mirror of https://github.com/abinit/abinit.git
2567 lines
162 KiB
Plaintext
2567 lines
162 KiB
Plaintext
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.Version 10.1.4.5 of ABINIT, released Sep 2024.
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.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ABINIT comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Fri 13 Sep 2024.
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- ( at 19h16 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v9_t105-t106-t107-t108-t109/t107.abi
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- output file -> t107.abo
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- root for input files -> t107i
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- root for output files -> t107o
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DATASET 1 : space group Pm -3 m (#221); Bravais cP (primitive 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 = 18
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lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 2 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 1
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occopt = 4 xclevel = 2
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- mband = 25 mffmem = 1 mkmem = 4
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mpw = 178 nfft = 3375 nkpt = 4
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 32 nfftf = 32768
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================================================================================
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P This job should need less than 18.895 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.545 Mbytes ; DEN or POT disk file : 0.502 Mbytes.
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================================================================================
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DATASET 2 : space group Pm -3 m (#221); Bravais cP (primitive 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 = 18
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lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 2 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 1
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occopt = 4 xclevel = 2
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- mband = 25 mffmem = 1 mkmem = 4
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mpw = 178 nfft = 3375 nkpt = 4
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 32 nfftf = 32768
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================================================================================
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P This job should need less than 18.895 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.545 Mbytes ; DEN or POT disk file : 0.502 Mbytes.
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================================================================================
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DATASET 3 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 3.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
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lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 2 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 1
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occopt = 4 xclevel = 2
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- mband = 25 mffmem = 1 mkmem = 4
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mpw = 178 nfft = 3375 nkpt = 4
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 32 nfftf = 32768
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================================================================================
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P This job should need less than 18.895 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.545 Mbytes ; DEN or POT disk file : 0.502 Mbytes.
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================================================================================
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DATASET 4 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 4.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
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lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 2 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 1
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occopt = 4 xclevel = 2
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- mband = 25 mffmem = 1 mkmem = 4
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mpw = 178 nfft = 3375 nkpt = 4
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 32 nfftf = 32768
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================================================================================
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P This job should need less than 18.895 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.545 Mbytes ; DEN or POT disk file : 0.502 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 5.4200000000E+00 5.4200000000E+00 5.4200000000E+00 Bohr
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amu 5.58470000E+01
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atvshift1 -0.00735 -0.00735 -0.00735 -0.00735 -0.00735
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0.00735 0.00735 0.00735 0.00735 0.00735
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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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atvshift2 -0.00367 -0.00367 -0.00367 -0.00367 -0.00367
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0.00367 0.00367 0.00367 0.00367 0.00367
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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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atvshift3 0.00367 0.00367 0.00367 0.00367 0.00367
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-0.00367 -0.00367 -0.00367 -0.00367 -0.00367
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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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atvshift4 0.00735 0.00735 0.00735 0.00735 0.00735
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-0.00735 -0.00735 -0.00735 -0.00735 -0.00735
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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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chkprim 0
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diemix 4.50000000E-01
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dmatpuopt 3
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ecut 8.00000000E+00 Hartree
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- fftalg 512
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istwfk 0 0 0 9
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ixc 11
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jdtset 1 2 3 4
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kpt 1.66666667E-01 1.66666667E-01 1.66666667E-01
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5.00000000E-01 1.66666667E-01 1.66666667E-01
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5.00000000E-01 5.00000000E-01 1.66666667E-01
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5.00000000E-01 5.00000000E-01 5.00000000E-01
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kptrlatt 3 0 0 0 3 0 0 0 3
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kptrlen 1.62600000E+01
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lpawu 2
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macro_uj 4
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P mkmem 4
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natom 2
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nband 25
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natvshift 5
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nbdbuf 2
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ndtset 4
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ngfft 15 15 15
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ngfftdg 32 32 32
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nkpt 4
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nspden 2
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nsppol 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 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 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
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 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
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 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
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 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
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 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
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 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
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 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
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 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
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occopt 4
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pawecutdg 4.00000000E+01 Hartree
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pawujv1 -7.3498650796E-03 Hartree
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pawujv2 -3.6749325398E-03 Hartree
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pawujv3 3.6749325398E-03 Hartree
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pawujv4 7.3498650796E-03 Hartree
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prtden 0
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prteig 0
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prtwf 0
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shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
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spgroup 221
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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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-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
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-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
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1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
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0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
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0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
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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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0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 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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0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 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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-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 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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1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
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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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0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
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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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0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
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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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0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
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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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0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
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tolvrs 1.00000000E-08
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tsmear 1.83746627E-03 Hartree
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typat 1 1
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usepawu 1
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useylm 1
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wtk 0.29630 0.44444 0.22222 0.03704
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xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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1.4340702353E+00 1.4340702353E+00 1.4340702353E+00
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xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.7100000000E+00 2.7100000000E+00 2.7100000000E+00
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xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
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znucl 26.00000
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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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chkinp: Checking input parameters for consistency, jdtset= 3.
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chkinp: Checking input parameters for consistency, jdtset= 4.
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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: 2, nkpt: 4, mband: 25, nsppol: 2, nspinor: 1, nspden: 2, mpw: 178, }
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cutoff_energies: {ecut: 8.0, pawecutdg: 40.0, }
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electrons: {nelect: 3.20000000E+01, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 1.83746627E-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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mkfilename: getwfk from: ./t106i_WFK
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Exchange-correlation functional for the present dataset will be:
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GGA: Perdew-Burke-Ernzerhof functional - ixc=11
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Citation for XC functional:
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J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 5.4200000 0.0000000 0.0000000 G(1)= 0.1845018 0.0000000 0.0000000
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R(2)= 0.0000000 5.4200000 0.0000000 G(2)= 0.0000000 0.1845018 0.0000000
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R(3)= 0.0000000 0.0000000 5.4200000 G(3)= 0.0000000 0.0000000 0.1845018
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Unit cell volume ucvol= 1.5922009E+02 bohr^3
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Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+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)= 2.02870
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Fine grid specifications (used for densities):
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 32
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ecut(hartree)= 40.000 => boxcut(ratio)= 2.07375
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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/26fe.paw
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/26fe.paw
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- iron - PAW data extracted from US-psp (D.Vanderbilt) - generated by USpp2Abinit v2.2.1
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- 26.00000 16.00000 20070813 znucl, zion, pspdat
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7 11 2 0 594 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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Pseudopotential format is: paw3
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basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
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Spheres core radius: rc_sph= 2.02984247
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3 radial meshes are used:
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- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 594 , AA= 0.95337E-04 BB= 0.16949E-01
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- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 590 , AA= 0.95337E-04 BB= 0.16949E-01
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- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 683 , AA= 0.95337E-04 BB= 0.16949E-01
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Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
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Radius for shape functions = sphere core radius
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Radial grid used for partial waves is grid 1
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Radial grid used for projectors is grid 2
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Radial grid used for (t)core density is grid 1
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Radial grid used for Vloc is grid 3
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Compensation charge density is taken into account in XC energy/potential
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pspatm: atomic psp has been read and splines computed
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2.32160999E+03 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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-inwffil : will read wavefunctions from disk file ./t106i_WFK
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_setup2: Arith. and geom. avg. npw (full set) are 173.333 173.266
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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-08, }
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...
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iter Etot(hartree) deltaE(h) residm nres2 magn
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ETOT 1 -248.68684672243 -2.49E+02 2.35E-09 1.37E-01 4.593
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ETOT 2 -248.68933076005 -2.48E-03 1.73E-07 2.66E+00 4.593
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ETOT 3 -248.68756853842 1.76E-03 1.30E-03 7.20E-01 4.593
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ETOT 4 -248.68701724159 5.51E-04 3.20E-04 5.22E-02 4.593
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ETOT 5 -248.68698732123 2.99E-05 2.57E-05 1.28E-03 4.593
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ETOT 6 -248.68700383473 -1.65E-05 8.11E-07 3.33E-04 4.593
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ETOT 7 -248.68700602485 -2.19E-06 3.97E-07 2.71E-05 4.593
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ETOT 8 -248.68700644607 -4.21E-07 4.19E-08 4.31E-05 4.593
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ETOT 9 -248.68700648145 -3.54E-08 1.61E-08 7.17E-06 4.593
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ETOT 10 -248.68700647265 8.80E-09 3.73E-09 2.95E-07 4.593
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ETOT 11 -248.68700647663 -3.98E-09 2.44E-10 8.06E-08 4.593
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ETOT 12 -248.68700647753 -8.97E-10 1.06E-10 3.42E-08 4.593
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ETOT 13 -248.68700647745 7.34E-11 1.52E-11 1.82E-09 4.593
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At SCF step 13 nres2 = 1.82E-09 < tolvrs= 1.00E-08 =>converged.
