mirror of https://github.com/abinit/abinit.git
1963 lines
162 KiB
Plaintext
1963 lines
162 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 19h12 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v7_t21/t21.abi
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- output file -> t21.abo
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- root for input files -> t21i
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- root for output files -> t21o
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DATASET 1 : space group F4 3 2 (#209); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 1.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 32
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lnmax = 8 mgfft = 18 mpssoang = 4 mqgrid = 3001
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natom = 1 nloc_mem = 2 nspden = 4 nspinor = 2
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nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 1
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occopt = 3 xclevel = 1
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- mband = 42 mffmem = 1 mkmem = 2
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mpw = 204 nfft = 5832 nkpt = 2
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 30 nfftf = 27000
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================================================================================
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P This job should need less than 25.618 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.263 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
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================================================================================
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DATASET 2 : space group F4 3 2 (#209); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 2.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 32
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lnmax = 8 mgfft = 18 mpssoang = 4 mqgrid = 3001
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natom = 1 nloc_mem = 2 nspden = 4 nspinor = 2
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nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 1
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occopt = 3 xclevel = 1
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- mband = 42 mffmem = 1 mkmem = 2
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mpw = 204 nfft = 5832 nkpt = 2
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 30 nfftf = 27000
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================================================================================
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P This job should need less than 25.618 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.263 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
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================================================================================
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--------------------------------------------------------------------------------
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------------- Echo of variables that govern the present computation ------------
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--------------------------------------------------------------------------------
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-
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- outvars: echo of selected default values
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- iomode0 = 0 , fftalg0 =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 7.4000000000E+00 7.4000000000E+00 7.4000000000E+00 Bohr
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amu 1.57250000E+02
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dmatpuopt 1
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dmftbandf1 0
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dmftbandf2 40
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dmftbandi1 0
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dmftbandi2 9
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dmft_iter1 0
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dmft_iter2 2
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dmft_mxsf1 3.0000000000E-01
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dmft_mxsf2 7.0000000000E-01
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dmft_nwli1 0
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dmft_nwli2 200000
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dmft_nwlo1 0
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dmft_nwlo2 100
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dmft_rslf1 0
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dmft_rslf2 1
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dmft_solv1 5
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dmft_solv2 2
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ecut 1.20000000E+01 Hartree
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- fftalg 112
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f4of2_sla 0.00000000E+00
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f6of2_sla 0.00000000E+00
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getwfk -1
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ixc 7
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jdtset 1 2
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kpt -2.50000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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kptopt 4
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kptrlatt 2 -2 2 -2 2 2 -2 -2 2
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kptrlen 1.48000000E+01
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lpawu 3
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P mkmem 2
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natom 1
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nband 42
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ndtset 2
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ngfft 18 18 18
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ngfftdg 30 30 30
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nkpt 2
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nspden 4
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nspinor 2
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nstep1 30
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nstep2 1
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nsym 24
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ntypat 1
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occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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occopt 3
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optforces1 2
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optforces2 0
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pawcpxocc 2
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pawecutdg 4.00000000E+01 Hartree
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pawprtvol 3
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pawspnorb 1
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prtvol 4
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rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
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5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
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5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
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shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
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spgroup 209
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symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
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-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
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1 0 0 1 -1 0 1 0 -1 0 1 -1 -1 1 0 0 1 0
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-1 0 0 0 0 -1 0 -1 0 0 -1 1 0 0 1 -1 0 1
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-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
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1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
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-1 0 1 0 -1 1 0 0 1 0 1 0 0 1 -1 -1 1 0
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1 0 -1 1 0 0 1 -1 0 0 -1 0 -1 0 0 0 0 -1
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0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
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0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
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0 0 -1 0 -1 0 -1 0 0 -1 1 0 0 1 0 0 1 -1
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0 0 1 -1 0 1 0 -1 1 1 -1 0 1 0 -1 1 0 0
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tolvrs 1.00000000E-08
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tsmear 7.00000000E-03 Hartree
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typat 1
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upawu1 0.00000000E+00 Hartree
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upawu2 2.20000000E-01 Hartree
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usedmft1 0
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usedmft2 1
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usepawu1 1
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usepawu2 10
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useylm 1
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wtk 0.75000 0.25000
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znucl 64.00000
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================================================================================
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chkinp: Checking input parameters for consistency, jdtset= 1.
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chkinp: Checking input parameters for consistency, jdtset= 2.
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================================================================================
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== DATASET 1 ==================================================================
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- 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: 1, nkpt: 2, mband: 42, nsppol: 1, nspinor: 2, nspden: 4, mpw: 204, }
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cutoff_energies: {ecut: 12.0, pawecutdg: 40.0, }
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electrons: {nelect: 1.80000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 7.00000000E-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 3.7000000 3.7000000 G(1)= -0.1351351 0.1351351 0.1351351
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R(2)= 3.7000000 0.0000000 3.7000000 G(2)= 0.1351351 -0.1351351 0.1351351
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R(3)= 3.7000000 3.7000000 0.0000000 G(3)= 0.1351351 0.1351351 -0.1351351
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Unit cell volume ucvol= 1.0130600E+02 bohr^3
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Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
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Coarse grid specifications (used for wave-functions):
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
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ecut(hartree)= 12.000 => boxcut(ratio)= 2.21277
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getcut : COMMENT -
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Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
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is sufficient for exact treatment of convolution.
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Such a large boxcut is a waste : you could raise ecut
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e.g. ecut= 14.689057 Hartrees makes boxcut=2
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Fine grid specifications (used for densities):
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
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ecut(hartree)= 40.000 => boxcut(ratio)= 2.01600
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--- Pseudopotential description ------------------------------------------------
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- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/64gd.paw
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/64gd.paw
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- Paw atomic data for element Gd - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.0.5
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- 64.00000 18.00000 20061212 znucl, zion, pspdat
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7 7 3 0 508 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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Pseudopotential format is: paw3
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basis_size (lnmax)= 8 (lmn_size= 32), orbitals= 0 0 1 1 2 2 3 3
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Spheres core radius: rc_sph= 2.53945782
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3 radial meshes are used:
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- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 508 , AA= 0.28076E-03 BB= 0.17969E-01
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- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 526 , AA= 0.28076E-03 BB= 0.17969E-01
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- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 584 , AA= 0.28076E-03 BB= 0.17969E-01
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Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
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Radius for shape functions = sphere core radius
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Radial grid used for partial waves is grid 1
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Radial grid used for projectors is grid 1
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Radial grid used for (t)core density is grid 2
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Radial grid used for Vloc is grid 3
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Compensation charge density is taken into account in XC energy/potential
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pspatm: atomic psp has been read and splines computed
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1.01347208E+03 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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P newkpt: treating 42 bands with npw= 204 for ikpt= 1 by node 0
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P newkpt: treating 42 bands with npw= 199 for ikpt= 2 by node 0
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_setup2: Arith. and geom. avg. npw (full set) are 202.750 202.738
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******************************************
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DFT+U Method used: FLL
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Magnetic DC : option_interaction = 3
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******************************************
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================================================================================
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--- !BeginCycle
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iteration_state: {dtset: 1, }
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solver: {iscf: 17, nstep: 30, nline: 4, wfoptalg: 10, }
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tolerances: {tolvrs: 1.00E-08, }
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...
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iter Etot(hartree) deltaE(h) residm nres2
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ETOT 1 -115.27416606350 -1.153E+02 5.038E+00 3.212E+02
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ETOT 2 -119.48153799729 -4.207E+00 2.351E+00 2.382E+02
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ETOT 3 -114.46650402805 5.015E+00 7.857E+01 1.489E+02
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ETOT 4 -113.39512871013 1.071E+00 6.679E-01 8.331E+01
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ETOT 5 -113.85469894277 -4.596E-01 1.841E-01 1.029E+02
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ETOT 6 -112.70291623252 1.152E+00 2.699E+00 1.137E+01
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ETOT 7 -112.77953670761 -7.662E-02 2.795E-02 2.521E+01
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ETOT 8 -112.67468231168 1.049E-01 2.920E-01 3.138E+00
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ETOT 9 -112.69998255519 -2.530E-02 6.528E-02 8.448E+00
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ETOT 10 -112.77094207919 -7.096E-02 5.975E-02 1.969E+01
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ETOT 11 -112.75211018646 1.883E-02 1.654E-02 1.522E+01
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ETOT 12 -112.71779039017 3.432E-02 1.188E-02 7.918E+00
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ETOT 13 -112.65555362566 6.224E-02 2.881E-01 4.203E-01
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ETOT 14 -112.66093295248 -5.379E-03 4.213E-02 9.362E-01
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ETOT 15 -112.66058719771 3.458E-04 1.357E-03 7.428E-01
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ETOT 16 -112.65466271472 5.924E-03 1.969E-02 5.165E-03
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ETOT 17 -112.65546118744 -7.985E-04 1.911E-03 1.448E-01
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ETOT 18 -112.65570306789 -2.419E-04 3.463E-04 1.469E-01
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ETOT 19 -112.65488337406 8.197E-04 8.651E-04 3.195E-02
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ETOT 20 -112.65464060940 2.428E-04 4.249E-04 1.584E-03
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ETOT 21 -112.65462656085 1.405E-05 4.340E-05 2.865E-05
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ETOT 22 -112.65463171723 -5.156E-06 3.261E-06 9.876E-06
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ETOT 23 -112.65463157204 1.452E-07 4.655E-07 2.676E-05
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ETOT 24 -112.65463143361 1.384E-07 2.457E-07 8.910E-07
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ETOT 25 -112.65463144481 -1.120E-08 3.125E-08 6.409E-07
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ETOT 26 -112.65463142046 2.435E-08 3.479E-08 1.776E-07
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ETOT 27 -112.65463142141 -9.508E-10 2.989E-09 4.688E-08
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ETOT 28 -112.65463142463 -3.220E-09 7.081E-10 6.223E-10
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At SCF step 28 nres2 = 6.22E-10 < tolvrs= 1.00E-08 =>converged.
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= -1.46427970E-03 sigma(3 2)= 0.00000000E+00
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sigma(2 2)= -1.46427970E-03 sigma(3 1)= 0.00000000E+00
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sigma(3 3)= -1.46427970E-03 sigma(2 1)= 0.00000000E+00
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--- !ResultsGS
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iteration_state: {dtset: 1, }
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comment : Summary of ground state results
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lattice_vectors:
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- [ 0.0000000, 3.7000000, 3.7000000, ]
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- [ 3.7000000, 0.0000000, 3.7000000, ]
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- [ 3.7000000, 3.7000000, 0.0000000, ]
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lattice_lengths: [ 5.23259, 5.23259, 5.23259, ]
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lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
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lattice_volume: 1.0130600E+02
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convergence: {deltae: -3.220E-09, res2: 6.223E-10, residm: 7.081E-10, diffor: null, }
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etotal : -1.12654631E+02
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entropy : 0.00000000E+00
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fermie : 5.71983441E-01
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cartesian_stress_tensor: # hartree/bohr^3
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- [ -1.46427970E-03, 0.00000000E+00, 0.00000000E+00, ]
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- [ 0.00000000E+00, -1.46427970E-03, 0.00000000E+00, ]
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- [ 0.00000000E+00, 0.00000000E+00, -1.46427970E-03, ]
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pressure_GPa: 4.3081E+01
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xred :
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- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Gd]
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cartesian_forces: # hartree/bohr
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- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
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force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
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...
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Integrated electronic and magnetization densities in atomic spheres:
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---------------------------------------------------------------------
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Radius=ratsph(iatom), smearing ratsm= 0.0000. mag(i)=approximate local magnetic moment.
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Atom Radius Total density mag(x) mag(y) mag(z)
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1 2.53946 16.644612 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Total magnetization (spheres) 0.000000 0.000000 0.000000
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Total magnetization (exact) -0.000000 0.000000 0.000000
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PAW TEST:
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==== Compensation charge inside spheres ============
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The following values must be close to each other ...
