mirror of https://github.com/abinit/abinit.git
2065 lines
139 KiB
Plaintext
2065 lines
139 KiB
Plaintext
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.Version 10.1.4.5 of ABINIT, released Sep 2024.
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.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ABINIT comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Fri 13 Sep 2024.
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- ( at 19h12 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v7_t30-t31/t30.abi
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- output file -> t30.abo
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- root for input files -> t30i
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- root for output files -> t30o
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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 = 22
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lnmax = 8 mgfft = 30 mpssoang = 3 mqgrid = 3001
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natom = 5 nloc_mem = 2 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 3
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occopt = 3 xclevel = 1
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- mband = 23 mffmem = 1 mkmem = 10
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mpw = 1181 nfft = 27000 nkpt = 10
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 36 nfftf = 46656
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================================================================================
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P This job should need less than 37.416 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 8.291 Mbytes ; DEN or POT disk file : 0.714 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 = 22
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lnmax = 8 mgfft = 30 mpssoang = 3 mqgrid = 3001
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natom = 5 nloc_mem = 2 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 3
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occopt = 3 xclevel = 1
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- mband = 23 mffmem = 1 mkmem = 10
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mpw = 1181 nfft = 27000 nkpt = 10
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 36 nfftf = 46656
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================================================================================
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P This job should need less than 37.416 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 8.291 Mbytes ; DEN or POT disk file : 0.714 Mbytes.
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================================================================================
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--------------------------------------------------------------------------------
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------------- Echo of variables that govern the present computation ------------
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--------------------------------------------------------------------------------
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-
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- outvars: echo of selected default values
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- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
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-
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- outvars: echo of global parameters not present in the input file
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- max_nthreads = 0
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-
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-outvars: echo values of preprocessed input variables --------
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acell 7.2605000000E+00 7.2605000000E+00 7.2605000000E+00 Bohr
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amu 5.09415000E+01 8.76200000E+01 1.59994000E+01
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dmatpuopt 1
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dmftbandf1 0
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dmftbandf2 23
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dmftbandi1 0
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dmftbandi2 21
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dmft_iter1 0
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dmft_iter2 1
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dmft_mxsf1 3.0000000000E-01
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dmft_mxsf2 7.0000000000E-01
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dmft_nwli1 0
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dmft_nwli2 100000
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dmft_nwlo1 0
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dmft_nwlo2 100
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dmft_occnd_imag1 1
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dmft_occnd_imag2 0
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dmft_rslf1 0
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dmft_rslf2 1
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ecut 1.60000000E+01 Hartree
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- fftalg 512
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getwfk -1
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istwfk 0 0 0 0 0 0 0 0 1 1
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ixc 7
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jdtset 1 2
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jpawu1 0.00000000E+00 0.00000000E+00 0.00000000E+00 Hartree
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jpawu2 2.78682384E-02 0.00000000E+00 0.00000000E+00 Hartree
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kpt -1.66666667E-01 -3.33333333E-01 0.00000000E+00
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-1.66666667E-01 -1.66666667E-01 1.66666667E-01
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-3.33333333E-01 5.00000000E-01 0.00000000E+00
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-1.66666667E-01 5.00000000E-01 1.66666667E-01
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-3.33333333E-01 -3.33333333E-01 1.66666667E-01
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-1.66666667E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 5.00000000E-01 1.66666667E-01
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-3.33333333E-01 5.00000000E-01 3.33333333E-01
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 5.00000000E-01 5.00000000E-01
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kptopt 4
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kptrlatt 3 -3 3 -3 3 3 -3 -3 3
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kptrlen 3.77266647E+01
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lpawu 2 -1 -1
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P mkmem 10
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natom 5
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nband 23
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ndtset 2
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ngfft 30 30 30
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ngfftdg 36 36 36
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nkpt 10
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nspden 2
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nsppol 2
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nstep1 30
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nstep2 1
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nsym 48
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ntypat 3
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occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000
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occopt 3
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optforces1 2
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optforces2 0
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pawecutdg 3.00000000E+01 Hartree
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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-07
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tsmear 3.67490000E-03 Hartree
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typat 1 2 3 3 3
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upawu1 0.00000000E+00 0.00000000E+00 0.00000000E+00 Hartree
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upawu2 1.15147886E-01 0.00000000E+00 0.00000000E+00 Hartree
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usedmft1 0
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usedmft2 1
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usepawu1 1
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usepawu2 10
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useylm 1
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wtk 0.22222 0.07407 0.11111 0.11111 0.22222 0.05556
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0.05556 0.11111 0.02778 0.00926
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xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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1.9210455615E+00 1.9210455615E+00 1.9210455615E+00
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1.9210455615E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 1.9210455615E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.9210455615E+00
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xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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3.6302500000E+00 3.6302500000E+00 3.6302500000E+00
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3.6302500000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 3.6302500000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 3.6302500000E+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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5.0000000000E-01 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 5.0000000000E-01 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
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znucl 23.00000 38.00000 8.00000
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================================================================================
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chkinp: Checking input parameters for consistency, jdtset= 1.
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chkinp: Checking input parameters for consistency, jdtset= 2.
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================================================================================
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== DATASET 1 ==================================================================
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- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
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--- !DatasetInfo
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iteration_state: {dtset: 1, }
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dimensions: {natom: 5, nkpt: 10, mband: 23, nsppol: 2, nspinor: 1, nspden: 2, mpw: 1181, }
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cutoff_energies: {ecut: 16.0, pawecutdg: 30.0, }
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electrons: {nelect: 4.10000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 3.67490000E-03, }
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meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
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...
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Exchange-correlation functional for the present dataset will be:
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LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
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Citation for XC functional:
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J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 7.2605000 0.0000000 0.0000000 G(1)= 0.1377316 0.0000000 0.0000000
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R(2)= 0.0000000 7.2605000 0.0000000 G(2)= 0.0000000 0.1377316 0.0000000
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R(3)= 0.0000000 0.0000000 7.2605000 G(3)= 0.0000000 0.0000000 0.1377316
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Unit cell volume ucvol= 3.8273624E+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= 30 30 30
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ecut(hartree)= 16.000 => boxcut(ratio)= 2.29472
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getcut : COMMENT -
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Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
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is sufficient for exact treatment of convolution.