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= 7.32103555E-03 sigma(3 2)= 0.00000000E+00
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sigma(2 2)= 7.32103555E-03 sigma(3 1)= 0.00000000E+00
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sigma(3 3)= 7.32103555E-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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- [ 5.4200000, 0.0000000, 0.0000000, ]
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- [ 0.0000000, 5.4200000, 0.0000000, ]
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- [ 0.0000000, 0.0000000, 5.4200000, ]
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lattice_lengths: [ 5.42000, 5.42000, 5.42000, ]
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lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.5922009E+02
|
|
convergence: {deltae: 7.336E-11, res2: 1.820E-09, residm: 1.521E-11, diffor: null, }
|
|
etotal : -2.48687006E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.51976934E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 7.32103555E-03, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 7.32103555E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 7.32103555E-03, ]
|
|
pressure_GPa: -2.1539E+02
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
|
|
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Fe]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
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 2.02984 8.390918 5.833990 14.224908 2.556928
|
|
2 2.02984 8.249532 6.001563 14.251095 2.247969
|
|
---------------------------------------------------------------------
|
|
Sum: 16.640450 11.835553 28.476003 4.804897
|
|
Total magnetization (from the atomic spheres): 4.804897
|
|
Total magnetization (exact up - dn): 4.592591
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 19.154984919196018
|
|
Compensation charge over fine fft grid = 19.154976519577524
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
-2.54174 0.26425 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.26425 0.06296 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.82190 0.00000 0.00000 0.07998 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.82190 0.00000 0.00000 0.07998 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.82190 0.00000 0.00000 0.07998 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.07998 0.00000 0.00000 0.01688 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.07998 0.00000 0.00000 0.01688 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07998 0.00000 0.00000 0.01688 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.23289 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.23289 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.23757 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.23289 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
-2.47624 0.24881 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.24881 0.06379 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.73786 0.00000 0.00000 0.06982 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.73786 0.00000 0.00000 0.06982 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.73786 0.00000 0.00000 0.06982 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.06982 0.00000 0.00000 0.01754 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.06982 0.00000 0.00000 0.01754 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.06982 0.00000 0.00000 0.01754 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.15850 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.15850 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.15444 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.15850 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Spin component 1
|
|
-2.53398 0.26232 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.26232 0.06311 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.81148 0.00000 0.00000 0.07871 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.81148 0.00000 0.00000 0.07871 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.81148 0.00000 0.00000 0.07871 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.07871 0.00000 0.00000 0.01698 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.07871 0.00000 0.00000 0.01698 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07871 0.00000 0.00000 0.01698 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21840 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21840 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22342 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21840 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Spin component 2
|
|
-2.47626 0.24871 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.24871 0.06379 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.73741 0.00000 0.00000 0.06975 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.73741 0.00000 0.00000 0.06975 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.73741 0.00000 0.00000 0.06975 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.06975 0.00000 0.00000 0.01755 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.06975 0.00000 0.00000 0.01755 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.06975 0.00000 0.00000 0.01755 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16445 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16445 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16043 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16445 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
0.99913 -0.02094 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.02094 0.64667 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.00525 0.00000 0.00000 0.01742 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.00525 0.00000 0.00000 0.01742 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.00525 0.00000 0.00000 0.01742 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.01742 0.00000 0.00000 0.73518 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.01742 0.00000 0.00000 0.73518 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.01742 0.00000 0.00000 0.73518 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00211 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00211 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99567 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00211 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.99968 -0.01401 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.01401 0.68049 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.00652 0.00000 0.00000 0.04029 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.00652 0.00000 0.00000 0.04029 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.00652 0.00000 0.00000 0.04029 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.04029 0.00000 0.00000 1.00611 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.04029 0.00000 0.00000 1.00611 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.04029 0.00000 0.00000 1.00611 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.60679 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.60679 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.36279 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.60679 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Spin component 1
|
|
0.99919 -0.02031 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.02031 0.62170 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.00539 0.00000 0.00000 0.01997 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.00539 0.00000 0.00000 0.01997 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.00539 0.00000 0.00000 0.01997 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.01997 0.00000 0.00000 0.69791 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.01997 0.00000 0.00000 0.69791 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.01997 0.00000 0.00000 0.69791 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.98885 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.98885 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.97836 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.98885 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Spin component 2
|
|
0.99967 -0.01405 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.01405 0.67829 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.00652 0.00000 0.00000 0.04044 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.00652 0.00000 0.00000 0.04044 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.00652 0.00000 0.00000 0.04044 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.04044 0.00000 0.00000 1.00700 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.04044 0.00000 0.00000 1.00700 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.04044 0.00000 0.00000 1.00700 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.65343 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.65343 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.39654 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.65343 ...
|
|
... only 12 components have been written...
|
|
|
|
"PAW+U" part of augmentation waves occupancies Rhoij:
|
|
Atom # 1 - L=2 ONLY - Spin component 1
|
|
1.00211 0.00000 0.00000 0.00000 0.00000 0.01015 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 1.00211 0.00000 0.00000 0.00000 0.00000 0.01015 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.99567 0.00000 0.00000 0.00000 0.00000 0.00135 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.00211 0.00000 0.00000 0.00000 0.00000 0.01015 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.99567 0.00000 0.00000 0.00000 0.00000 0.00135
|
|
0.01015 0.00000 0.00000 0.00000 0.00000 0.00241 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.01015 0.00000 0.00000 0.00000 0.00000 0.00241 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00135 0.00000 0.00000 0.00000 0.00000 0.00236 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.01015 0.00000 0.00000 0.00000 0.00000 0.00241 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00135 0.00000 0.00000 0.00000 0.00000 0.00236
|
|
Atom # 1 - L=2 ONLY - Spin component 2
|
|
0.60679 0.00000 0.00000 0.00000 0.00000 0.04436 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.60679 0.00000 0.00000 0.00000 0.00000 0.04436 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.36279 0.00000 0.00000 0.00000 0.00000 0.03506 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.60679 0.00000 0.00000 0.00000 0.00000 0.04436 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.36279 0.00000 0.00000 0.00000 0.00000 0.03506
|
|
0.04436 0.00000 0.00000 0.00000 0.00000 0.00359 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.04436 0.00000 0.00000 0.00000 0.00000 0.00359 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.03506 0.00000 0.00000 0.00000 0.00000 0.00355 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.04436 0.00000 0.00000 0.00000 0.00000 0.00359 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.03506 0.00000 0.00000 0.00000 0.00000 0.00355
|
|
Atom # 2 - L=2 ONLY - Spin component 1
|
|
0.98885 0.00000 0.00000 0.00000 0.00000 0.01448 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.98885 0.00000 0.00000 0.00000 0.00000 0.01448 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.97836 0.00000 0.00000 0.00000 0.00000 0.00590 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.98885 0.00000 0.00000 0.00000 0.00000 0.01448 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.97836 0.00000 0.00000 0.00000 0.00000 0.00590
|
|
0.01448 0.00000 0.00000 0.00000 0.00000 0.00249 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.01448 0.00000 0.00000 0.00000 0.00000 0.00249 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00590 0.00000 0.00000 0.00000 0.00000 0.00215 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.01448 0.00000 0.00000 0.00000 0.00000 0.00249 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00590 0.00000 0.00000 0.00000 0.00000 0.00215
|
|
Atom # 2 - L=2 ONLY - Spin component 2
|
|
0.65343 0.00000 0.00000 0.00000 0.00000 0.04427 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.65343 0.00000 0.00000 0.00000 0.00000 0.04427 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.39654 0.00000 0.00000 0.00000 0.00000 0.03611 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.65343 0.00000 0.00000 0.00000 0.00000 0.04427 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.39654 0.00000 0.00000 0.00000 0.00000 0.03611
|
|
0.04427 0.00000 0.00000 0.00000 0.00000 0.00339 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.04427 0.00000 0.00000 0.00000 0.00000 0.00339 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.03611 0.00000 0.00000 0.00000 0.00000 0.00347 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.04427 0.00000 0.00000 0.00000 0.00000 0.00339 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.03611 0.00000 0.00000 0.00000 0.00000 0.00347
|
|
|
|
---------- DFT+U DATA ---------------------------------------------------
|
|
|
|
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
|
|
|
|
Atom 1. Occ. for lpawu and for spin 1 = 4.20049
|
|
Atom 1. Occ. for lpawu and for spin 2 = 1.59585
|
|
=> On atom 1, local Mag. for lpawu is -2.604642
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.83145 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.83145 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.85307 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.83145 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.85307
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.39108 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.39108 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.21130 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.39108 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.21130
|
|
|
|
|
|
====== For Atom 2, occupations for correlated orbitals. lpawu = 2
|
|
|
|
Atom 2. Occ. for lpawu and for spin 1 = 4.06807
|
|
Atom 2. Occ. for lpawu and for spin 2 = 1.76515
|
|
=> On atom 2, local Mag. for lpawu is -2.302922
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.80695 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.80695 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.82361 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.80695 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.82361
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.43061 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.43061 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.23666 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.43061 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.23666
|
|
|
|
|
|
|
|
|
|
---------- calculate U, (J) start ----------
|
|
|
|
All pawujat ok and equal to 1
|
|
macro_uj=4 and nspden=2, Hunds J determination -- L. MacEnulty August 2021
|
|
|
|
|
|
*********************************************************************
|
|
************************ Linear Response J ************************
|
|
|
|
Info printed for perturbed atom: 1
|
|
|
|
Perturbations Magnetizations
|
|
--------------- -----------------------------
|
|
beta [eV] Unscreened Screened
|
|
--------------- -----------------------------
|
|
0.0000000000 2.4288294494 2.4288294494
|
|
-0.2000000000 2.4896727742 2.6045578695
|
|
|
|
Scalar response functions:
|
|
Chi0 [eV^-1]: -0.67604
|
|
Chi [eV^-1]: -0.87864
|
|
|
|
The scalar J from the two-point regression scheme is 0.34109 eV.
|
|
*********************************************************************
|
|
*********************************************************************
|
|
Note: For more reliable linear regressions of the response
|
|
matrices, it is advised that you have more than two points.