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Compensation charge over spherical meshes = 7.046410954023137
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Compensation charge over fine fft grid = 7.046405001772211
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==== Results concerning PAW augmentation regions ====
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Total pseudopotential strength Dij (hartree):
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Atom # 1 - Component up-up
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=== REAL PART:
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1.04942 -0.30108 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
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-0.30108 0.10631 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
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0.00000 0.00000 0.19825 0.00000 0.00000 -0.21439 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ...
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-0.00000 0.00000 0.00000 0.19825 0.00000 0.00000 -0.21439 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
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0.00000 0.00000 0.00000 0.00000 0.19825 0.00000 0.00000 -0.21439 0.00000 0.00000 0.00000 -0.00000 ...
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0.00000 0.00000 -0.21439 0.00000 0.00000 0.55271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
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0.00000 -0.00000 0.00000 -0.21439 0.00000 0.00000 0.55271 0.00000 0.00000 0.00000 0.00000 0.00000 ...
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0.00000 0.00000 0.00000 0.00000 -0.21439 0.00000 0.00000 0.55271 0.00000 0.00000 0.00000 0.00000 ...
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.08872 0.00000 0.00000 0.00000 ...
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0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.08872 0.00000 0.00000 ...
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0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.08880 0.00000 ...
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0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.08872 ...
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... only 12 components have been written...
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=== IMAGINARY PART:
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|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.04907 -0.00000 -0.00000 0.04853 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.04907 0.00000 -0.00000 -0.04853 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.04853 -0.00000 -0.00000 -0.04802 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.04853 0.00000 0.00000 0.04802 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00197 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00197 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component dwn-dwn
|
|
=== REAL PART:
|
|
1.04942 -0.30108 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.30108 0.10631 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.19825 0.00000 0.00000 -0.21439 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.19825 0.00000 0.00000 -0.21439 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.19825 0.00000 0.00000 -0.21439 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.21439 0.00000 0.00000 0.55271 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.00000 -0.21439 0.00000 0.00000 0.55271 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.21439 0.00000 0.00000 0.55271 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.08872 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.08872 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.08880 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.08872 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.04907 -0.00000 -0.00000 -0.04853 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.04907 0.00000 -0.00000 0.04853 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.04853 -0.00000 -0.00000 0.04802 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.04853 0.00000 0.00000 -0.04802 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00197 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00197 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component up-dwn
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.04907 0.00000 0.00000 -0.04853 0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 -0.04907 0.00000 0.00000 0.04853 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.04853 0.00000 0.00000 0.04802 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.04853 0.00000 0.00000 -0.04802 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00197 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00197 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00342 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00342 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 0.04907 -0.00000 -0.00000 -0.04853 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.04907 -0.00000 -0.00000 0.04853 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 -0.04853 0.00000 -0.00000 0.04802 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.04853 0.00000 0.00000 -0.04802 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00197 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00342 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00342 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00197 0.00000 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component dwn-up
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.04907 0.00000 0.00000 0.04853 0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.04907 0.00000 0.00000 -0.04853 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.04853 0.00000 0.00000 -0.04802 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 -0.04853 0.00000 0.00000 0.04802 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00197 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00197 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00342 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00342 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 0.00000 -0.00000 0.04907 -0.00000 -0.00000 -0.04853 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.04907 -0.00000 -0.00000 0.04853 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 0.00000 -0.04853 0.00000 -0.00000 0.04802 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.04853 0.00000 0.00000 -0.04802 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00197 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00342 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00342 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00197 0.00000 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Component dens (n)
|
|
=== REAL PART:
|
|
2.02089 0.08744 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.08744 1.28671 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.96513 0.00000 0.00000 0.05071 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.96513 0.00000 0.00000 0.05071 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.96513 0.00000 0.00000 0.05071 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.05071 0.00000 0.00000 0.02074 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.05071 0.00000 0.00000 0.02074 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.05071 0.00000 -0.00000 0.02074 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.65698 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.65698 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.59820 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.65698 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component magn (x)
|
|
=== REAL PART:
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
-0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.01433 0.00000 -0.00000 -0.07652 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 0.01433 -0.00000 -0.00000 0.07652 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 -0.07652 0.00000 -0.00000 0.00147 -0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.07652 0.00000 -0.00000 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00725 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.01342 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.01342 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00725 0.00000 -0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component magn (y)
|
|
=== REAL PART:
|
|
0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 -0.01433 0.00000 -0.00000 -0.07652 -0.00000 0.00000 -0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.01433 -0.00000 0.00000 0.07652 -0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 -0.07652 -0.00000 -0.00000 0.00147 -0.00000 -0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.07652 0.00000 -0.00000 -0.00147 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00725 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00725 -0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.01342 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01342 0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component magn (z)
|
|
=== REAL PART:
|
|
0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 0.01433 -0.00000 0.00000 0.07652 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 -0.01433 -0.00000 0.00000 -0.07652 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07652 0.00000 -0.00000 -0.00147 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 -0.00000 -0.07652 -0.00000 0.00000 0.00147 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00725 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00725 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
|
|
"PAW+U" part of augmentation waves occupancies Rhoij:
|
|
Atom # 1 - L=3 ONLY - Component dens (n)
|
|
=== REAL PART:
|
|
1.06833 0.00000 -0.08986 0.00000 -0.00000 0.00000 0.00000 0.05964 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.93433 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.06208 0.00000 0.00000 0.00000 -0.00000 0.00000
|
|
-0.08986 -0.00000 1.11474 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00000 0.05965 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.99872 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05962 0.00000 0.00000 0.00000
|
|
-0.00000 0.00000 -0.00000 -0.00000 1.11474 0.00000 0.08986 0.00000 0.00000 -0.00000 -0.00000 0.05965 -0.00000 0.00002
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 1.18435 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05967 0.00000
|
|
0.00000 0.00000 -0.00000 0.00000 0.08986 0.00000 1.06833 -0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.05964
|
|
0.05964 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00816 0.00000 0.00140 0.00000 0.00000 0.00000 -0.00000
|
|
0.00000 0.06208 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01204 0.00000 0.00000 0.00000 -0.00000 0.00000
|
|
-0.00002 0.00000 0.05965 0.00000 -0.00000 0.00000 0.00000 0.00140 0.00000 0.00744 -0.00000 0.00000 0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.05962 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00924 0.00000 0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.05965 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00744 0.00000 -0.00140
|
|
0.00000 -0.00000 0.00000 0.00000 -0.00000 0.05967 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00636 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.05964 -0.00000 0.00000 -0.00000 -0.00000 -0.00140 0.00000 0.00816
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
|
|
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Atom # 1 - L=3 ONLY - Component magn (x)
|
|
=== REAL PART:
|
|
0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
|
|
-0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000
|
|
-0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000
|
|