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Such a large boxcut is a waste : you could raise ecut
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e.g. ecut= 21.062951 Hartrees makes boxcut=2
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Fine grid specifications (used for densities):
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
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ecut(hartree)= 30.000 => boxcut(ratio)= 2.01099
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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/23v.paw
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/23v.paw
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- Paw atomic data for element V - Generated by AtomPAW + AtomPAW2Abinit v3.2.0
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- 23.00000 13.00000 20070917 znucl, zion, pspdat
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7 7 2 0 1505 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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Pseudopotential format is: paw3
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basis_size (lnmax)= 8 (lmn_size= 22), orbitals= 0 0 0 1 1 1 2 2
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Spheres core radius: rc_sph= 2.35000000
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3 radial meshes are used:
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- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1505 , AA= 0.26380E-03 BB= 0.60673E-02
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- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1500 , AA= 0.26380E-03 BB= 0.60673E-02
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- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1738 , AA= 0.26380E-03 BB= 0.60673E-02
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Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
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Radius for shape functions = 2.00701120
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Radial grid used for partial waves is grid 1
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Radial grid used for projectors is grid 2
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Radial grid used for (t)core density is grid 1
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Radial grid used for Vloc is grid 3
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Compensation charge density is taken into account in XC energy/potential
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pspatm: atomic psp has been read and splines computed
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- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/38sr.paw
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/38sr.paw
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- Paw atomic data for element Sr - Generated by AtomPAW + AtomPAW2Abinit v3.2.0
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- 38.00000 10.00000 20070917 znucl, zion, pspdat
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7 7 2 0 1068 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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Pseudopotential format is: paw3
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basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
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Spheres core radius: rc_sph= 1.92519986
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4 radial meshes are used:
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- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1068 , AA= 0.22443E-03 BB= 0.85283E-02
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- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1063 , AA= 0.22443E-03 BB= 0.85283E-02
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- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1134 , AA= 0.22443E-03 BB= 0.85283E-02
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|
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1256 , AA= 0.22443E-03 BB= 0.85283E-02
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 1.81361893
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 3
|
|
Radial grid used for Vloc is grid 4
|
|
Compensation charge density is taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
- pspini: atom type 3 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/8o.2.paw
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/8o.2.paw
|
|
- Paw atomic data extracted from US-psp (D.Vanderbilt): Oxygen
|
|
- 8.00000 6.00000 20050722 znucl, zion, pspdat
|
|
7 11 2 0 489 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
Pseudopotential format is: paw3
|
|
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
|
|
Spheres core radius: rc_sph= 1.21105161
|
|
4 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 489 , AA= 0.30984E-03 BB= 0.16949E-01
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 548 , AA= 0.30984E-03 BB= 0.16949E-01
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 509 , AA= 0.30984E-03 BB= 0.16949E-01
|
|
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 613 , AA= 0.30984E-03 BB= 0.16949E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = sphere core radius
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 3
|
|
Radial grid used for Vloc is grid 4
|
|
Compensation charge density is taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
2.04308614E+03 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1169.259 1169.216
|
|
|
|
|
|
******************************************
|
|
DFT+U Method used: FLL
|
|
******************************************
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 17, nstep: 30, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-07, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2 magn
|
|
ETOT 1 -146.17787269044 -1.46E+02 1.02E+01 2.15E+02 0.000
|
|
ETOT 2 -155.11440524137 -8.94E+00 1.46E+00 4.30E+02 0.000
|
|
ETOT 3 -152.45949896047 2.65E+00 7.95E-01 1.67E+02 0.000
|
|
ETOT 4 -151.89060865579 5.69E-01 1.21E+00 1.51E+02 0.000
|
|
ETOT 5 -151.90134457091 -1.07E-02 5.13E-01 1.23E+01 0.000
|
|
ETOT 6 -151.99454671772 -9.32E-02 4.21E-01 2.86E+00 0.000
|
|
ETOT 7 -152.02404409366 -2.95E-02 2.20E-01 7.07E+00 0.000
|
|
ETOT 8 -152.00275591102 2.13E-02 1.43E-02 2.28E-01 0.000
|
|
ETOT 9 -152.00447657331 -1.72E-03 1.41E-03 1.72E-01 0.000
|
|
ETOT 10 -152.00392588581 5.51E-04 9.43E-04 4.56E-02 0.000
|
|
ETOT 11 -152.00399263231 -6.67E-05 7.50E-04 2.65E-02 0.000
|
|
ETOT 12 -152.00386479581 1.28E-04 6.60E-04 4.27E-03 0.000
|
|
ETOT 13 -152.00383818913 2.66E-05 5.53E-04 4.31E-04 0.000
|
|
ETOT 14 -152.00383811250 7.66E-08 4.54E-04 7.74E-05 0.000
|
|
ETOT 15 -152.00383835968 -2.47E-07 3.41E-04 5.86E-05 0.000
|
|
ETOT 16 -152.00383818780 1.72E-07 2.48E-04 8.20E-06 0.000
|
|
ETOT 17 -152.00383818952 -1.72E-09 1.86E-04 2.82E-07 0.000
|
|
ETOT 18 -152.00383819637 -6.85E-09 1.35E-04 1.34E-07 0.000
|
|
ETOT 19 -152.00383819742 -1.05E-09 9.99E-05 8.40E-08 0.000
|
|
|
|
At SCF step 19 nres2 = 8.40E-08 < tolvrs= 1.00E-07 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.40378586E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.40378586E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.40378586E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 7.2605000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 7.2605000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 7.2605000, ]
|
|
lattice_lengths: [ 7.26050, 7.26050, 7.26050, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 3.8273624E+02
|
|
convergence: {deltae: -1.052E-09, res2: 8.404E-08, residm: 9.993E-05, diffor: null, }
|
|
etotal : -1.52003838E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.22095760E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 3.40378586E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 3.40378586E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 3.40378586E-04, ]
|
|
pressure_GPa: -1.0014E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, V]
|
|
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Sr]
|
|
- [ 5.0000E-01, 0.0000E+00, 0.0000E+00, O]
|
|
- [ 0.0000E+00, 5.0000E-01, 0.0000E+00, O]
|
|
- [ 0.0000E+00, 0.0000E+00, 5.0000E-01, O]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -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 2.35000 5.958830 5.958830 11.917660 -0.000000
|
|
2 1.92520 3.275331 3.275331 6.550662 -0.000000
|
|
3 1.21105 1.872280 1.872280 3.744559 -0.000000
|
|
4 1.21105 1.872280 1.872280 3.744559 -0.000000
|
|
5 1.21105 1.872280 1.872280 3.744559 -0.000000
|
|
---------------------------------------------------------------------
|
|
Sum: 14.851000 14.851000 29.702000 -0.000000
|
|
Total magnetization (from the atomic spheres): -0.000000
|
|
Total magnetization (exact up - dn): -0.000000
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 7.379190002791121
|
|
Compensation charge over fine fft grid = 7.379397212782391
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
-1.46094 0.30858 -1.65262 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.30858 0.16795 -1.51699 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-1.65262 -1.51699 15.91509 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.05625 0.00000 0.00000 0.07294 0.00000 0.00000 0.07829 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.05625 0.00000 0.00000 0.07294 0.00000 0.00000 0.07829 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -1.05625 0.00000 0.00000 0.07294 0.00000 0.00000 0.07829 ...
