mirror of https://github.com/abinit/abinit.git
1461 lines
148 KiB
Plaintext
1461 lines
148 KiB
Plaintext
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.Version 10.1.4.5 of ABINIT, released Sep 2024.
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.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ABINIT comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Fri 13 Sep 2024.
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- ( at 19h11 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v6_t47/t47.abi
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- output file -> t47.abo
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- root for input files -> t47i
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- root for output files -> t47o
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DATASET 1 : space group Fm -3 m (#225); 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 = 15 mpssoang = 4 mqgrid = 3001
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natom = 1 nloc_mem = 2 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 1
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occopt = 3 xclevel = 1
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- mband = 24 mffmem = 1 mkmem = 1
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mpw = 108 nfft = 3375 nkpt = 1
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 18 nfftf = 5832
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================================================================================
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P This job should need less than 8.250 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.081 Mbytes ; DEN or POT disk file : 0.091 Mbytes.
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================================================================================
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DATASET 2 : space group Fm -3 m (#225); 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 = 15 mpssoang = 4 mqgrid = 3001
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natom = 1 nloc_mem = 2 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 1
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occopt = 3 xclevel = 1
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- mband = 24 mffmem = 1 mkmem = 1
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mpw = 108 nfft = 3375 nkpt = 1
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 18 nfftf = 5832
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================================================================================
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P This job should need less than 8.250 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.081 Mbytes ; DEN or POT disk file : 0.091 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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dmatpawu1 1.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 1.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 1.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 1.00000
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0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 1.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000
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1.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 1.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000
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dmatpawu2 -10.00000 -10.00000 -10.00000 -10.00000 -10.00000
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-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
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-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
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-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
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-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
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-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
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-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
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-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
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-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
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-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
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-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
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-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
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-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
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-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
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-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
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-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
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-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
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-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
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-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
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-10.00000 -10.00000 -10.00000
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dmatpuopt 1
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dmftbandf1 0
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dmftbandf2 20
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dmftbandi1 0
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dmftbandi2 1
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dmft_iter1 0
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dmft_iter2 1
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dmft_nwli1 0
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dmft_nwli2 20000
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dmft_nwlo1 0
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dmft_nwlo2 32
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dmft_occnd_imag1 1
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dmft_occnd_imag2 0
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dmft_rslf1 0
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dmft_rslf2 1
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dmft_solv1 5
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dmft_solv2 2
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ecut 8.00000000E+00 Hartree
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- fftalg 512
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getwfk -1
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istwfk 1
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ixc 7
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jdtset 1 2
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kpt 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kptrlatt 1 -1 1 -1 1 1 -1 -1 1
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kptrlen 7.40000000E+00
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lpawu 3
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P mkmem 1
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natom 1
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nband 24
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ndtset 2
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ngfft 15 15 15
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ngfftdg 18 18 18
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nkpt 1
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nspden 2
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nsppol 2
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nstep1 30
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nstep2 2
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nsym 48
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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 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 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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pawecutdg 1.20000000E+01 Hartree
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pawprtvol -1
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prtvol 4
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rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
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5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
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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 225
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spinat 0.0000000000E+00 0.0000000000E+00 7.0000000000E+00
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symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
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-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
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0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
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-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
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0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
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1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
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-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
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0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
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1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
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0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
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1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
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0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
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-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
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1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
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0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
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-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
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0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
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1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
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0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
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-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
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tolvrs 1.00000000E-05
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tsmear 3.67500000E-03 Hartree
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typat 1
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upawu 2.30000000E-01 Hartree
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usedmatpu1 10
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usedmatpu2 0
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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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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: 1, mband: 24, nsppol: 2, nspinor: 1, nspden: 2, mpw: 108, }
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cutoff_energies: {ecut: 8.0, pawecutdg: 12.0, }
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electrons: {nelect: 1.80000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 3.67500000E-03, }
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meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
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...
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Exchange-correlation functional for the present dataset will be:
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LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
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Citation for XC functional:
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J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 0.0000000 3.7000000 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= 15 15 15
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ecut(hartree)= 8.000 => boxcut(ratio)= 2.11206
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Fine grid specifications (used for densities):
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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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--- 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 24 bands with npw= 108 for ikpt= 1 by node 0
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P newkpt: treating 24 bands with npw= 108 for ikpt= 1 by node 0
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_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
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******************************************
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DFT+U Method used: FLL
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******************************************
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================================================================================
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--- !BeginCycle
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iteration_state: {dtset: 1, }
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solver: {iscf: 17, nstep: 30, nline: 4, wfoptalg: 10, }
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tolerances: {tolvrs: 1.00E-05, }
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...
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iter Etot(hartree) deltaE(h) residm nres2 magn
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ETOT 1 -133.65223268534 -1.34E+02 9.50E+00 3.67E+01 2.000
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ETOT 2 -124.55512936563 9.10E+00 7.30E-01 3.53E+02 1.574
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ETOT 3 -116.21421395051 8.34E+00 2.23E+00 2.03E+02 4.000
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ETOT 4 -117.13725436032 -9.23E-01 3.84E-01 1.61E+02 4.000
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ETOT 5 -119.83728240729 -2.70E+00 1.25E-01 2.88E+02 4.000
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ETOT 6 -112.79309781430 7.04E+00 7.09E+00 5.17E+00 7.811
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ETOT 7 -113.04186308909 -2.49E-01 1.12E+00 1.83E+01 6.000
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ETOT 8 -113.15579018127 -1.14E-01 4.50E-02 2.09E+01 6.000
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ETOT 9 -112.76558584136 3.90E-01 6.70E-01 3.35E+00 7.995
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ETOT 10 -112.75416985760 1.14E-02 3.26E-01 1.55E+00 7.997
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ETOT 11 -112.66834698425 8.58E-02 2.30E-01 1.11E+00 8.000
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ETOT 12 -112.67101920862 -2.67E-03 4.89E-04 9.66E-01 8.000
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ETOT 13 -112.65483600072 1.62E-02 8.85E-02 2.22E-01 8.000
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ETOT 14 -112.65850279900 -3.67E-03 3.84E-03 2.59E-01 8.000
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ETOT 15 -112.65431225451 4.19E-03 8.44E-03 2.06E-01 8.000
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ETOT 16 -112.65435436928 -4.21E-05 7.46E-04 1.78E-01 8.000
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ETOT 17 -112.65835316163 -4.00E-03 1.39E-02 2.54E-02 8.000
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ETOT 18 -112.65810725943 2.46E-04 5.64E-03 1.69E-03 8.000
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ETOT 19 -112.65810503520 2.22E-06 5.72E-05 2.54E-04 8.000
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ETOT 20 -112.65810356582 1.47E-06 6.37E-05 5.91E-05 8.000
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ETOT 21 -112.65810245438 1.11E-06 2.85E-05 8.19E-08 8.000
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At SCF step 21 nres2 = 8.19E-08 < tolvrs= 1.00E-05 =>converged.
