 sigma(3 1)= 2.73726922E-04
|
|
sigma(3 3)= 1.98392795E-02 sigma(2 1)= -2.73726922E-04
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
density residual= 6.475E+00 exceeds tolvrs= 1.000E-08
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.9635000, 3.9635000, ]
|
|
- [ 3.9635000, 0.0000000, 3.9635000, ]
|
|
- [ 7.9270000, 7.9270000, 0.0000000, ]
|
|
lattice_lengths: [ 5.60524, 5.60524, 11.21047, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.4905575E+02
|
|
convergence: {deltae: -6.630E-02, res2: 6.475E+00, residm: 3.482E-17, diffor: 0.000E+00, }
|
|
etotal : -3.70573505E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.24924806E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.98392795E-02, -2.73726922E-04, 2.73726922E-04, ]
|
|
- [ -2.73726922E-04, 1.98392795E-02, 2.73726922E-04, ]
|
|
- [ 2.73726922E-04, 2.73726922E-04, 1.98392795E-02, ]
|
|
pressure_GPa: -5.8369E+02
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
|
|
- [ -1.9935E-17, 1.9935E-17, 5.0000E-01, Ni]
|
|
- [ 5.0000E-01, 5.0000E-01, 2.5000E-01, O]
|
|
- [ 5.0000E-01, 5.0000E-01, 7.5000E-01, O]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.30000 8.773860 8.047201 16.821061 0.726660
|
|
2 2.30000 8.047155 8.773695 16.820851 -0.726540
|
|
3 1.21105 1.848343 1.848303 3.696646 0.000040
|
|
4 1.21105 1.848343 1.848303 3.696646 0.000040
|
|
---------------------------------------------------------------------
|
|
Sum: 20.517702 20.517501 41.035203 0.000200
|
|
Total magnetization (from the atomic spheres): 0.000200
|
|
Total magnetization (exact up - dn): 0.000255
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 21.987878912015915
|
|
Compensation charge over fine fft grid = 21.669085990192912
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
-2.89518 -0.96521 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00068 -0.00068 0.00000 -0.00068 0.00000
|
|
-0.96521 -0.56916 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 -0.00018 0.00000 -0.00018 0.00000
|
|
0.00000 0.00000 -2.32934 -0.00062 0.00062 -0.52066 -0.00015 0.00015 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00062 -2.32934 -0.00062 -0.00015 -0.52066 -0.00015 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00062 -0.00062 -2.32934 0.00015 -0.00015 -0.52066 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.52066 -0.00015 0.00015 -0.32202 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00015 -0.52066 -0.00015 -0.00003 -0.32202 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00015 -0.00015 -0.52066 0.00003 -0.00003 -0.32202 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00068 0.00018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.39488 -0.00021 -0.00057 -0.00021 0.00000
|
|
-0.00068 -0.00018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 -0.39488 -0.00028 0.00021 0.00049
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00057 -0.00028 -0.40911 -0.00028 0.00000
|
|
-0.00068 -0.00018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 0.00021 -0.00028 -0.39488 -0.00049
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00049 0.00000 -0.00049 -0.40911
|
|
max. value= 2.90E+00, min. value= 0.00E+00
|
|
Atom # 1 - Spin component 2
|
|
-2.87572 -0.95660 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00006 0.00000 -0.00006 0.00000
|
|
-0.95660 -0.56869 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 0.00000 -2.30240 -0.00008 0.00008 -0.51282 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00008 -2.30240 -0.00008 -0.00002 -0.51282 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00008 -0.00008 -2.30240 0.00002 -0.00002 -0.51282 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.51282 -0.00002 0.00002 -0.32061 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00002 -0.51282 -0.00002 0.00001 -0.32061 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00002 -0.00002 -0.51282 -0.00001 0.00001 -0.32061 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 -0.37755 -0.00027 0.00015 -0.00027 0.00000
|
|
-0.00006 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 -0.37755 0.00007 0.00027 -0.00013
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 0.00007 -0.37444 0.00007 0.00000
|
|
-0.00006 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 0.00027 0.00007 -0.37755 0.00013
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00000 0.00013 -0.37444
|
|
max. value= 2.88E+00, min. value= 0.00E+00
|
|
Atom # 2 - Spin component 1
|
|
-2.87572 -0.95660 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00006 0.00000 -0.00006 0.00000
|
|
-0.95660 -0.56869 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 0.00000 -2.30240 -0.00008 0.00008 -0.51282 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00008 -2.30240 -0.00008 -0.00002 -0.51282 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00008 -0.00008 -2.30240 0.00002 -0.00002 -0.51282 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.51282 -0.00002 0.00002 -0.32061 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00002 -0.51282 -0.00002 0.00001 -0.32061 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00002 -0.00002 -0.51282 -0.00001 0.00001 -0.32061 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 -0.37754 -0.00027 0.00015 -0.00027 0.00000
|
|
-0.00006 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 -0.37754 0.00007 0.00027 -0.00013
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 0.00007 -0.37443 0.00007 0.00000
|
|
-0.00006 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 0.00027 0.00007 -0.37754 0.00013
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00000 0.00013 -0.37443
|
|
max. value= 2.88E+00, min. value= 0.00E+00
|
|
Atom # 2 - Spin component 2
|
|
-2.89517 -0.96521 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00068 -0.00068 0.00000 -0.00068 0.00000
|
|
-0.96521 -0.56916 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 -0.00018 0.00000 -0.00018 0.00000
|
|
0.00000 0.00000 -2.32934 -0.00062 0.00062 -0.52065 -0.00015 0.00015 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00062 -2.32934 -0.00062 -0.00015 -0.52065 -0.00015 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00062 -0.00062 -2.32934 0.00015 -0.00015 -0.52065 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.52065 -0.00015 0.00015 -0.32202 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00015 -0.52065 -0.00015 -0.00003 -0.32202 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00015 -0.00015 -0.52065 0.00003 -0.00003 -0.32202 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00068 0.00018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.39487 -0.00021 -0.00057 -0.00021 0.00000