|
|
See the LRUJ protocol for more information.
|
|
|
|
|
|
URES ii nat r_max U(J)[eV] U_ASA[eV] U_inf[eV]
|
|
URES 1 2 4.69390 0.16509 0.12801 0.11137
|
|
URES 2 16 9.38770 0.31117 0.24129 0.20993
|
|
URES 3 54 14.08160 0.34883 0.27049 0.23533
|
|
URES 4 128 18.77540 0.36020 0.27931 0.24300
|
|
URES 5 250 23.46930 0.36454 0.28268 0.24593
|
|
|
|
---------- calculate U, (J) end --------------
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 28.214E-13; max= 15.212E-12
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.500000000000 0.500000000000 0.500000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.43407023527890 1.43407023527890 1.43407023527890
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -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
|
|
2 -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= 5.420000000000 5.420000000000 5.420000000000 bohr
|
|
= 2.868140470558 2.868140470558 2.868140470558 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.25198 Average Vxc (hartree)= -0.50498
|
|
Magnetization (Bohr magneton)= 4.59259259E+00
|
|
Total spin up = 1.82962963E+01 Total spin down = 1.37037037E+01
|
|
Eigenvalues (hartree) for nkpt= 4 k points, SPIN UP:
|
|
kpt# 1, nband= 25, wtk= 0.29630, kpt= 0.1667 0.1667 0.1667 (reduced coord)
|
|
-3.00579 -2.99166 -1.75115 -1.75115 -1.74944 -1.73539 -1.73498 -1.73498
|
|
0.02066 0.11120 0.11120 0.16116 0.16116 0.18170 0.20755 0.20755
|
|
0.21320 0.23715 0.23715 0.54732 0.54732 0.60319 0.96869 0.96869
|
|
0.98100
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues (hartree) for nkpt= 4 k points, SPIN DOWN:
|
|
kpt# 1, nband= 25, wtk= 0.29630, kpt= 0.1667 0.1667 0.1667 (reduced coord)
|
|
-2.89728 -2.89434 -1.64762 -1.64762 -1.64392 -1.64033 -1.63787 -1.63787
|
|
0.02357 0.18183 0.18183 0.24372 0.24372 0.26446 0.29872 0.31208
|
|
0.31208 0.32976 0.32976 0.57657 0.57657 0.62889 0.97565 0.97565
|
|
0.99276
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.88383279908267E+01
|
|
hartree : 4.68364612026918E+01
|
|
xc : -2.34922378646615E+01
|
|
Ewald energy : -1.71889993187126E+02
|
|
psp_core : 1.45811374803459E+01
|
|
local_psp : -1.18715298869432E+02
|
|
spherical_terms : -1.48263227289748E+01
|
|
internal : -2.48667925976330E+02
|
|
'-kT*entropy' : 5.08873408168576E-05
|
|
total_energy : -2.48667875088990E+02
|
|
total_energy_eV : -6.76659700269703E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 1, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -2.92687775258631E+01
|
|
Ewald energy : -1.71889993187126E+02
|
|
psp_core : 1.45811374803459E+01
|
|
xc_dc : -3.96585006229776E+01
|
|
spherical_terms : -2.24509235091745E+01
|
|
internal : -2.48687057364796E+02
|
|
'-kT*entropy' : 5.08873408168576E-05
|
|
total_energy_dc : -2.48687006477455E+02
|
|
total_energy_dc_eV : -6.76711759425233E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 7.32103555E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 7.32103555E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 7.32103555E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -2.1539E+02 GPa]
|
|
- sigma(1 1)= 2.15392266E+02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 2.15392266E+02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 2.15392266E+02 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: 2, nkpt: 4, mband: 25, nsppol: 2, nspinor: 1, nspden: 2, mpw: 178, }
|
|
cutoff_energies: {ecut: 8.0, pawecutdg: 40.0, }
|
|
electrons: {nelect: 3.20000000E+01, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 1.83746627E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename: getwfk from: ./t106i_WFK
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.4200000 0.0000000 0.0000000 G(1)= 0.1845018 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.4200000 0.0000000 G(2)= 0.0000000 0.1845018 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.4200000 G(3)= 0.0000000 0.0000000 0.1845018
|
|
Unit cell volume ucvol= 1.5922009E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+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)= 2.02870
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 32
|
|
ecut(hartree)= 40.000 => boxcut(ratio)= 2.07375
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file ./t106i_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 173.333 173.266
|
|
|
|
|
|
******************************************
|
|
DFT+U Method used: FLL
|
|
******************************************
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 17, nstep: 30, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2 magn
|
|
ETOT 1 -248.67754688657 -2.49E+02 5.99E-10 3.45E-02 4.593
|
|
ETOT 2 -248.67817858907 -6.32E-04 2.22E-08 6.84E-01 4.593
|
|
ETOT 3 -248.67773203656 4.47E-04 3.31E-04 1.86E-01 4.593
|
|
ETOT 4 -248.67759187465 1.40E-04 9.89E-05 1.30E-02 4.593
|
|
ETOT 5 -248.67758442462 7.45E-06 7.24E-06 3.61E-04 4.593
|
|
ETOT 6 -248.67758922727 -4.80E-06 6.92E-07 7.08E-05 4.593
|
|
ETOT 7 -248.67758934219 -1.15E-07 1.17E-08 9.20E-06 4.593
|
|
ETOT 8 -248.67758946838 -1.26E-07 1.27E-08 1.52E-05 4.593
|
|
ETOT 9 -248.67758948715 -1.88E-08 3.13E-09 1.04E-05 4.593
|
|
ETOT 10 -248.67758948679 3.60E-10 1.24E-08 7.72E-07 4.593
|
|
ETOT 11 -248.67758949082 -4.04E-09 1.85E-10 1.34E-07 4.593
|
|
ETOT 12 -248.67758949096 -1.35E-10 1.19E-10 1.26E-09 4.593
|
|
|
|
At SCF step 12 nres2 = 1.26E-09 < tolvrs= 1.00E-08 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 7.33308225E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 7.33308225E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 7.33308225E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 5.4200000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.4200000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.4200000, ]
|
|
lattice_lengths: [ 5.42000, 5.42000, 5.42000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.5922009E+02
|
|
convergence: {deltae: -1.353E-10, res2: 1.257E-09, residm: 1.191E-10, diffor: null, }
|
|
etotal : -2.48677589E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.51425931E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 7.33308225E-03, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 7.33308225E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 7.33308225E-03, ]
|
|
pressure_GPa: -2.1575E+02
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
|
|
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Fe]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
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 2.02984 8.352301 5.879400 14.231700 2.472901
|
|
2 2.02984 8.279759 5.965139 14.244898 2.314619
|
|
---------------------------------------------------------------------
|
|
Sum: 16.632059 11.844539 28.476598 4.787520
|
|
Total magnetization (from the atomic spheres): 4.787520
|
|
Total magnetization (exact up - dn): 4.592591
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 19.154628295015304
|
|
Compensation charge over fine fft grid = 19.154618695487191
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
-2.53976 0.26375 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.26375 0.06298 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.81922 0.00000 0.00000 0.07965 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.81922 0.00000 0.00000 0.07965 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.81922 0.00000 0.00000 0.07965 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.07965 0.00000 0.00000 0.01690 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.07965 0.00000 0.00000 0.01690 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07965 0.00000 0.00000 0.01690 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22763 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22763 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.23242 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22763 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
-2.47648 0.24884 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.24884 0.06379 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.73802 0.00000 0.00000 0.06983 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.73802 0.00000 0.00000 0.06983 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.73802 0.00000 0.00000 0.06983 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.06983 0.00000 0.00000 0.01754 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.06983 0.00000 0.00000 0.01754 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.06983 0.00000 0.00000 0.01754 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16177 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16177 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.15770 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16177 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Spin component 1
|
|
-2.53583 0.26277 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.26277 0.06306 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.81394 0.00000 0.00000 0.07901 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.81394 0.00000 0.00000 0.07901 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.81394 0.00000 0.00000 0.07901 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.07901 0.00000 0.00000 0.01695 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.07901 0.00000 0.00000 0.01695 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07901 0.00000 0.00000 0.01695 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22033 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22033 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22529 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22033 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Spin component 2
|
|
-2.47652 0.24880 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.24880 0.06379 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.73785 0.00000 0.00000 0.06980 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.73785 0.00000 0.00000 0.06980 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.73785 0.00000 0.00000 0.06980 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.06980 0.00000 0.00000 0.01755 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.06980 0.00000 0.00000 0.01755 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.06980 0.00000 0.00000 0.01755 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16478 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16478 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16073 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16478 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
0.99914 -0.02077 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.02077 0.64247 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.00529 0.00000 0.00000 0.01811 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.00529 0.00000 0.00000 0.01811 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.00529 0.00000 0.00000 0.01811 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.01811 0.00000 0.00000 0.73317 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.01811 0.00000 0.00000 0.73317 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.01811 0.00000 0.00000 0.73317 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99891 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99891 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99156 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99891 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.99968 -0.01407 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.01407 0.67785 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.00651 0.00000 0.00000 0.04019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.00651 0.00000 0.00000 0.04019 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.00651 0.00000 0.00000 0.04019 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.04019 0.00000 0.00000 0.99784 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.04019 0.00000 0.00000 0.99784 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.04019 0.00000 0.00000 0.99784 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.61889 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.61889 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.37158 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.61889 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Spin component 1
|
|
0.99917 -0.02046 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.02046 0.62972 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.00536 0.00000 0.00000 0.01940 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.00536 0.00000 0.00000 0.01940 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.00536 0.00000 0.00000 0.01940 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.01940 0.00000 0.00000 0.71413 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.01940 0.00000 0.00000 0.71413 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.01940 0.00000 0.00000 0.71413 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99203 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99203 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.98256 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99203 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Spin component 2
|
|
0.99967 -0.01409 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.01409 0.67677 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.00651 0.00000 0.00000 0.04025 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.00651 0.00000 0.00000 0.04025 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.00651 0.00000 0.00000 0.04025 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.04025 0.00000 0.00000 0.99840 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.04025 0.00000 0.00000 0.99840 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.04025 0.00000 0.00000 0.99840 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.64267 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.64267 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.38889 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.64267 ...