|
|
0.00000 0.00000 0.00000 0.07294 0.00000 0.00000 0.03952 0.00000 0.00000 -0.16659 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07294 0.00000 0.00000 0.03952 0.00000 0.00000 -0.16659 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.07294 0.00000 0.00000 0.03952 0.00000 0.00000 -0.16659 ...
|
|
0.00000 0.00000 0.00000 0.07829 0.00000 0.00000 -0.16659 0.00000 0.00000 2.30145 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07829 0.00000 0.00000 -0.16659 0.00000 0.00000 2.30145 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.07829 0.00000 0.00000 -0.16659 0.00000 0.00000 2.30145 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
-1.46094 0.30858 -1.65262 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.30858 0.16795 -1.51699 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-1.65262 -1.51699 15.91509 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.05625 0.00000 0.00000 0.07294 0.00000 0.00000 0.07829 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.05625 0.00000 0.00000 0.07294 0.00000 0.00000 0.07829 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -1.05625 0.00000 0.00000 0.07294 0.00000 0.00000 0.07829 ...
|
|
0.00000 0.00000 0.00000 0.07294 0.00000 0.00000 0.03952 0.00000 0.00000 -0.16659 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07294 0.00000 0.00000 0.03952 0.00000 0.00000 -0.16659 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.07294 0.00000 0.00000 0.03952 0.00000 0.00000 -0.16659 ...
|
|
0.00000 0.00000 0.00000 0.07829 0.00000 0.00000 -0.16659 0.00000 0.00000 2.30145 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07829 0.00000 0.00000 -0.16659 0.00000 0.00000 2.30145 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.07829 0.00000 0.00000 -0.16659 0.00000 0.00000 2.30145 ...
|
|
... only 12 components have been written...
|
|
Atom # 5 - Spin component 1
|
|
0.63674 1.07122 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 0.00000 ...
|
|
1.07122 1.79910 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00038 0.00000 ...
|
|
0.00000 0.00000 -0.27260 0.00000 0.00000 -0.30352 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.27491 0.00000 0.00000 -0.30675 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.27260 0.00000 0.00000 -0.30352 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.30352 0.00000 0.00000 -0.30223 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.30675 0.00000 0.00000 -0.30674 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.30352 0.00000 0.00000 -0.30223 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01517 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01537 0.00000 0.00000 ...
|
|
0.00026 0.00038 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01552 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01537 ...
|
|
... only 12 components have been written...
|
|
Atom # 5 - Spin component 2
|
|
0.63674 1.07122 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 0.00000 ...
|
|
1.07122 1.79910 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00038 0.00000 ...
|
|
0.00000 0.00000 -0.27260 0.00000 0.00000 -0.30352 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.27491 0.00000 0.00000 -0.30675 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.27260 0.00000 0.00000 -0.30352 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.30352 0.00000 0.00000 -0.30223 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.30675 0.00000 0.00000 -0.30674 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.30352 0.00000 0.00000 -0.30223 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01517 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01537 0.00000 0.00000 ...
|
|
0.00026 0.00038 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01552 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01537 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
1.00063 0.00053 0.00176 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00053 0.73962 0.00988 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00176 0.00988 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.99956 0.00000 0.00000 -0.01667 0.00000 0.00000 0.00391 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.99956 0.00000 0.00000 -0.01667 0.00000 0.00000 0.00391 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.99956 0.00000 0.00000 -0.01667 0.00000 0.00000 0.00391 ...
|
|
0.00000 0.00000 0.00000 -0.01667 0.00000 0.00000 1.07504 0.00000 0.00000 0.01707 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.01667 0.00000 0.00000 1.07504 0.00000 0.00000 0.01707 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.01667 0.00000 0.00000 1.07504 0.00000 0.00000 0.01707 ...
|
|
0.00000 0.00000 0.00000 0.00391 0.00000 0.00000 0.01707 0.00000 0.00000 0.00034 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00391 0.00000 0.00000 0.01707 0.00000 0.00000 0.00034 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00391 0.00000 0.00000 0.01707 0.00000 0.00000 0.00034 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
1.00063 0.00053 0.00176 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00053 0.73962 0.00988 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00176 0.00988 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.99956 0.00000 0.00000 -0.01667 0.00000 0.00000 0.00391 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.99956 0.00000 0.00000 -0.01667 0.00000 0.00000 0.00391 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.99956 0.00000 0.00000 -0.01667 0.00000 0.00000 0.00391 ...
|
|
0.00000 0.00000 0.00000 -0.01667 0.00000 0.00000 1.07504 0.00000 0.00000 0.01707 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.01667 0.00000 0.00000 1.07504 0.00000 0.00000 0.01707 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.01667 0.00000 0.00000 1.07504 0.00000 0.00000 0.01707 ...
|
|
0.00000 0.00000 0.00000 0.00391 0.00000 0.00000 0.01707 0.00000 0.00000 0.00034 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00391 0.00000 0.00000 0.01707 0.00000 0.00000 0.00034 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00391 0.00000 0.00000 0.01707 0.00000 0.00000 0.00034 ...
|
|
... only 12 components have been written...
|
|
Atom # 5 - Spin component 1
|
|
1.08309 -0.06202 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02109 0.00000 ...
|
|
-0.06202 0.00715 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00297 0.00000 ...
|
|
0.00000 0.00000 0.95601 0.00000 0.00000 -0.08422 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.09717 0.00000 0.00000 -0.15714 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.95601 0.00000 0.00000 -0.08422 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.08422 0.00000 0.00000 0.01287 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.15714 0.00000 0.00000 0.03007 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.08422 0.00000 0.00000 0.01287 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00150 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00626 0.00000 0.00000 ...