-0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 0.00000 -0.02130 -0.00000 0.17832 -0.00000 -0.00000 0.00000 -0.00000 0.00118 -0.00000 0.00338 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 0.22473 -0.00000 0.17407 0.00000 0.00000 -0.00000 -0.00000 0.00427 -0.00000 0.00331
|
|
-0.00000 0.00000 0.00000 0.34315 -0.00000 0.23409 0.00000 -0.00000 -0.00000 -0.00000 0.00064 -0.00000 0.00482 -0.00000
|
|
0.02130 0.00000 -0.34315 -0.00000 0.00000 -0.00000 0.00000 0.00240 -0.00000 -0.00525 -0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 -0.22473 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00137 0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
-0.17832 0.00000 -0.23409 0.00000 -0.00000 0.00000 0.00000 0.00123 -0.00000 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.17407 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00106 -0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 -0.00000 0.00000 -0.00240 0.00000 -0.00123 -0.00000 0.00000 0.00000 0.00000 0.00008 -0.00000 -0.00032 0.00000
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00137 0.00000 -0.00106 -0.00000 -0.00000 0.00000 -0.00000 -0.00031 0.00000 -0.00024
|
|
0.00000 0.00000 0.00000 0.00525 -0.00000 0.00124 0.00000 -0.00000 -0.00000 -0.00000 -0.00043 0.00000 -0.00022 0.00000
|
|
-0.00118 0.00000 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00000 0.00043 0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00427 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00338 0.00000 -0.00482 0.00000 -0.00000 0.00000 0.00000 0.00032 -0.00000 0.00022 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00331 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Atom # 1 - L=3 ONLY - Component magn (y)
|
|
=== REAL PART:
|
|
-0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000
|
|
-0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.17407 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.17407 -0.00000 -0.22473 -0.00000 0.00000 0.00000 0.00000 0.00331 0.00000 -0.00427 -0.00000 0.00000 0.00000 0.00000
|
|
-0.00000 0.22473 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00137 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00000 0.00000 0.34315 -0.00000 0.02130 0.00000 -0.00000 -0.00000 -0.00000 0.00525 -0.00000 0.00240
|
|
-0.00000 -0.00000 -0.00000 -0.34315 -0.00000 0.23409 0.00000 0.00000 0.00000 -0.00000 -0.00064 0.00000 0.00482 0.00000
|
|
-0.00000 -0.00000 -0.00000 0.00000 -0.23409 0.00000 0.17832 0.00000 0.00000 -0.00000 -0.00000 -0.00124 -0.00000 -0.00123
|
|
-0.00000 -0.00000 0.00000 -0.02130 -0.00000 -0.17832 -0.00000 -0.00000 0.00000 0.00000 0.00118 0.00000 -0.00338 -0.00000
|
|
-0.00000 -0.00331 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00024 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
-0.00106 -0.00000 0.00137 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 0.00000 0.00031 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00427 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00031 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00000 0.00000 -0.00000 0.00000 0.00064 0.00000 -0.00118 -0.00000 0.00000 0.00000 -0.00000 -0.00043 -0.00000 -0.00008
|
|
-0.00000 -0.00000 -0.00000 -0.00525 -0.00000 0.00124 -0.00000 -0.00000 0.00000 0.00000 0.00043 0.00000 -0.00022 0.00000
|
|
-0.00000 -0.00000 -0.00000 0.00000 -0.00482 0.00000 0.00338 0.00000 0.00000 0.00000 0.00000 0.00022 0.00000 -0.00032
|
|
-0.00000 -0.00000 -0.00000 -0.00240 -0.00000 0.00123 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00000 0.00032 -0.00000
|
|
Atom # 1 - L=3 ONLY - Component magn (z)
|
|
=== REAL PART:
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
|
|
-0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000
|
|
-0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
0.00000 0.00000 -0.00000 0.00000 -0.01423 -0.00000 -0.42456 -0.00000 -0.00000 0.00000 -0.00000 -0.00379 -0.00000 -0.00410
|
|
-0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.28426 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00540 -0.00000
|
|
0.00000 -0.00000 0.00000 -0.00000 -0.15539 -0.00000 0.01423 0.00000 0.00000 -0.00000 -0.00000 -0.00104 -0.00000 -0.00204
|
|
-0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.01423 0.00000 0.15539 0.00000 0.00000 -0.00000 -0.00000 -0.00204 -0.00000 0.00104 -0.00000 -0.00000 -0.00000 0.00000
|
|
0.00000 0.28426 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00173 0.00000 -0.00000 0.00000 0.00000 0.00000
|
|
0.42456 0.00000 -0.01423 0.00000 0.00000 0.00000 0.00000 0.00410 -0.00000 -0.00379 -0.00000 -0.00000 0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.00000 0.00204 0.00000 -0.00410 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00050
|
|
0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00039 0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.00104 -0.00000 0.00379 0.00000 0.00000 -0.00000 0.00000 0.00031 0.00000 0.00001
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
0.00379 0.00000 0.00104 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00031 -0.00000 -0.00000 0.00000 -0.00000
|
|
0.00000 0.00540 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00000
|
|
0.00410 0.00000 0.00204 0.00000 -0.00000 -0.00000 0.00000 -0.00050 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000
|
|
|
|
---------- DFT+U DATA ---------------------------------------------------
|
|
|
|
====== For Atom 1, occupations for correlated orbitals. lpawu = 3
|
|
|
|
=> On atom 1, for lpawu, local Mag. x is -0.54587468E-24
|
|
local Mag. y is -0.11752153E-23
|
|
local Mag. z is -0.19163008E-23
|
|
norm of Mag. is 0.23132918E-23
|
|
(along mag axis) occ. for majority spin is = 3.64047
|
|
(along mag axis) occ. for minority spin is = 3.64047
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for component up-up
|
|
( 0.51972, -0.00000) ( 0.00000, 0.00000) ( -0.04397, 0.00000) ( 0.00000, 0.00000) ( -0.00000, -0.00692) ( -0.00000, -0.00000) ( 0.00000, -0.20754) (
|
|
( 0.00000, -0.00000) ( 0.45403, -0.00000) ( -0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.00000, -0.00000) ( -0.00000, -0.13900) ( 0.00000, -0.00000) (
|
|
( -0.04397, -0.00000) ( -0.00000, -0.00000) ( 0.54243, -0.00000) ( 0.00000, -0.00000) ( -0.00000, -0.07599) ( -0.00000, -0.00000) ( -0.00000, 0.00692) (
|
|
( 0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.48566, -0.00000) ( -0.00000, -0.00000) ( 0.00000, -0.00000) ( -0.00000, -0.00000) (
|
|
( -0.00000, 0.00692) ( 0.00000, 0.00000) ( -0.00000, 0.07599) ( -0.00000, 0.00000) ( 0.54243, -0.00000) ( 0.00000, -0.00000) ( 0.04397, -0.00000) (
|
|
( -0.00000, 0.00000) ( -0.00000, 0.13900) ( -0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.57649, -0.00000) ( 0.00000, -0.00000) (
|
|
( 0.00000, 0.20754) ( 0.00000, 0.00000) ( -0.00000, -0.00692) ( -0.00000, 0.00000) ( 0.04397, 0.00000) ( 0.00000, 0.00000) ( 0.51972, -0.00000) (
|
|
|
|
|
|
Occupation matrix for component dwn-dwn
|
|
( 0.51972, -0.00000) ( 0.00000, -0.00000) ( -0.04397, 0.00000) ( -0.00000, -0.00000) ( 0.00000, 0.00692) ( 0.00000, 0.00000) ( 0.00000, 0.20754) (
|
|
( 0.00000, 0.00000) ( 0.45403, -0.00000) ( -0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.13900) ( 0.00000, 0.00000) (
|
|
( -0.04397, -0.00000) ( -0.00000, 0.00000) ( 0.54243, -0.00000) ( 0.00000, 0.00000) ( -0.00000, 0.07599) ( 0.00000, 0.00000) ( 0.00000, -0.00692) (
|
|
( -0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.48566, -0.00000) ( -0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00000, 0.00000) (
|
|
( 0.00000, -0.00692) ( 0.00000, -0.00000) ( -0.00000, -0.07599) ( -0.00000, -0.00000) ( 0.54243, -0.00000) ( 0.00000, 0.00000) ( 0.04397, -0.00000) (
|
|
( 0.00000, -0.00000) ( 0.00000, -0.13900) ( 0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.57649, -0.00000) ( -0.00000, 0.00000) (
|
|
( 0.00000, -0.20754) ( 0.00000, -0.00000) ( 0.00000, 0.00692) ( -0.00000, -0.00000) ( 0.04397, 0.00000) ( -0.00000, -0.00000) ( 0.51972, -0.00000) (
|
|
|
|
|
|
Occupation matrix for component up-dwn
|
|
( 0.00000, 0.00000) ( -0.08512, -0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.01039) ( 0.00000, -0.00000) ( 0.00000, 0.08720) ( 0.00000, -0.00000) (
|
|
( 0.08512, -0.00000) ( -0.00000, 0.00000) ( -0.10989, 0.00000) ( 0.00000, -0.00000) ( 0.00000, 0.10989) ( 0.00000, -0.00000) ( 0.00000, 0.08512) (
|
|
( -0.00000, -0.00000) ( 0.10989, 0.00000) ( -0.00000, 0.00000) ( -0.00000, 0.16776) ( 0.00000, -0.00000) ( 0.00000, 0.11439) ( -0.00000, 0.00000) (
|
|
( 0.00000, 0.01039) ( 0.00000, 0.00000) ( -0.00000, -0.16776) ( -0.00000, 0.00000) ( 0.16776, -0.00000) ( 0.00000, -0.00000) ( 0.01039, -0.00000) (
|
|
( -0.00000, 0.00000) ( 0.00000, -0.10989) ( -0.00000, 0.00000) ( -0.16776, -0.00000) ( -0.00000, 0.00000) ( 0.11439, -0.00000) ( 0.00000, -0.00000) (
|
|
( 0.00000, -0.08720) ( -0.00000, 0.00000) ( 0.00000, -0.11439) ( 0.00000, 0.00000) ( -0.11439, -0.00000) ( 0.00000, 0.00000) ( 0.08720, 0.00000) (
|
|
( -0.00000, 0.00000) ( 0.00000, -0.08512) ( 0.00000, -0.00000) ( -0.01039, -0.00000) ( -0.00000, -0.00000) ( -0.08720, 0.00000) ( -0.00000, -0.00000) (
|
|
|
|
|
|
Occupation matrix for component dwn-up
|
|
( 0.00000, -0.00000) ( 0.08512, 0.00000) ( -0.00000, 0.00000) ( 0.00000, -0.01039) ( -0.00000, -0.00000) ( 0.00000, 0.08720) ( -0.00000, -0.00000) (
|
|
( -0.08512, 0.00000) ( -0.00000, -0.00000) ( 0.10989, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.10989) ( -0.00000, -0.00000) ( 0.00000, 0.08512) (
|
|
( 0.00000, -0.00000) ( -0.10989, -0.00000) ( -0.00000, -0.00000) ( -0.00000, 0.16776) ( -0.00000, -0.00000) ( 0.00000, 0.11439) ( 0.00000, 0.00000) (
|
|
( 0.00000, 0.01039) ( 0.00000, 0.00000) ( -0.00000, -0.16776) ( -0.00000, -0.00000) ( -0.16776, 0.00000) ( 0.00000, 0.00000) ( -0.01039, 0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, -0.10989) ( 0.00000, 0.00000) ( 0.16776, 0.00000) ( -0.00000, -0.00000) ( -0.11439, 0.00000) ( -0.00000, 0.00000) (
|
|
( 0.00000, -0.08720) ( 0.00000, 0.00000) ( 0.00000, -0.11439) ( 0.00000, 0.00000) ( 0.11439, 0.00000) ( 0.00000, -0.00000) ( -0.08720, -0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, -0.08512) ( -0.00000, -0.00000) ( 0.01039, 0.00000) ( 0.00000, 0.00000) ( 0.08720, -0.00000) ( -0.00000, 0.00000) (
|
|
|
|
|
|
|
|
== Occupation matrix in the complex harmonics basis for component up-up
|
|
( 0.72726, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00000, 0.00000) ( -0.05089, 0.00000) ( -0.00000, -0.00000) ( 0.00000, -0.00000) (
|
|
( 0.00000, -0.00000) ( 0.65426, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00000, -0.00000) ( 0.06123, -0.00000) ( -0.00000, -0.00000) (
|
|
( 0.00000, -0.00000) ( 0.00000, -0.00000) ( 0.61841, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( -0.03705, 0.00000) (
|
|
( -0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.48566, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00000, 0.00000) (
|
|
( -0.05089, -0.00000) ( -0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.00000, -0.00000) ( 0.46644, -0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) (
|
|
( -0.00000, 0.00000) ( 0.06123, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.37625, -0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, 0.00000) ( -0.00000, 0.00000) ( -0.03705, -0.00000) ( -0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.31218, -0.00000) (
|
|
|
|
== Occupation matrix in the complex harmonics basis for component dwn-dwn
|
|
( 0.31218, -0.00000) ( -0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( -0.03705, -0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) (
|
|
( -0.00000, 0.00000) ( 0.37625, -0.00000) ( -0.00000, -0.00000) ( 0.00000, 0.00000) ( -0.00000, 0.00000) ( 0.06123, 0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, -0.00000) ( -0.00000, 0.00000) ( 0.46644, -0.00000) ( -0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.05089, -0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00000, 0.00000) ( 0.48566, -0.00000) ( -0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) (