|
|
-0.00068 -0.00018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 -0.39487 -0.00028 0.00021 0.00049
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00057 -0.00028 -0.40910 -0.00028 0.00000
|
|
-0.00068 -0.00018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 0.00021 -0.00028 -0.39487 -0.00049
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00049 0.00000 -0.00049 -0.40910
|
|
max. value= 2.90E+00, min. value= 0.00E+00
|
|
Atom # 3 - Spin component 1
|
|
0.65743 1.10810 -0.00027 0.00027 -0.00027 -0.00042 0.00042 -0.00042 -0.00027 0.00027 0.00000 0.00027 0.00000 -0.00029 0.00029 0.00000 0.00029 0.00000
|
|
1.10810 1.86468 -0.00044 0.00044 -0.00044 -0.00069 0.00069 -0.00069 -0.00040 0.00040 0.00000 0.00040 0.00000 -0.00042 0.00042 0.00000 0.00042 0.00000
|
|
-0.00027 -0.00044 -0.33873 -0.00093 0.00093 -0.39808 -0.00129 0.00129 0.00012 -0.00012 -0.00006 0.00001 -0.00011 0.00013 -0.00013 -0.00007 0.00001 -0.00012
|
|
0.00027 0.00044 -0.00093 -0.33873 -0.00093 -0.00129 -0.39808 -0.00129 0.00001 0.00012 -0.00013 0.00012 0.00000 0.00001 0.00013 -0.00014 0.00013 0.00000
|
|
-0.00027 -0.00044 0.00093 -0.00093 -0.33873 0.00129 -0.00129 -0.39808 0.00012 0.00001 -0.00006 -0.00012 0.00011 0.00013 0.00001 -0.00007 -0.00013 0.00012
|
|
-0.00042 -0.00069 -0.39808 -0.00129 0.00129 -0.43719 -0.00180 0.00180 0.00018 -0.00018 -0.00010 0.00001 -0.00016 0.00019 -0.00019 -0.00010 0.00001 -0.00018
|
|
0.00042 0.00069 -0.00129 -0.39808 -0.00129 -0.00180 -0.43719 -0.00180 0.00001 0.00018 -0.00019 0.00018 0.00000 0.00001 0.00019 -0.00020 0.00019 0.00000
|
|
-0.00042 -0.00069 0.00129 -0.00129 -0.39808 0.00180 -0.00180 -0.43719 0.00018 0.00001 -0.00010 -0.00018 0.00016 0.00019 0.00001 -0.00010 -0.00019 0.00018
|
|
-0.00027 -0.00040 0.00012 0.00001 0.00012 0.00018 0.00001 0.00018 -0.01942 -0.00010 -0.00012 -0.00010 0.00000 -0.01824 -0.00011 -0.00012 -0.00011 0.00000
|
|
0.00027 0.00040 -0.00012 0.00012 0.00001 -0.00018 0.00018 0.00001 -0.00010 -0.01942 -0.00006 0.00010 0.00010 -0.00011 -0.01824 -0.00006 0.00011 0.00011
|
|
0.00000 0.00000 -0.00006 -0.00013 -0.00006 -0.00010 -0.00019 -0.00010 -0.00012 -0.00006 -0.01945 -0.00006 0.00000 -0.00012 -0.00006 -0.01827 -0.00006 0.00000
|
|
0.00027 0.00040 0.00001 0.00012 -0.00012 0.00001 0.00018 -0.00018 -0.00010 0.00010 -0.00006 -0.01942 -0.00010 -0.00011 0.00011 -0.00006 -0.01824 -0.00011
|
|
0.00000 0.00000 -0.00011 0.00000 0.00011 -0.00016 0.00000 0.00016 0.00000 0.00010 0.00000 -0.00010 -0.01945 0.00000 0.00011 0.00000 -0.00011 -0.01827
|
|
-0.00029 -0.00042 0.00013 0.00001 0.00013 0.00019 0.00001 0.00019 -0.01824 -0.00011 -0.00012 -0.00011 0.00000 -0.01678 -0.00011 -0.00013 -0.00011 0.00000
|
|
0.00029 0.00042 -0.00013 0.00013 0.00001 -0.00019 0.00019 0.00001 -0.00011 -0.01824 -0.00006 0.00011 0.00011 -0.00011 -0.01678 -0.00007 0.00011 0.00011
|
|
0.00000 0.00000 -0.00007 -0.00014 -0.00007 -0.00010 -0.00020 -0.00010 -0.00012 -0.00006 -0.01827 -0.00006 0.00000 -0.00013 -0.00007 -0.01681 -0.00007 0.00000
|
|
0.00029 0.00042 0.00001 0.00013 -0.00013 0.00001 0.00019 -0.00019 -0.00011 0.00011 -0.00006 -0.01824 -0.00011 -0.00011 0.00011 -0.00007 -0.01678 -0.00011
|
|
0.00000 0.00000 -0.00012 0.00000 0.00012 -0.00018 0.00000 0.00018 0.00000 0.00011 0.00000 -0.00011 -0.01827 0.00000 0.00011 0.00000 -0.00011 -0.01681
|
|
max. value= 1.86E+00, min. value= 0.00E+00
|
|
Atom # 3 - Spin component 2
|
|
0.65743 1.10810 0.00027 -0.00027 0.00027 0.00042 -0.00042 0.00042 -0.00027 0.00027 0.00000 0.00027 0.00000 -0.00029 0.00029 0.00000 0.00029 0.00000
|
|
1.10810 1.86468 0.00044 -0.00044 0.00044 0.00069 -0.00069 0.00069 -0.00040 0.00040 0.00000 0.00040 0.00000 -0.00042 0.00042 0.00000 0.00042 0.00000
|
|
0.00027 0.00044 -0.33873 -0.00093 0.00093 -0.39808 -0.00129 0.00129 -0.00012 0.00012 0.00006 -0.00001 0.00011 -0.00013 0.00013 0.00007 -0.00001 0.00012
|
|
-0.00027 -0.00044 -0.00093 -0.33873 -0.00093 -0.00129 -0.39808 -0.00129 -0.00001 -0.00012 0.00013 -0.00012 0.00000 -0.00001 -0.00013 0.00014 -0.00013 0.00000
|
|
0.00027 0.00044 0.00093 -0.00093 -0.33873 0.00129 -0.00129 -0.39808 -0.00012 -0.00001 0.00006 0.00012 -0.00011 -0.00013 -0.00001 0.00007 0.00013 -0.00012
|
|
0.00042 0.00069 -0.39808 -0.00129 0.00129 -0.43719 -0.00180 0.00180 -0.00018 0.00018 0.00010 -0.00001 0.00016 -0.00019 0.00019 0.00010 -0.00001 0.00018
|
|
-0.00042 -0.00069 -0.00129 -0.39808 -0.00129 -0.00180 -0.43719 -0.00180 -0.00001 -0.00018 0.00019 -0.00018 0.00000 -0.00001 -0.00019 0.00020 -0.00019 0.00000
|
|
0.00042 0.00069 0.00129 -0.00129 -0.39808 0.00180 -0.00180 -0.43719 -0.00018 -0.00001 0.00010 0.00018 -0.00016 -0.00019 -0.00001 0.00010 0.00019 -0.00018
|
|
-0.00027 -0.00040 -0.00012 -0.00001 -0.00012 -0.00018 -0.00001 -0.00018 -0.01942 -0.00010 -0.00012 -0.00010 0.00000 -0.01824 -0.00011 -0.00012 -0.00011 0.00000
|
|
0.00027 0.00040 0.00012 -0.00012 -0.00001 0.00018 -0.00018 -0.00001 -0.00010 -0.01942 -0.00006 0.00010 0.00010 -0.00011 -0.01824 -0.00006 0.00011 0.00011
|
|
0.00000 0.00000 0.00006 0.00013 0.00006 0.00010 0.00019 0.00010 -0.00012 -0.00006 -0.01945 -0.00006 0.00000 -0.00012 -0.00006 -0.01827 -0.00006 0.00000
|
|
0.00027 0.00040 -0.00001 -0.00012 0.00012 -0.00001 -0.00018 0.00018 -0.00010 0.00010 -0.00006 -0.01942 -0.00010 -0.00011 0.00011 -0.00006 -0.01824 -0.00011
|
|
0.00000 0.00000 0.00011 0.00000 -0.00011 0.00016 0.00000 -0.00016 0.00000 0.00010 0.00000 -0.00010 -0.01945 0.00000 0.00011 0.00000 -0.00011 -0.01827
|
|
-0.00029 -0.00042 -0.00013 -0.00001 -0.00013 -0.00019 -0.00001 -0.00019 -0.01824 -0.00011 -0.00012 -0.00011 0.00000 -0.01678 -0.00011 -0.00013 -0.00011 0.00000
|
|
0.00029 0.00042 0.00013 -0.00013 -0.00001 0.00019 -0.00019 -0.00001 -0.00011 -0.01824 -0.00006 0.00011 0.00011 -0.00011 -0.01678 -0.00007 0.00011 0.00011
|
|
0.00000 0.00000 0.00007 0.00014 0.00007 0.00010 0.00020 0.00010 -0.00012 -0.00006 -0.01827 -0.00006 0.00000 -0.00013 -0.00007 -0.01681 -0.00007 0.00000
|
|
0.00029 0.00042 -0.00001 -0.00013 0.00013 -0.00001 -0.00019 0.00019 -0.00011 0.00011 -0.00006 -0.01824 -0.00011 -0.00011 0.00011 -0.00007 -0.01678 -0.00011
|
|
0.00000 0.00000 0.00012 0.00000 -0.00012 0.00018 0.00000 -0.00018 0.00000 0.00011 0.00000 -0.00011 -0.01827 0.00000 0.00011 0.00000 -0.00011 -0.01681
|
|
max. value= 1.86E+00, min. value= 0.00E+00
|
|
Atom # 4 - Spin component 1
|
|
0.65743 1.10810 0.00027 -0.00027 0.00027 0.00042 -0.00042 0.00042 -0.00027 0.00027 0.00000 0.00027 0.00000 -0.00029 0.00029 0.00000 0.00029 0.00000
|
|