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= -2.06977517E-03 sigma(3 2)= 0.00000000E+00
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sigma(2 2)= -2.06977517E-03 sigma(3 1)= 0.00000000E+00
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sigma(3 3)= -2.06977517E-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: 1.111E-06, res2: 8.186E-08, residm: 2.845E-05, diffor: null, }
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etotal : -1.12658102E+02
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entropy : 0.00000000E+00
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fermie : 6.19548716E-01
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cartesian_stress_tensor: # hartree/bohr^3
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- [ -2.06977517E-03, 0.00000000E+00, 0.00000000E+00, ]
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- [ 0.00000000E+00, -2.06977517E-03, 0.00000000E+00, ]
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- [ 0.00000000E+00, 0.00000000E+00, -2.06977517E-03, ]
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pressure_GPa: 6.0895E+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. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.53946 12.288323 4.514725 16.803049 7.773598
|
|
---------------------------------------------------------------------
|
|
Sum: 12.288323 4.514725 16.803049 7.773598
|
|
Total magnetization (from the atomic spheres): 7.773598
|
|
Total magnetization (exact up - dn): 7.999895
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 6.844599879499633
|
|
Compensation charge over fine fft grid = 6.844455058412324
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
1.08951 -0.30654 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.30654 0.10914 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.20715 0.00000 0.00000 -0.19715 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00051 0.00000 0.00039 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00000
|
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0.00000 0.00000 0.00000 0.20715 0.00000 0.00000 -0.19715 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00064 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.20715 0.00000 0.00000 -0.19715 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00039 0.00000 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00011
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0.00000 0.00000 -0.19715 0.00000 0.00000 0.54180 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00037 0.00000 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00000 -0.00013 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.19715 0.00000 0.00000 0.54180 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00047 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 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 0.09538 0.00000 0.00000 0.00000 0.00000 -0.37159 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.09538 0.00000 0.00000 0.00000 0.00000 -0.37159 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.09530 0.00000 0.00000 0.00000 0.00000 -0.37085 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.09538 0.00000 0.00000 0.00000 0.00000 -0.37159 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.09530 0.00000 0.00000 0.00000 0.00000 -0.37085 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.37159 0.00000 0.00000 0.00000 0.00000 1.78251 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.37085 0.00000 0.00000 0.00000 0.00000 1.77964 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.37159 0.00000 0.00000 0.00000 0.00000 1.78251 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.37085 0.00000 0.00000 0.00000 0.00000 1.77964 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00051 0.00000 0.00000 -0.00037 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.19180 0.00000 0.00030 0.00000 0.00000 0.00000 0.00000 -0.38935 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.19360 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.38945 0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00039 0.00000 0.00000 -0.00029 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00030 0.00000 0.19165 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.38936 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.19142 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.38936 0.00000
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0.00000 0.00000 0.00000 0.00000 -0.00051 0.00000 0.00000 0.00037 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00030 0.00000 0.19180 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.38935
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0.00000 0.00000 -0.00011 0.00000 0.00000 -0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.38935 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.36724 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.38945 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.36699 0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.38936 0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 0.36720 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00014 0.00000 0.00000 0.00022 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.38935 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.36729 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.38936 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.36720 0.00000 -0.00006
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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 -0.38936 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.36715 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00011 0.00000 0.00000 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.38935 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.36724
|
|
max. value= 1.78E+00, min. value= 0.00E+00
|
|
Atom # 1 - Spin component 2
|
|
0.93088 -0.27828 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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-0.27828 0.09769 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.14938 0.00000 0.00000 -0.21439 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 0.00000 0.00021 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.14938 0.00000 0.00000 -0.21439 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00034 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.14938 0.00000 0.00000 -0.21439 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 0.00000 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00007
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|
0.00000 0.00000 -0.21439 0.00000 0.00000 0.54431 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 0.00000 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 -0.21439 0.00000 0.00000 0.54431 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00035 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 -0.21439 0.00000 0.00000 0.54431 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 0.00000 0.00027 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00005
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.06940 0.00000 0.00000 0.00000 0.00000 -0.33204 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.06940 0.00000 0.00000 0.00000 0.00000 -0.33204 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.06938 0.00000 0.00000 0.00000 0.00000 -0.33171 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.33204 0.00000 0.00000 0.00000 0.00000 1.72155 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.33171 0.00000 0.00000 0.00000 0.00000 1.72017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.33204 0.00000 0.00000 0.00000 0.00000 1.72155 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.33171 0.00000 0.00000 0.00000 0.00000 1.72017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00027 0.00000 0.00000 -0.00027 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.59106 0.00000 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.48356 0.00000 0.00010 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.59199 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.48373 0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00021 0.00000 0.00000 -0.00021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 0.00000 0.59116 0.00000 0.00000 0.00000 0.00000 0.00010 0.00000 -0.48361 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00009 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.48348 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.35583 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.48361 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00000 0.35583 0.00000 -0.00000