|
|
( -0.03705, 0.00000) ( -0.00000, -0.00000) ( 0.00000, -0.00000) ( -0.00000, 0.00000) ( 0.61841, -0.00000) ( -0.00000, -0.00000) ( 0.00000, -0.00000) (
|
|
( 0.00000, -0.00000) ( 0.06123, -0.00000) ( 0.00000, -0.00000) ( 0.00000, 0.00000) ( -0.00000, 0.00000) ( 0.65426, -0.00000) ( -0.00000, -0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, -0.00000) ( -0.05089, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00000, 0.00000) ( 0.72726, -0.00000) (
|
|
|
|
== Occupation matrix in the complex harmonics basis for component up-dwn
|
|
( 0.00000, 0.00000) ( -0.17232, 0.00000) ( 0.00000, -0.00000) ( 0.00000, 0.00000) ( -0.00000, -0.00000) ( -0.00208, 0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.22428, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( -0.00208, -0.00000) (
|
|
( 0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.23725, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) (
|
|
( 0.01470, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00000, 0.00000) ( -0.23725, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) (
|
|
( -0.00000, -0.00000) ( -0.00450, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00000, -0.00000) ( -0.22428, 0.00000) ( -0.00000, 0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, -0.00000) ( -0.00450, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00000, -0.00000) ( -0.17232, -0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.01470, 0.00000) ( -0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00000, -0.00000) (
|
|
|
|
== Occupation matrix in the complex harmonics basis for component dwn-up
|
|
( 0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.01470, 0.00000) ( -0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) (
|
|
( -0.17232, -0.00000) ( 0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00450, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, 0.00000) ( -0.22428, 0.00000) ( 0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( -0.00450, 0.00000) ( 0.00000, -0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.23725, 0.00000) ( -0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.01470, -0.00000) (
|
|
( -0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( -0.23725, -0.00000) ( -0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00000, -0.00000) (
|
|
( -0.00208, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.22428, -0.00000) ( -0.00000, 0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, -0.00000) ( -0.00208, 0.00000) ( 0.00000, -0.00000) ( 0.00000, 0.00000) ( -0.00000, -0.00000) ( -0.17232, 0.00000) ( -0.00000, 0.00000) (
|
|
|
|
|
|
|
|
== Occupation matrix in the J (= L-1/2, L+1/2) and M_J basis
|
|
( 0.798, -0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( -0.003, -0.000) ( 0.000, -0.000) ( -0.000, -0.000) ( 0.000, -0.000) ( -0.000, -0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( 0.052, -0.000) ( 0.000, 0.000) ( 0.000, 0.000) (
|
|
( 0.000, -0.000) ( 0.803, -0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( -0.003, 0.000) ( 0.000, -0.000) ( -0.000, -0.000) ( 0.011, 0.000) ( -0.000, -0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( -0.060, 0.000) ( 0.000, -0.000) (
|
|
( 0.000, -0.000) ( 0.000, -0.000) ( 0.796, -0.000) ( -0.000, 0.000) ( 0.000, 0.000) ( -0.000, -0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( -0.000, 0.000) ( -0.032, 0.000) ( -0.000, -0.000) ( 0.000, -0.000) ( -0.000, -0.000) ( 0.038, -0.000) (
|
|
( 0.000, -0.000) ( 0.000, -0.000) ( -0.000, -0.000) ( 0.796, -0.000) ( -0.000, -0.000) ( 0.000, -0.000) ( -0.038, 0.000) ( -0.000, 0.000) ( 0.000, -0.000) ( -0.000, 0.000) ( 0.032, -0.000) ( -0.000, -0.000) ( 0.000, -0.000) ( 0.000, -0.000) (
|
|
( -0.003, 0.000) ( 0.000, -0.000) ( 0.000, -0.000) ( -0.000, 0.000) ( 0.803, -0.000) ( -0.000, -0.000) ( 0.000, 0.000) ( 0.060, -0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( -0.000, 0.000) ( -0.011, -0.000) ( -0.000, 0.000) ( 0.000, 0.000) (
|
|
( 0.000, 0.000) ( -0.003, -0.000) ( -0.000, 0.000) ( 0.000, 0.000) ( -0.000, 0.000) ( 0.798, -0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( -0.052, 0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( -0.000, 0.000) ( -0.000, 0.000) ( -0.000, 0.000) (
|
|
( -0.000, 0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( -0.038, -0.000) ( 0.000, -0.000) ( 0.000, -0.000) ( 0.312, -0.000) ( -0.000, -0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( -0.013, 0.000) ( -0.000, 0.000) ( 0.000, -0.000) ( 0.000, -0.000) (
|
|
( 0.000, 0.000) ( -0.000, 0.000) ( 0.000, -0.000) ( -0.000, -0.000) ( 0.060, 0.000) ( 0.000, 0.000) ( -0.000, 0.000) ( 0.306, -0.000) ( -0.000, -0.000) ( 0.000, 0.000) ( -0.000, -0.000) ( 0.010, -0.000) ( 0.000, 0.000) ( 0.000, -0.000) (
|
|
( -0.000, 0.000) ( 0.011, -0.000) ( -0.000, -0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( -0.052, -0.000) ( 0.000, -0.000) ( -0.000, 0.000) ( 0.317, -0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.010, 0.000) ( 0.000, -0.000) (
|
|
( 0.000, 0.000) ( -0.000, 0.000) ( -0.032, -0.000) ( -0.000, -0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( 0.308, -0.000) ( -0.000, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( -0.013, -0.000) (
|
|
( 0.000, -0.000) ( 0.000, -0.000) ( -0.000, 0.000) ( 0.032, 0.000) ( -0.000, -0.000) ( 0.000, -0.000) ( -0.013, -0.000) ( -0.000, 0.000) ( 0.000, -0.000) ( -0.000, -0.000) ( 0.308, -0.000) ( -0.000, 0.000) ( 0.000, -0.000) ( -0.000, 0.000) (
|
|
( 0.052, 0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( -0.000, 0.000) ( -0.011, 0.000) ( -0.000, -0.000) ( -0.000, -0.000) ( 0.010, 0.000) ( 0.000, -0.000) ( 0.000, -0.000) ( -0.000, -0.000) ( 0.317, -0.000) ( 0.000, 0.000) ( 0.000, -0.000) (
|
|
( 0.000, -0.000) ( -0.060, -0.000) ( -0.000, 0.000) ( 0.000, 0.000) ( -0.000, -0.000) ( -0.000, -0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( 0.010, -0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( 0.306, -0.000) ( 0.000, 0.000) (
|
|
( 0.000, -0.000) ( 0.000, 0.000) ( 0.038, 0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( -0.000, -0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( -0.013, 0.000) ( -0.000, -0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( 0.312, -0.000) (
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 22.937E-11; max= 70.811E-11
|
|
-0.2500 0.5000 0.0000 1 7.08112E-10 kpt; spin; max resid(k); each band:
|
|
1.84E-12 1.83E-12 2.19E-12 2.37E-12 1.70E-12 1.70E-12 4.82E-12 4.71E-12
|
|
5.75E-10 5.74E-10 4.02E-10 3.87E-10 3.35E-11 3.37E-11 2.69E-10 2.68E-10
|
|
1.30E-10 1.15E-10 3.07E-11 3.07E-11 1.87E-11 1.89E-11 8.46E-11 8.43E-11
|
|
6.75E-10 6.86E-10 3.52E-10 4.19E-10 3.93E-10 3.31E-10 1.93E-11 1.93E-11
|
|
3.83E-10 3.89E-10 1.61E-10 2.57E-10 4.30E-10 4.38E-10 6.52E-10 7.08E-10
|
|
4.78E-10 2.99E-10
|
|
-0.2500 0.0000 0.0000 1 7.06184E-10 kpt; spin; max resid(k); each band:
|
|
1.66E-12 1.57E-12 6.63E-13 6.63E-13 4.40E-13 4.40E-13 6.73E-13 6.83E-13
|
|
5.88E-10 1.85E-10 1.89E-10 1.72E-10 6.88E-11 6.90E-11 1.68E-10 1.67E-10
|
|
1.57E-10 1.48E-10 2.04E-10 2.05E-10 6.52E-11 6.50E-11 3.39E-12 3.39E-12
|
|
3.62E-10 3.17E-10 3.41E-10 3.39E-10 3.41E-10 3.81E-10 3.58E-10 3.33E-10
|
|
2.90E-10 3.60E-10 7.06E-10 4.24E-10 6.98E-10 6.04E-10 2.95E-10 1.46E-10
|
|
1.70E-10 1.74E-10
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.400000000000 7.400000000000 7.400000000000 bohr
|
|
= 3.915911343566 3.915911343566 3.915911343566 angstroms
|
|
prteigrs : about to open file t21o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.57198 Average Vxc (hartree)= -0.54817
|
|
Eigenvalues (hartree) for nkpt= 2 k points:
|
|
kpt# 1, nband= 42, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.96354 -0.96354 -0.30776 -0.30776 -0.17593 -0.17593 -0.10283 -0.10283
|
|
0.47048 0.47048 0.53741 0.53741 0.55194 0.55194 0.55586 0.55586
|
|
0.56728 0.56728 0.57977 0.57977 0.58642 0.58642 0.58726 0.58726
|
|
0.62583 0.62583 0.77639 0.77639 0.81691 0.81691 1.07464 1.07464
|
|
1.14429 1.14429 1.29483 1.29483 1.33950 1.33950 1.45637 1.45637
|
|
1.66180 1.66180
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 0.99289 0.99289 0.94601 0.94601 0.90914 0.90914
|
|
0.66179 0.66179 0.24735 0.24735 0.11283 0.11283 0.10135 0.10135
|
|
0.00046 0.00046 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 2, nband= 42, wtk= 0.25000, kpt= -0.2500 0.0000 0.0000 (reduced coord)
|
|
-0.99883 -0.99883 -0.25041 -0.25041 -0.10325 -0.10325 -0.03589 -0.03589
|
|
0.49562 0.49562 0.53782 0.53782 0.54697 0.54697 0.55930 0.55930
|
|
0.56786 0.56786 0.57770 0.57770 0.57885 0.57885 0.59472 0.59472
|
|
0.70206 0.70206 0.71164 0.71164 0.73114 0.73114 0.88257 0.88257
|
|
0.88963 0.88963 1.12427 1.12427 1.35754 1.35754 1.54245 1.54245
|
|
1.54336 1.54336
|
|
occupation numbers for kpt# 2
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.99998 0.99998 0.99247 0.99247 0.97270 0.97270 0.85954 0.85954
|
|
0.64330 0.64330 0.30645 0.30645 0.27269 0.27269 0.03739 0.03739
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 1.0366E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 1.0300E+00 at reduced coord. 0.0000 0.0333 0.9667
|
|
) Minimum= 2.9397E-02 at reduced coord. 0.5000 0.5000 0.5000
|
|
)Next minimum= 2.9529E-02 at reduced coord. 0.5000 0.5000 0.4667
|
|
Integrated= 1.8000E+01
|
|
x component of magnetization [el/Bohr^3]
|
|
) Maximum= 0.0000E+00 at reduced coord. 0.9667 0.9667 0.9667
|
|
)Next maximum= 0.0000E+00 at reduced coord. 0.9333 0.9667 0.9667
|
|
) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next minimum= 0.0000E+00 at reduced coord. 0.0333 0.0000 0.0000
|
|
Integrated= 0.0000E+00
|
|
y component of magnetization [el/Bohr^3]
|
|
) Maximum= 0.0000E+00 at reduced coord. 0.9667 0.9667 0.9667
|
|
)Next maximum= 0.0000E+00 at reduced coord. 0.9333 0.9667 0.9667
|
|
) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next minimum= 0.0000E+00 at reduced coord. 0.0333 0.0000 0.0000
|
|
Integrated= 0.0000E+00
|
|
z component of magnetization [el/Bohr^3]
|
|
) Maximum= 0.0000E+00 at reduced coord. 0.9667 0.9667 0.9667
|
|
)Next maximum= 0.0000E+00 at reduced coord. 0.9333 0.9667 0.9667
|
|
) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next minimum= 0.0000E+00 at reduced coord. 0.0333 0.0000 0.0000
|
|
Integrated= 0.0000E+00
|
|
Magnetization (absolute value) [el/Bohr^3]
|
|
) Maximum= 0.0000E+00 at reduced coord. 0.9667 0.9667 0.9667
|
|
)Next maximum= 0.0000E+00 at reduced coord. 0.9333 0.9667 0.9667
|
|
) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next minimum= 0.0000E+00 at reduced coord. 0.0333 0.0000 0.0000
|
|
Integrated= 0.0000E+00
|
|
Relative magnetization (=zeta, between -1 and 1)
|
|
) Maximum= 1.2376E-07 at reduced coord. 0.4000 0.4000 0.8000
|
|
)Next maximum= 1.2376E-07 at reduced coord. 0.6000 0.6000 0.6000
|
|
) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next minimum= 0.0000E+00 at reduced coord. 0.0333 0.0000 0.0000
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.12310081514673E+01
|
|
hartree : 1.25541346890192E+01
|
|
xc : -1.05631391275095E+01
|
|
Ewald energy : -1.00371304865735E+02
|
|
psp_core : 1.00040676772558E+01
|
|
local_psp : -4.17230449041023E+01
|
|
spherical_terms : 6.24836564367398E+00
|
|
internal : -1.12619912735930E+02
|
|
'-kT*entropy' : -3.46862287015789E-02
|
|
total_energy : -1.12654598964632E+02
|
|
total_energy_eV : -3.06548753602096E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 1, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 2.37756881039408E+00
|
|
Ewald energy : -1.00371304865735E+02
|
|
psp_core : 1.00040676772558E+01
|
|
xc_dc : -9.26855830213135E+00
|
|
spherical_terms : -1.53617185157139E+01
|
|
internal : -1.12619945195930E+02
|
|
'-kT*entropy' : -3.46862287015789E-02
|
|
total_energy_dc : -1.12654631424632E+02
|
|
total_energy_dc_eV : -3.06548841930248E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.46427970E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.46427970E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.46427970E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 4.3081E+01 GPa]