1.10810 1.86468 0.00044 -0.00044 0.00044 0.00069 -0.00069 0.00069 -0.00040 0.00040 0.00000 0.00040 0.00000 -0.00042 0.00042 0.00000 0.00042 0.00000
|
|
0.00027 0.00044 -0.33873 -0.00093 0.00093 -0.39808 -0.00129 0.00129 -0.00012 0.00012 0.00006 -0.00001 0.00011 -0.00013 0.00013 0.00007 -0.00001 0.00012
|
|
-0.00027 -0.00044 -0.00093 -0.33873 -0.00093 -0.00129 -0.39808 -0.00129 -0.00001 -0.00012 0.00013 -0.00012 0.00000 -0.00001 -0.00013 0.00014 -0.00013 0.00000
|
|
0.00027 0.00044 0.00093 -0.00093 -0.33873 0.00129 -0.00129 -0.39808 -0.00012 -0.00001 0.00006 0.00012 -0.00011 -0.00013 -0.00001 0.00007 0.00013 -0.00012
|
|
0.00042 0.00069 -0.39808 -0.00129 0.00129 -0.43719 -0.00180 0.00180 -0.00018 0.00018 0.00010 -0.00001 0.00016 -0.00019 0.00019 0.00010 -0.00001 0.00018
|
|
-0.00042 -0.00069 -0.00129 -0.39808 -0.00129 -0.00180 -0.43719 -0.00180 -0.00001 -0.00018 0.00019 -0.00018 0.00000 -0.00001 -0.00019 0.00020 -0.00019 0.00000
|
|
0.00042 0.00069 0.00129 -0.00129 -0.39808 0.00180 -0.00180 -0.43719 -0.00018 -0.00001 0.00010 0.00018 -0.00016 -0.00019 -0.00001 0.00010 0.00019 -0.00018
|
|
-0.00027 -0.00040 -0.00012 -0.00001 -0.00012 -0.00018 -0.00001 -0.00018 -0.01942 -0.00010 -0.00012 -0.00010 0.00000 -0.01824 -0.00011 -0.00012 -0.00011 0.00000
|
|
0.00027 0.00040 0.00012 -0.00012 -0.00001 0.00018 -0.00018 -0.00001 -0.00010 -0.01942 -0.00006 0.00010 0.00010 -0.00011 -0.01824 -0.00006 0.00011 0.00011
|
|
0.00000 0.00000 0.00006 0.00013 0.00006 0.00010 0.00019 0.00010 -0.00012 -0.00006 -0.01945 -0.00006 0.00000 -0.00012 -0.00006 -0.01827 -0.00006 0.00000
|
|
0.00027 0.00040 -0.00001 -0.00012 0.00012 -0.00001 -0.00018 0.00018 -0.00010 0.00010 -0.00006 -0.01942 -0.00010 -0.00011 0.00011 -0.00006 -0.01824 -0.00011
|
|
0.00000 0.00000 0.00011 0.00000 -0.00011 0.00016 0.00000 -0.00016 0.00000 0.00010 0.00000 -0.00010 -0.01945 0.00000 0.00011 0.00000 -0.00011 -0.01827
|
|
-0.00029 -0.00042 -0.00013 -0.00001 -0.00013 -0.00019 -0.00001 -0.00019 -0.01824 -0.00011 -0.00012 -0.00011 0.00000 -0.01678 -0.00011 -0.00013 -0.00011 0.00000
|
|
0.00029 0.00042 0.00013 -0.00013 -0.00001 0.00019 -0.00019 -0.00001 -0.00011 -0.01824 -0.00006 0.00011 0.00011 -0.00011 -0.01678 -0.00007 0.00011 0.00011
|
|
0.00000 0.00000 0.00007 0.00014 0.00007 0.00010 0.00020 0.00010 -0.00012 -0.00006 -0.01827 -0.00006 0.00000 -0.00013 -0.00007 -0.01681 -0.00007 0.00000
|
|
0.00029 0.00042 -0.00001 -0.00013 0.00013 -0.00001 -0.00019 0.00019 -0.00011 0.00011 -0.00006 -0.01824 -0.00011 -0.00011 0.00011 -0.00007 -0.01678 -0.00011
|
|
0.00000 0.00000 0.00012 0.00000 -0.00012 0.00018 0.00000 -0.00018 0.00000 0.00011 0.00000 -0.00011 -0.01827 0.00000 0.00011 0.00000 -0.00011 -0.01681
|
|
max. value= 1.86E+00, min. value= 0.00E+00
|
|
Atom # 4 - Spin component 2
|
|
0.65743 1.10810 -0.00027 0.00027 -0.00027 -0.00042 0.00042 -0.00042 -0.00027 0.00027 0.00000 0.00027 0.00000 -0.00029 0.00029 0.00000 0.00029 0.00000
|
|
1.10810 1.86468 -0.00044 0.00044 -0.00044 -0.00069 0.00069 -0.00069 -0.00040 0.00040 0.00000 0.00040 0.00000 -0.00042 0.00042 0.00000 0.00042 0.00000
|
|
-0.00027 -0.00044 -0.33873 -0.00093 0.00093 -0.39808 -0.00129 0.00129 0.00012 -0.00012 -0.00006 0.00001 -0.00011 0.00013 -0.00013 -0.00007 0.00001 -0.00012
|
|
0.00027 0.00044 -0.00093 -0.33873 -0.00093 -0.00129 -0.39808 -0.00129 0.00001 0.00012 -0.00013 0.00012 0.00000 0.00001 0.00013 -0.00014 0.00013 0.00000
|
|
-0.00027 -0.00044 0.00093 -0.00093 -0.33873 0.00129 -0.00129 -0.39808 0.00012 0.00001 -0.00006 -0.00012 0.00011 0.00013 0.00001 -0.00007 -0.00013 0.00012
|
|
-0.00042 -0.00069 -0.39808 -0.00129 0.00129 -0.43719 -0.00180 0.00180 0.00018 -0.00018 -0.00010 0.00001 -0.00016 0.00019 -0.00019 -0.00010 0.00001 -0.00018
|
|
0.00042 0.00069 -0.00129 -0.39808 -0.00129 -0.00180 -0.43719 -0.00180 0.00001 0.00018 -0.00019 0.00018 0.00000 0.00001 0.00019 -0.00020 0.00019 0.00000
|
|
-0.00042 -0.00069 0.00129 -0.00129 -0.39808 0.00180 -0.00180 -0.43719 0.00018 0.00001 -0.00010 -0.00018 0.00016 0.00019 0.00001 -0.00010 -0.00019 0.00018
|
|
-0.00027 -0.00040 0.00012 0.00001 0.00012 0.00018 0.00001 0.00018 -0.01942 -0.00010 -0.00012 -0.00010 0.00000 -0.01824 -0.00011 -0.00012 -0.00011 0.00000
|
|
0.00027 0.00040 -0.00012 0.00012 0.00001 -0.00018 0.00018 0.00001 -0.00010 -0.01942 -0.00006 0.00010 0.00010 -0.00011 -0.01824 -0.00006 0.00011 0.00011
|
|
0.00000 0.00000 -0.00006 -0.00013 -0.00006 -0.00010 -0.00019 -0.00010 -0.00012 -0.00006 -0.01945 -0.00006 0.00000 -0.00012 -0.00006 -0.01827 -0.00006 0.00000
|
|
0.00027 0.00040 0.00001 0.00012 -0.00012 0.00001 0.00018 -0.00018 -0.00010 0.00010 -0.00006 -0.01942 -0.00010 -0.00011 0.00011 -0.00006 -0.01824 -0.00011
|
|
0.00000 0.00000 -0.00011 0.00000 0.00011 -0.00016 0.00000 0.00016 0.00000 0.00010 0.00000 -0.00010 -0.01945 0.00000 0.00011 0.00000 -0.00011 -0.01827
|
|
-0.00029 -0.00042 0.00013 0.00001 0.00013 0.00019 0.00001 0.00019 -0.01824 -0.00011 -0.00012 -0.00011 0.00000 -0.01678 -0.00011 -0.00013 -0.00011 0.00000
|
|
0.00029 0.00042 -0.00013 0.00013 0.00001 -0.00019 0.00019 0.00001 -0.00011 -0.01824 -0.00006 0.00011 0.00011 -0.00011 -0.01678 -0.00007 0.00011 0.00011
|
|
0.00000 0.00000 -0.00007 -0.00014 -0.00007 -0.00010 -0.00020 -0.00010 -0.00012 -0.00006 -0.01827 -0.00006 0.00000 -0.00013 -0.00007 -0.01681 -0.00007 0.00000
|
|
0.00029 0.00042 0.00001 0.00013 -0.00013 0.00001 0.00019 -0.00019 -0.00011 0.00011 -0.00006 -0.01824 -0.00011 -0.00011 0.00011 -0.00007 -0.01678 -0.00011
|
|
0.00000 0.00000 -0.00012 0.00000 0.00012 -0.00018 0.00000 0.00018 0.00000 0.00011 0.00000 -0.00011 -0.01827 0.00000 0.00011 0.00000 -0.00011 -0.01681
|
|
max. value= 1.86E+00, min. value= 0.00E+00
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
0.99182 -0.01466 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00381 0.00381 0.00000 0.00381 0.00000
|
|
-0.01466 0.12697 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00770 -0.00770 0.00000 -0.00770 0.00000
|
|
0.00000 0.00000 0.84270 -0.00203 0.00203 0.22716 0.00221 -0.00221 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00203 0.84270 -0.00203 0.00221 0.22716 0.00221 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00203 -0.00203 0.84270 -0.00221 0.00221 0.22716 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.22716 0.00221 -0.00221 0.15362 0.00555 -0.00555 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00221 0.22716 0.00221 0.00555 0.15362 0.00555 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00221 0.00221 0.22716 -0.00555 0.00555 0.15362 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00381 0.00770 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.91372 -0.00313 0.00128 -0.00313 0.00000