|
|
... only 12 components have been written...
|
|
|
|
"PAW+U" part of augmentation waves occupancies Rhoij:
|
|
Atom # 1 - L=2 ONLY - Spin component 1
|
|
0.99891 0.00000 0.00000 0.00000 0.00000 0.01164 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.99891 0.00000 0.00000 0.00000 0.00000 0.01164 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.99156 0.00000 0.00000 0.00000 0.00000 0.00275 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.99891 0.00000 0.00000 0.00000 0.00000 0.01164 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.99156 0.00000 0.00000 0.00000 0.00000 0.00275
|
|
0.01164 0.00000 0.00000 0.00000 0.00000 0.00244 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.01164 0.00000 0.00000 0.00000 0.00000 0.00244 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00275 0.00000 0.00000 0.00000 0.00000 0.00232 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.01164 0.00000 0.00000 0.00000 0.00000 0.00244 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00275 0.00000 0.00000 0.00000 0.00000 0.00232
|
|
Atom # 1 - L=2 ONLY - Spin component 2
|
|
0.61889 0.00000 0.00000 0.00000 0.00000 0.04402 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.61889 0.00000 0.00000 0.00000 0.00000 0.04402 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.37158 0.00000 0.00000 0.00000 0.00000 0.03513 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.61889 0.00000 0.00000 0.00000 0.00000 0.04402 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.37158 0.00000 0.00000 0.00000 0.00000 0.03513
|
|
0.04402 0.00000 0.00000 0.00000 0.00000 0.00349 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.04402 0.00000 0.00000 0.00000 0.00000 0.00349 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.03513 0.00000 0.00000 0.00000 0.00000 0.00348 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.04402 0.00000 0.00000 0.00000 0.00000 0.00349 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.03513 0.00000 0.00000 0.00000 0.00000 0.00348
|
|
Atom # 2 - L=2 ONLY - Spin component 1
|
|
0.99203 0.00000 0.00000 0.00000 0.00000 0.01383 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.99203 0.00000 0.00000 0.00000 0.00000 0.01383 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.98256 0.00000 0.00000 0.00000 0.00000 0.00507 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.99203 0.00000 0.00000 0.00000 0.00000 0.01383 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.98256 0.00000 0.00000 0.00000 0.00000 0.00507
|
|
0.01383 0.00000 0.00000 0.00000 0.00000 0.00248 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.01383 0.00000 0.00000 0.00000 0.00000 0.00248 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00507 0.00000 0.00000 0.00000 0.00000 0.00222 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.01383 0.00000 0.00000 0.00000 0.00000 0.00248 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00507 0.00000 0.00000 0.00000 0.00000 0.00222
|
|
Atom # 2 - L=2 ONLY - Spin component 2
|
|
0.64267 0.00000 0.00000 0.00000 0.00000 0.04397 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.64267 0.00000 0.00000 0.00000 0.00000 0.04397 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.38889 0.00000 0.00000 0.00000 0.00000 0.03566 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.64267 0.00000 0.00000 0.00000 0.00000 0.04397 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.38889 0.00000 0.00000 0.00000 0.00000 0.03566
|
|
0.04397 0.00000 0.00000 0.00000 0.00000 0.00339 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.04397 0.00000 0.00000 0.00000 0.00000 0.00339 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.03566 0.00000 0.00000 0.00000 0.00000 0.00345 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.04397 0.00000 0.00000 0.00000 0.00000 0.00339 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.03566 0.00000 0.00000 0.00000 0.00000 0.00345
|
|
|
|
---------- DFT+U DATA ---------------------------------------------------
|
|
|
|
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
|
|
|
|
Atom 1. Occ. for lpawu and for spin 1 = 4.16281
|
|
Atom 1. Occ. for lpawu and for spin 2 = 1.64333
|
|
=> On atom 1, local Mag. for lpawu is -2.519479
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.82419 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.82419 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.84512 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.82419 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.84512
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.40217 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.40217 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.21840 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.40217 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.21840
|
|
|
|
|
|
====== For Atom 2, occupations for correlated orbitals. lpawu = 2
|
|
|
|
Atom 2. Occ. for lpawu and for spin 1 = 4.09483
|
|
Atom 2. Occ. for lpawu and for spin 2 = 1.72993
|
|
=> On atom 2, local Mag. for lpawu is -2.364903
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.81164 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.81164 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.82996 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.81164 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.82996
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.42236 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.42236 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.23143 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.42236 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.23143
|
|
|
|
|
|
|
|
|
|
---------- calculate U, (J) start ----------
|
|
|
|
All pawujat ok and equal to 1
|
|
macro_uj=4 and nspden=2, Hunds J determination -- L. MacEnulty August 2021
|
|
|
|
|
|
*********************************************************************
|
|
************************ Linear Response J ************************
|
|
|
|
Info printed for perturbed atom: 1
|
|
|
|
Perturbations Magnetizations
|
|
--------------- -----------------------------
|
|
beta [eV] Unscreened Screened
|
|
--------------- -----------------------------
|
|
0.0000000000 2.4288294494 2.4288294494
|
|
-0.1000000000 2.4595063666 2.5194819690
|
|
|
|
Scalar response functions:
|
|
Chi0 [eV^-1]: -0.68171
|
|
Chi [eV^-1]: -0.90653
|
|
|
|
The scalar J from the two-point regression scheme is 0.36379 eV.
|
|
*********************************************************************
|
|
*********************************************************************
|
|
Note: For more reliable linear regressions of the response
|
|
matrices, it is advised that you have more than two points.
|
|
See the LRUJ protocol for more information.
|
|
|
|
|
|
URES ii nat r_max U(J)[eV] U_ASA[eV] U_inf[eV]
|
|
URES 1 2 4.69390 0.17965 0.13931 0.12120
|
|
URES 2 16 9.38770 0.33174 0.25724 0.22380
|
|
URES 3 54 14.08160 0.37312 0.28932 0.25172
|
|
URES 4 128 18.77540 0.38585 0.29920 0.26031
|
|
URES 5 250 23.46930 0.39077 0.30301 0.26363
|
|
|
|
---------- calculate U, (J) end --------------
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 14.783E-12; max= 11.908E-11
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.500000000000 0.500000000000 0.500000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.43407023527890 1.43407023527890 1.43407023527890
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -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
|
|
2 -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= 5.420000000000 5.420000000000 5.420000000000 bohr
|
|
= 2.868140470558 2.868140470558 2.868140470558 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.25143 Average Vxc (hartree)= -0.50500
|
|
Magnetization (Bohr magneton)= 4.59259259E+00
|
|
Total spin up = 1.82962963E+01 Total spin down = 1.37037037E+01
|
|
Eigenvalues (hartree) for nkpt= 4 k points, SPIN UP:
|
|
kpt# 1, nband= 25, wtk= 0.29630, kpt= 0.1667 0.1667 0.1667 (reduced coord)
|
|
-3.00231 -2.99481 -1.74849 -1.74849 -1.74615 -1.73838 -1.73734 -1.73734
|
|
0.02033 0.11311 0.11311 0.16374 0.16374 0.18547 0.20889 0.20889
|
|
0.21291 0.23815 0.23815 0.54731 0.54731 0.60308 0.96847 0.96847
|
|
0.98072
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues (hartree) for nkpt= 4 k points, SPIN DOWN:
|
|
kpt# 1, nband= 25, wtk= 0.29630, kpt= 0.1667 0.1667 0.1667 (reduced coord)
|
|
-2.89760 -2.89477 -1.64796 -1.64796 -1.64423 -1.64073 -1.63824 -1.63824
|
|
0.02389 0.18066 0.18066 0.24201 0.24201 0.26297 0.29660 0.31007
|
|
0.31007 0.32770 0.32770 0.57626 0.57626 0.62881 0.97577 0.97577
|
|
0.99281
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 2, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.88390298231146E+01
|
|
hartree : 4.68367027392555E+01
|
|
xc : -2.34907110305709E+01
|
|
Ewald energy : -1.71889993187126E+02
|
|
psp_core : 1.45811374803459E+01
|
|
local_psp : -1.18715640758009E+02
|
|
spherical_terms : -1.48289053791413E+01
|
|
internal : -2.48668380312132E+02
|
|
'-kT*entropy' : 5.08873108457230E-05
|
|
total_energy : -2.48668329424821E+02
|
|
total_energy_eV : -6.76660936580373E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 2, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -2.92604615448729E+01
|
|
Ewald energy : -1.71889993187126E+02
|
|
psp_core : 1.45811374803459E+01
|
|
xc_dc : -3.96592617239818E+01
|
|
spherical_terms : -2.24490614026333E+01
|
|
internal : -2.48677640378269E+02
|
|
'-kT*entropy' : 5.08873108457230E-05
|
|
total_energy_dc : -2.48677589490958E+02
|
|
total_energy_dc_eV : -6.76686134501795E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 7.33308225E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 7.33308225E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 7.33308225E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -2.1575E+02 GPa]
|
|
- sigma(1 1)= 2.15746692E+02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 2.15746692E+02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 2.15746692E+02 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 2, nkpt: 4, mband: 25, nsppol: 2, nspinor: 1, nspden: 2, mpw: 178, }
|
|
cutoff_energies: {ecut: 8.0, pawecutdg: 40.0, }
|
|
electrons: {nelect: 3.20000000E+01, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 1.83746627E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename: getwfk from: ./t106i_WFK