|
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.48369 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.35583 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00007 0.00000 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00000 -0.48356 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.35583
|
|
max. value= 1.72E+00, min. value= 0.00E+00
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
0.97627 -0.06482 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.06482 1.14187 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.98017 0.00000 0.00000 -0.00265 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00659 0.00000 0.00511 0.00000 0.00000 0.00000 0.00000 -0.00134 0.00000 -0.00104 0.00000 0.00000 0.00000 0.00000
|
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|
|
0.00000 0.00000 0.00000 0.00000 0.98017 0.00000 0.00000 -0.00265 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00511 0.00000 -0.00659 0.00000 0.00000 0.00000 0.00000 -0.00104 0.00000 0.00134
|
|
0.00000 0.00000 -0.00265 0.00000 0.00000 0.00414 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00044 0.00000 0.00034 0.00000 0.00000 0.00000 0.00000 0.00024 0.00000 0.00019 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 -0.00265 0.00000 0.00000 0.00414 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00055 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00031 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 -0.00265 0.00000 0.00000 0.00414 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00034 0.00000 -0.00044 0.00000 0.00000 0.00000 0.00000 0.00019 0.00000 -0.00024
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.57816 0.00000 0.00000 0.00000 0.00000 0.02654 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.57816 0.00000 0.00000 0.00000 0.00000 0.02654 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.50678 0.00000 0.00000 0.00000 0.00000 0.01123 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.57816 0.00000 0.00000 0.00000 0.00000 0.02654 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.50678 0.00000 0.00000 0.00000 0.00000 0.01123 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02654 0.00000 0.00000 0.00000 0.00000 0.00142 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02654 0.00000 0.00000 0.00000 0.00000 0.00142 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01123 0.00000 0.00000 0.00000 0.00000 0.00025 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02654 0.00000 0.00000 0.00000 0.00000 0.00142 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01123 0.00000 0.00000 0.00000 0.00000 0.00025 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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|
0.00000 0.00000 0.00659 0.00000 0.00000 0.00044 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00375 0.00000 -0.00249 0.00000 0.00000 0.00000 0.00000 0.01565 0.00000 0.00337 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00228 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00714 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00511 0.00000 0.00000 0.00034 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00249 0.00000 1.00504 0.00000 0.00000 0.00000 0.00000 0.00337 0.00000 0.01391 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.00834 0.00000 0.00000 -0.00055 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00182 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01826 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00511 0.00000 0.00000 0.00034 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00504 0.00000 0.00249 0.00000 0.00000 0.00000 0.00000 0.01391 0.00000 -0.00337
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00697 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01130 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00659 0.00000 0.00000 -0.00044 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00249 0.00000 1.00375 0.00000 0.00000 0.00000 0.00000 -0.00337 0.00000 0.01565
|
|
0.00000 0.00000 -0.00134 0.00000 0.00000 0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01565 0.00000 0.00337 0.00000 0.00000 0.00000 0.00000 0.00329 0.00000 -0.00074 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00714 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00165 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00104 0.00000 0.00000 0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00337 0.00000 0.01391 0.00000 0.00000 0.00000 0.00000 -0.00074 0.00000 0.00367 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00170 0.00000 0.00000 -0.00031 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01826 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00272 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00104 0.00000 0.00000 0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01391 0.00000 -0.00337 0.00000 0.00000 0.00000 0.00000 0.00367 0.00000 0.00074
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01130 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00425 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00134 0.00000 0.00000 -0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00337 0.00000 0.01565 0.00000 0.00000 0.00000 0.00000 0.00074 0.00000 0.00329
|
|
max. value= 1.14E+00, min. value= 0.00E+00
|
|
Atom # 1 - Spin component 2
|
|
1.04129 0.11803 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.11803 1.13202 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.98883 0.00000 0.00000 0.03405 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00085 0.00000 -0.00066 0.00000 0.00000 0.00000 0.00000 0.00015 0.00000 0.00012 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.98883 0.00000 0.00000 0.03405 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00107 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.98883 0.00000 0.00000 0.03405 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00066 0.00000 0.00085 0.00000 0.00000 0.00000 0.00000 0.00012 0.00000 -0.00015
|
|
0.00000 0.00000 0.03405 0.00000 0.00000 0.00480 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00000 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00019 0.00000 -0.00015 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.03405 0.00000 0.00000 0.00480 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.03405 0.00000 0.00000 0.00480 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00000 0.00011 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00000 0.00019
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.39849 0.00000 0.00000 0.00000 0.00000 0.02900 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.39849 0.00000 0.00000 0.00000 0.00000 0.02900 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.39849 0.00000 0.00000 0.00000 0.00000 0.02900 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02900 0.00000 0.00000 0.00000 0.00000 0.00215 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02900 0.00000 0.00000 0.00000 0.00000 0.00215 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02900 0.00000 0.00000 0.00000 0.00000 0.00215 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00085 0.00000 0.00000 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00035 0.00000 -0.00044 0.00000 0.00000 0.00000 0.00000 0.00061 0.00000 -0.00078 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00023 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00042 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00066 0.00000 0.00000 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00044 0.00000 0.00058 0.00000 0.00000 0.00000 0.00000 -0.00078 0.00000 0.00102 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00107 0.00000 0.00000 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00066 0.00000 0.00000 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00058 0.00000 0.00044 0.00000 0.00000 0.00000 0.00000 0.00102 0.00000 0.00078