|
|
0.02109 0.00297 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02118 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00626 ...
|
|
... only 12 components have been written...
|
|
Atom # 5 - Spin component 2
|
|
1.08309 -0.06202 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02109 0.00000 ...
|
|
-0.06202 0.00715 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00297 0.00000 ...
|
|
0.00000 0.00000 0.95601 0.00000 0.00000 -0.08422 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.09717 0.00000 0.00000 -0.15714 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.95601 0.00000 0.00000 -0.08422 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.08422 0.00000 0.00000 0.01287 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.15714 0.00000 0.00000 0.03007 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.08422 0.00000 0.00000 0.01287 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00150 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00626 0.00000 0.00000 ...
|
|
0.02109 0.00297 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02118 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00626 ...
|
|
... only 12 components have been written...
|
|
|
|
"PAW+U" part of augmentation waves occupancies Rhoij:
|
|
Atom # 1 - L=2 ONLY - Spin component 1
|
|
0.32342 0.00000 0.00000 0.00000 0.00000 0.02548 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.32342 0.00000 0.00000 0.00000 0.00000 0.02548 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.31971 0.00000 0.00000 0.00000 0.00000 0.06725 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.32342 0.00000 0.00000 0.00000 0.00000 0.02548 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.31971 0.00000 0.00000 0.00000 0.00000 0.06725
|
|
0.02548 0.00000 0.00000 0.00000 0.00000 0.00474 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.02548 0.00000 0.00000 0.00000 0.00000 0.00474 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.06725 0.00000 0.00000 0.00000 0.00000 0.01684 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.02548 0.00000 0.00000 0.00000 0.00000 0.00474 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.06725 0.00000 0.00000 0.00000 0.00000 0.01684
|
|
Atom # 1 - L=2 ONLY - Spin component 2
|
|
0.32342 0.00000 0.00000 0.00000 0.00000 0.02548 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.32342 0.00000 0.00000 0.00000 0.00000 0.02548 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.31971 0.00000 0.00000 0.00000 0.00000 0.06725 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.32342 0.00000 0.00000 0.00000 0.00000 0.02548 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.31971 0.00000 0.00000 0.00000 0.00000 0.06725
|
|
0.02548 0.00000 0.00000 0.00000 0.00000 0.00474 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.02548 0.00000 0.00000 0.00000 0.00000 0.00474 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.06725 0.00000 0.00000 0.00000 0.00000 0.01684 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.02548 0.00000 0.00000 0.00000 0.00000 0.00474 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.06725 0.00000 0.00000 0.00000 0.00000 0.01684
|
|
|
|
---------- DFT+U DATA ---------------------------------------------------
|
|
|
|
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
|
|
|
|
Atom 1. Occ. for lpawu and for spin 1 = 1.15959
|
|
Atom 1. Occ. for lpawu and for spin 2 = 1.15959
|
|
=> On atom 1, local Mag. for lpawu is 0.000000
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.23734 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.23734 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.22378 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.23734 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.22378
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.23734 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.23734 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.22378 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.23734 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.22378
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 43.475E-08; max= 99.929E-06
|
|
reduced coordinates (array xred) for 5 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.500000000000 0.500000000000 0.500000000000
|
|
0.500000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.500000000000 0.000000000000
|
|
0.000000000000 0.000000000000 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
|
|
3 0.000000000000 0.000000000000 0.000000000000
|
|
4 0.000000000000 0.000000000000 0.000000000000
|
|
5 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.92104556148385 1.92104556148385 1.92104556148385
|
|
3 1.92104556148385 0.00000000000000 0.00000000000000
|
|
4 0.00000000000000 1.92104556148385 0.00000000000000
|
|
5 0.00000000000000 0.00000000000000 1.92104556148385
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
3 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
4 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
5 -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
|
|
3 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
4 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
5 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.260500000000 7.260500000000 7.260500000000 bohr
|
|
= 3.842091122968 3.842091122968 3.842091122968 angstroms
|
|
prteigrs : about to open file t30o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.32210 Average Vxc (hartree)= -0.44651
|
|
Magnetization (Bohr magneton)= 7.01660952E-12
|
|
Total spin up = 2.05000000E+01 Total spin down = 2.05000000E+01
|
|
Eigenvalues (hartree) for nkpt= 10 k points, SPIN UP:
|
|
kpt# 1, nband= 23, wtk= 0.22222, kpt= -0.1667 -0.3333 0.0000 (reduced coord)
|
|
-2.07064 -1.12231 -1.12161 -1.12127 -0.93274 -0.39073 -0.34837 -0.34306
|
|
-0.27182 -0.26819 -0.25650 0.08960 0.11843 0.13295 0.13321 0.16095
|
|
0.17919 0.20334 0.20803 0.21325 0.31388 0.34677 0.34777
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 0.90333 0.00121 0.00092
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues (hartree) for nkpt= 10 k points, SPIN DOWN:
|
|
kpt# 1, nband= 23, wtk= 0.22222, kpt= -0.1667 -0.3333 0.0000 (reduced coord)
|
|
-2.07064 -1.12231 -1.12161 -1.12127 -0.93274 -0.39073 -0.34837 -0.34306
|
|
-0.27182 -0.26819 -0.25650 0.08960 0.11843 0.13295 0.13321 0.16095
|
|
0.17919 0.20334 0.20803 0.21325 0.31388 0.34677 0.34777
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 0.90333 0.00121 0.00092
|
|
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 : 3.81467308361219E+01
|
|
hartree : 3.21097589871768E+01
|
|
xc : -2.26125763605918E+01
|
|
Ewald energy : -1.14220316979058E+02
|
|
psp_core : 5.33810470792061E+00
|
|
local_psp : -1.07783138115990E+02
|
|
spherical_terms : 1.70198481731293E+01
|
|
internal : -1.52001588751291E+02
|
|
'-kT*entropy' : -2.23283796840978E-03
|
|
total_energy : -1.52003821589259E+02
|
|
total_energy_eV : -4.13623433745228E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 1, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -1.33978096168855E+01
|
|
Ewald energy : -1.14220316979058E+02
|
|
psp_core : 5.33810470792061E+00
|
|
xc_dc : -2.51312454184413E+01
|
|
spherical_terms : -4.59033805298953E+00
|