|
|
- sigma(1 1)= -4.30805889E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -4.30805889E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -4.30805889E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 1, nkpt: 2, mband: 42, nsppol: 1, nspinor: 2, nspden: 4, mpw: 204, }
|
|
cutoff_energies: {ecut: 12.0, pawecutdg: 40.0, }
|
|
electrons: {nelect: 1.80000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 7.00000000E-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 3.7000000 3.7000000 G(1)= -0.1351351 0.1351351 0.1351351
|
|
R(2)= 3.7000000 0.0000000 3.7000000 G(2)= 0.1351351 -0.1351351 0.1351351
|
|
R(3)= 3.7000000 3.7000000 0.0000000 G(3)= 0.1351351 0.1351351 -0.1351351
|
|
Unit cell volume ucvol= 1.0130600E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
|
|
ecut(hartree)= 12.000 => boxcut(ratio)= 2.21277
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 14.689057 Hartrees makes boxcut=2
|
|
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 40.000 => boxcut(ratio)= 2.01600
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t21o_DS1_WFK
|
|
P newkpt: treating 42 bands with npw= 204 for ikpt= 1 by node 0
|
|
P newkpt: treating 42 bands with npw= 199 for ikpt= 2 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 202.750 202.738
|
|
|
|
- ( 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: 1, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
(Edmft 1 0.00079534624)
|
|
(Edmft 2 0.00012621589)
|
|
|
|
== The DFT+DMFT occupation matrix for correlated electrons is ==
|
|
|
|
-------> For Correlated Atom 1
|
|
|
|
-- spin components 1 1
|
|
0.47872 -0.00000 -0.00000 0.00000 0.01560 -0.00000 0.00000 -0.00000 0.00000 0.00166 -0.00000 -0.00000 0.00000 -0.33302
|
|
0.00000 -0.00000 0.49142 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.21831 0.00000 -0.00000
|
|
0.01560 -0.00000 0.00000 -0.00000 0.47066 -0.00000 -0.00000 -0.00000 0.00000 -0.10531 0.00000 -0.00000 0.00000 -0.00166
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.49080 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 -0.00166 -0.00000 0.00000 -0.00000 0.10531 0.00000 0.00000 0.47066 -0.00000 0.00000 -0.00000 -0.01560 0.00000
|
|
-0.00000 0.00000 -0.00000 0.21831 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.45857 0.00000 -0.00000 -0.00000
|
|
-0.00000 0.33302 -0.00000 0.00000 0.00000 0.00166 0.00000 -0.00000 -0.01560 0.00000 0.00000 0.00000 0.47872 -0.00000
|
|
|
|
-- spin components 1 2
|
|
0.00000 0.00000 -0.13369 -0.00000 -0.00000 0.00000 -0.00000 0.00490 -0.00000 0.00000 -0.00000 0.13225 0.00000 -0.00000
|
|
0.13369 -0.00000 -0.00000 0.00000 -0.17259 0.00000 -0.00000 -0.00000 0.00000 0.17259 0.00000 -0.00000 0.00000 0.13369
|
|
0.00000 0.00000 0.17259 0.00000 -0.00000 0.00000 0.00000 0.27169 0.00000 -0.00000 -0.00000 0.17512 -0.00000 -0.00000
|
|
-0.00000 -0.00490 0.00000 0.00000 0.00000 -0.27169 0.00000 -0.00000 0.27169 0.00000 0.00000 0.00000 -0.00490 0.00000
|
|
0.00000 -0.00000 0.00000 -0.17259 -0.00000 0.00000 -0.27169 0.00000 -0.00000 -0.00000 0.17512 0.00000 -0.00000 0.00000
|
|
-0.00000 -0.13225 -0.00000 0.00000 -0.00000 -0.17512 -0.00000 0.00000 -0.17512 0.00000 -0.00000 0.00000 0.13225 -0.00000
|
|
-0.00000 0.00000 0.00000 -0.13369 0.00000 0.00000 0.00490 0.00000 -0.00000 0.00000 -0.13225 -0.00000 -0.00000 0.00000
|
|
|
|
-- spin components 2 1
|
|
0.00000 -0.00000 0.13369 0.00000 0.00000 0.00000 -0.00000 0.00490 0.00000 0.00000 -0.00000 0.13225 -0.00000 -0.00000
|
|
-0.13369 0.00000 -0.00000 -0.00000 0.17259 -0.00000 0.00000 -0.00000 0.00000 0.17259 -0.00000 -0.00000 0.00000 0.13369
|
|
-0.00000 0.00000 -0.17259 -0.00000 -0.00000 -0.00000 0.00000 0.27169 -0.00000 -0.00000 -0.00000 0.17512 0.00000 -0.00000
|
|
-0.00000 -0.00490 -0.00000 0.00000 0.00000 -0.27169 0.00000 0.00000 -0.27169 -0.00000 -0.00000 -0.00000 0.00490 -0.00000
|
|
-0.00000 -0.00000 0.00000 -0.17259 0.00000 0.00000 0.27169 -0.00000 -0.00000 0.00000 -0.17512 -0.00000 0.00000 -0.00000
|
|
-0.00000 -0.13225 0.00000 0.00000 -0.00000 -0.17512 0.00000 -0.00000 0.17512 -0.00000 -0.00000 -0.00000 -0.13225 0.00000
|
|
0.00000 0.00000 0.00000 -0.13369 -0.00000 0.00000 -0.00490 -0.00000 0.00000 -0.00000 0.13225 0.00000 -0.00000 -0.00000
|
|
|
|
-- spin components 2 2
|
|
0.47872 -0.00000 -0.00000 -0.00000 0.01560 -0.00000 -0.00000 0.00000 -0.00000 -0.00166 -0.00000 0.00000 -0.00000 0.33302
|
|
0.00000 0.00000 0.49142 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.21831 0.00000 0.00000
|
|
0.01560 -0.00000 0.00000 0.00000 0.47066 -0.00000 -0.00000 0.00000 -0.00000 0.10531 0.00000 0.00000 -0.00000 0.00166
|
|
0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.49080 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
|
|
-0.00000 0.00166 -0.00000 -0.00000 0.00000 -0.10531 0.00000 -0.00000 0.47066 -0.00000 0.00000 0.00000 -0.01560 0.00000
|
|
-0.00000 -0.00000 0.00000 -0.21831 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.45857 0.00000 -0.00000 0.00000
|
|
0.00000 -0.33302 -0.00000 -0.00000 -0.00000 -0.00166 0.00000 0.00000 -0.01560 0.00000 0.00000 -0.00000 0.47872 -0.00000
|
|
|
|
ETOT 1 -112.56044569451 -1.126E+02 4.764E-11 1.060E+00
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.90950869E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -2.90950869E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -2.90950869E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
density residual= 1.060E+00 exceeds tolvrs= 1.000E-08
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.7000000, 3.7000000, ]
|
|
- [ 3.7000000, 0.0000000, 3.7000000, ]
|
|
- [ 3.7000000, 3.7000000, 0.0000000, ]
|
|
lattice_lengths: [ 5.23259, 5.23259, 5.23259, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0130600E+02
|
|
convergence: {deltae: -1.126E+02, res2: 1.060E+00, residm: 4.764E-11, diffor: 0.000E+00, }
|
|
etotal : -1.12560446E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.71977097E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -2.90950869E-03, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -2.90950869E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -2.90950869E-03, ]
|
|
pressure_GPa: 8.5601E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Gd]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. mag(i)=approximate local magnetic moment.
|
|
Atom Radius Total density mag(x) mag(y) mag(z)
|
|
1 2.53946 16.455774 0.000000 -0.000000 0.000000
|
|
---------------------------------------------------------------------
|
|
Total magnetization (spheres) 0.000000 -0.000000 0.000000
|
|
Total magnetization (exact) -0.000000 -0.000000 0.000000
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 7.046399412536866
|
|
Compensation charge over fine fft grid = 6.541415940629921
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Component up-up
|
|
=== REAL PART:
|
|
1.04942 -0.30108 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.30108 0.10631 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.19825 0.00000 0.00000 -0.21439 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.19825 0.00000 0.00000 -0.21439 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.19825 0.00000 0.00000 -0.21439 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.21439 0.00000 0.00000 0.55271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.21439 0.00000 0.00000 0.55271 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.21439 0.00000 0.00000 0.55271 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.08872 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.08872 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.08880 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.08872 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.04907 -0.00000 -0.00000 0.04853 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.04907 0.00000 -0.00000 -0.04853 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.04853 -0.00000 -0.00000 -0.04802 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.04853 0.00000 0.00000 0.04802 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00197 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00197 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component dwn-dwn
|
|
=== REAL PART:
|
|
1.04942 -0.30108 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.30108 0.10631 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.19825 0.00000 0.00000 -0.21439 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.19825 0.00000 0.00000 -0.21439 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.19825 0.00000 0.00000 -0.21439 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.21439 0.00000 0.00000 0.55271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.21439 0.00000 0.00000 0.55271 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.21439 0.00000 0.00000 0.55271 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.08872 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.08872 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.08880 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.08872 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.04907 -0.00000 -0.00000 -0.04853 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.04907 0.00000 -0.00000 0.04853 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.04853 -0.00000 -0.00000 0.04802 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.04853 0.00000 0.00000 -0.04802 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00197 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00197 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component up-dwn
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.04907 0.00000 0.00000 -0.04853 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.04907 0.00000 0.00000 0.04853 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.04853 0.00000 0.00000 0.04802 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.04853 0.00000 0.00000 -0.04802 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00197 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00197 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00342 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00342 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.04907 -0.00000 -0.00000 -0.04853 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.04907 -0.00000 -0.00000 0.04853 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.04853 0.00000 -0.00000 0.04802 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.04853 0.00000 0.00000 -0.04802 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00197 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00342 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00342 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00197 0.00000 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component dwn-up
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.04907 0.00000 0.00000 0.04853 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.04907 0.00000 0.00000 -0.04853 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.04853 0.00000 0.00000 -0.04802 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.04853 0.00000 0.00000 0.04802 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00197 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00197 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00342 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00342 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.04907 -0.00000 -0.00000 -0.04853 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.04907 -0.00000 -0.00000 0.04853 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.04853 0.00000 -0.00000 0.04802 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.04853 0.00000 0.00000 -0.04802 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00197 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00342 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00342 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00197 0.00000 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Component dens (n)