|
|
0.00381 -0.00770 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00313 0.91372 0.00064 0.00313 -0.00111
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00128 0.00064 0.79210 0.00064 0.00000
|
|
0.00381 -0.00770 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00313 0.00313 0.00064 0.91372 0.00111
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00111 0.00000 0.00111 0.79210
|
|
max. value= 9.92E-01, min. value= 0.00E+00
|
|
Atom # 1 - Spin component 2
|
|
0.98965 -0.01079 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00407 0.00407 0.00000 0.00407 0.00000
|
|
-0.01079 0.12098 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00824 -0.00824 0.00000 -0.00824 0.00000
|
|
0.00000 0.00000 0.84045 -0.00227 0.00227 0.23082 0.00274 -0.00274 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00227 0.84045 -0.00227 0.00274 0.23082 0.00274 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00227 -0.00227 0.84045 -0.00274 0.00274 0.23082 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.23082 0.00274 -0.00274 0.15043 0.00436 -0.00436 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00274 0.23082 0.00274 0.00436 0.15043 0.00436 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00274 0.00274 0.23082 -0.00436 0.00436 0.15043 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00407 0.00824 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.89714 -0.00252 -0.03651 -0.00252 0.00000
|
|
0.00407 -0.00824 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00252 0.89714 -0.01826 0.00252 0.03162
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03651 -0.01826 0.46029 -0.01826 0.00000
|
|
0.00407 -0.00824 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00252 0.00252 -0.01826 0.89714 -0.03162
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03162 0.00000 -0.03162 0.46029
|
|
max. value= 9.90E-01, min. value= 0.00E+00
|
|
Atom # 2 - Spin component 1
|
|
0.98965 -0.01079 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00407 0.00407 0.00000 0.00407 0.00000
|
|
-0.01079 0.12098 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00825 -0.00825 0.00000 -0.00825 0.00000
|
|
0.00000 0.00000 0.84045 -0.00227 0.00227 0.23082 0.00274 -0.00274 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00227 0.84045 -0.00227 0.00274 0.23082 0.00274 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00227 -0.00227 0.84045 -0.00274 0.00274 0.23082 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.23082 0.00274 -0.00274 0.15043 0.00437 -0.00437 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00274 0.23082 0.00274 0.00437 0.15043 0.00437 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00274 0.00274 0.23082 -0.00437 0.00437 0.15043 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00407 0.00825 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.89714 -0.00252 -0.03651 -0.00252 0.00000
|
|
0.00407 -0.00825 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00252 0.89714 -0.01826 0.00252 0.03162
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03651 -0.01826 0.46027 -0.01826 0.00000
|
|
0.00407 -0.00825 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00252 0.00252 -0.01826 0.89714 -0.03162
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03162 0.00000 -0.03162 0.46027
|
|
max. value= 9.90E-01, min. value= 0.00E+00
|
|
Atom # 2 - Spin component 2
|
|
0.99182 -0.01466 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00381 0.00381 0.00000 0.00381 0.00000
|
|
-0.01466 0.12697 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00770 -0.00770 0.00000 -0.00770 0.00000
|
|
0.00000 0.00000 0.84270 -0.00203 0.00203 0.22716 0.00221 -0.00221 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00203 0.84270 -0.00203 0.00221 0.22716 0.00221 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00203 -0.00203 0.84270 -0.00221 0.00221 0.22716 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.22716 0.00221 -0.00221 0.15362 0.00555 -0.00555 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00221 0.22716 0.00221 0.00555 0.15362 0.00555 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00221 0.00221 0.22716 -0.00555 0.00555 0.15362 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00381 0.00770 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.91372 -0.00313 0.00128 -0.00313 0.00000
|
|
0.00381 -0.00770 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00313 0.91372 0.00064 0.00313 -0.00111
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00128 0.00064 0.79202 0.00064 0.00000
|
|
0.00381 -0.00770 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00313 0.00313 0.00064 0.91372 0.00111
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00111 0.00000 0.00111 0.79202
|
|
max. value= 9.92E-01, min. value= 0.00E+00
|
|
Atom # 3 - Spin component 1
|
|
1.20923 -0.09870 -0.00503 0.00503 -0.00503 0.00155 -0.00155 0.00155 0.01522 -0.01522 0.00000 -0.01522 0.00000 -0.01376 0.01376 0.00000 0.01376 0.00000
|
|
-0.09870 0.03586 0.00195 -0.00195 0.00195 0.00087 -0.00087 0.00087 -0.02849 0.02849 0.00000 0.02849 0.00000 0.02832 -0.02832 0.00000 -0.02832 0.00000
|
|
-0.00503 0.00195 2.20884 0.03749 -0.03749 -0.72809 -0.02614 0.02614 0.00550 -0.00550 -0.00261 0.00387 -0.00451 -0.00640 0.00640 0.00332 -0.00402 0.00575
|
|
0.00503 -0.00195 0.03749 2.20884 0.03749 -0.02614 -0.72809 -0.02614 0.00387 0.00550 -0.00521 0.00550 0.00000 -0.00402 -0.00640 0.00664 -0.00640 0.00000
|
|
-0.00503 0.00195 -0.03749 0.03749 2.20884 0.02614 -0.02614 -0.72809 0.00550 0.00387 -0.00261 -0.00550 0.00451 -0.00640 -0.00402 0.00332 0.00640 -0.00575
|
|
0.00155 0.00087 -0.72809 -0.02614 0.02614 0.24960 0.01459 -0.01459 -0.00331 0.00331 0.00195 -0.00013 0.00338 0.00362 -0.00362 -0.00231 0.00012 -0.00399
|
|
-0.00155 -0.00087 -0.02614 -0.72809 -0.02614 0.01459 0.24960 0.01459 -0.00013 -0.00331 0.00390 -0.00331 0.00000 0.00012 0.00362 -0.00461 0.00362 0.00000
|
|
0.00155 0.00087 0.02614 -0.02614 -0.72809 -0.01459 0.01459 0.24960 -0.00331 -0.00013 0.00195 0.00331 -0.00338 0.00362 0.00012 -0.00231 -0.00362 0.00399
|
|
0.01522 -0.02849 0.00550 0.00387 0.00550 -0.00331 -0.00013 -0.00331 0.18709 -0.06648 -0.04591 -0.06648 0.00000 -0.18440 0.06520 0.04653 0.06520 0.00000
|
|
-0.01522 0.02849 -0.00550 0.00550 0.00387 0.00331 -0.00331 -0.00013 -0.06648 0.18709 -0.02295 0.06648 0.03976 0.06520 -0.18440 0.02327 -0.06520 -0.04030
|
|
0.00000 0.00000 -0.00261 -0.00521 -0.00261 0.00195 0.00390 0.00195 -0.04591 -0.02295 0.29819 -0.02295 0.00000 0.04499 0.02249 -0.31590 0.02249 0.00000