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00092 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00163 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00085 0.00000 0.00000 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00044 0.00000 0.00035 0.00000 0.00000 0.00000 0.00000 0.00078 0.00000 0.00061
|
|
0.00000 0.00000 0.00015 0.00000 0.00000 -0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00061 0.00000 -0.00078 0.00000 0.00000 0.00000 0.00000 0.00109 0.00000 -0.00138 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00042 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00077 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00012 0.00000 0.00000 -0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00078 0.00000 0.00102 0.00000 0.00000 0.00000 0.00000 -0.00138 0.00000 0.00180 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.00019 0.00000 0.00000 0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00012 0.00000 0.00000 -0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00102 0.00000 0.00078 0.00000 0.00000 0.00000 0.00000 0.00180 0.00000 0.00138
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00163 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00287 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00015 0.00000 0.00000 0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00078 0.00000 0.00061 0.00000 0.00000 0.00000 0.00000 0.00138 0.00000 0.00109
|
|
max. value= 1.13E+00, min. value= 0.00E+00
|
|
|
|
"PAW+U" part of augmentation waves occupancies Rhoij:
|
|
Atom # 1 - L=3 ONLY - Spin component 1
|
|
1.00375 0.00000 -0.00249 0.00000 0.00000 0.00000 0.00000 0.01565 0.00000 0.00337 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 1.00228 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00714 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00249 0.00000 1.00504 0.00000 0.00000 0.00000 0.00000 0.00337 0.00000 0.01391 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.00182 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01826 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.00504 0.00000 0.00249 0.00000 0.00000 0.00000 0.00000 0.01391 0.00000 -0.00337
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 1.00697 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01130 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00249 0.00000 1.00375 0.00000 0.00000 0.00000 0.00000 -0.00337 0.00000 0.01565
|
|
0.01565 0.00000 0.00337 0.00000 0.00000 0.00000 0.00000 0.00329 0.00000 -0.00074 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00714 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00165 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00337 0.00000 0.01391 0.00000 0.00000 0.00000 0.00000 -0.00074 0.00000 0.00367 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.01826 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00272 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.01391 0.00000 -0.00337 0.00000 0.00000 0.00000 0.00000 0.00367 0.00000 0.00074
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.01130 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00425 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00337 0.00000 0.01565 0.00000 0.00000 0.00000 0.00000 0.00074 0.00000 0.00329
|
|
Atom # 1 - L=3 ONLY - Spin component 2
|
|
0.00035 0.00000 -0.00044 0.00000 0.00000 0.00000 0.00000 0.00061 0.00000 -0.00078 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00023 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00042 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00044 0.00000 0.00058 0.00000 0.00000 0.00000 0.00000 -0.00078 0.00000 0.00102 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00058 0.00000 0.00044 0.00000 0.00000 0.00000 0.00000 0.00102 0.00000 0.00078
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00092 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00163 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00044 0.00000 0.00035 0.00000 0.00000 0.00000 0.00000 0.00078 0.00000 0.00061
|
|
0.00061 0.00000 -0.00078 0.00000 0.00000 0.00000 0.00000 0.00109 0.00000 -0.00138 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00042 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00077 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00078 0.00000 0.00102 0.00000 0.00000 0.00000 0.00000 -0.00138 0.00000 0.00180 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00102 0.00000 0.00078 0.00000 0.00000 0.00000 0.00000 0.00180 0.00000 0.00138
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00163 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00287 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00078 0.00000 0.00061 0.00000 0.00000 0.00000 0.00000 0.00138 0.00000 0.00109
|
|
|
|
---------- DFT+U DATA ---------------------------------------------------
|
|
|
|
====== For Atom 1, occupations for correlated orbitals. lpawu = 3
|
|
|
|
Atom 1. Occ. for lpawu and for spin 1 = 6.86891
|
|
Atom 1. Occ. for lpawu and for spin 2 = 0.00242
|
|
=> On atom 1, local Mag. for lpawu is -6.866489
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.98074 0.00000 -0.00279 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.98017 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00279 0.00000 0.98218 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.97858 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.98218 0.00000 0.00279
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.98433 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00279 0.00000 0.98074
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.00028 0.00000 -0.00036 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00018 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00036 0.00000 0.00047 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00047 0.00000 0.00036
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00074 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00036 0.00000 0.00028
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 13.874E-07; max= 28.453E-06
|
|
0.5000 0.0000 0.0000 1 3.08412E-06 kpt; spin; max resid(k); each band:
|
|
3.34E-08 6.49E-08 3.78E-08 3.78E-08 5.23E-07 2.81E-07 2.81E-07 1.59E-08
|
|
2.75E-10 2.75E-10 6.74E-11 2.25E-08 2.00E-08 2.00E-08 1.06E-06 5.11E-09
|
|
5.12E-09 3.08E-06 3.67E-08 2.75E-06 2.75E-06 2.43E-08 2.34E-08 2.34E-08
|
|
0.5000 0.0000 0.0000 2 2.84532E-05 kpt; spin; max resid(k); each band:
|
|
4.66E-08 8.39E-08 4.05E-08 4.05E-08 2.48E-08 1.63E-08 1.61E-08 3.21E-06
|
|
9.61E-07 9.59E-07 1.59E-07 4.09E-08 4.09E-08 2.25E-10 3.39E-06 4.95E-09
|
|
4.88E-09 6.76E-06 4.16E-08 5.62E-06 5.54E-06 2.41E-08 1.99E-08 2.85E-05
|
|
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 t47o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.61955 Average Vxc (hartree)= -0.53815
|
|
Magnetization (Bohr magneton)= 7.99999982E+00
|
|
Total spin up = 1.29999999E+01 Total spin down = 5.00000009E+00
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 24, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-1.03409 -0.34658 -0.15334 -0.15334 0.33284 0.34251 0.34251 0.35325
|
|
0.35522 0.35522 0.36201 0.45275 0.61955 0.61955 0.85385 1.01622
|
|
1.01622 1.10173 1.34923 1.40938 1.40938 1.80331 1.90598 1.90598
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 0.50000 0.50000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 24, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.91418 -0.26215 -0.05022 -0.05022 0.50640 0.68163 0.68163 0.70363
|
|
0.74567 0.74567 0.75971 0.77094 0.77094 0.78138 0.94686 1.09506
|
|
1.09506 1.18374 1.41810 1.48600 1.48600 1.86413 1.98096 1.98107
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 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= 1.0448E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 1.0259E+00 at reduced coord. 0.0000 0.0556 0.9444
|
|
) Minimum= 7.1984E-03 at reduced coord. 0.5000 0.5000 0.5000
|
|
)Next minimum= 8.0600E-03 at reduced coord. 0.5000 0.5000 0.4444