|
|
=== REAL PART:
|
|
2.02104 0.08412 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.08412 1.33551 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.98182 0.00000 0.00000 0.03873 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.98182 0.00000 0.00000 0.03873 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.98182 0.00000 0.00000 0.03873 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.03873 0.00000 0.00000 0.03069 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.03873 0.00000 0.00000 0.03069 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.03873 0.00000 -0.00000 0.03069 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.84608 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.84608 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.81249 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.84608 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component magn (x)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.01748 0.00000 -0.00000 -0.07713 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.01748 -0.00000 -0.00000 0.07713 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 -0.07713 0.00000 -0.00000 0.00486 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.07713 -0.00000 -0.00000 -0.00486 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00308 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.01142 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.01142 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00308 0.00000 -0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component magn (y)
|
|
=== REAL PART:
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
|
|
-0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
-0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.01748 0.00000 0.00000 -0.07713 -0.00000 -0.00000 -0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.01748 0.00000 0.00000 0.07713 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 -0.00000 -0.07713 -0.00000 -0.00000 0.00486 -0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.07713 0.00000 -0.00000 -0.00486 0.00000 0.00000 -0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00308 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00308 -0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.01142 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01142 0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component magn (z)
|
|
=== REAL PART:
|
|
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 -0.00000 0.00000 0.01748 0.00000 0.00000 0.07713 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
|
|
-0.00000 -0.00000 -0.01748 -0.00000 -0.00000 -0.07713 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 0.00000 -0.00000 0.00000 0.07713 0.00000 -0.00000 -0.00486 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 -0.07713 -0.00000 -0.00000 0.00486 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00308 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00308 0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
|
|
"PAW+U" part of augmentation waves occupancies Rhoij:
|
|
Atom # 1 - L=3 ONLY - Component dens (n)
|
|
=== REAL PART:
|
|
0.96578 0.00000 0.03073 0.00000 0.00000 0.00000 0.00000 0.02782 0.00000 0.00148 0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 0.99196 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.03399 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.03073 0.00000 0.94991 0.00000 -0.00000 0.00000 0.00000 0.00148 0.00000 0.02705 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.98958 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02896 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00000 0.00000 0.94991 0.00000 -0.03073 0.00000 0.00000 -0.00000 0.00000 0.02705 0.00000 -0.00148
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.92610 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.02591 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.03073 0.00000 0.96578 -0.00000 0.00000 -0.00000 0.00000 -0.00148 0.00000 0.02782
|
|
0.02782 0.00000 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00759 0.00000 0.00216 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.03399 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01217 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00148 0.00000 0.02705 0.00000 -0.00000 0.00000 -0.00000 0.00216 -0.00000 0.00648 -0.00000 -0.00000 0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.02896 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00927 0.00000 0.00000 0.00000
|
|
-0.00000 0.00000 0.00000 0.00000 0.02705 -0.00000 -0.00148 0.00000 0.00000 -0.00000 0.00000 0.00648 0.00000 -0.00216
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.02591 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00480 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00148 0.00000 0.02782 0.00000 0.00000 -0.00000 0.00000 -0.00216 0.00000 0.00759
|
|
=== IMAGINARY PART:
|
|
0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
|
|
-0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
|
|
Atom # 1 - L=3 ONLY - Component magn (x)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000
|
|
-0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
|
|
-0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 0.00000 0.00952 -0.00000 0.26602 -0.00000 0.00000 0.00000 -0.00000 0.00102 -0.00000 0.00391 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 0.34733 -0.00000 0.26904 0.00000 -0.00000 -0.00000 -0.00000 0.00473 -0.00000 0.00366
|
|
-0.00000 0.00000 -0.00000 0.54643 -0.00000 0.35249 -0.00000 -0.00000 -0.00000 -0.00000 0.00187 -0.00000 0.00568 -0.00000
|
|
-0.00952 0.00000 -0.54643 -0.00000 0.00000 -0.00000 -0.00000 0.00248 -0.00000 -0.00639 -0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 -0.34733 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00013 0.00000 -0.00000 -0.00000 0.00000 -0.00000
|
|
-0.26602 0.00000 -0.35249 0.00000 -0.00000 -0.00000 0.00000 0.00061 0.00000 -0.00218 -0.00000 -0.00000 -0.00000 0.00000
|
|
0.00000 -0.26904 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00248 0.00000 -0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00031 0.00000 -0.00036 0.00000
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00000 -0.00010 0.00000 -0.00000 0.00000 -0.00000 -0.00030 0.00000 -0.00023
|
|
0.00000 0.00000 0.00000 0.00639 -0.00000 0.00218 0.00000 0.00000 -0.00000 0.00000 -0.00019 0.00000 -0.00008 -0.00000
|
|
-0.00102 0.00000 -0.00187 0.00000 0.00000 0.00000 -0.00000 -0.00031 0.00000 0.00019 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00473 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00391 0.00000 -0.00568 0.00000 -0.00000 0.00000 0.00000 0.00036 -0.00000 0.00008 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00366 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00023 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Atom # 1 - L=3 ONLY - Component magn (y)
|
|
=== REAL PART:
|
|
-0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
|
|
-0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.26904 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.26904 -0.00000 -0.34733 -0.00000 0.00000 0.00000 0.00000 0.00366 0.00000 -0.00473 -0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.34733 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00013 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00000 0.00000 -0.00000 -0.00000 0.54643 -0.00000 -0.00952 -0.00000 -0.00000 -0.00000 0.00000 0.00639 -0.00000 0.00248
|
|
0.00000 -0.00000 -0.00000 -0.54643 0.00000 0.35249 -0.00000 0.00000 -0.00000 -0.00000 -0.00187 -0.00000 0.00568 0.00000
|
|
-0.00000 -0.00000 -0.00000 0.00000 -0.35249 -0.00000 0.26602 0.00000 -0.00000 -0.00000 -0.00000 -0.00218 -0.00000 -0.00061
|
|
-0.00000 -0.00000 0.00000 0.00952 0.00000 -0.26602 -0.00000 -0.00000 -0.00000 0.00000 0.00102 0.00000 -0.00391 0.00000
|
|
0.00000 -0.00366 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00010 -0.00000 0.00013 0.00000 0.00000 0.00000 0.00000 -0.00023 0.00000 0.00030 -0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00000 0.00473 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00030 0.00000 -0.00000 -0.00000 -0.00000 0.00000
|
|
-0.00000 0.00000 -0.00000 -0.00000 0.00187 0.00000 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00019 -0.00000 -0.00031
|
|
-0.00000 -0.00000 -0.00000 -0.00639 0.00000 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00019 0.00000 -0.00008 0.00000
|
|
-0.00000 -0.00000 -0.00000 0.00000 -0.00568 0.00000 0.00391 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00000 -0.00036
|
|
-0.00000 -0.00000 -0.00000 -0.00248 -0.00000 0.00061 -0.00000 0.00000 0.00000 -0.00000 0.00031 -0.00000 0.00036 0.00000
|
|
Atom # 1 - L=3 ONLY - Component magn (z)
|
|
=== REAL PART:
|
|
-0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
-0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
-0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
|
|
-0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 0.00000 -0.00000 0.00306 -0.00000 -0.66988 0.00000 0.00000 0.00000 -0.00000 -0.00386 -0.00000 -0.00560
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.43934 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00598 -0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.21197 -0.00000 -0.00306 0.00000 -0.00000 -0.00000 -0.00000 -0.00155 -0.00000 -0.00186
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00306 0.00000 0.21197 0.00000 0.00000 -0.00000 0.00000 -0.00186 -0.00000 0.00155 0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.43934 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00017 0.00000 -0.00000 0.00000 0.00000 0.00000
|
|
0.66988 0.00000 0.00306 -0.00000 -0.00000 0.00000 -0.00000 0.00560 0.00000 -0.00386 -0.00000 -0.00000 0.00000 -0.00000
|
|
-0.00000 0.00000 -0.00000 0.00000 0.00186 -0.00000 -0.00560 -0.00000 -0.00000 0.00000 -0.00000 0.00007 0.00000 0.00019
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00038 0.00000
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.00155 -0.00000 0.00386 -0.00000 0.00000 -0.00000 0.00000 0.00047 0.00000 -0.00007
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000
|
|
0.00386 0.00000 0.00155 0.00000 0.00000 -0.00000 0.00000 -0.00007 -0.00000 -0.00047 -0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 0.00598 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00000
|
|
0.00560 0.00000 0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00019 -0.00000 0.00007 -0.00000 -0.00000 -0.00000 -0.00000
|
|
|
|
---------- DFT+U DATA ---------------------------------------------------
|
|
|
|
====== For Atom 1, occupations for correlated orbitals. lpawu = 3
|
|
|
|
(This is PAW atomic orbital occupations)
|
|
(For Wannier orbital occupations, refer to DFT+DMFT occupations above)
|
|
=> On atom 1, for lpawu, local Mag. x is 0.15294780E-26
|
|
local Mag. y is 0.31403576E-26
|
|
local Mag. z is -0.68265097E-25
|
|
norm of Mag. is 0.68354405E-25
|
|
(along mag axis) occ. for majority spin is = 3.28750
|
|
(along mag axis) occ. for minority spin is = 3.28750
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for component up-up
|
|
( 0.47117, 0.00000) ( 0.00000, 0.00000) ( 0.01496, -0.00000) ( 0.00000, -0.00000) ( 0.00000, 0.00155) ( 0.00000, -0.00000) ( 0.00000, -0.32751) (
|
|
( 0.00000, -0.00000) ( 0.48367, 0.00000) ( -0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.00000, -0.00000) ( -0.00000, -0.21483) ( 0.00000, -0.00000) (
|
|
( 0.01496, 0.00000) ( -0.00000, -0.00000) ( 0.46344, 0.00000) ( -0.00000, -0.00000) ( -0.00000, -0.10364) ( 0.00000, -0.00000) ( 0.00000, -0.00155) (
|
|
( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00000, 0.00000) ( 0.48276, 0.00000) ( 0.00000, -0.00000) ( 0.00000, -0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, -0.00155) ( 0.00000, 0.00000) ( -0.00000, 0.10364) ( 0.00000, 0.00000) ( 0.46344, 0.00000) ( 0.00000, -0.00000) ( -0.01496, 0.00000) (