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.4200000 0.0000000 0.0000000 G(1)= 0.1845018 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.4200000 0.0000000 G(2)= 0.0000000 0.1845018 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.4200000 G(3)= 0.0000000 0.0000000 0.1845018
|
|
Unit cell volume ucvol= 1.5922009E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+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)= 2.02870
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 32
|
|
ecut(hartree)= 40.000 => boxcut(ratio)= 2.07375
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file ./t106i_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 173.333 173.266
|
|
|
|
|
|
******************************************
|
|
DFT+U Method used: FLL
|
|
******************************************
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 17, nstep: 30, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2 magn
|
|
ETOT 1 -248.65969602214 -2.49E+02 5.34E-10 3.48E-02 4.593
|
|
ETOT 2 -248.66034004621 -6.44E-04 5.28E-08 7.05E-01 4.593
|
|
ETOT 3 -248.65988808066 4.52E-04 3.35E-04 1.94E-01 4.593
|
|
ETOT 4 -248.65974580661 1.42E-04 1.07E-04 1.27E-02 4.593
|
|
ETOT 5 -248.65973794152 7.87E-06 2.44E-06 1.66E-03 4.593
|
|
ETOT 6 -248.65974313395 -5.19E-06 2.90E-06 4.79E-04 4.593
|
|
ETOT 7 -248.65974390208 -7.68E-07 4.88E-07 2.54E-04 4.593
|
|
ETOT 8 -248.65974380196 1.00E-07 1.07E-07 6.28E-06 4.593
|
|
ETOT 9 -248.65974380716 -5.19E-09 2.80E-09 4.90E-07 4.593
|
|
ETOT 10 -248.65974380857 -1.41E-09 1.54E-10 1.91E-07 4.593
|
|
ETOT 11 -248.65974380829 2.75E-10 8.07E-11 2.28E-08 4.593
|
|
ETOT 12 -248.65974380842 -1.32E-10 5.98E-12 6.86E-09 4.593
|
|
|
|
At SCF step 12 nres2 = 6.86E-09 < tolvrs= 1.00E-08 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 7.34791473E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 7.34791473E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 7.34791473E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 3, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 5.4200000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.4200000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.4200000, ]
|
|
lattice_lengths: [ 5.42000, 5.42000, 5.42000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.5922009E+02
|
|
convergence: {deltae: -1.324E-10, res2: 6.857E-09, residm: 5.979E-12, diffor: null, }
|
|
etotal : -2.48659744E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.50384411E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 7.34791473E-03, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 7.34791473E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 7.34791473E-03, ]
|
|
pressure_GPa: -2.1618E+02
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
|
|
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Fe]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
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 2.02984 8.267551 5.977255 14.244807 2.290296
|
|
2 2.02984 8.343499 5.887922 14.231421 2.455576
|
|
---------------------------------------------------------------------
|
|
Sum: 16.611050 11.865178 28.476227 4.745872
|
|
Total magnetization (from the atomic spheres): 4.745872
|
|
Total magnetization (exact up - dn): 4.592591
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 19.153039825043745
|
|
Compensation charge over fine fft grid = 19.153043737075123
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
-2.53572 0.26273 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.26273 0.06303 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.81376 0.00000 0.00000 0.07898 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.81376 0.00000 0.00000 0.07898 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.81376 0.00000 0.00000 0.07898 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.07898 0.00000 0.00000 0.01694 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.07898 0.00000 0.00000 0.01694 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07898 0.00000 0.00000 0.01694 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21703 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21703 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22204 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21703 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
-2.47725 0.24896 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.24896 0.06380 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.73874 0.00000 0.00000 0.06991 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.73874 0.00000 0.00000 0.06991 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.73874 0.00000 0.00000 0.06991 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.06991 0.00000 0.00000 0.01754 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.06991 0.00000 0.00000 0.01754 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.06991 0.00000 0.00000 0.01754 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16862 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16862 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16450 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16862 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Spin component 1
|
|
-2.53975 0.26374 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.26374 0.06295 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.81918 0.00000 0.00000 0.07964 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.81918 0.00000 0.00000 0.07964 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.81918 0.00000 0.00000 0.07964 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.07964 0.00000 0.00000 0.01689 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.07964 0.00000 0.00000 0.01689 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07964 0.00000 0.00000 0.01689 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22444 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22444 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22928 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22444 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Spin component 2
|
|
-2.47713 0.24899 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.24899 0.06380 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.73884 0.00000 0.00000 0.06994 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.73884 0.00000 0.00000 0.06994 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.73884 0.00000 0.00000 0.06994 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.06994 0.00000 0.00000 0.01754 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.06994 0.00000 0.00000 0.01754 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.06994 0.00000 0.00000 0.01754 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16555 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16555 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16140 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16555 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
0.99917 -0.02044 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.02044 0.63725 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.00536 0.00000 0.00000 0.01948 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.00536 0.00000 0.00000 0.01948 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.00536 0.00000 0.00000 0.01948 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.01948 0.00000 0.00000 0.73315 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.01948 0.00000 0.00000 0.73315 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.01948 0.00000 0.00000 0.73315 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99049 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99049 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.98187 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99049 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.99966 -0.01424 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.01424 0.67226 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.00649 0.00000 0.00000 0.03981 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.00649 0.00000 0.00000 0.03981 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.00649 0.00000 0.00000 0.03981 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.03981 0.00000 0.00000 0.98001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.03981 0.00000 0.00000 0.98001 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.03981 0.00000 0.00000 0.98001 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.64430 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.64430 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.39047 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.64430 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Spin component 1
|
|
0.99914 -0.02075 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.02075 0.65071 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.00528 0.00000 0.00000 0.01817 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.00528 0.00000 0.00000 0.01817 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.00528 0.00000 0.00000 0.01817 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.01817 0.00000 0.00000 0.75285 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.01817 0.00000 0.00000 0.75285 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.01817 0.00000 0.00000 0.75285 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99790 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99790 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99144 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99790 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Spin component 2
|
|
0.99967 -0.01421 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.01421 0.67332 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.00649 0.00000 0.00000 0.03977 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.00649 0.00000 0.00000 0.03977 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.00649 0.00000 0.00000 0.03977 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.03977 0.00000 0.00000 0.97921 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.03977 0.00000 0.00000 0.97921 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.03977 0.00000 0.00000 0.97921 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.61970 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.61970 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.37234 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.61970 ...
|
|
... only 12 components have been written...