|
|
-0.01522 0.02849 0.00387 0.00550 -0.00550 -0.00013 -0.00331 0.00331 -0.06648 0.06648 -0.02295 0.18709 -0.03976 0.06520 -0.06520 0.02327 -0.18440 0.04030
|
|
0.00000 0.00000 -0.00451 0.00000 0.00451 0.00338 0.00000 -0.00338 0.00000 0.03976 0.00000 -0.03976 0.29819 0.00000 -0.03896 0.00000 0.03896 -0.31590
|
|
-0.01376 0.02832 -0.00640 -0.00402 -0.00640 0.00362 0.00012 0.00362 -0.18440 0.06520 0.04499 0.06520 0.00000 0.18299 -0.06390 -0.04565 -0.06390 0.00000
|
|
0.01376 -0.02832 0.00640 -0.00640 -0.00402 -0.00362 0.00362 0.00012 0.06520 -0.18440 0.02249 -0.06520 -0.03896 -0.06390 0.18299 -0.02283 0.06390 0.03954
|
|
0.00000 0.00000 0.00332 0.00664 0.00332 -0.00231 -0.00461 -0.00231 0.04653 0.02327 -0.31590 0.02327 0.00000 -0.04565 -0.02283 0.33589 -0.02283 0.00000
|
|
0.01376 -0.02832 -0.00402 -0.00640 0.00640 0.00012 0.00362 -0.00362 0.06520 -0.06520 0.02249 -0.18440 0.03896 -0.06390 0.06390 -0.02283 0.18299 -0.03954
|
|
0.00000 0.00000 0.00575 0.00000 -0.00575 -0.00399 0.00000 0.00399 0.00000 -0.04030 0.00000 0.04030 -0.31590 0.00000 0.03954 0.00000 -0.03954 0.33589
|
|
max. value= 2.21E+00, min. value= 0.00E+00
|
|
Atom # 3 - Spin component 2
|
|
1.20923 -0.09870 0.00502 -0.00502 0.00502 -0.00155 0.00155 -0.00155 0.01522 -0.01522 0.00000 -0.01522 0.00000 -0.01376 0.01376 0.00000 0.01376 0.00000
|
|
-0.09870 0.03586 -0.00194 0.00194 -0.00194 -0.00088 0.00088 -0.00088 -0.02848 0.02848 0.00000 0.02848 0.00000 0.02832 -0.02832 0.00000 -0.02832 0.00000
|
|
0.00502 -0.00194 2.20879 0.03750 -0.03750 -0.72808 -0.02614 0.02614 -0.00551 0.00551 0.00262 -0.00387 0.00453 0.00641 -0.00641 -0.00333 0.00402 -0.00577
|
|
-0.00502 0.00194 0.03750 2.20879 0.03750 -0.02614 -0.72808 -0.02614 -0.00387 -0.00551 0.00523 -0.00551 0.00000 0.00402 0.00641 -0.00666 0.00641 0.00000
|
|
0.00502 -0.00194 -0.03750 0.03750 2.20879 0.02614 -0.02614 -0.72808 -0.00551 -0.00387 0.00262 0.00551 -0.00453 0.00641 0.00402 -0.00333 -0.00641 0.00577
|
|
-0.00155 -0.00088 -0.72808 -0.02614 0.02614 0.24960 0.01459 -0.01459 0.00331 -0.00331 -0.00195 0.00013 -0.00338 -0.00363 0.00363 0.00231 -0.00012 0.00400
|
|
0.00155 0.00088 -0.02614 -0.72808 -0.02614 0.01459 0.24960 0.01459 0.00013 0.00331 -0.00390 0.00331 0.00000 -0.00012 -0.00363 0.00462 -0.00363 0.00000
|
|
-0.00155 -0.00088 0.02614 -0.02614 -0.72808 -0.01459 0.01459 0.24960 0.00331 0.00013 -0.00195 -0.00331 0.00338 -0.00363 -0.00012 0.00231 0.00363 -0.00400
|
|
0.01522 -0.02848 -0.00551 -0.00387 -0.00551 0.00331 0.00013 0.00331 0.18709 -0.06648 -0.04591 -0.06648 0.00000 -0.18440 0.06520 0.04653 0.06520 0.00000
|
|
-0.01522 0.02848 0.00551 -0.00551 -0.00387 -0.00331 0.00331 0.00013 -0.06648 0.18709 -0.02295 0.06648 0.03976 0.06520 -0.18440 0.02327 -0.06520 -0.04030
|
|
0.00000 0.00000 0.00262 0.00523 0.00262 -0.00195 -0.00390 -0.00195 -0.04591 -0.02295 0.29819 -0.02295 0.00000 0.04498 0.02249 -0.31590 0.02249 0.00000
|
|
-0.01522 0.02848 -0.00387 -0.00551 0.00551 0.00013 0.00331 -0.00331 -0.06648 0.06648 -0.02295 0.18709 -0.03976 0.06520 -0.06520 0.02327 -0.18440 0.04030
|
|
0.00000 0.00000 0.00453 0.00000 -0.00453 -0.00338 0.00000 0.00338 0.00000 0.03976 0.00000 -0.03976 0.29819 0.00000 -0.03896 0.00000 0.03896 -0.31590
|
|
-0.01376 0.02832 0.00641 0.00402 0.00641 -0.00363 -0.00012 -0.00363 -0.18440 0.06520 0.04498 0.06520 0.00000 0.18299 -0.06390 -0.04565 -0.06390 0.00000
|
|
0.01376 -0.02832 -0.00641 0.00641 0.00402 0.00363 -0.00363 -0.00012 0.06520 -0.18440 0.02249 -0.06520 -0.03896 -0.06390 0.18299 -0.02283 0.06390 0.03954
|
|
0.00000 0.00000 -0.00333 -0.00666 -0.00333 0.00231 0.00462 0.00231 0.04653 0.02327 -0.31590 0.02327 0.00000 -0.04565 -0.02283 0.33588 -0.02283 0.00000
|
|
0.01376 -0.02832 0.00402 0.00641 -0.00641 -0.00012 -0.00363 0.00363 0.06520 -0.06520 0.02249 -0.18440 0.03896 -0.06390 0.06390 -0.02283 0.18299 -0.03954
|
|
0.00000 0.00000 -0.00577 0.00000 0.00577 0.00400 0.00000 -0.00400 0.00000 -0.04030 0.00000 0.04030 -0.31590 0.00000 0.03954 0.00000 -0.03954 0.33588
|
|
max. value= 2.21E+00, min. value= 0.00E+00
|
|
Atom # 4 - Spin component 1
|
|
1.20923 -0.09870 0.00503 -0.00503 0.00503 -0.00155 0.00155 -0.00155 0.01522 -0.01522 0.00000 -0.01522 0.00000 -0.01376 0.01376 0.00000 0.01376 0.00000
|
|
-0.09870 0.03586 -0.00195 0.00195 -0.00195 -0.00087 0.00087 -0.00087 -0.02849 0.02849 0.00000 0.02849 0.00000 0.02832 -0.02832 0.00000 -0.02832 0.00000
|
|
0.00503 -0.00195 2.20884 0.03749 -0.03749 -0.72809 -0.02614 0.02614 -0.00550 0.00550 0.00261 -0.00387 0.00451 0.00640 -0.00640 -0.00332 0.00402 -0.00575
|
|
-0.00503 0.00195 0.03749 2.20884 0.03749 -0.02614 -0.72809 -0.02614 -0.00387 -0.00550 0.00521 -0.00550 0.00000 0.00402 0.00640 -0.00664 0.00640 0.00000
|
|
0.00503 -0.00195 -0.03749 0.03749 2.20884 0.02614 -0.02614 -0.72809 -0.00550 -0.00387 0.00261 0.00550 -0.00451 0.00640 0.00402 -0.00332 -0.00640 0.00575
|
|
-0.00155 -0.00087 -0.72809 -0.02614 0.02614 0.24960 0.01459 -0.01459 0.00331 -0.00331 -0.00195 0.00013 -0.00338 -0.00362 0.00362 0.00231 -0.00012 0.00399
|
|
0.00155 0.00087 -0.02614 -0.72809 -0.02614 0.01459 0.24960 0.01459 0.00013 0.00331 -0.00390 0.00331 0.00000 -0.00012 -0.00362 0.00461 -0.00362 0.00000
|
|
-0.00155 -0.00087 0.02614 -0.02614 -0.72809 -0.01459 0.01459 0.24960 0.00331 0.00013 -0.00195 -0.00331 0.00338 -0.00362 -0.00012 0.00231 0.00362 -0.00399
|
|
0.01522 -0.02849 -0.00550 -0.00387 -0.00550 0.00331 0.00013 0.00331 0.18709 -0.06648 -0.04591 -0.06648 0.00000 -0.18440 0.06520 0.04653 0.06520 0.00000
|
|
-0.01522 0.02849 0.00550 -0.00550 -0.00387 -0.00331 0.00331 0.00013 -0.06648 0.18709 -0.02295 0.06648 0.03976 0.06520 -0.18440 0.02327 -0.06520 -0.04030
|
|
0.00000 0.00000 0.00261 0.00521 0.00261 -0.00195 -0.00390 -0.00195 -0.04591 -0.02295 0.29819 -0.02295 0.00000 0.04499 0.02249 -0.31590 0.02249 0.00000
|
|
-0.01522 0.02849 -0.00387 -0.00550 0.00550 0.00013 0.00331 -0.00331 -0.06648 0.06648 -0.02295 0.18709 -0.03976 0.06520 -0.06520 0.02327 -0.18440 0.04030
|
|
0.00000 0.00000 0.00451 0.00000 -0.00451 -0.00338 0.00000 0.00338 0.00000 0.03976 0.00000 -0.03976 0.29819 0.00000 -0.03896 0.00000 0.03896 -0.31590
|
|
-0.01376 0.02832 0.00640 0.00402 0.00640 -0.00362 -0.00012 -0.00362 -0.18440 0.06520 0.04499 0.06520 0.00000 0.18299 -0.06390 -0.04565 -0.06390 0.00000
|
|
0.01376 -0.02832 -0.00640 0.00640 0.00402 0.00362 -0.00362 -0.00012 0.06520 -0.18440 0.02249 -0.06520 -0.03896 -0.06390 0.18299 -0.02283 0.06390 0.03954
|
|
0.00000 0.00000 -0.00332 -0.00664 -0.00332 0.00231 0.00461 0.00231 0.04653 0.02327 -0.31590 0.02327 0.00000 -0.04565 -0.02283 0.33589 -0.02283 0.00000