|
internal : -1.52001605359453E+02
|
|
'-kT*entropy' : -2.23283796840978E-03
|
|
total_energy_dc : -1.52003838197422E+02
|
|
total_energy_dc_eV : -4.13623478938337E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.40378586E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.40378586E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.40378586E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.0014E+01 GPa]
|
|
- sigma(1 1)= 1.00142820E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.00142820E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.00142820E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 5, nkpt: 10, mband: 23, nsppol: 2, nspinor: 1, nspden: 2, mpw: 1181, }
|
|
cutoff_energies: {ecut: 16.0, pawecutdg: 30.0, }
|
|
electrons: {nelect: 4.10000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 3.67490000E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 7.2605000 0.0000000 0.0000000 G(1)= 0.1377316 0.0000000 0.0000000
|
|
R(2)= 0.0000000 7.2605000 0.0000000 G(2)= 0.0000000 0.1377316 0.0000000
|
|
R(3)= 0.0000000 0.0000000 7.2605000 G(3)= 0.0000000 0.0000000 0.1377316
|
|
Unit cell volume ucvol= 3.8273624E+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= 30 30 30
|
|
ecut(hartree)= 16.000 => boxcut(ratio)= 2.29472
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 21.062951 Hartrees makes boxcut=2
|
|
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
|
|
ecut(hartree)= 30.000 => boxcut(ratio)= 2.01099
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t30o_DS1_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1169.259 1169.216
|
|
|
|
- ( number of procs used in dmft ) = 1
|
|
|
|
|
|
******************************************
|
|
DFT+DMFT Method is used
|
|
******************************************
|
|
|
|
DMFT uses the Continuous Time Quantum Monte Carlo solver of ABINIT
|
|
|
|
================================================================================
|
|
|
|
+----------------------------------------------------------------------------+
|
|
| Calculation of entropy within the DMFT Framework |
|
|
+----------------------------------------------------------------------------+
|
|
|
|
+----------------------------------------------------------------------------+
|
|
| 1) lambda = 0.0000 |
|
|
| - Atom type 1 -> U = 0.0000 Ha J = 0.0000 Ha |
|
|
+----------------------------------------------------------------------------+
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 17, nstep: 1, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-07, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2 magn
|
|
(Edmft 1 0.00000000000)
|
|
ETOT 1 -152.00384089219 -1.52E+02 5.33E-05 1.13E-06 0.000
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.39247304E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.39247304E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.39247304E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
density residual= 1.135E-06 exceeds tolvrs= 1.000E-07
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 7.2605000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 7.2605000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 7.2605000, ]
|
|
lattice_lengths: [ 7.26050, 7.26050, 7.26050, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 3.8273624E+02
|
|
convergence: {deltae: -1.520E+02, res2: 1.135E-06, residm: 5.328E-05, diffor: 0.000E+00, }
|
|
etotal : -1.52003841E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.22111800E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 3.39247304E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 3.39247304E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 3.39247304E-04, ]
|
|
pressure_GPa: -9.9810E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, V]
|
|
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Sr]
|
|
- [ 5.0000E-01, 0.0000E+00, 0.0000E+00, O]
|
|
- [ 0.0000E+00, 5.0000E-01, 0.0000E+00, O]
|
|
- [ 0.0000E+00, 0.0000E+00, 5.0000E-01, O]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.35000 5.958796 5.958580 11.917376 0.000217
|
|
2 1.92520 3.275333 3.275331 6.550664 0.000002
|
|
3 1.21105 1.872327 1.872315 3.744642 0.000012
|
|
4 1.21105 1.872327 1.872315 3.744642 0.000012
|
|
5 1.21105 1.872327 1.872315 3.744642 0.000012
|
|
---------------------------------------------------------------------
|
|
Sum: 14.851111 14.850856 29.701967 0.000255
|
|
Total magnetization (from the atomic spheres): 0.000255
|
|
Total magnetization (exact up - dn): 0.000284
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 7.379195720407663
|
|
Compensation charge over fine fft grid = 7.379297763692069
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
-1.46092 0.30857 -1.65258 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.30857 0.16795 -1.51699 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-1.65258 -1.51699 15.91508 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.05623 0.00000 0.00000 0.07294 0.00000 0.00000 0.07830 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.05623 0.00000 0.00000 0.07294 0.00000 0.00000 0.07830 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -1.05623 0.00000 0.00000 0.07294 0.00000 0.00000 0.07830 ...
|
|
0.00000 0.00000 0.00000 0.07294 0.00000 0.00000 0.03952 0.00000 0.00000 -0.16659 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07294 0.00000 0.00000 0.03952 0.00000 0.00000 -0.16659 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.07294 0.00000 0.00000 0.03952 0.00000 0.00000 -0.16659 ...
|
|
0.00000 0.00000 0.00000 0.07830 0.00000 0.00000 -0.16659 0.00000 0.00000 2.30146 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07830 0.00000 0.00000 -0.16659 0.00000 0.00000 2.30146 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.07830 0.00000 0.00000 -0.16659 0.00000 0.00000 2.30146 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
-1.46092 0.30857 -1.65258 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.30857 0.16795 -1.51699 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-1.65258 -1.51699 15.91508 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.05623 0.00000 0.00000 0.07294 0.00000 0.00000 0.07830 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.05623 0.00000 0.00000 0.07294 0.00000 0.00000 0.07830 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -1.05623 0.00000 0.00000 0.07294 0.00000 0.00000 0.07830 ...
|
|
0.00000 0.00000 0.00000 0.07294 0.00000 0.00000 0.03952 0.00000 0.00000 -0.16659 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07294 0.00000 0.00000 0.03952 0.00000 0.00000 -0.16659 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.07294 0.00000 0.00000 0.03952 0.00000 0.00000 -0.16659 ...
|
|
0.00000 0.00000 0.00000 0.07830 0.00000 0.00000 -0.16659 0.00000 0.00000 2.30146 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07830 0.00000 0.00000 -0.16659 0.00000 0.00000 2.30146 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.07830 0.00000 0.00000 -0.16659 0.00000 0.00000 2.30146 ...
|
|
... only 12 components have been written...
|
|
Atom # 5 - Spin component 1
|
|
0.63674 1.07122 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 0.00000 ...
|
|
1.07122 1.79910 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00038 0.00000 ...