|
|
|
|
"PAW+U" part of augmentation waves occupancies Rhoij:
|
|
Atom # 1 - L=2 ONLY - Spin component 1
|
|
0.99049 0.00000 0.00000 0.00000 0.00000 0.01470 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.99049 0.00000 0.00000 0.00000 0.00000 0.01470 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.98187 0.00000 0.00000 0.00000 0.00000 0.00561 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.99049 0.00000 0.00000 0.00000 0.00000 0.01470 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.98187 0.00000 0.00000 0.00000 0.00000 0.00561
|
|
0.01470 0.00000 0.00000 0.00000 0.00000 0.00252 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.01470 0.00000 0.00000 0.00000 0.00000 0.00252 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00561 0.00000 0.00000 0.00000 0.00000 0.00227 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.01470 0.00000 0.00000 0.00000 0.00000 0.00252 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00561 0.00000 0.00000 0.00000 0.00000 0.00227
|
|
Atom # 1 - L=2 ONLY - Spin component 2
|
|
0.64430 0.00000 0.00000 0.00000 0.00000 0.04316 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.64430 0.00000 0.00000 0.00000 0.00000 0.04316 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.39047 0.00000 0.00000 0.00000 0.00000 0.03521 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.64430 0.00000 0.00000 0.00000 0.00000 0.04316 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.39047 0.00000 0.00000 0.00000 0.00000 0.03521
|
|
0.04316 0.00000 0.00000 0.00000 0.00000 0.00327 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.04316 0.00000 0.00000 0.00000 0.00000 0.00327 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.03521 0.00000 0.00000 0.00000 0.00000 0.00334 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.04316 0.00000 0.00000 0.00000 0.00000 0.00327 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.03521 0.00000 0.00000 0.00000 0.00000 0.00334
|
|
Atom # 2 - L=2 ONLY - Spin component 1
|
|
0.99790 0.00000 0.00000 0.00000 0.00000 0.01246 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.99790 0.00000 0.00000 0.00000 0.00000 0.01246 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.99144 0.00000 0.00000 0.00000 0.00000 0.00323 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.99790 0.00000 0.00000 0.00000 0.00000 0.01246 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.99144 0.00000 0.00000 0.00000 0.00000 0.00323
|
|
0.01246 0.00000 0.00000 0.00000 0.00000 0.00247 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.01246 0.00000 0.00000 0.00000 0.00000 0.00247 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00323 0.00000 0.00000 0.00000 0.00000 0.00237 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.01246 0.00000 0.00000 0.00000 0.00000 0.00247 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00323 0.00000 0.00000 0.00000 0.00000 0.00237
|
|
Atom # 2 - L=2 ONLY - Spin component 2
|
|
0.61970 0.00000 0.00000 0.00000 0.00000 0.04323 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.61970 0.00000 0.00000 0.00000 0.00000 0.04323 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.37234 0.00000 0.00000 0.00000 0.00000 0.03466 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.61970 0.00000 0.00000 0.00000 0.00000 0.04323 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.37234 0.00000 0.00000 0.00000 0.00000 0.03466
|
|
0.04323 0.00000 0.00000 0.00000 0.00000 0.00338 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.04323 0.00000 0.00000 0.00000 0.00000 0.00338 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.03466 0.00000 0.00000 0.00000 0.00000 0.00339 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.04323 0.00000 0.00000 0.00000 0.00000 0.00338 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.03466 0.00000 0.00000 0.00000 0.00000 0.00339
|
|
|
|
---------- DFT+U DATA ---------------------------------------------------
|
|
|
|
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
|
|
|
|
Atom 1. Occ. for lpawu and for spin 1 = 4.07880
|
|
Atom 1. Occ. for lpawu and for spin 2 = 1.74564
|
|
=> On atom 1, local Mag. for lpawu is -2.333162
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.80772 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.80772 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.82782 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.80772 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.82782
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.42594 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.42594 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.23392 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.42594 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.23392
|
|
|
|
|
|
====== For Atom 2, occupations for correlated orbitals. lpawu = 2
|
|
|
|
Atom 2. Occ. for lpawu and for spin 1 = 4.15001
|
|
Atom 2. Occ. for lpawu and for spin 2 = 1.65546
|
|
=> On atom 2, local Mag. for lpawu is -2.494556
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.82088 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.82088 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.84369 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.82088 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.84369
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.40500 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.40500 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.22023 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.40500 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.22023
|
|
|
|
|
|
|
|
|
|
---------- calculate U, (J) start ----------
|
|
|
|
All pawujat ok and equal to 1
|
|
macro_uj=4 and nspden=2, Hunds J determination -- L. MacEnulty August 2021
|
|
|
|
|
|
*********************************************************************
|
|
************************ Linear Response J ************************
|
|
|
|
Info printed for perturbed atom: 1
|
|
|
|
Perturbations Magnetizations
|
|
--------------- -----------------------------
|
|
beta [eV] Unscreened Screened
|
|
--------------- -----------------------------
|
|
0.0000000000 2.4288294494 2.4288294494
|
|
0.1000000000 2.3977878256 2.3331872844
|
|
|
|
Scalar response functions:
|
|
Chi0 [eV^-1]: -0.68981
|
|
Chi [eV^-1]: -0.95642
|
|
|
|
The scalar J from the two-point regression scheme is 0.40410 eV.
|
|
*********************************************************************
|
|
*********************************************************************
|
|
Note: For more reliable linear regressions of the response
|
|
matrices, it is advised that you have more than two points.
|
|
See the LRUJ protocol for more information.
|
|
|
|
|
|
URES ii nat r_max U(J)[eV] U_ASA[eV] U_inf[eV]
|
|
URES 1 2 4.69390 0.20520 0.15911 0.13843
|
|
URES 2 16 9.38770 0.36823 0.28554 0.24842
|
|
URES 3 54 14.08160 0.41641 0.32289 0.28092
|
|
URES 4 128 18.77540 0.43162 0.33469 0.29118
|
|
URES 5 250 23.46930 0.43757 0.33930 0.29520
|
|
|
|
---------- calculate U, (J) end --------------
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 15.549E-13; max= 59.791E-13
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.500000000000 0.500000000000 0.500000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.43407023527890 1.43407023527890 1.43407023527890
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -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
|
|
2 -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= 5.420000000000 5.420000000000 5.420000000000 bohr
|
|
= 2.868140470558 2.868140470558 2.868140470558 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.25038 Average Vxc (hartree)= -0.50507
|
|
Magnetization (Bohr magneton)= 4.59259259E+00
|
|
Total spin up = 1.82962963E+01 Total spin down = 1.37037037E+01
|
|
Eigenvalues (hartree) for nkpt= 4 k points, SPIN UP:
|
|
kpt# 1, nband= 25, wtk= 0.29630, kpt= 0.1667 0.1667 0.1667 (reduced coord)
|
|
-3.00223 -2.99456 -1.74838 -1.74838 -1.74606 -1.73814 -1.73712 -1.73712
|
|
0.01949 0.11566 0.11566 0.16704 0.16704 0.18867 0.21244 0.21244
|
|
0.21639 0.24176 0.24176 0.54719 0.54719 0.60276 0.96777 0.96777
|
|
0.98009
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues (hartree) for nkpt= 4 k points, SPIN DOWN:
|
|
kpt# 1, nband= 25, wtk= 0.29630, kpt= 0.1667 0.1667 0.1667 (reduced coord)
|
|
-2.89866 -2.89584 -1.64896 -1.64896 -1.64524 -1.64174 -1.63927 -1.63927
|
|
0.02467 0.17814 0.17814 0.23823 0.23823 0.25940 0.29250 0.30588
|
|
0.30588 0.32346 0.32346 0.57566 0.57566 0.62869 0.97613 0.97613
|
|
0.99300
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 3, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.88378784166206E+01
|
|
hartree : 4.68305333089765E+01
|
|
xc : -2.34869276623820E+01
|
|
Ewald energy : -1.71889993187126E+02
|
|
psp_core : 1.45811374803459E+01
|
|
local_psp : -1.18707811348739E+02
|
|
spherical_terms : -1.48331904586726E+01
|
|
internal : -2.48668373450977E+02
|
|
'-kT*entropy' : 5.08873159902866E-05
|
|
total_energy : -2.48668322563661E+02
|
|
total_energy_eV : -6.76660917910208E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 3, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -2.92509105629787E+01
|
|
Ewald energy : -1.71889993187126E+02
|
|
psp_core : 1.45811374803459E+01
|
|
xc_dc : -3.96543227028878E+01
|
|
spherical_terms : -2.24457057230925E+01
|
|
internal : -2.48659794695740E+02
|
|
'-kT*entropy' : 5.08873159902866E-05
|
|
total_energy_dc : -2.48659743808424E+02
|
|
total_energy_dc_eV : -6.76637573930028E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 7.34791473E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 7.34791473E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 7.34791473E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -2.1618E+02 GPa]
|
|
- sigma(1 1)= 2.16183079E+02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 2.16183079E+02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 2.16183079E+02 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 4 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 4, }
|
|
dimensions: {natom: 2, nkpt: 4, mband: 25, nsppol: 2, nspinor: 1, nspden: 2, mpw: 178, }
|
|
cutoff_energies: {ecut: 8.0, pawecutdg: 40.0, }
|
|
electrons: {nelect: 3.20000000E+01, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 1.83746627E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename: getwfk from: ./t106i_WFK
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.4200000 0.0000000 0.0000000 G(1)= 0.1845018 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.4200000 0.0000000 G(2)= 0.0000000 0.1845018 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.4200000 G(3)= 0.0000000 0.0000000 0.1845018
|
|
Unit cell volume ucvol= 1.5922009E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+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)= 2.02870
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 32
|
|
ecut(hartree)= 40.000 => boxcut(ratio)= 2.07375
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file ./t106i_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 173.333 173.266
|
|
|
|
|
|
******************************************
|
|
DFT+U Method used: FLL
|
|
******************************************
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 17, nstep: 30, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2 magn
|
|
ETOT 1 -248.65115180286 -2.49E+02 2.18E-09 1.39E-01 4.593
|
|
ETOT 2 -248.65373907071 -2.59E-03 4.09E-07 3.10E+00 4.547
|
|
ETOT 3 -248.65184533493 1.89E-03 1.27E-03 6.99E-01 4.593
|
|
ETOT 4 -248.65140880589 4.37E-04 3.59E-04 1.11E-01 4.593
|
|
ETOT 5 -248.65136536181 4.34E-05 4.28E-06 4.80E-02 4.593
|
|
ETOT 6 -248.65134058062 2.48E-05 1.50E-05 1.07E-03 4.593
|
|
ETOT 7 -248.65135305731 -1.25E-05 1.75E-06 6.57E-04 4.593
|
|
ETOT 8 -248.65135303141 2.59E-08 1.20E-07 5.75E-04 4.593
|
|
ETOT 9 -248.65135291758 1.14E-07 1.56E-07 5.82E-05 4.593
|
|
ETOT 10 -248.65135288792 2.97E-08 9.86E-09 1.24E-05 4.593
|
|
ETOT 11 -248.65135288390 4.02E-09 7.05E-09 4.40E-07 4.593
|
|
ETOT 12 -248.65135288588 -1.98E-09 1.69E-10 3.57E-08 4.593
|
|
ETOT 13 -248.65135288636 -4.83E-10 6.68E-11 1.15E-07 4.593
|
|
ETOT 14 -248.65135288628 8.61E-11 8.28E-11 7.12E-09 4.593
|
|
|
|
At SCF step 14 nres2 = 7.12E-09 < tolvrs= 1.00E-08 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 7.34920858E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 7.34920858E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 7.34920858E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 4, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 5.4200000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.4200000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.4200000, ]
|
|
lattice_lengths: [ 5.42000, 5.42000, 5.42000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.5922009E+02
|
|
convergence: {deltae: 8.609E-11, res2: 7.117E-09, residm: 8.276E-11, diffor: null, }
|
|
etotal : -2.48651353E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.49898352E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 7.34920858E-03, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 7.34920858E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 7.34920858E-03, ]
|
|
pressure_GPa: -2.1622E+02
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
|
|
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Fe]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
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 2.02984 8.222016 6.029014 14.251031 2.193002
|
|
2 2.02984 8.376558 5.847669 14.224227 2.528889
|
|
---------------------------------------------------------------------
|
|
Sum: 16.598574 11.876684 28.475258 4.721891
|
|
Total magnetization (from the atomic spheres): 4.721891