|
|
( 0.00000, 0.00000) ( -0.00000, 0.21483) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.45185, 0.00000) ( -0.00000, -0.00000) (
|
|
( 0.00000, 0.32751) ( 0.00000, 0.00000) ( 0.00000, 0.00155) ( 0.00000, -0.00000) ( -0.01496, -0.00000) ( -0.00000, 0.00000) ( 0.47117, 0.00000) (
|
|
|
|
|
|
Occupation matrix for component dwn-dwn
|
|
( 0.47117, 0.00000) ( 0.00000, -0.00000) ( 0.01496, -0.00000) ( -0.00000, 0.00000) ( -0.00000, -0.00155) ( 0.00000, 0.00000) ( 0.00000, 0.32751) (
|
|
( 0.00000, 0.00000) ( 0.48367, 0.00000) ( -0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.21483) ( 0.00000, 0.00000) (
|
|
( 0.01496, 0.00000) ( -0.00000, 0.00000) ( 0.46344, 0.00000) ( -0.00000, 0.00000) ( -0.00000, 0.10364) ( 0.00000, 0.00000) ( -0.00000, 0.00155) (
|
|
( -0.00000, -0.00000) ( 0.00000, 0.00000) ( -0.00000, -0.00000) ( 0.48276, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00000, -0.00000) (
|
|
( -0.00000, 0.00155) ( 0.00000, -0.00000) ( -0.00000, -0.10364) ( 0.00000, -0.00000) ( 0.46344, 0.00000) ( 0.00000, 0.00000) ( -0.01496, 0.00000) (
|
|
( 0.00000, -0.00000) ( 0.00000, -0.21483) ( 0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.45185, 0.00000) ( -0.00000, 0.00000) (
|
|
( 0.00000, -0.32751) ( 0.00000, -0.00000) ( -0.00000, -0.00155) ( -0.00000, 0.00000) ( -0.01496, -0.00000) ( -0.00000, -0.00000) ( 0.47117, 0.00000) (
|
|
|
|
|
|
Occupation matrix for component up-dwn
|
|
( 0.00000, 0.00000) ( -0.13156, -0.00000) ( -0.00000, 0.00000) ( -0.00000, 0.00470) ( -0.00000, 0.00000) ( -0.00000, 0.13009) ( 0.00000, -0.00000) (
|
|
( 0.13156, -0.00000) ( 0.00000, -0.00000) ( -0.16984, 0.00000) ( 0.00000, -0.00000) ( 0.00000, 0.16984) ( 0.00000, -0.00000) ( 0.00000, 0.13156) (
|
|
( 0.00000, -0.00000) ( 0.16984, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.26717) ( 0.00000, -0.00000) ( -0.00000, 0.17228) ( 0.00000, -0.00000) (
|
|
( -0.00000, -0.00470) ( 0.00000, 0.00000) ( 0.00000, -0.26717) ( -0.00000, -0.00000) ( 0.26717, 0.00000) ( 0.00000, -0.00000) ( -0.00470, 0.00000) (
|
|
( 0.00000, -0.00000) ( 0.00000, -0.16984) ( -0.00000, 0.00000) ( -0.26717, 0.00000) ( -0.00000, -0.00000) ( 0.17228, 0.00000) ( -0.00000, 0.00000) (
|
|
( -0.00000, -0.13009) ( -0.00000, 0.00000) ( -0.00000, -0.17228) ( 0.00000, 0.00000) ( -0.17228, 0.00000) ( -0.00000, 0.00000) ( 0.13009, -0.00000) (
|
|
( -0.00000, 0.00000) ( 0.00000, -0.13156) ( -0.00000, 0.00000) ( 0.00470, 0.00000) ( 0.00000, 0.00000) ( -0.13009, -0.00000) ( -0.00000, -0.00000) (
|
|
|
|
|
|
Occupation matrix for component dwn-up
|
|
( 0.00000, -0.00000) ( 0.13156, 0.00000) ( 0.00000, 0.00000) ( -0.00000, 0.00470) ( 0.00000, 0.00000) ( -0.00000, 0.13009) ( -0.00000, -0.00000) (
|
|
( -0.13156, 0.00000) ( 0.00000, 0.00000) ( 0.16984, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.16984) ( -0.00000, -0.00000) ( 0.00000, 0.13156) (
|
|
( -0.00000, -0.00000) ( -0.16984, -0.00000) ( 0.00000, -0.00000) ( 0.00000, 0.26717) ( -0.00000, -0.00000) ( -0.00000, 0.17228) ( -0.00000, -0.00000) (
|
|
( -0.00000, -0.00470) ( 0.00000, 0.00000) ( 0.00000, -0.26717) ( -0.00000, 0.00000) ( -0.26717, -0.00000) ( 0.00000, 0.00000) ( 0.00470, -0.00000) (
|
|
( -0.00000, -0.00000) ( 0.00000, -0.16984) ( 0.00000, 0.00000) ( 0.26717, -0.00000) ( -0.00000, 0.00000) ( -0.17228, -0.00000) ( 0.00000, -0.00000) (
|
|
( -0.00000, -0.13009) ( 0.00000, 0.00000) ( -0.00000, -0.17228) ( 0.00000, 0.00000) ( 0.17228, -0.00000) ( -0.00000, -0.00000) ( -0.13009, 0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, -0.13156) ( 0.00000, 0.00000) ( -0.00470, -0.00000) ( -0.00000, -0.00000) ( 0.13009, 0.00000) ( -0.00000, 0.00000) (
|
|
|
|
|
|
|
|
== Occupation matrix in the complex harmonics basis for component up-up
|
|
( 0.79868, 0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.00000, -0.00000) ( 0.01651, -0.00000) ( -0.00000, -0.00000) ( 0.00000, -0.00000) (
|
|
( 0.00000, -0.00000) ( 0.68259, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( -0.01591, -0.00000) ( -0.00000, -0.00000) (
|
|
( -0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.56708, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.01342, -0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.48276, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) (
|
|
( 0.01651, 0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.00000, -0.00000) ( 0.35980, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) (
|
|
( -0.00000, 0.00000) ( -0.01591, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.25293, 0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, 0.00000) ( -0.00000, 0.00000) ( 0.01342, 0.00000) ( 0.00000, 0.00000) ( -0.00000, -0.00000) ( 0.00000, -0.00000) ( 0.14366, 0.00000) (
|
|
|
|
== Occupation matrix in the complex harmonics basis for component dwn-dwn
|
|
( 0.14366, 0.00000) ( -0.00000, -0.00000) ( -0.00000, -0.00000) ( -0.00000, 0.00000) ( 0.01342, 0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) (
|
|
( -0.00000, 0.00000) ( 0.25293, 0.00000) ( -0.00000, -0.00000) ( 0.00000, 0.00000) ( -0.00000, 0.00000) ( -0.01591, 0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, 0.00000) ( -0.00000, 0.00000) ( 0.35980, 0.00000) ( -0.00000, -0.00000) ( 0.00000, 0.00000) ( -0.00000, 0.00000) ( 0.01651, 0.00000) (
|
|
( -0.00000, -0.00000) ( 0.00000, 0.00000) ( -0.00000, 0.00000) ( 0.48276, 0.00000) ( -0.00000, -0.00000) ( 0.00000, 0.00000) ( -0.00000, 0.00000) (
|
|
( 0.01342, -0.00000) ( -0.00000, -0.00000) ( 0.00000, -0.00000) ( -0.00000, 0.00000) ( 0.56708, 0.00000) ( -0.00000, -0.00000) ( -0.00000, 0.00000) (
|
|
( 0.00000, -0.00000) ( -0.01591, -0.00000) ( -0.00000, -0.00000) ( 0.00000, 0.00000) ( -0.00000, 0.00000) ( 0.68259, 0.00000) ( -0.00000, -0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, -0.00000) ( 0.01651, -0.00000) ( -0.00000, -0.00000) ( 0.00000, -0.00000) ( -0.00000, 0.00000) ( 0.79868, 0.00000) (
|
|
|
|
== Occupation matrix in the complex harmonics basis for component up-dwn
|
|
( 0.00000, 0.00000) ( -0.26164, -0.00000) ( 0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00147, -0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.34212, 0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( -0.00000, 0.00000) ( 0.00147, 0.00000) (
|
|
( 0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.37784, 0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( -0.00000, -0.00000) (
|
|
( -0.00664, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00000, -0.00000) ( -0.37784, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, 0.00000) ( -0.00244, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00000, -0.00000) ( -0.34212, -0.00000) ( -0.00000, 0.00000) (
|
|
( 0.00000, -0.00000) ( -0.00000, 0.00000) ( -0.00244, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00000, -0.00000) ( -0.26164, 0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, -0.00000) ( -0.00000, -0.00000) ( -0.00664, -0.00000) ( -0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00000, -0.00000) (
|
|
|
|
== Occupation matrix in the complex harmonics basis for component dwn-up
|
|
( 0.00000, -0.00000) ( 0.00000, -0.00000) ( 0.00000, 0.00000) ( -0.00664, -0.00000) ( 0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) (
|
|
( -0.26164, 0.00000) ( 0.00000, -0.00000) ( 0.00000, -0.00000) ( 0.00000, 0.00000) ( -0.00244, 0.00000) ( -0.00000, -0.00000) ( 0.00000, 0.00000) (
|
|
( 0.00000, 0.00000) ( -0.34212, -0.00000) ( 0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( -0.00244, -0.00000) ( -0.00000, 0.00000) (
|
|
( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.37784, -0.00000) ( -0.00000, 0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00664, 0.00000) (
|
|
( 0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.00000, -0.00000) ( -0.37784, 0.00000) ( -0.00000, 0.00000) ( 0.00000, -0.00000) ( -0.00000, -0.00000) (
|
|
( 0.00147, 0.00000) ( -0.00000, -0.00000) ( 0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.34212, 0.00000) ( -0.00000, 0.00000) ( 0.00000, -0.00000) (
|
|
( 0.00000, -0.00000) ( 0.00147, -0.00000) ( -0.00000, 0.00000) ( 0.00000, 0.00000) ( -0.00000, -0.00000) ( -0.26164, -0.00000) ( -0.00000, 0.00000) (
|
|
|
|
|
|
|
|
== Occupation matrix in the J (= L-1/2, L+1/2) and M_J basis
|
|
( 0.904, 0.000) ( -0.000, 0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( 0.002, -0.000) ( -0.000, 0.000) ( -0.000, -0.000) ( -0.004, 0.000) ( -0.000, -0.000) ( 0.000, -0.000) ( -0.000, 0.000) ( -0.018, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) (
|
|
( -0.000, -0.000) ( 0.899, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( -0.000, -0.000) ( 0.002, 0.000) ( 0.000, -0.000) ( -0.000, -0.000) ( 0.001, -0.000) ( -0.000, -0.000) ( 0.000, 0.000) ( -0.000, 0.000) ( 0.014, -0.000) ( 0.000, 0.000) (
|
|
( -0.000, -0.000) ( 0.000, -0.000) ( 0.905, 0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( -0.000, 0.000) ( -0.000, -0.000) ( 0.000, -0.000) ( -0.000, 0.000) ( 0.012, -0.000) ( -0.000, -0.000) ( 0.000, 0.000) ( -0.000, 0.000) ( -0.014, 0.000) (
|
|
( 0.000, 0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( 0.905, 0.000) ( -0.000, -0.000) ( -0.000, 0.000) ( 0.014, -0.000) ( -0.000, -0.000) ( 0.000, 0.000) ( -0.000, 0.000) ( -0.012, 0.000) ( -0.000, -0.000) ( -0.000, -0.000) ( -0.000, 0.000) (
|
|
( 0.002, 0.000) ( -0.000, 0.000) ( 0.000, -0.000) ( -0.000, 0.000) ( 0.899, 0.000) ( 0.000, -0.000) ( 0.000, -0.000) ( -0.014, 0.000) ( -0.000, -0.000) ( 0.000, 0.000) ( -0.000, 0.000) ( -0.001, 0.000) ( -0.000, 0.000) ( 0.000, -0.000) (
|
|
( -0.000, -0.000) ( 0.002, -0.000) ( -0.000, -0.000) ( 0.000, -0.000) ( 0.000, 0.000) ( 0.904, 0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( 0.018, -0.000) ( -0.000, -0.000) ( 0.000, -0.000) ( -0.000, 0.000) ( 0.004, -0.000) ( -0.000, 0.000) (
|
|
( -0.000, 0.000) ( -0.000, 0.000) ( -0.000, 0.000) ( 0.014, 0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( 0.144, 0.000) ( 0.000, -0.000) ( -0.000, -0.000) ( -0.000, 0.000) ( 0.004, -0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.000, -0.000) (
|
|
( -0.004, -0.000) ( -0.000, 0.000) ( 0.000, 0.000) ( -0.000, 0.000) ( -0.014, -0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.148, 0.000) ( 0.000, -0.000) ( 0.000, -0.000) ( 0.000, -0.000) ( -0.004, 0.000) ( -0.000, 0.000) ( 0.000, 0.000) (
|
|
( -0.000, 0.000) ( 0.001, 0.000) ( -0.000, -0.000) ( 0.000, -0.000) ( -0.000, 0.000) ( 0.018, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.143, 0.000) ( -0.000, -0.000) ( 0.000, -0.000) ( -0.000, -0.000) ( -0.004, -0.000) ( -0.000, -0.000) (
|
|
( 0.000, 0.000) ( -0.000, 0.000) ( 0.012, 0.000) ( -0.000, -0.000) ( 0.000, -0.000) ( -0.000, 0.000) ( -0.000, -0.000) ( -0.000, 0.000) ( -0.000, 0.000) ( 0.145, 0.000) ( 0.000, -0.000) ( 0.000, -0.000) ( -0.000, 0.000) ( 0.004, 0.000) (
|
|
( -0.000, -0.000) ( 0.000, -0.000) ( -0.000, 0.000) ( -0.012, -0.000) ( -0.000, -0.000) ( -0.000, 0.000) ( 0.004, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.000, 0.000) ( 0.145, 0.000) ( 0.000, 0.000) ( -0.000, -0.000) ( 0.000, -0.000) (
|
|
( -0.018, -0.000) ( -0.000, -0.000) ( 0.000, -0.000) ( -0.000, 0.000) ( -0.001, -0.000) ( -0.000, -0.000) ( 0.000, -0.000) ( -0.004, -0.000) ( -0.000, 0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( 0.143, 0.000) ( -0.000, 0.000) ( 0.000, -0.000) (
|
|
( 0.000, -0.000) ( 0.014, 0.000) ( -0.000, -0.000) ( 0.000, 0.000) ( -0.000, -0.000) ( 0.004, 0.000) ( 0.000, -0.000) ( -0.000, -0.000) ( -0.004, 0.000) ( -0.000, -0.000) ( 0.000, 0.000) ( -0.000, -0.000) ( 0.148, 0.000) ( -0.000, 0.000) (
|
|
( 0.000, -0.000) ( 0.000, -0.000) ( -0.014, -0.000) ( -0.000, -0.000) ( 0.000, 0.000) ( -0.000, -0.000) ( 0.000, 0.000) ( 0.000, -0.000) ( -0.000, 0.000) ( 0.004, -0.000) ( 0.000, 0.000) ( -0.000, 0.000) ( -0.000, -0.000) ( 0.144, 0.000) (
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 19.445E-13; max= 47.642E-12
|
|