|
|
0.01376 -0.02832 0.00402 0.00640 -0.00640 -0.00012 -0.00362 0.00362 0.06520 -0.06520 0.02249 -0.18440 0.03896 -0.06390 0.06390 -0.02283 0.18299 -0.03954
|
|
0.00000 0.00000 -0.00575 0.00000 0.00575 0.00399 0.00000 -0.00399 0.00000 -0.04030 0.00000 0.04030 -0.31590 0.00000 0.03954 0.00000 -0.03954 0.33589
|
|
max. value= 2.21E+00, min. value= 0.00E+00
|
|
Atom # 4 - Spin component 2
|
|
1.20923 -0.09870 -0.00502 0.00502 -0.00502 0.00155 -0.00155 0.00155 0.01522 -0.01522 0.00000 -0.01522 0.00000 -0.01376 0.01376 0.00000 0.01376 0.00000
|
|
-0.09870 0.03586 0.00194 -0.00194 0.00194 0.00088 -0.00088 0.00088 -0.02848 0.02848 0.00000 0.02848 0.00000 0.02832 -0.02832 0.00000 -0.02832 0.00000
|
|
-0.00502 0.00194 2.20879 0.03750 -0.03750 -0.72808 -0.02614 0.02614 0.00551 -0.00551 -0.00262 0.00387 -0.00453 -0.00641 0.00641 0.00333 -0.00402 0.00577
|
|
0.00502 -0.00194 0.03750 2.20879 0.03750 -0.02614 -0.72808 -0.02614 0.00387 0.00551 -0.00523 0.00551 0.00000 -0.00402 -0.00641 0.00666 -0.00641 0.00000
|
|
-0.00502 0.00194 -0.03750 0.03750 2.20879 0.02614 -0.02614 -0.72808 0.00551 0.00387 -0.00262 -0.00551 0.00453 -0.00641 -0.00402 0.00333 0.00641 -0.00577
|
|
0.00155 0.00088 -0.72808 -0.02614 0.02614 0.24960 0.01459 -0.01459 -0.00331 0.00331 0.00195 -0.00013 0.00338 0.00363 -0.00363 -0.00231 0.00012 -0.00400
|
|
-0.00155 -0.00088 -0.02614 -0.72808 -0.02614 0.01459 0.24960 0.01459 -0.00013 -0.00331 0.00390 -0.00331 0.00000 0.00012 0.00363 -0.00462 0.00363 0.00000
|
|
0.00155 0.00088 0.02614 -0.02614 -0.72808 -0.01459 0.01459 0.24960 -0.00331 -0.00013 0.00195 0.00331 -0.00338 0.00363 0.00012 -0.00231 -0.00363 0.00400
|
|
0.01522 -0.02848 0.00551 0.00387 0.00551 -0.00331 -0.00013 -0.00331 0.18709 -0.06648 -0.04591 -0.06648 0.00000 -0.18440 0.06520 0.04653 0.06520 0.00000
|
|
-0.01522 0.02848 -0.00551 0.00551 0.00387 0.00331 -0.00331 -0.00013 -0.06648 0.18709 -0.02295 0.06648 0.03976 0.06520 -0.18440 0.02327 -0.06520 -0.04030
|
|
0.00000 0.00000 -0.00262 -0.00523 -0.00262 0.00195 0.00390 0.00195 -0.04591 -0.02295 0.29819 -0.02295 0.00000 0.04498 0.02249 -0.31590 0.02249 0.00000
|
|
-0.01522 0.02848 0.00387 0.00551 -0.00551 -0.00013 -0.00331 0.00331 -0.06648 0.06648 -0.02295 0.18709 -0.03976 0.06520 -0.06520 0.02327 -0.18440 0.04030
|
|
0.00000 0.00000 -0.00453 0.00000 0.00453 0.00338 0.00000 -0.00338 0.00000 0.03976 0.00000 -0.03976 0.29819 0.00000 -0.03896 0.00000 0.03896 -0.31590
|
|
-0.01376 0.02832 -0.00641 -0.00402 -0.00641 0.00363 0.00012 0.00363 -0.18440 0.06520 0.04498 0.06520 0.00000 0.18299 -0.06390 -0.04565 -0.06390 0.00000
|
|
0.01376 -0.02832 0.00641 -0.00641 -0.00402 -0.00363 0.00363 0.00012 0.06520 -0.18440 0.02249 -0.06520 -0.03896 -0.06390 0.18299 -0.02283 0.06390 0.03954
|
|
0.00000 0.00000 0.00333 0.00666 0.00333 -0.00231 -0.00462 -0.00231 0.04653 0.02327 -0.31590 0.02327 0.00000 -0.04565 -0.02283 0.33588 -0.02283 0.00000
|
|
0.01376 -0.02832 -0.00402 -0.00641 0.00641 0.00012 0.00363 -0.00363 0.06520 -0.06520 0.02249 -0.18440 0.03896 -0.06390 0.06390 -0.02283 0.18299 -0.03954
|
|
0.00000 0.00000 0.00577 0.00000 -0.00577 -0.00400 0.00000 0.00400 0.00000 -0.04030 0.00000 0.04030 -0.31590 0.00000 0.03954 0.00000 -0.03954 0.33588
|
|
max. value= 2.21E+00, min. value= 0.00E+00
|
|
|
|
"PAW+U" part of augmentation waves occupancies Rhoij:
|
|
Atom # 1 - L=2 ONLY - Spin component 1
|
|
0.91372 -0.00313 0.00128 -0.00313 0.00000
|
|
-0.00313 0.91372 0.00064 0.00313 -0.00111
|
|
0.00128 0.00064 0.79210 0.00064 0.00000
|
|
-0.00313 0.00313 0.00064 0.91372 0.00111
|
|
0.00000 -0.00111 0.00000 0.00111 0.79210
|
|
Atom # 1 - L=2 ONLY - Spin component 2
|
|
0.89714 -0.00252 -0.03651 -0.00252 0.00000
|
|
-0.00252 0.89714 -0.01826 0.00252 0.03162
|
|
-0.03651 -0.01826 0.46029 -0.01826 0.00000
|
|
-0.00252 0.00252 -0.01826 0.89714 -0.03162
|
|
0.00000 0.03162 0.00000 -0.03162 0.46029
|
|
Atom # 2 - L=2 ONLY - Spin component 1
|
|
0.89714 -0.00252 -0.03651 -0.00252 0.00000
|
|
-0.00252 0.89714 -0.01826 0.00252 0.03162
|
|
-0.03651 -0.01826 0.46027 -0.01826 0.00000
|
|
-0.00252 0.00252 -0.01826 0.89714 -0.03162
|
|
0.00000 0.03162 0.00000 -0.03162 0.46027
|
|
Atom # 2 - L=2 ONLY - Spin component 2
|
|
0.91372 -0.00313 0.00128 -0.00313 0.00000
|
|
-0.00313 0.91372 0.00064 0.00313 -0.00111
|
|
0.00128 0.00064 0.79202 0.00064 0.00000
|
|
-0.00313 0.00313 0.00064 0.91372 0.00111
|
|
0.00000 -0.00111 0.00000 0.00111 0.79202
|
|
|
|
---------- DFT+U DATA ---------------------------------------------------
|
|
|
|
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
|
|
|
|
(This is PAW atomic orbital occupations)
|
|
(For Wannier orbital occupations, refer to DFT+DMFT occupations above)
|
|
Atom 1. Occ. for lpawu and for spin 1 = 3.99219
|
|
Atom 1. Occ. for lpawu and for spin 2 = 3.33377
|
|
=> On atom 1, local Mag. for lpawu is -0.658418
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.84334 -0.00289 0.00118 -0.00289 0.00000
|
|
-0.00289 0.84334 0.00059 0.00289 -0.00102
|
|
0.00118 0.00059 0.73109 0.00059 0.00000
|
|
-0.00289 0.00289 0.00059 0.84334 0.00102
|
|
0.00000 -0.00102 0.00000 0.00102 0.73109
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.82803 -0.00233 -0.03370 -0.00233 0.00000
|
|
-0.00233 0.82803 -0.01685 0.00233 0.02919
|
|
-0.03370 -0.01685 0.42484 -0.01685 0.00000
|
|
-0.00233 0.00233 -0.01685 0.82803 -0.02919
|
|
0.00000 0.02919 0.00000 -0.02919 0.42484
|
|
|
|
|
|
====== For Atom 2, occupations for correlated orbitals. lpawu = 2
|
|
|
|
(This is PAW atomic orbital occupations)
|
|
(For Wannier orbital occupations, refer to DFT+DMFT occupations above)
|
|
Atom 2. Occ. for lpawu and for spin 1 = 3.33372
|
|
Atom 2. Occ. for lpawu and for spin 2 = 3.99203
|
|
=> On atom 2, local Mag. for lpawu is 0.658311
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.82803 -0.00233 -0.03370 -0.00233 0.00000
|
|
-0.00233 0.82803 -0.01685 0.00233 0.02918
|
|
-0.03370 -0.01685 0.42481 -0.01685 0.00000
|
|
-0.00233 0.00233 -0.01685 0.82803 -0.02918
|
|
0.00000 0.02918 0.00000 -0.02918 0.42481
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.84334 -0.00289 0.00118 -0.00289 0.00000
|
|
-0.00289 0.84334 0.00059 0.00289 -0.00102
|
|
0.00118 0.00059 0.73101 0.00059 0.00000
|
|
-0.00289 0.00289 0.00059 0.84334 0.00102
|
|
0.00000 -0.00102 0.00000 0.00102 0.73101
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 23.559E-19; max= 34.816E-18
|
|
0.5000 0.5000 0.5000 1 3.47325E-17 kpt; spin; max resid(k); each band:
|
|
9.26E-20 7.57E-20 9.98E-22 1.69E-21 6.05E-21 4.58E-22 1.70E-21 4.38E-21
|
|