|
|
Integrated= 1.8000E+01
|
|
Spin up density [el/Bohr^3]
|
|
) Maximum= 8.4134E-01 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 8.1825E-01 at reduced coord. 0.0000 0.0556 0.9444
|
|
) Minimum= 4.7536E-03 at reduced coord. 0.5000 0.5000 0.5000
|
|
)Next minimum= 5.3243E-03 at reduced coord. 0.5000 0.5000 0.4444
|
|
Integrated= 1.3000E+01
|
|
Spin down density [el/Bohr^3]
|
|
) Maximum= 2.1144E-01 at reduced coord. 0.0000 0.1111 0.8889
|
|
)Next maximum= 2.1144E-01 at reduced coord. 0.1111 0.0000 0.8889
|
|
) Minimum= 2.4449E-03 at reduced coord. 0.5000 0.5000 0.5000
|
|
)Next minimum= 2.7357E-03 at reduced coord. 0.5000 0.5000 0.4444
|
|
Integrated= 5.0000E+00
|
|
Magnetization (spin up - spin down) [el/Bohr^3]
|
|
) Maximum= 6.3791E-01 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 6.1062E-01 at reduced coord. 0.0000 0.0556 0.9444
|
|
) Minimum= 2.3330E-04 at reduced coord. 0.2778 0.2222 0.2222
|
|
)Next minimum= 2.3330E-04 at reduced coord. 0.2222 0.2778 0.2222
|
|
Integrated= 7.9999E+00
|
|
Relative magnetization (=zeta, between -1 and 1)
|
|
) Maximum= 6.1057E-01 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 5.9521E-01 at reduced coord. 0.0000 0.0556 0.9444
|
|
) Minimum= 4.6358E-03 at reduced coord. 0.2778 0.2222 0.2222
|
|
)Next minimum= 4.6358E-03 at reduced coord. 0.2222 0.2778 0.2222
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.16532485113150E+01
|
|
hartree : 1.27263168425283E+01
|
|
xc : -1.09998011839636E+01
|
|
Ewald energy : -1.00371304865735E+02
|
|
psp_core : 1.00040676772558E+01
|
|
local_psp : -4.19287830759670E+01
|
|
spherical_terms : 6.26336440418775E+00
|
|
internal : -1.12652891690379E+02
|
|
'-kT*entropy' : -5.09463784392033E-03
|
|
total_energy : -1.12657986328223E+02
|
|
total_energy_eV : -3.06557971087190E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 1, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 1.05813223992938E+00
|
|
Ewald energy : -1.00371304865735E+02
|
|
psp_core : 1.00040676772558E+01
|
|
xc_dc : -9.27665520210059E+00
|
|
spherical_terms : -1.40672476658898E+01
|
|
internal : -1.12653007816540E+02
|
|
'-kT*entropy' : -5.09463784392033E-03
|
|
total_energy_dc : -1.12658102454384E+02
|
|
total_energy_dc_eV : -3.06558287082545E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.06977517E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -2.06977517E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -2.06977517E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 6.0895E+01 GPa]
|
|
- sigma(1 1)= -6.08948777E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -6.08948777E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -6.08948777E+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: 1, mband: 24, nsppol: 2, nspinor: 1, nspden: 2, mpw: 108, }
|
|
cutoff_energies: {ecut: 8.0, pawecutdg: 12.0, }
|
|
electrons: {nelect: 1.80000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 3.67500000E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.7000000 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= 15 15 15
|
|
ecut(hartree)= 8.000 => boxcut(ratio)= 2.11206
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
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
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t47o_DS1_WFK
|
|
P newkpt: treating 24 bands with npw= 108 for ikpt= 1 by node 0
|
|
P newkpt: treating 24 bands with npw= 108 for ikpt= 1 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
- ( number of procs used in dmft ) = 1
|
|
|
|
|
|
******************************************
|
|
DFT+DMFT Method is used
|
|
******************************************
|
|
|
|
DMFT uses the Hubbard one solver
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 17, nstep: 2, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-05, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2 magn
|
|
(Edmft 1 0.02942855925)
|
|
|
|
== The DFT+DMFT occupation matrix for correlated electrons is ==
|
|
|
|
-------> For Correlated Atom 1
|
|
|
|
-- polarization spin component 1
|
|
0.98988 -0.00000 -0.00517 0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 0.99014 0.00000 -0.00000 0.00000 -0.00000 -0.00000
|
|
-0.00517 0.00000 0.99255 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 0.98587 -0.00000 0.00000 -0.00000
|
|
-0.00000 0.00000 -0.00000 -0.00000 0.99255 0.00000 0.00517
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.99656 0.00000
|
|
-0.00000 0.00000 -0.00000 0.00000 0.00517 0.00000 0.98988
|
|
|
|
-- polarization spin component 2
|
|
0.07071 0.00000 0.05335 0.00000 -0.00000 -0.00000 0.00000
|
|
-0.00000 0.07147 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
|
|
0.05335 -0.00000 0.04317 -0.00000 0.00000 0.00000 -0.00000
|
|
0.00000 -0.00000 0.00000 0.11204 -0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 0.00000 -0.00000 0.04317 -0.00000 -0.05335
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00184 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.05335 0.00000 0.07071
|
|
|
|
ETOT 1 -112.62895469887 -1.13E+02 1.76E-06 3.08E-01 7.070
|
|
(Edmft 2 0.00137297629)
|
|
|
|
== The DFT+DMFT occupation matrix for correlated electrons is ==
|
|
|
|
-------> For Correlated Atom 1
|
|
|
|
-- polarization spin component 1
|
|
0.98328 -0.00000 -0.00856 0.00000 -0.00000 0.00000 -0.00000
|
|
-0.00000 0.98415 0.00000 0.00000 0.00000 -0.00000 0.00000
|
|
-0.00856 0.00000 0.98770 -0.00000 -0.00000 0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.97665 -0.00000 0.00000 -0.00000
|
|
-0.00000 0.00000 -0.00000 -0.00000 0.98770 -0.00000 0.00856
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.99433 0.00000
|
|
-0.00000 0.00000 -0.00000 0.00000 0.00856 -0.00000 0.98328
|
|
|
|
-- polarization spin component 2
|
|
0.00092 0.00000 -0.00046 0.00000 0.00000 0.00000 -0.00000
|
|
0.00000 0.00077 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
-0.00046 0.00000 0.00115 0.00000 -0.00000 0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00056 -0.00000 -0.00000 0.00000
|
|
-0.00000 0.00000 -0.00000 -0.00000 0.00115 -0.00000 0.00046
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00151 0.00000
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00046 -0.00000 0.00092
|
|
|
|
ETOT 2 -112.67209933162 -4.31E-02 5.94E-07 6.29E-01 7.990
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -5.59257242E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -5.59257242E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -5.59257242E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
density residual= 6.293E-01 exceeds tolvrs= 1.000E-05
|
|
|
|
|
|
--- !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: -4.314E-02, res2: 6.293E-01, residm: 5.936E-07, diffor: 0.000E+00, }
|
|
etotal : -1.12672099E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 6.37792651E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -5.59257242E-03, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -5.59257242E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -5.59257242E-03, ]
|
|
pressure_GPa: 1.6454E+02
|
|
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. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.53946 12.231290 4.500946 16.732237 7.730344
|
|
---------------------------------------------------------------------
|
|
Sum: 12.231290 4.500946 16.732237 7.730344
|
|
Total magnetization (from the atomic spheres): 7.730344
|
|
Total magnetization (exact up - dn): 7.990353
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 7.048388997893525
|
|
Compensation charge over fine fft grid = 6.659588586885440
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
1.10122 -0.30908 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.30908 0.10994 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.22730 0.00000 0.00000 -0.21560 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00044 0.00000 0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 0.00000 -0.00027 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.22730 0.00000 0.00000 -0.21560 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00056 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00043 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.22730 0.00000 0.00000 -0.21560 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00034 0.00000 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00027 0.00000 0.00034