|
|
0.00000 0.00000 -0.27260 0.00000 0.00000 -0.30353 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.27491 0.00000 0.00000 -0.30676 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.27260 0.00000 0.00000 -0.30353 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.30353 0.00000 0.00000 -0.30224 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.30676 0.00000 0.00000 -0.30675 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.30353 0.00000 0.00000 -0.30224 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01517 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01537 0.00000 0.00000 ...
|
|
0.00026 0.00038 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01552 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01537 ...
|
|
... only 12 components have been written...
|
|
Atom # 5 - Spin component 2
|
|
0.63674 1.07122 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 0.00000 ...
|
|
1.07122 1.79910 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00038 0.00000 ...
|
|
0.00000 0.00000 -0.27260 0.00000 0.00000 -0.30353 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.27491 0.00000 0.00000 -0.30676 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.27260 0.00000 0.00000 -0.30353 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.30353 0.00000 0.00000 -0.30224 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.30676 0.00000 0.00000 -0.30675 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.30353 0.00000 0.00000 -0.30224 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01517 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01537 0.00000 0.00000 ...
|
|
0.00026 0.00038 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01552 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01537 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
1.00063 0.00053 0.00176 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00053 0.73961 0.00988 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00176 0.00988 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.99956 0.00000 0.00000 -0.01667 0.00000 0.00000 0.00391 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.99956 0.00000 0.00000 -0.01667 0.00000 0.00000 0.00391 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.99956 0.00000 0.00000 -0.01667 0.00000 0.00000 0.00391 ...
|
|
0.00000 0.00000 0.00000 -0.01667 0.00000 0.00000 1.07502 0.00000 0.00000 0.01708 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.01667 0.00000 0.00000 1.07502 0.00000 0.00000 0.01708 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.01667 0.00000 0.00000 1.07502 0.00000 0.00000 0.01708 ...
|
|
0.00000 0.00000 0.00000 0.00391 0.00000 0.00000 0.01708 0.00000 0.00000 0.00034 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00391 0.00000 0.00000 0.01708 0.00000 0.00000 0.00034 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00391 0.00000 0.00000 0.01708 0.00000 0.00000 0.00034 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
1.00063 0.00053 0.00176 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00053 0.73961 0.00988 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00176 0.00988 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.99956 0.00000 0.00000 -0.01667 0.00000 0.00000 0.00391 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.99956 0.00000 0.00000 -0.01667 0.00000 0.00000 0.00391 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.99956 0.00000 0.00000 -0.01667 0.00000 0.00000 0.00391 ...
|
|
0.00000 0.00000 0.00000 -0.01667 0.00000 0.00000 1.07502 0.00000 0.00000 0.01708 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.01667 0.00000 0.00000 1.07502 0.00000 0.00000 0.01708 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.01667 0.00000 0.00000 1.07502 0.00000 0.00000 0.01708 ...
|
|
0.00000 0.00000 0.00000 0.00391 0.00000 0.00000 0.01708 0.00000 0.00000 0.00034 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00391 0.00000 0.00000 0.01708 0.00000 0.00000 0.00034 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00391 0.00000 0.00000 0.01708 0.00000 0.00000 0.00034 ...
|
|
... only 12 components have been written...
|
|
Atom # 5 - Spin component 1
|
|
1.08307 -0.06201 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02108 0.00000 ...
|
|
-0.06201 0.00715 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00297 0.00000 ...
|
|
0.00000 0.00000 0.95601 0.00000 0.00000 -0.08421 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.09716 0.00000 0.00000 -0.15712 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.95601 0.00000 0.00000 -0.08421 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.08421 0.00000 0.00000 0.01287 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.15712 0.00000 0.00000 0.03007 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.08421 0.00000 0.00000 0.01287 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00150 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00626 0.00000 0.00000 ...
|
|
0.02108 0.00297 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02118 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00626 ...
|
|
... only 12 components have been written...
|
|
Atom # 5 - Spin component 2
|
|
1.08307 -0.06201 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02108 0.00000 ...
|
|
-0.06201 0.00715 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00297 0.00000 ...
|
|
0.00000 0.00000 0.95601 0.00000 0.00000 -0.08421 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.09716 0.00000 0.00000 -0.15712 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.95601 0.00000 0.00000 -0.08421 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.08421 0.00000 0.00000 0.01287 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.15712 0.00000 0.00000 0.03007 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.08421 0.00000 0.00000 0.01287 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00150 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00626 0.00000 0.00000 ...
|
|
0.02108 0.00297 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02118 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00626 ...
|
|
... only 12 components have been written...