|
|
Total magnetization (exact up - dn): 4.593309
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 19.151843177300410
|
|
Compensation charge over fine fft grid = 19.151837309820852
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
-2.53365 0.26222 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.26222 0.06305 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.81099 0.00000 0.00000 0.07864 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.81099 0.00000 0.00000 0.07864 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.81099 0.00000 0.00000 0.07864 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.07864 0.00000 0.00000 0.01697 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.07864 0.00000 0.00000 0.01697 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07864 0.00000 0.00000 0.01697 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21168 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21168 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21682 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21168 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
-2.47775 0.24906 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.24906 0.06380 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.73926 0.00000 0.00000 0.06998 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.73926 0.00000 0.00000 0.06998 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.73926 0.00000 0.00000 0.06998 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.06998 0.00000 0.00000 0.01754 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.06998 0.00000 0.00000 0.01754 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.06998 0.00000 0.00000 0.01754 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17217 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17217 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16802 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17217 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Spin component 1
|
|
-2.54181 0.26425 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.26425 0.06289 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.82193 0.00000 0.00000 0.07998 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.82193 0.00000 0.00000 0.07998 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.82193 0.00000 0.00000 0.07998 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.07998 0.00000 0.00000 0.01686 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.07998 0.00000 0.00000 0.01686 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07998 0.00000 0.00000 0.01686 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22660 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22660 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.23138 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22660 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Spin component 2
|
|
-2.47748 0.24911 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.24911 0.06381 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.73940 0.00000 0.00000 0.07001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.73940 0.00000 0.00000 0.07001 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.73940 0.00000 0.00000 0.07001 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.07001 0.00000 0.00000 0.01754 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.07001 0.00000 0.00000 0.01754 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07001 0.00000 0.00000 0.01754 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16598 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16598 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16178 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16598 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
0.99918 -0.02026 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.02026 0.63626 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.00539 0.00000 0.00000 0.02016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.00539 0.00000 0.00000 0.02016 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.00539 0.00000 0.00000 0.02016 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.02016 0.00000 0.00000 0.73560 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.02016 0.00000 0.00000 0.73560 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.02016 0.00000 0.00000 0.73560 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.98518 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.98518 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.97654 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.98518 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.99965 -0.01435 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.01435 0.66928 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.00647 0.00000 0.00000 0.03956 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.00647 0.00000 0.00000 0.03956 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.00647 0.00000 0.00000 0.03956 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.03956 0.00000 0.00000 0.97020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.03956 0.00000 0.00000 0.97020 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.03956 0.00000 0.00000 0.97020 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.65739 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.65739 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.40045 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.65739 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Spin component 1
|
|
0.99912 -0.02090 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.02090 0.66405 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.00524 0.00000 0.00000 0.01753 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.00524 0.00000 0.00000 0.01753 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.00524 0.00000 0.00000 0.01753 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.01753 0.00000 0.00000 0.77547 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.01753 0.00000 0.00000 0.77547 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.01753 0.00000 0.00000 0.77547 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00055 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00055 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99595 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00055 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Spin component 2
|
|
0.99966 -0.01429 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.01429 0.67141 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.00647 0.00000 0.00000 0.03947 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.00647 0.00000 0.00000 0.03947 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.00647 0.00000 0.00000 0.03947 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.03947 0.00000 0.00000 0.96837 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.03947 0.00000 0.00000 0.96837 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.03947 0.00000 0.00000 0.96837 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.60764 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.60764 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.36357 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.60764 ...
|
|
... only 12 components have been written...
|
|
|
|
"PAW+U" part of augmentation waves occupancies Rhoij:
|
|
Atom # 1 - L=2 ONLY - Spin component 1
|
|
0.98518 0.00000 0.00000 0.00000 0.00000 0.01627 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.98518 0.00000 0.00000 0.00000 0.00000 0.01627 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.97654 0.00000 0.00000 0.00000 0.00000 0.00705 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.98518 0.00000 0.00000 0.00000 0.00000 0.01627 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.97654 0.00000 0.00000 0.00000 0.00000 0.00705
|
|
0.01627 0.00000 0.00000 0.00000 0.00000 0.00257 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.01627 0.00000 0.00000 0.00000 0.00000 0.00257 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00705 0.00000 0.00000 0.00000 0.00000 0.00225 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.01627 0.00000 0.00000 0.00000 0.00000 0.00257 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00705 0.00000 0.00000 0.00000 0.00000 0.00225
|
|
Atom # 1 - L=2 ONLY - Spin component 2
|
|
0.65739 0.00000 0.00000 0.00000 0.00000 0.04263 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.65739 0.00000 0.00000 0.00000 0.00000 0.04263 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.40045 0.00000 0.00000 0.00000 0.00000 0.03520 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.65739 0.00000 0.00000 0.00000 0.00000 0.04263 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.40045 0.00000 0.00000 0.00000 0.00000 0.03520
|
|
0.04263 0.00000 0.00000 0.00000 0.00000 0.00316 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.04263 0.00000 0.00000 0.00000 0.00000 0.00316 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.03520 0.00000 0.00000 0.00000 0.00000 0.00327 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.04263 0.00000 0.00000 0.00000 0.00000 0.00316 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.03520 0.00000 0.00000 0.00000 0.00000 0.00327
|
|
Atom # 2 - L=2 ONLY - Spin component 1
|
|
1.00055 0.00000 0.00000 0.00000 0.00000 0.01174 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 1.00055 0.00000 0.00000 0.00000 0.00000 0.01174 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.99595 0.00000 0.00000 0.00000 0.00000 0.00223 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.00055 0.00000 0.00000 0.00000 0.00000 0.01174 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.99595 0.00000 0.00000 0.00000 0.00000 0.00223
|
|
0.01174 0.00000 0.00000 0.00000 0.00000 0.00247 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.01174 0.00000 0.00000 0.00000 0.00000 0.00247 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00223 0.00000 0.00000 0.00000 0.00000 0.00247 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.01174 0.00000 0.00000 0.00000 0.00000 0.00247 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00223 0.00000 0.00000 0.00000 0.00000 0.00247
|
|
Atom # 2 - L=2 ONLY - Spin component 2
|
|
0.60764 0.00000 0.00000 0.00000 0.00000 0.04280 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.60764 0.00000 0.00000 0.00000 0.00000 0.04280 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.36357 0.00000 0.00000 0.00000 0.00000 0.03411 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.60764 0.00000 0.00000 0.00000 0.00000 0.04280 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.36357 0.00000 0.00000 0.00000 0.00000 0.03411
|
|
0.04280 0.00000 0.00000 0.00000 0.00000 0.00338 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.04280 0.00000 0.00000 0.00000 0.00000 0.00338 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.03411 0.00000 0.00000 0.00000 0.00000 0.00335 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.04280 0.00000 0.00000 0.00000 0.00000 0.00338 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.03411 0.00000 0.00000 0.00000 0.00000 0.00335
|
|
|
|
---------- DFT+U DATA ---------------------------------------------------
|
|
|
|
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
|
|
|
|
Atom 1. Occ. for lpawu and for spin 1 = 4.03301
|
|
Atom 1. Occ. for lpawu and for spin 2 = 1.79982
|
|
=> On atom 1, local Mag. for lpawu is -2.233191
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.79849 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.79849 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.81877 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.79849 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.81877
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.43844 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.43844 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.24226 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.43844 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.24226
|
|
|
|
|
|
====== For Atom 2, occupations for correlated orbitals. lpawu = 2
|
|
|
|
Atom 2. Occ. for lpawu and for spin 1 = 4.17791
|
|
Atom 2. Occ. for lpawu and for spin 2 = 1.61678
|
|
=> On atom 2, local Mag. for lpawu is -2.561128
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.82537 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.82537 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.85090 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.82537 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.85090
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.39603 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.39603 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.21435 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.39603 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.21435
|
|
|
|
|
|
|
|
|
|
---------- calculate U, (J) start ----------
|
|
|
|
All pawujat ok and equal to 1
|
|
macro_uj=4 and nspden=2, Hunds J determination -- L. MacEnulty August 2021
|
|
|
|
|
|
*********************************************************************
|
|
************************ Linear Response J ************************
|
|
|
|
Info printed for perturbed atom: 1
|
|
|
|
Perturbations Magnetizations
|
|
--------------- -----------------------------
|
|
beta [eV] Unscreened Screened
|
|
--------------- -----------------------------
|
|
0.0000000000 2.4288294494 2.4288294494
|
|
0.2000000000 2.3663753771 2.2331857542
|
|
|
|
Scalar response functions:
|
|
Chi0 [eV^-1]: -0.69393
|
|
Chi [eV^-1]: -0.97822
|
|
|
|
The scalar J from the two-point regression scheme is 0.41879 eV.