-0.2500 0.5000 0.0000 1 4.76424E-11 kpt; spin; max resid(k); each band:
|
|
1.67E-14 1.61E-14 3.69E-15 4.07E-15 8.63E-15 8.87E-15 3.70E-15 3.46E-15
|
|
1.75E-13 1.90E-13 9.56E-14 1.48E-13 5.68E-15 5.65E-15 1.11E-13 1.49E-13
|
|
4.09E-14 3.86E-14 5.19E-15 5.16E-15 1.03E-14 1.29E-14 1.19E-14 1.23E-14
|
|
1.59E-13 1.07E-13 8.11E-14 5.87E-14 2.57E-13 1.31E-13 3.31E-14 3.35E-14
|
|
2.18E-13 2.09E-13 5.92E-13 3.08E-12 6.68E-12 6.92E-12 1.64E-12 1.80E-12
|
|
1.69E-11 4.76E-11
|
|
-0.2500 0.0000 0.0000 1 2.05302E-11 kpt; spin; max resid(k); each band:
|
|
1.46E-14 1.44E-14 2.37E-15 2.37E-15 2.00E-15 2.03E-15 7.59E-16 7.62E-16
|
|
2.54E-13 1.97E-12 5.35E-14 3.33E-14 7.99E-15 8.08E-15 3.13E-13 1.91E-13
|
|
2.06E-14 3.57E-14 5.78E-14 1.27E-13 1.12E-14 1.15E-14 1.64E-15 1.64E-15
|
|
4.39E-14 7.56E-14 6.09E-14 6.10E-14 3.24E-13 8.59E-13 1.02E-13 2.92E-13
|
|
2.55E-13 8.40E-14 4.72E-13 5.49E-13 1.50E-12 2.79E-12 9.10E-12 2.05E-11
|
|
1.52E-11 2.02E-11
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
length scales= 7.400000000000 7.400000000000 7.400000000000 bohr
|
|
= 3.915911343566 3.915911343566 3.915911343566 angstroms
|
|
prteigrs : about to open file t21o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.57198 Average Vxc (hartree)= -0.54817
|
|
Eigenvalues (hartree) for nkpt= 2 k points:
|
|
kpt# 1, nband= 42, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.96354 -0.96354 -0.30776 -0.30776 -0.17593 -0.17593 -0.10283 -0.10283
|
|
0.47048 0.47048 0.53740 0.53740 0.55193 0.55193 0.55586 0.55586
|
|
0.56728 0.56728 0.57977 0.57977 0.58641 0.58641 0.58725 0.58725
|
|
0.62582 0.62582 0.77638 0.77638 0.81691 0.81691 1.07464 1.07464
|
|
1.14429 1.14429 1.29483 1.29483 1.33950 1.33950 1.45637 1.45637
|
|
1.66179 1.66179
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.98397 0.98397 0.89519 0.89519 0.85695 0.85695 0.85662 0.85662
|
|
0.58207 0.58207 0.23369 0.23369 0.15938 0.15938 0.24279 0.24279
|
|
0.39722 0.39722 0.00274 0.00274 0.00213 0.00213 0.00007 0.00007
|
|
0.00026 0.00026 0.00012 0.00012 0.00019 0.00019 0.00013 0.00013
|
|
0.00000 0.00000
|
|
kpt# 2, nband= 42, wtk= 0.25000, kpt= -0.2500 0.0000 0.0000 (reduced coord)
|
|
-0.99883 -0.99883 -0.25042 -0.25042 -0.10325 -0.10325 -0.03589 -0.03589
|
|
0.49562 0.49562 0.53781 0.53781 0.54696 0.54696 0.55930 0.55930
|
|
0.56785 0.56785 0.57770 0.57770 0.57884 0.57884 0.59471 0.59471
|
|
0.70206 0.70206 0.71164 0.71164 0.73114 0.73114 0.88257 0.88257
|
|
0.88963 0.88963 1.12427 1.12427 1.35754 1.35754 1.54245 1.54245
|
|
1.54336 1.54336
|
|
occupation numbers for kpt# 2
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.95321 0.95321 0.82431 0.82431 0.92734 0.92734 0.87564 0.87564
|
|
0.22486 0.22486 0.19072 0.19072 0.14005 0.14005 0.20564 0.20564
|
|
0.00482 0.00482 0.00436 0.00436 0.00541 0.00541 0.00090 0.00090
|
|
0.00125 0.00125 0.00071 0.00071 0.00019 0.00019 0.00009 0.00009
|
|
0.00000 0.00000
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 9.8960E-01 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 9.8394E-01 at reduced coord. 0.0000 0.0333 0.9667
|
|
) Minimum= 3.8734E-02 at reduced coord. 0.5000 0.5000 0.5000
|
|
)Next minimum= 3.8813E-02 at reduced coord. 0.5000 0.5000 0.4667
|
|
Integrated= 1.8000E+01
|
|
x component of magnetization [el/Bohr^3]
|
|
) Maximum= 0.0000E+00 at reduced coord. 0.9667 0.9667 0.9667
|
|
)Next maximum= 0.0000E+00 at reduced coord. 0.9333 0.9667 0.9667
|
|
) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next minimum= 0.0000E+00 at reduced coord. 0.0333 0.0000 0.0000
|
|
Integrated= 0.0000E+00
|
|
y component of magnetization [el/Bohr^3]
|
|
) Maximum= 0.0000E+00 at reduced coord. 0.9667 0.9667 0.9667
|
|
)Next maximum= 0.0000E+00 at reduced coord. 0.9333 0.9667 0.9667
|
|
) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next minimum= 0.0000E+00 at reduced coord. 0.0333 0.0000 0.0000
|
|
Integrated= 0.0000E+00
|
|
z component of magnetization [el/Bohr^3]
|
|
) Maximum= 0.0000E+00 at reduced coord. 0.9667 0.9667 0.9667
|
|
)Next maximum= 0.0000E+00 at reduced coord. 0.9333 0.9667 0.9667
|
|
) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next minimum= 0.0000E+00 at reduced coord. 0.0333 0.0000 0.0000
|
|
Integrated= 0.0000E+00
|
|
Magnetization (absolute value) [el/Bohr^3]
|
|
) Maximum= 0.0000E+00 at reduced coord. 0.9667 0.9667 0.9667
|
|
)Next maximum= 0.0000E+00 at reduced coord. 0.9333 0.9667 0.9667
|
|
) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next minimum= 0.0000E+00 at reduced coord. 0.0333 0.0000 0.0000
|
|
Integrated= 0.0000E+00
|
|
Relative magnetization (=zeta, between -1 and 1)
|
|
) Maximum= 0.0000E+00 at reduced coord. 0.9667 0.9667 0.9667
|
|
)Next maximum= 0.0000E+00 at reduced coord. 0.9333 0.9667 0.9667
|
|
) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next minimum= 0.0000E+00 at reduced coord. 0.0333 0.0000 0.0000
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 2, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.16083819859393E+01
|
|
hartree : 1.25541320298265E+01
|
|
xc : -1.05631392141103E+01
|
|
Ewald energy : -1.00371304865735E+02
|
|
psp_core : 1.00040676772558E+01
|
|
local_psp : -4.17230378701313E+01
|
|
spherical_terms : 6.24845510831689E+00
|
|
internal : -1.12242445148638E+02
|
|
total_energy : -1.12242445148638E+02
|
|
total_energy_eV : -3.05427226032458E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 2, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 2.43687553215807E+00
|
|
Ewald energy : -1.00371304865735E+02
|
|
psp_core : 1.00040676772558E+01
|
|
xc_dc : -9.26855562011079E+00
|
|
spherical_terms : -1.53615284180751E+01
|
|
internal : -1.12560445694507E+02
|
|
total_energy_dc : -1.12560445694507E+02
|
|
total_energy_dc_eV : -3.06292549524591E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.90950869E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -2.90950869E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -2.90950869E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 8.5601E+01 GPa]
|
|
- sigma(1 1)= -8.56006867E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -8.56006867E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -8.56006867E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 7.4000000000E+00 7.4000000000E+00 7.4000000000E+00 Bohr
|
|
amu 1.57250000E+02
|
|
dmatpuopt 1
|
|
dmftbandf1 0
|
|
dmftbandf2 40
|
|
dmftbandi1 0
|
|
dmftbandi2 9
|
|
dmft_iter1 0
|
|
dmft_iter2 2
|
|
dmft_mxsf1 3.0000000000E-01
|
|
dmft_mxsf2 7.0000000000E-01
|
|
dmft_nwli1 0
|
|
dmft_nwli2 200000
|
|
dmft_nwlo1 0
|
|
dmft_nwlo2 100
|
|
dmft_rslf1 0
|
|
dmft_rslf2 1
|
|
dmft_solv1 5
|
|
dmft_solv2 2
|
|
ecut 1.20000000E+01 Hartree
|
|
etotal1 -1.1265463142E+02
|
|
etotal2 -1.1256044569E+02
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart2 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
|
|
- fftalg 112
|
|
f4of2_sla 0.00000000E+00
|
|
f6of2_sla 0.00000000E+00
|
|
getwfk -1
|
|
ixc 7
|
|
jdtset 1 2
|
|
kpt -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
kptopt 4
|
|
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
|
|
kptrlen 1.48000000E+01
|
|
lpawu 3
|
|
P mkmem 2
|
|
natom 1
|
|
nband 42
|
|
ndtset 2
|
|
ngfft 18 18 18
|
|
ngfftdg 30 30 30
|
|
nkpt 2
|
|
nspden 4
|
|
nspinor 2
|
|
nstep1 30
|
|
nstep2 1
|
|
nsym 24
|
|
ntypat 1
|
|
occ1 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.999999 0.999999 0.992893 0.992893
|
|
0.946012 0.946012 0.909137 0.909137 0.661792 0.661792
|
|
0.247349 0.247349 0.112834 0.112834 0.101353 0.101353
|
|
0.000456 0.000456 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.999982 0.999982 0.992466 0.992466
|
|
0.972700 0.972700 0.859544 0.859544 0.643304 0.643304
|
|
0.306446 0.306446 0.272691 0.272691 0.037394 0.037394
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ2 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.983971 0.983971 0.895185 0.895185
|
|
0.856954 0.856954 0.856625 0.856625 0.582072 0.582072
|
|
0.233688 0.233688 0.159379 0.159379 0.242787 0.242787
|
|
0.397218 0.397218 0.002737 0.002737 0.002133 0.002133
|
|
0.000068 0.000068 0.000257 0.000257 0.000116 0.000116
|
|
0.000189 0.000189 0.000130 0.000130 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.953209 0.953209 0.824310 0.824310
|
|
0.927341 0.927341 0.875635 0.875635 0.224859 0.224859
|
|
0.190720 0.190720 0.140048 0.140048 0.205635 0.205635
|
|
0.004821 0.004821 0.004356 0.004356 0.005406 0.005406
|
|
0.000899 0.000899 0.001249 0.001249 0.000705 0.000705
|
|
0.000187 0.000187 0.000090 0.000090 0.000000 0.000000
|
|
occopt 3
|
|
optforces1 2
|
|
optforces2 0
|
|
pawcpxocc 2
|
|
pawecutdg 4.00000000E+01 Hartree
|
|
pawprtvol 3
|
|
pawspnorb 1
|
|
prtvol 4
|
|
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 209
|
|
strten1 -1.4642797002E-03 -1.4642797002E-03 -1.4642797002E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 -2.9095086944E-03 -2.9095086944E-03 -2.9095086944E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
|
|
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
|
|
1 0 0 1 -1 0 1 0 -1 0 1 -1 -1 1 0 0 1 0
|
|
-1 0 0 0 0 -1 0 -1 0 0 -1 1 0 0 1 -1 0 1
|
|
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
|
|
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
|
|
-1 0 1 0 -1 1 0 0 1 0 1 0 0 1 -1 -1 1 0
|
|
1 0 -1 1 0 0 1 -1 0 0 -1 0 -1 0 0 0 0 -1
|
|
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
|
|
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
|
|
0 0 -1 0 -1 0 -1 0 0 -1 1 0 0 1 0 0 1 -1
|
|
0 0 1 -1 0 1 0 -1 1 1 -1 0 1 0 -1 1 0 0
|
|
tolvrs 1.00000000E-08
|
|
tsmear 7.00000000E-03 Hartree
|
|
typat 1
|
|
upawu1 0.00000000E+00 Hartree
|
|
upawu2 2.20000000E-01 Hartree
|
|
usedmft1 0
|
|
usedmft2 1
|
|
usepawu1 1
|
|
usepawu2 10
|
|
useylm 1
|
|
wtk 0.75000 0.25000
|
|
znucl 64.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] A self-consistent DFT + DMFT scheme in the projector augmented wave method:
|
|
- applications to cerium, Ce2O3 and Pu2O3 with the Hubbard I solver and comparison to DFT + U,
|
|
- B. Amadon, J. Phys.: Condens. Matter 24 075604 (2012).
|
|
- Comment : Describes the self-consistent implementation of DFT+DMFT in PAW
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2012
|
|
-
|
|
- [2] Plane-wave based electronic structure calculations for correlated materials.
|
|
- using dynamical mean-field theory and projected local orbitals,
|
|
- B. Amadon, F. Lechermann, A. Georges, F. Jollet, T.O. Wehling, A.I. Lichenstein,
|
|
- Phys. Rev. B 77, 205112 (2008).
|
|
- Comment: to be cited in case the computation of overlap operator for Wannier90 interface within PAW is used,
|
|
- i.e. prtwant=2 and usepaw=1. The paper describes also the DFT+DMFT implementation on Wannier functions
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2008
|
|
-
|
|
- [3] Gamma and beta cerium: DFT+U calculations of ground-state parameters.
|
|
- B. Amadon, F. Jollet and M. Torrent, Phys. Rev. B 77, 155104 (2008).
|
|
- Comment: DFT+U calculations, usepawu/=0. Strong suggestion to cite this paper.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2008a
|
|
-
|
|
- [4] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
|
|
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
|
|
- Comment: PAW calculations. Strong suggestion to cite this paper.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
|
|
-
|
|
- [5] 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.
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
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-
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- Proc. 0 individual time (sec): cpu= 86.0 wall= 86.3
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================================================================================
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Calculation completed.
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.Delivered 15 WARNINGs and 14 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 86.0 wall= 86.3
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