|
|
|
|
"PAW+U" part of augmentation waves occupancies Rhoij:
|
|
Atom # 1 - L=2 ONLY - Spin component 1
|
|
0.32343 0.00000 0.00000 0.00000 0.00000 0.02548 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.32343 0.00000 0.00000 0.00000 0.00000 0.02548 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.31968 0.00000 0.00000 0.00000 0.00000 0.06725 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.32343 0.00000 0.00000 0.00000 0.00000 0.02548 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.31968 0.00000 0.00000 0.00000 0.00000 0.06725
|
|
0.02548 0.00000 0.00000 0.00000 0.00000 0.00474 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.02548 0.00000 0.00000 0.00000 0.00000 0.00474 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.06725 0.00000 0.00000 0.00000 0.00000 0.01684 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.02548 0.00000 0.00000 0.00000 0.00000 0.00474 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.06725 0.00000 0.00000 0.00000 0.00000 0.01684
|
|
Atom # 1 - L=2 ONLY - Spin component 2
|
|
0.32335 0.00000 0.00000 0.00000 0.00000 0.02549 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.32335 0.00000 0.00000 0.00000 0.00000 0.02549 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.31968 0.00000 0.00000 0.00000 0.00000 0.06725 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.32335 0.00000 0.00000 0.00000 0.00000 0.02549 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.31968 0.00000 0.00000 0.00000 0.00000 0.06725
|
|
0.02549 0.00000 0.00000 0.00000 0.00000 0.00474 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.02549 0.00000 0.00000 0.00000 0.00000 0.00474 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.06725 0.00000 0.00000 0.00000 0.00000 0.01684 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.02549 0.00000 0.00000 0.00000 0.00000 0.00474 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.06725 0.00000 0.00000 0.00000 0.00000 0.01684
|
|
|
|
---------- DFT+U DATA ---------------------------------------------------
|
|
|
|
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
|
|
|
|
(This is PAW atomic orbital occupations)
|
|
(For Wannier orbital occupations, refer to DFT+DMFT occupations above)
|
|
Atom 1. Occ. for lpawu and for spin 1 = 1.15956
|
|
Atom 1. Occ. for lpawu and for spin 2 = 1.15937
|
|
=> On atom 1, local Mag. for lpawu is -0.000188
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.23735 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.23735 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.22376 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.23735 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.22376
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.23729 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.23729 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.22376 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.23729 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.22376
|
|
|
|
|
|
|
|
|
|
+----------------------------------------------------------------------------+
|
|
| 2) lambda = 0.5000 |
|
|
| - Atom type 1 -> U = 0.0576 Ha J = 0.0139 Ha |
|
|
+----------------------------------------------------------------------------+
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 17, nstep: 1, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-07, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2 magn
|
|
(Edmft 2 0.00744554243)
|
|
ETOT 1 -151.99550726783 -1.52E+02 2.82E-05 5.22E-05 0.004
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.41691568E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.41691568E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.41691568E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
density residual= 5.220E-05 exceeds tolvrs= 1.000E-07
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 7.2605000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 7.2605000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 7.2605000, ]
|
|
lattice_lengths: [ 7.26050, 7.26050, 7.26050, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 3.8273624E+02
|
|
convergence: {deltae: -1.520E+02, res2: 5.220E-05, residm: 2.816E-05, diffor: 0.000E+00, }
|
|
etotal : -1.51995507E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.22031125E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 3.41691568E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 3.41691568E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 3.41691568E-04, ]
|
|
pressure_GPa: -1.0053E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, V]
|
|
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Sr]
|
|
- [ 5.0000E-01, 0.0000E+00, 0.0000E+00, O]
|
|
- [ 0.0000E+00, 5.0000E-01, 0.0000E+00, O]
|
|
- [ 0.0000E+00, 0.0000E+00, 5.0000E-01, O]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.35000 5.960516 5.957624 11.918140 0.002892
|
|
2 1.92520 3.275366 3.275351 6.550717 0.000015
|
|
3 1.21105 1.872322 1.872223 3.744545 0.000099
|
|
4 1.21105 1.872322 1.872223 3.744545 0.000099
|
|
5 1.21105 1.872322 1.872223 3.744545 0.000099
|
|
---------------------------------------------------------------------
|
|
Sum: 14.852848 14.849644 29.702492 0.003203
|
|
Total magnetization (from the atomic spheres): 0.003203
|
|
Total magnetization (exact up - dn): 0.003733
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 7.379096270975149
|
|
Compensation charge over fine fft grid = 7.380535637286087
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
-1.46101 0.30861 -1.65281 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.30861 0.16795 -1.51698 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-1.65281 -1.51698 15.91504 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.05634 0.00000 0.00000 0.07296 0.00000 0.00000 0.07825 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.05634 0.00000 0.00000 0.07296 0.00000 0.00000 0.07825 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -1.05634 0.00000 0.00000 0.07296 0.00000 0.00000 0.07825 ...
|
|
0.00000 0.00000 0.00000 0.07296 0.00000 0.00000 0.03952 0.00000 0.00000 -0.16658 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07296 0.00000 0.00000 0.03952 0.00000 0.00000 -0.16658 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.07296 0.00000 0.00000 0.03952 0.00000 0.00000 -0.16658 ...
|
|
0.00000 0.00000 0.00000 0.07825 0.00000 0.00000 -0.16658 0.00000 0.00000 2.30141 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07825 0.00000 0.00000 -0.16658 0.00000 0.00000 2.30141 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.07825 0.00000 0.00000 -0.16658 0.00000 0.00000 2.30141 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
-1.46101 0.30860 -1.65279 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.30860 0.16795 -1.51698 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-1.65279 -1.51698 15.91503 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.05633 0.00000 0.00000 0.07296 0.00000 0.00000 0.07825 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.05633 0.00000 0.00000 0.07296 0.00000 0.00000 0.07825 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -1.05633 0.00000 0.00000 0.07296 0.00000 0.00000 0.07825 ...
|
|
0.00000 0.00000 0.00000 0.07296 0.00000 0.00000 0.03952 0.00000 0.00000 -0.16658 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07296 0.00000 0.00000 0.03952 0.00000 0.00000 -0.16658 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.07296 0.00000 0.00000 0.03952 0.00000 0.00000 -0.16658 ...
|
|
0.00000 0.00000 0.00000 0.07825 0.00000 0.00000 -0.16658 0.00000 0.00000 2.30141 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07825 0.00000 0.00000 -0.16658 0.00000 0.00000 2.30141 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.07825 0.00000 0.00000 -0.16658 0.00000 0.00000 2.30141 ...
|
|
... only 12 components have been written...
|
|
Atom # 5 - Spin component 1
|
|
0.63674 1.07121 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 0.00000 ...
|
|
1.07121 1.79908 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00038 0.00000 ...
|
|
0.00000 0.00000 -0.27259 0.00000 0.00000 -0.30351 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.27490 0.00000 0.00000 -0.30674 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.27259 0.00000 0.00000 -0.30351 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.30351 0.00000 0.00000 -0.30221 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.30674 0.00000 0.00000 -0.30672 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.30351 0.00000 0.00000 -0.30221 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01517 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01537 0.00000 0.00000 ...
|
|
0.00026 0.00038 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01551 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01537 ...
|
|
... only 12 components have been written...
|
|
Atom # 5 - Spin component 2
|
|
0.63674 1.07121 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 0.00000 ...
|
|
1.07121 1.79908 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00038 0.00000 ...
|
|
0.00000 0.00000 -0.27259 0.00000 0.00000 -0.30351 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.27489 0.00000 0.00000 -0.30674 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.27259 0.00000 0.00000 -0.30351 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.30351 0.00000 0.00000 -0.30221 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.30674 0.00000 0.00000 -0.30672 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.30351 0.00000 0.00000 -0.30221 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01517 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01537 0.00000 0.00000 ...
|
|
0.00026 0.00038 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01551 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01537 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
1.00063 0.00053 0.00177 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00053 0.73966 0.00988 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00177 0.00988 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.99956 0.00000 0.00000 -0.01671 0.00000 0.00000 0.00391 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.99956 0.00000 0.00000 -0.01671 0.00000 0.00000 0.00391 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.99956 0.00000 0.00000 -0.01671 0.00000 0.00000 0.00391 ...