|
|
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Atom # 1 - Spin component 1
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03048 0.00000 0.00000 0.00000 0.00000 0.00180 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01505 0.00000 0.00000 0.00000 0.00000 0.00045 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03048 0.00000 0.00000 0.00000 0.00000 0.00180 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01505 0.00000 0.00000 0.00000 0.00000 0.00045 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00985 0.00000 0.00000 -0.00246 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99641 0.00000 -0.00594 0.00000 0.00000 0.00000 0.00000 0.04618 0.00000 0.00514 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99664 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03681 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00763 0.00000 0.00000 -0.00191 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00594 0.00000 0.99947 0.00000 0.00000 0.00000 0.00000 0.00514 0.00000 0.04352 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.01245 0.00000 0.00000 0.00311 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99181 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05016 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00763 0.00000 0.00000 -0.00191 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99947 0.00000 0.00594 0.00000 0.00000 0.00000 0.00000 0.04352 0.00000 -0.00514
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00407 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03954 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00985 0.00000 0.00000 0.00246 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00594 0.00000 0.99641 0.00000 0.00000 0.00000 0.00000 -0.00514 0.00000 0.04618
|
|
0.00000 0.00000 -0.00065 0.00000 0.00000 0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.04618 0.00000 0.00514 0.00000 0.00000 0.00000 0.00000 0.00703 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03681 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00386 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00050 0.00000 0.00000 0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00514 0.00000 0.04352 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00703 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00082 0.00000 0.00000 -0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00703 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00050 0.00000 0.00000 0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.04352 0.00000 -0.00514 0.00000 0.00000 0.00000 0.00000 0.00703 0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03954 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00703 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00065 0.00000 0.00000 -0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00514 0.00000 0.04618 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00703
|
|
max. value= 1.09E+00, min. value= 0.00E+00
|
|
Atom # 1 - Spin component 2
|
|
1.05250 0.15978 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.15978 1.09375 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.98790 0.00000 0.00000 0.05082 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00132 0.00000 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00030 0.00000 -0.00023 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.98790 0.00000 0.00000 0.05082 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00168 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00038 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.98790 0.00000 0.00000 0.05082 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00103 0.00000 0.00132 0.00000 0.00000 0.00000 0.00000 -0.00023 0.00000 0.00030
|
|
0.00000 0.00000 0.05082 0.00000 0.00000 0.00652 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00000 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00021 0.00000 -0.00016 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.05082 0.00000 0.00000 0.00652 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.05082 0.00000 0.00000 0.00652 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00000 0.00017 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00000 0.00021
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.40329 0.00000 0.00000 0.00000 0.00000 0.03188 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.40329 0.00000 0.00000 0.00000 0.00000 0.03188 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00083 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.40329 0.00000 0.00000 0.00000 0.00000 0.03188 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00083 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03188 0.00000 0.00000 0.00000 0.00000 0.00259 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03188 0.00000 0.00000 0.00000 0.00000 0.00259 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03188 0.00000 0.00000 0.00000 0.00000 0.00259 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00132 0.00000 0.00000 -0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00099 0.00000 -0.00054 0.00000 0.00000 0.00000 0.00000 0.00072 0.00000 -0.00092 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00082 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00046 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00103 0.00000 0.00000 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00054 0.00000 0.00127 0.00000 0.00000 0.00000 0.00000 -0.00092 0.00000 0.00119 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00168 0.00000 0.00000 0.00021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00057 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00103 0.00000 0.00000 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00127 0.00000 0.00054 0.00000 0.00000 0.00000 0.00000 0.00119 0.00000 0.00092
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00169 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00191 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00132 0.00000 0.00000 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00054 0.00000 0.00099 0.00000 0.00000 0.00000 0.00000 0.00092 0.00000 0.00072
|
|
0.00000 0.00000 -0.00030 0.00000 0.00000 -0.00021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00072 0.00000 -0.00092 0.00000 0.00000 0.00000 0.00000 0.00134 0.00000 -0.00156 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00046 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00093 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00023 0.00000 0.00000 -0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00092 0.00000 0.00119 0.00000 0.00000 0.00000 0.00000 -0.00156 0.00000 0.00215 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00038 0.00000 0.00000 0.00026 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00023 0.00000 0.00000 -0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00119 0.00000 0.00092 0.00000 0.00000 0.00000 0.00000 0.00215 0.00000 0.00156
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00191 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00336 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00030 0.00000 0.00000 0.00021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00092 0.00000 0.00072 0.00000 0.00000 0.00000 0.00000 0.00156 0.00000 0.00134
|
|
max. value= 1.09E+00, min. value= 0.00E+00
|
|
|
|
"PAW+U" part of augmentation waves occupancies Rhoij:
|
|
Atom # 1 - L=3 ONLY - Spin component 1
|
|
0.99641 0.00000 -0.00594 0.00000 0.00000 0.00000 0.00000 0.04618 0.00000 0.00514 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.99664 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03681 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00594 0.00000 0.99947 0.00000 0.00000 0.00000 0.00000 0.00514 0.00000 0.04352 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.99181 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05016 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.99947 0.00000 0.00594 0.00000 0.00000 0.00000 0.00000 0.04352 0.00000 -0.00514