|
|
*********************************************************************
|
|
*********************************************************************
|
|
Note: For more reliable linear regressions of the response
|
|
matrices, it is advised that you have more than two points.
|
|
See the LRUJ protocol for more information.
|
|
|
|
|
|
URES ii nat r_max U(J)[eV] U_ASA[eV] U_inf[eV]
|
|
URES 1 2 4.69390 0.21357 0.16561 0.14408
|
|
URES 2 16 9.38770 0.38153 0.29585 0.25739
|
|
URES 3 54 14.08160 0.43207 0.33504 0.29149
|
|
URES 4 128 18.77540 0.44810 0.34747 0.30230
|
|
URES 5 250 23.46930 0.45438 0.35234 0.30654
|
|
|
|
---------- calculate U, (J) end --------------
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 19.614E-12; max= 82.763E-12
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.500000000000 0.500000000000 0.500000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.43407023527890 1.43407023527890 1.43407023527890
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -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
|
|
2 -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= 5.420000000000 5.420000000000 5.420000000000 bohr
|
|
= 2.868140470558 2.868140470558 2.868140470558 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.24990 Average Vxc (hartree)= -0.50511
|
|
Magnetization (Bohr magneton)= 4.59331049E+00
|
|
Total spin up = 1.82966552E+01 Total spin down = 1.37033448E+01
|
|
Eigenvalues (hartree) for nkpt= 4 k points, SPIN UP:
|
|
kpt# 1, nband= 25, wtk= 0.29630, kpt= 0.1667 0.1667 0.1667 (reduced coord)
|
|
-3.00579 -2.99096 -1.75111 -1.75111 -1.74944 -1.73472 -1.73434 -1.73434
|
|
0.01897 0.11627 0.11627 0.16773 0.16773 0.18803 0.21468 0.21468
|
|
0.22025 0.24442 0.24442 0.54709 0.54709 0.60254 0.96728 0.96728
|
|
0.97974
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00029 1.00029 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues (hartree) for nkpt= 4 k points, SPIN DOWN:
|
|
kpt# 1, nband= 25, wtk= 0.29630, kpt= 0.1667 0.1667 0.1667 (reduced coord)
|
|
-2.89935 -2.89652 -1.64961 -1.64961 -1.64590 -1.64238 -1.63991 -1.63991
|
|
0.02514 0.17680 0.17680 0.23616 0.23616 0.25730 0.29055 0.30373
|
|
0.30373 0.32130 0.32130 0.57540 0.57540 0.62867 0.97638 0.97638
|
|
0.99316
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 4, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.88360330077169E+01
|
|
hartree : 4.68242417664182E+01
|
|
xc : -2.34847731951511E+01
|
|
Ewald energy : -1.71889993187126E+02
|
|
psp_core : 1.45811374803459E+01
|
|
local_psp : -1.18699789811831E+02
|
|
spherical_terms : -1.48346756445285E+01
|
|
internal : -2.48667819584156E+02
|
|
'-kT*entropy' : 5.23018527413237E-05
|
|
total_energy : -2.48667767282303E+02
|
|
total_energy_eV : -6.76659406912790E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 4, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -2.92494726478128E+01
|
|
Ewald energy : -1.71889993187126E+02
|
|
psp_core : 1.45811374803459E+01
|
|
xc_dc : -3.96487055989290E+01
|
|
spherical_terms : -2.24443712346055E+01
|
|
internal : -2.48651405188128E+02
|
|
'-kT*entropy' : 5.23018527413237E-05
|
|
total_energy_dc : -2.48651352886275E+02
|
|
total_energy_dc_eV : -6.76614741069675E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 7.34920858E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 7.34920858E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 7.34920858E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -2.1622E+02 GPa]
|
|
- sigma(1 1)= 2.16221145E+02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 2.16221145E+02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 2.16221145E+02 sigma(2 1)= 0.00000000E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 5.4200000000E+00 5.4200000000E+00 5.4200000000E+00 Bohr
|
|
amu 5.58470000E+01
|
|
atvshift1 -0.00735 -0.00735 -0.00735 -0.00735 -0.00735
|
|
0.00735 0.00735 0.00735 0.00735 0.00735
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
atvshift2 -0.00367 -0.00367 -0.00367 -0.00367 -0.00367
|
|
0.00367 0.00367 0.00367 0.00367 0.00367
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
atvshift3 0.00367 0.00367 0.00367 0.00367 0.00367
|
|
-0.00367 -0.00367 -0.00367 -0.00367 -0.00367
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
atvshift4 0.00735 0.00735 0.00735 0.00735 0.00735
|
|
-0.00735 -0.00735 -0.00735 -0.00735 -0.00735
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
chkprim 0
|
|
diemix 4.50000000E-01
|
|
dmatpuopt 3
|
|
ecut 8.00000000E+00 Hartree
|
|
etotal1 -2.4868700648E+02
|
|
etotal2 -2.4867758949E+02
|
|
etotal3 -2.4865974381E+02
|
|
etotal4 -2.4865135289E+02
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart3 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart4 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
- fftalg 512
|
|
istwfk 0 0 0 9
|
|
ixc 11
|
|
jdtset 1 2 3 4
|
|
kpt 1.66666667E-01 1.66666667E-01 1.66666667E-01
|
|
5.00000000E-01 1.66666667E-01 1.66666667E-01
|
|
5.00000000E-01 5.00000000E-01 1.66666667E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kptrlatt 3 0 0 0 3 0 0 0 3
|
|
kptrlen 1.62600000E+01
|
|
lpawu 2
|
|
macro_uj 4
|
|
P mkmem 4
|
|
natom 2
|
|
nband 25
|
|
natvshift 5
|
|
nbdbuf 2
|
|
ndtset 4
|
|
ngfft 15 15 15
|
|
ngfftdg 32 32 32
|
|
nkpt 4
|
|
nspden 2
|
|
nsppol 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
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 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
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 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
|
|
occ2 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 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
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 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
|
|
occ3 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 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
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 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
|
|
occ4 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000289
|
|
1.000289 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.002532 1.002532
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 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
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.999192 0.999192 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 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
|
|
occopt 4
|
|
pawecutdg 4.00000000E+01 Hartree
|
|
pawujv1 -7.3498650796E-03 Hartree
|
|
pawujv2 -3.6749325398E-03 Hartree
|
|
pawujv3 3.6749325398E-03 Hartree
|
|
pawujv4 7.3498650796E-03 Hartree
|
|
prtden 0
|
|
prteig 0
|
|
prtwf 0
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 221
|
|
strten1 7.3210355549E-03 7.3210355549E-03 7.3210355549E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 7.3330822487E-03 7.3330822487E-03 7.3330822487E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten3 7.3479147313E-03 7.3479147313E-03 7.3479147313E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten4 7.3492085761E-03 7.3492085761E-03 7.3492085761E-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
|
|
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
|
|
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
|
|
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
|
|
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
|
|
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
|
|
0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
|
|
0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
|
|
0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
|
|
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
|
|
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
|
|
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
|
|
0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
|
|
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
|
|
0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
|
|
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
|
|
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
|
|
0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
|
|
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
|
|
tolvrs 1.00000000E-08
|
|
tsmear 1.83746627E-03 Hartree
|
|
typat 1 1
|
|
usepawu 1
|
|
useylm 1
|
|
wtk 0.29630 0.44444 0.22222 0.03704
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.4340702353E+00 1.4340702353E+00 1.4340702353E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.7100000000E+00 2.7100000000E+00 2.7100000000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
znucl 26.00000
|
|
|
|
================================================================================
|
|
|
|
The spacegroup number, the magnetic point group, and/or the number of symmetries
|
|
have changed between the initial recognition based on the input file
|
|
and a postprocessing based on the final acell, rprim, and xred.
|
|
More details in the log file.
|
|
|
|
|
|
- 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] Facilities and practices for linear response Hubbard parameters U and J in Abinit.
|
|
- L. MacEnulty, M. Giantomassi, B. Amadon, G.-M. Rignanese and D.D. O'Regan Electron. Struct. 6 037003 (2024).
|
|
- Comment: to be cited in case the Hubbard U or Hund's J are calculated using the lrUJ utility
|
|
- or the renovated functionalities of UJdet, i.e., macro_uj>0.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#MacEnulty2024
|
|
-
|
|
- [2] 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
|
|
-
|
|
- [3] 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
|
|
-
|
|
- [4] 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
|
|
-
|
|
- [5] ABINIT: Overview, and focus on selected capabilities
|
|
- J. Chem. Phys. 152, 124102 (2020).
|
|
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
|
|
- G.Brunin, D.Caliste, M.Cote,
|
|
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
|
|
- A.Martin,
|
|
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
|
|
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
|
|
- Comment: a global overview of ABINIT, with focus on selected capabilities .
|
|
- Note that a version of this paper, that is not formatted for J. Chem. Phys
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
|
|
-
|
|
- [6] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
|
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
|
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
|
- B.Xu, A.Zhou, J.W.Zwanziger.
|
|
- Comment: the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 8.3 wall= 8.4
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 40 WARNINGs and 13 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 8.3 wall= 8.4
|