1.11E-19 1.09E-19 5.64E-19 4.39E-18 1.98E-20 2.57E-21 5.37E-19 7.98E-19
|
|
5.59E-20 3.62E-19 9.37E-22 3.14E-21 1.75E-24 2.33E-21 5.90E-21 1.85E-21
|
|
4.03E-23 4.44E-20 3.47E-17 1.70E-17 7.01E-18 4.64E-18
|
|
0.5000 0.5000 0.5000 2 3.48157E-17 kpt; spin; max resid(k); each band:
|
|
9.26E-20 7.57E-20 9.98E-22 1.69E-21 6.05E-21 4.58E-22 1.70E-21 4.38E-21
|
|
1.11E-19 1.09E-19 5.58E-19 4.39E-18 1.98E-20 2.57E-21 5.38E-19 7.98E-19
|
|
5.55E-20 3.62E-19 9.36E-22 3.14E-21 1.75E-24 2.33E-21 5.90E-21 1.85E-21
|
|
4.04E-23 4.44E-20 3.48E-17 1.70E-17 7.03E-18 4.67E-18
|
|
reduced coordinates (array xred) for 4 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
-0.000000000000 0.000000000000 0.500000000000
|
|
0.500000000000 0.500000000000 0.250000000000
|
|
0.500000000000 0.500000000000 0.750000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
3 0.000000000000 0.000000000000 0.000000000000
|
|
4 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 2.09739386624646 2.09739386624646 -0.00000000000000
|
|
3 2.09739386624646 2.09739386624646 2.09739386624646
|
|
4 4.19478773249293 4.19478773249293 2.09739386624647
|
|
length scales= 7.927000000000 7.927000000000 7.927000000000 bohr
|
|
= 4.194787732493 4.194787732493 4.194787732493 angstroms
|
|
prteigrs : about to open file t46o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.22492 Average Vxc (hartree)= -0.52192
|
|
Magnetization (Bohr magneton)= 2.55173388E-04
|
|
Total spin up = 2.40001276E+01 Total spin down = 2.39998724E+01
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 30, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-3.53846 -3.50199 -2.13648 -2.13353 -2.12626 -2.10054 -2.09926 -2.09058
|
|
-0.53051 -0.53026 -0.04834 -0.04532 -0.00297 0.00449 0.01030 0.01944
|
|
0.13185 0.15374 0.17461 0.18742 0.19943 0.20426 0.20743 0.21069
|
|
0.23837 0.24249 0.54775 0.55359 0.64844 0.64997
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.99904 0.99899 0.99853 0.99848 0.97557 0.97587 0.96432 0.96752
|
|
0.99512 0.98718 0.99856 0.99884 0.97997 0.65865 0.69082 0.97850
|
|
0.41859 0.40635 0.00201 0.00222 0.00241 0.00260
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 30, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-3.53846 -3.50199 -2.13648 -2.13353 -2.12625 -2.10054 -2.09926 -2.09058
|
|
-0.53050 -0.53026 -0.04834 -0.04532 -0.00297 0.00449 0.01030 0.01944
|
|
0.13185 0.15373 0.17462 0.18742 0.19942 0.20426 0.20743 0.21068
|
|
0.23837 0.24249 0.54775 0.55359 0.64845 0.64997
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.99904 0.99899 0.99853 0.99848 0.97556 0.97588 0.96430 0.96753
|
|
0.99512 0.98718 0.99856 0.99884 0.97997 0.65849 0.69066 0.97850
|
|
0.41863 0.40639 0.00201 0.00222 0.00241 0.00260
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 1.9144E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 1.9144E+00 at reduced coord. 0.0000 0.0000 0.5000
|
|
) Minimum= 1.1768E-02 at reduced coord. 0.2500 0.2500 0.1250
|
|
)Next minimum= 1.1768E-02 at reduced coord. 0.7500 0.7500 0.8750
|
|
Integrated= 4.8000E+01
|
|
Spin up density [el/Bohr^3]
|
|
) Maximum= 9.8771E-01 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 9.5762E-01 at reduced coord. 0.0417 0.9583 0.0000
|
|
) Minimum= 5.7944E-03 at reduced coord. 0.2500 0.2500 0.1250
|
|
)Next minimum= 5.7944E-03 at reduced coord. 0.7500 0.7500 0.8750
|
|
Integrated= 2.4000E+01
|
|
Spin down density [el/Bohr^3]
|
|
) Maximum= 9.8769E-01 at reduced coord. 0.0000 0.0000 0.5000
|
|
)Next maximum= 9.5760E-01 at reduced coord. 0.0417 0.9583 0.5000
|
|
) Minimum= 5.7945E-03 at reduced coord. 0.7500 0.7500 0.3750
|
|
)Next minimum= 5.7945E-03 at reduced coord. 0.2500 0.2500 0.6250
|
|
Integrated= 2.4000E+01
|
|
Magnetization (spin up - spin down) [el/Bohr^3]
|
|
) Maximum= 6.1012E-02 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 5.9956E-02 at reduced coord. 0.1250 0.8750 0.9375
|
|
) Minimum= -6.1002E-02 at reduced coord. 0.0000 0.0000 0.5000
|
|
)Next minimum= -5.9946E-02 at reduced coord. 0.1250 0.1250 0.4375
|
|
Integrated= 2.5517E-04
|
|
Relative magnetization (=zeta, between -1 and 1)
|
|
) Maximum= 9.8404E-02 at reduced coord. 0.2083 0.7917 0.8958
|
|
)Next maximum= 9.8404E-02 at reduced coord. 0.7917 0.2083 0.8958
|
|
) Minimum= -9.8391E-02 at reduced coord. 0.2083 0.2083 0.3958
|
|
)Next minimum= -9.8391E-02 at reduced coord. 0.7917 0.2083 0.3958
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 2, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 4.51038652258761E+01
|
|
hartree : 5.47893201567675E+01
|
|
xc : -3.19370127234503E+01
|
|
Ewald energy : -2.37912533090452E+02
|
|
psp_core : 2.13909366386736E+01
|
|
local_psp : -1.49373152736888E+02
|
|
spherical_terms : -7.22422406680816E+01
|
|
internal : -3.70180817197555E+02
|
|
total_energy : -3.70180817197555E+02
|
|
total_energy_eV : -1.00731323143712E+04
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 2, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -3.86445504175653E+01
|
|
Ewald energy : -2.37912533090452E+02
|
|
psp_core : 2.13909366386736E+01
|
|
xc_dc : -4.48013545317968E+01
|
|
spherical_terms : -7.06060035864618E+01
|
|
internal : -3.70573504987603E+02
|
|
total_energy_dc : -3.70573504987603E+02
|
|
total_energy_dc_eV : -1.00838178925633E+04
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.98392795E-02 sigma(3 2)= 2.73726922E-04
|
|
sigma(2 2)= 1.98392795E-02 sigma(3 1)= 2.73726922E-04
|
|
sigma(3 3)= 1.98392795E-02 sigma(2 1)= -2.73726922E-04
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -5.8369E+02 GPa]
|
|
- sigma(1 1)= 5.83691655E+02 sigma(3 2)= 8.05332272E+00
|
|
- sigma(2 2)= 5.83691655E+02 sigma(3 1)= 8.05332272E+00
|
|
- sigma(3 3)= 5.83691655E+02 sigma(2 1)= -8.05332272E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 7.9270000000E+00 7.9270000000E+00 7.9270000000E+00 Bohr
|
|
amu 5.86900000E+01 1.59994000E+01
|
|
dmatpuopt 1
|
|
dmftbandf1 0
|
|
dmftbandf2 30
|
|
dmftbandi1 0
|
|
dmftbandi2 9
|
|
dmft_iter1 0
|
|
dmft_iter2 2
|
|
dmft_nwli1 0
|
|
dmft_nwli2 20000
|
|
dmft_nwlo1 0
|
|
dmft_nwlo2 32
|
|
dmft_occnd_imag1 1
|
|
dmft_occnd_imag2 0
|
|
dmft_rslf1 0
|
|
dmft_rslf2 1
|
|
dmft_solv1 5
|
|
dmft_solv2 2
|
|
ecut 8.00000000E+00 Hartree
|
|
etotal1 -3.7062439357E+02
|
|
etotal2 -3.7057350499E+02
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
2.6537518362E-31 2.6537518362E-31 -2.6537518362E-31
|
|
-9.7905894966E-07 -9.7905894966E-07 9.7905894966E-07
|
|
9.7905894966E-07 9.7905894966E-07 -9.7905894966E-07
|
|
fcart2 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
|
|
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