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 1.00407 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03954 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00594 0.00000 0.99641 0.00000 0.00000 0.00000 0.00000 -0.00514 0.00000 0.04618
|
|
0.04618 0.00000 0.00514 0.00000 0.00000 0.00000 0.00000 0.00703 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.03681 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00386 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00514 0.00000 0.04352 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00703 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.05016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00703 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.04352 0.00000 -0.00514 0.00000 0.00000 0.00000 0.00000 0.00703 0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.03954 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00703 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00514 0.00000 0.04618 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00703
|
|
Atom # 1 - L=3 ONLY - Spin component 2
|
|
0.00099 0.00000 -0.00054 0.00000 0.00000 0.00000 0.00000 0.00072 0.00000 -0.00092 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00082 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00046 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00054 0.00000 0.00127 0.00000 0.00000 0.00000 0.00000 -0.00092 0.00000 0.00119 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00057 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00127 0.00000 0.00054 0.00000 0.00000 0.00000 0.00000 0.00119 0.00000 0.00092
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00169 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00191 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00054 0.00000 0.00099 0.00000 0.00000 0.00000 0.00000 0.00092 0.00000 0.00072
|
|
0.00072 0.00000 -0.00092 0.00000 0.00000 0.00000 0.00000 0.00134 0.00000 -0.00156 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00046 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00093 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00092 0.00000 0.00119 0.00000 0.00000 0.00000 0.00000 -0.00156 0.00000 0.00215 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00119 0.00000 0.00092 0.00000 0.00000 0.00000 0.00000 0.00215 0.00000 0.00156
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00191 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00336 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00092 0.00000 0.00072 0.00000 0.00000 0.00000 0.00000 0.00156 0.00000 0.00134
|
|
|
|
---------- 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)
|
|
Atom 1. Occ. for lpawu and for spin 1 = 6.80399
|
|
Atom 1. Occ. for lpawu and for spin 2 = 0.00683
|
|
=> On atom 1, local Mag. for lpawu is -6.797158
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.97043 0.00000 -0.00634 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.97161 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00634 0.00000 0.97370 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.96552 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.97370 0.00000 0.00634
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.97861 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00634 0.00000 0.97043
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.00090 0.00000 -0.00044 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00076 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00044 0.00000 0.00113 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00056 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00113 0.00000 0.00044
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00147 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00044 0.00000 0.00090
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 89.138E-09; max= 59.360E-08
|
|
0.5000 0.0000 0.0000 1 5.45639E-07 kpt; spin; max resid(k); each band:
|
|
7.72E-09 2.69E-08 1.60E-08 1.60E-08 3.01E-09 3.78E-08 5.41E-08 5.41E-08
|
|
1.60E-07 8.11E-09 8.11E-09 1.20E-12 9.89E-09 9.89E-09 4.51E-07 6.76E-11
|
|
6.76E-11 2.80E-07 4.76E-09 5.46E-07 5.46E-07 2.34E-09 4.34E-09 4.34E-09
|
|
0.5000 0.0000 0.0000 2 5.93603E-07 kpt; spin; max resid(k); each band:
|
|
3.11E-08 4.92E-08 4.87E-09 4.87E-09 3.46E-09 3.12E-08 1.23E-08 1.32E-08
|
|
1.72E-07 1.72E-07 5.94E-07 1.31E-08 1.31E-08 5.58E-12 3.68E-07 3.23E-10
|
|
7.57E-10 1.55E-07 3.59E-09 1.48E-08 1.48E-08 3.43E-08 1.49E-08 3.07E-07
|
|
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 t47o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.63779 Average Vxc (hartree)= -0.53856
|
|
Magnetization (Bohr magneton)= 7.99045529E+00
|
|
Total spin up = 1.29952277E+01 Total spin down = 5.00477237E+00
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 24, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.98939 -0.31783 -0.11496 -0.11496 0.46918 0.52912 0.55058 0.55058
|
|
0.56569 0.57136 0.57136 0.57945 0.63779 0.63779 0.88655 1.04350
|
|
1.04350 1.13544 1.37376 1.43940 1.43940 1.82022 1.92700 1.92700
|
|
occupation numbers for kpt# 1
|
|
0.99840 0.99887 0.99901 0.99901 0.99944 0.99857 0.99941 0.99945
|
|
0.99918 0.99948 0.99948 0.99948 0.49936 0.49936 0.00179 0.00074
|
|
0.00074 0.00136 0.00097 0.00113 0.00000 0.00000 0.00000 0.00000
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 24, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.88139 -0.25049 -0.02534 -0.02534 0.50459 0.66924 0.67974 0.67974
|
|
0.71930 0.71930 0.73730 0.75033 0.75033 0.76460 0.94884 1.10650
|
|
1.10650 1.19485 1.42369 1.49773 1.49773 1.86467 1.97892 1.97892
|
|
occupation numbers for kpt# 1
|
|
0.99847 0.99892 0.99907 0.99907 0.99947 0.00047 0.00041 0.00041
|
|
0.00054 0.00054 0.00055 0.00056 0.00056 0.00057 0.00067 0.00078
|
|
0.00078 0.00085 0.00101 0.00106 0.00000 0.00000 0.00000 0.00000
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 1.0166E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 9.9848E-01 at reduced coord. 0.0000 0.0556 0.9444
|
|
) Minimum= 1.0132E-02 at reduced coord. 0.5000 0.5000 0.5000
|
|
)Next minimum= 1.0852E-02 at reduced coord. 0.5000 0.5000 0.4444
|
|
Integrated= 1.8000E+01
|
|
Spin up density [el/Bohr^3]
|
|
) Maximum= 8.1978E-01 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 7.9744E-01 at reduced coord. 0.0000 0.0556 0.9444
|
|
) Minimum= 7.2925E-03 at reduced coord. 0.5000 0.5000 0.5000
|
|
)Next minimum= 7.7166E-03 at reduced coord. 0.5000 0.5000 0.4444
|
|
Integrated= 1.2995E+01
|
|
Spin down density [el/Bohr^3]
|
|
) Maximum= 2.0516E-01 at reduced coord. 0.0000 0.1111 0.8889
|
|
)Next maximum= 2.0516E-01 at reduced coord. 0.1111 0.0000 0.8889
|
|
) Minimum= 2.8399E-03 at reduced coord. 0.5000 0.5000 0.5000
|
|
)Next minimum= 3.1353E-03 at reduced coord. 0.5000 0.5000 0.4444
|
|
Integrated= 5.0048E+00
|
|
Magnetization (spin up - spin down) [el/Bohr^3]
|
|
) Maximum= 6.2292E-01 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 5.9641E-01 at reduced coord. 0.0000 0.0556 0.9444
|
|
) Minimum= 1.2339E-03 at reduced coord. 0.2778 0.2222 0.2222
|
|
)Next minimum= 1.2339E-03 at reduced coord. 0.2222 0.2778 0.2222
|
|
Integrated= 7.9904E+00
|
|
Relative magnetization (=zeta, between -1 and 1)
|
|
) Maximum= 6.1272E-01 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 5.9732E-01 at reduced coord. 0.0000 0.0556 0.9444
|
|
) Minimum= 2.3412E-02 at reduced coord. 0.2778 0.2222 0.2222
|
|
)Next minimum= 2.3412E-02 at reduced coord. 0.2222 0.2778 0.2222
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 2, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.18251601066343E+01
|
|
hartree : 1.29990027329274E+01
|
|
xc : -1.09839837431629E+01
|
|
Ewald energy : -1.00371304865735E+02
|
|
psp_core : 1.00040676772558E+01
|
|
local_psp : -4.23907620105050E+01
|
|
spherical_terms : 6.70325499118936E+00
|
|
internal : -1.12214565111396E+02
|
|
total_energy : -1.12214565111396E+02
|
|
total_energy_eV : -3.05351360592916E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 2, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 2.82714926676164E+00
|
|