|
|
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
|
|
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
|
|
- fftalg 112
|
|
getwfk -1
|
|
istwfk 1
|
|
ixc 7
|
|
jdtset 1 2
|
|
kpt 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kptrlatt 1 0 0 0 1 0 0 0 1
|
|
kptrlen 5.60523545E+00
|
|
lpawu 2 -1
|
|
P mkmem 1
|
|
natom 4
|
|
nband 30
|
|
ndtset 2
|
|
ngfft 16 16 32
|
|
ngfftdg 24 24 48
|
|
nkpt 1
|
|
nline1 4
|
|
nline2 10
|
|
nnsclo1 0
|
|
nnsclo2 5
|
|
nspden 2
|
|
nsppol 2
|
|
nstep1 100
|
|
nstep2 2
|
|
nsym 12
|
|
ntypat 2
|
|
occ1 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 0.999919 0.997159 0.979026
|
|
0.013417 0.010478 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 0.999919 0.997159 0.979027
|
|
0.013418 0.010479 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 0.999038 0.998986 0.998530 0.998481
|
|
0.975573 0.975873 0.964319 0.967522 0.995117 0.987176
|
|
0.998557 0.998836 0.979970 0.658647 0.690820 0.978498
|
|
0.418588 0.406349 0.002014 0.002219 0.002408 0.002604
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.999038 0.998986 0.998530 0.998481
|
|
0.975562 0.975877 0.964303 0.967526 0.995116 0.987177
|
|
0.998557 0.998836 0.979972 0.658491 0.690659 0.978500
|
|
0.418626 0.406390 0.002014 0.002219 0.002408 0.002604
|
|
occopt 3
|
|
optforces1 2
|
|
optforces2 0
|
|
pawecutdg 2.00000000E+01 Hartree
|
|
pawprtvol -1
|
|
prtvol 4
|
|
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
1.0000000000E+00 1.0000000000E+00 0.0000000000E+00
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 166
|
|
spinat 0.0000000000E+00 0.0000000000E+00 8.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 -7.9900000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten1 2.6434638027E-02 2.6434638027E-02 2.6434638027E-02
|
|
5.0299538973E-04 5.0299538973E-04 -5.0299538973E-04
|
|
strten2 1.9839279453E-02 1.9839279453E-02 1.9839279453E-02
|
|
2.7372692167E-04 2.7372692167E-04 -2.7372692167E-04
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
0 -1 0 1 -1 0 0 -2 1 0 1 0 -1 1 0 0 2 -1
|
|
1 -1 0 0 -1 0 0 -2 1 -1 1 0 0 1 0 0 2 -1
|
|
-1 1 0 -1 0 0 -2 0 1 1 -1 0 1 0 0 2 0 -1
|
|
-1 0 0 -1 1 0 -2 0 1 1 0 0 1 -1 0 2 0 -1
|
|
tolvrs 1.00000000E-08
|
|
tsmear 3.67500000E-03 Hartree
|
|
typat 1 1 2 2
|
|
upawu1 0.00000000E+00 0.00000000E+00 Hartree
|
|
upawu2 3.00000000E-01 0.00000000E+00 Hartree
|
|
usedmft1 0
|
|
usedmft2 1
|
|
usepawu1 1
|
|
usepawu2 10
|
|
useylm 1
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.0973938662E+00 2.0973938662E+00 -9.5376629560E-34
|
|
2.0973938662E+00 2.0973938662E+00 2.0973938662E+00
|
|
4.1947877325E+00 4.1947877325E+00 2.0973938662E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
3.9635000000E+00 3.9635000000E+00 -1.8023570935E-33
|
|
3.9635000000E+00 3.9635000000E+00 3.9635000000E+00
|
|
7.9270000000E+00 7.9270000000E+00 3.9635000000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-1.9935406297E-17 1.9935406297E-17 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 2.5000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 7.5000000000E-01
|
|
znucl 28.00000 8.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] A self-consistent DFT + DMFT scheme in the projector augmented wave method:
|
|
- applications to cerium, Ce2O3 and Pu2O3 with the Hubbard I solver and comparison to DFT + U,
|
|
- B. Amadon, J. Phys.: Condens. Matter 24 075604 (2012).
|
|
- Comment : Describes the self-consistent implementation of DFT+DMFT in PAW
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2012
|
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-
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- [2] Plane-wave based electronic structure calculations for correlated materials.
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- using dynamical mean-field theory and projected local orbitals,
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- B. Amadon, F. Lechermann, A. Georges, F. Jollet, T.O. Wehling, A.I. Lichenstein,
|
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- 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.
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- B. Amadon, F. Jollet and M. Torrent, Phys. Rev. B 77, 155104 (2008).
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|
- Comment: DFT+U calculations, usepawu/=0. Strong suggestion to cite this paper.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2008a
|
|
-
|
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- [4] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
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- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
|
|
- Comment: PAW calculations. Strong suggestion to cite this paper.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
|
|
-
|
|
- [5] The Abinit project: Impact, environment and recent developments.
|
|
- Computer Phys. Comm. 248, 107042 (2020).
|
|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
|
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
|
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
|
|
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
|
|
-
|
|
- [6] ABINIT: Overview, and focus on selected capabilities
|
|
- J. Chem. Phys. 152, 124102 (2020).
|
|
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
|
|
- G.Brunin, D.Caliste, M.Cote,
|
|
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
|
|
- A.Martin,
|
|
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
|
|
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
|
|
- Comment: a global overview of ABINIT, with focus on selected capabilities .
|
|
- Note that a version of this paper, that is not formatted for J. Chem. Phys
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
|
|
-
|
|
- [7] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
|
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
|
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
|
- B.Xu, A.Zhou, J.W.Zwanziger.
|
|
- Comment: the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
|
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- Proc. 0 individual time (sec): cpu= 11.6 wall= 11.6
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================================================================================
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Calculation completed.
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.Delivered 15 WARNINGs and 5 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 11.6 wall= 11.6
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