Ewald energy : -1.00371304865735E+02
|
|
psp_core : 1.00040676772558E+01
|
|
xc_dc : -9.55799453254167E+00
|
|
spherical_terms : -1.55740168773625E+01
|
|
internal : -1.12672099331622E+02
|
|
total_energy_dc : -1.12672099331622E+02
|
|
total_energy_dc_eV : -3.06596374522481E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -5.59257242E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -5.59257242E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -5.59257242E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.6454E+02 GPa]
|
|
- sigma(1 1)= -1.64539134E+02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.64539134E+02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.64539134E+02 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
|
|
dmatpawu1 1.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 1.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
1.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000
|
|
dmatpawu2 -10.00000 -10.00000 -10.00000 -10.00000 -10.00000
|
|
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
|
|
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
|
|
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
|
|
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
|
|
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
|
|
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
|
|
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
|
|
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
|
|
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
|
|
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
|
|
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
|
|
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
|
|
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
|
|
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
|
|
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
|
|
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
|
|
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
|
|
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
|
|
-10.00000 -10.00000 -10.00000
|
|
dmatpuopt 1
|
|
dmftbandf1 0
|
|
dmftbandf2 20
|
|
dmftbandi1 0
|
|
dmftbandi2 1
|
|
dmft_iter1 0
|
|
dmft_iter2 1
|
|
dmft_nwli1 0
|
|
dmft_nwli2 20000
|
|
dmft_nwlo1 0
|
|
dmft_nwlo2 32
|
|
dmft_occnd_imag1 1
|
|
dmft_occnd_imag2 0
|
|
dmft_rslf1 0
|
|
dmft_rslf2 1
|
|
dmft_solv1 5
|
|
dmft_solv2 2
|
|
ecut 8.00000000E+00 Hartree
|
|
etotal1 -1.1265810245E+02
|
|
etotal2 -1.1267209933E+02
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart2 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
|
|
- fftalg 512
|
|
getwfk -1
|
|
istwfk 1
|
|
ixc 7
|
|
jdtset 1 2
|
|
kpt 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kptrlatt 1 -1 1 -1 1 1 -1 -1 1
|
|
kptrlen 7.40000000E+00
|
|
lpawu 3
|
|
P mkmem 1
|
|
natom 1
|
|
nband 24
|
|
ndtset 2
|
|
ngfft 15 15 15
|
|
ngfftdg 18 18 18
|
|
nkpt 1
|
|
nspden 2
|
|
nsppol 2
|
|
nstep1 30
|
|
nstep2 2
|
|
nsym 48
|
|
ntypat 1
|
|
occ1 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.500000 0.500000 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 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ2 0.998398 0.998871 0.999015 0.999015 0.999440 0.998567
|
|
0.999407 0.999447 0.999185 0.999477 0.999477 0.999484
|
|
0.499358 0.499358 0.001793 0.000738 0.000738 0.001361
|
|
0.000973 0.001125 0.000000 0.000000 0.000000 0.000000
|
|
0.998474 0.998917 0.999067 0.999067 0.999469 0.000474
|
|
0.000414 0.000414 0.000536 0.000539 0.000547 0.000561
|
|
0.000561 0.000569 0.000674 0.000783 0.000783 0.000851
|
|
0.001009 0.001063 0.000000 0.000000 0.000000 0.000000
|
|
occopt 3
|
|
optforces1 2
|
|
optforces2 0
|
|
pawecutdg 1.20000000E+01 Hartree
|
|
pawprtvol -1
|
|
prtvol 4
|
|
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 225
|
|
spinat 0.0000000000E+00 0.0000000000E+00 7.0000000000E+00
|
|
strten1 -2.0697751715E-03 -2.0697751715E-03 -2.0697751715E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 -5.5925724200E-03 -5.5925724200E-03 -5.5925724200E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
|
|
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
|
|
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
|
|
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
|
|
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
|
|
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
|
|
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
|
|
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
|
|
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
|
|
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
|
|
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
|
|
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
|
|
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
|
|
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
|
|
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
|
|
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
|
|
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
|
|
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
|
|
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
|
|
tolvrs 1.00000000E-05
|
|
tsmear 3.67500000E-03 Hartree
|
|
typat 1
|
|
upawu 2.30000000E-01 Hartree
|
|
usedmatpu1 10
|
|
usedmatpu2 0
|
|
usedmft1 0
|
|
usedmft2 1
|
|
usepawu1 1
|
|
usepawu2 10
|
|
useylm 1
|
|
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,
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- A.Martin,
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- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
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- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
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- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
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- Comment: a global overview of ABINIT, with focus on selected capabilities .
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- Note that a version of this paper, that is not formatted for J. Chem. Phys
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- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
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- The licence allows the authors to put it on the Web.
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
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-
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- [7] Recent developments in the ABINIT software package.
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- Computer Phys. Comm. 205, 106 (2016).
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- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
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- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
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- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
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- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
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- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
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- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
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- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
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- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
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- B.Xu, A.Zhou, J.W.Zwanziger.
|
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- Comment: the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
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- Proc. 0 individual time (sec): cpu= 14.5 wall= 14.6
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================================================================================
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Calculation completed.
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.Delivered 16 WARNINGs and 7 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 14.5 wall= 14.6
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