|
|
0.00000 0.00000 0.00000 -0.01671 0.00000 0.00000 1.07514 0.00000 0.00000 0.01707 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.01671 0.00000 0.00000 1.07514 0.00000 0.00000 0.01707 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.01671 0.00000 0.00000 1.07514 0.00000 0.00000 0.01707 ...
|
|
0.00000 0.00000 0.00000 0.00391 0.00000 0.00000 0.01707 0.00000 0.00000 0.00034 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00391 0.00000 0.00000 0.01707 0.00000 0.00000 0.00034 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00391 0.00000 0.00000 0.01707 0.00000 0.00000 0.00034 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
1.00063 0.00053 0.00177 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00053 0.73965 0.00988 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00177 0.00988 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.99956 0.00000 0.00000 -0.01671 0.00000 0.00000 0.00391 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.99956 0.00000 0.00000 -0.01671 0.00000 0.00000 0.00391 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.99956 0.00000 0.00000 -0.01671 0.00000 0.00000 0.00391 ...
|
|
0.00000 0.00000 0.00000 -0.01671 0.00000 0.00000 1.07514 0.00000 0.00000 0.01707 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.01671 0.00000 0.00000 1.07514 0.00000 0.00000 0.01707 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.01671 0.00000 0.00000 1.07514 0.00000 0.00000 0.01707 ...
|
|
0.00000 0.00000 0.00000 0.00391 0.00000 0.00000 0.01707 0.00000 0.00000 0.00034 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00391 0.00000 0.00000 0.01707 0.00000 0.00000 0.00034 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00391 0.00000 0.00000 0.01707 0.00000 0.00000 0.00034 ...
|
|
... only 12 components have been written...
|
|
Atom # 5 - Spin component 1
|
|
1.08312 -0.06203 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02109 0.00000 ...
|
|
-0.06203 0.00716 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00297 0.00000 ...
|
|
0.00000 0.00000 0.95610 0.00000 0.00000 -0.08422 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.09715 0.00000 0.00000 -0.15720 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.95610 0.00000 0.00000 -0.08422 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.08422 0.00000 0.00000 0.01289 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.15720 0.00000 0.00000 0.03009 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.08422 0.00000 0.00000 0.01289 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00150 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00625 0.00000 0.00000 ...
|
|
0.02109 0.00297 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02118 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00625 ...
|
|
... only 12 components have been written...
|
|
Atom # 5 - Spin component 2
|
|
1.08312 -0.06203 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02109 0.00000 ...
|
|
-0.06203 0.00716 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00297 0.00000 ...
|
|
0.00000 0.00000 0.95605 0.00000 0.00000 -0.08423 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.09714 0.00000 0.00000 -0.15720 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.95605 0.00000 0.00000 -0.08423 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.08423 0.00000 0.00000 0.01289 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.15720 0.00000 0.00000 0.03009 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.08423 0.00000 0.00000 0.01289 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00150 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00623 0.00000 0.00000 ...
|
|
0.02109 0.00297 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02118 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00623 ...
|
|
... only 12 components have been written...
|
|
|
|
"PAW+U" part of augmentation waves occupancies Rhoij:
|
|
Atom # 1 - L=2 ONLY - Spin component 1
|
|
0.32393 0.00000 0.00000 0.00000 0.00000 0.02532 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.32393 0.00000 0.00000 0.00000 0.00000 0.02532 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.31984 0.00000 0.00000 0.00000 0.00000 0.06725 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.32393 0.00000 0.00000 0.00000 0.00000 0.02532 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.31984 0.00000 0.00000 0.00000 0.00000 0.06725
|
|
0.02532 0.00000 0.00000 0.00000 0.00000 0.00475 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.02532 0.00000 0.00000 0.00000 0.00000 0.00475 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.06725 0.00000 0.00000 0.00000 0.00000 0.01683 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.02532 0.00000 0.00000 0.00000 0.00000 0.00475 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.06725 0.00000 0.00000 0.00000 0.00000 0.01683
|
|
Atom # 1 - L=2 ONLY - Spin component 2
|
|
0.32284 0.00000 0.00000 0.00000 0.00000 0.02534 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.32284 0.00000 0.00000 0.00000 0.00000 0.02534 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.31983 0.00000 0.00000 0.00000 0.00000 0.06725 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.32284 0.00000 0.00000 0.00000 0.00000 0.02534 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.31983 0.00000 0.00000 0.00000 0.00000 0.06725
|
|
0.02534 0.00000 0.00000 0.00000 0.00000 0.00475 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.02534 0.00000 0.00000 0.00000 0.00000 0.00475 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.06725 0.00000 0.00000 0.00000 0.00000 0.01683 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.02534 0.00000 0.00000 0.00000 0.00000 0.00475 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.06725 0.00000 0.00000 0.00000 0.00000 0.01683
|
|
|
|
---------- DFT+U DATA ---------------------------------------------------
|
|
|
|
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
|
|
|
|
(This is PAW atomic orbital occupations)
|
|
(For Wannier orbital occupations, refer to DFT+DMFT occupations above)
|
|
Atom 1. Occ. for lpawu and for spin 1 = 1.16106
|
|
Atom 1. Occ. for lpawu and for spin 2 = 1.15856
|
|
=> On atom 1, local Mag. for lpawu is -0.002496
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.23777 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.23777 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.22388 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.23777 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.22388
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.23694 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.23694 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.22387 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.23694 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.22387
|
|
|
|
|
|
|
|
|
|
+----------------------------------------------------------------------------+
|
|
| 3) lambda = 1.0000 |
|
|
| - Atom type 1 -> U = 0.1151 Ha J = 0.0279 Ha |
|
|
+----------------------------------------------------------------------------+
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 17, nstep: 1, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-07, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2 magn
|
|
(Edmft 3 0.01268336490)
|
|
ETOT 1 -151.98836482819 -1.52E+02 1.65E-05 5.47E-04 0.002
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.08205076E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.08205076E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.08205076E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
density residual= 5.470E-04 exceeds tolvrs= 1.000E-07
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 7.2605000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 7.2605000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 7.2605000, ]
|
|
lattice_lengths: [ 7.26050, 7.26050, 7.26050, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 3.8273624E+02
|
|
convergence: {deltae: -1.520E+02, res2: 5.470E-04, residm: 1.649E-05, diffor: 0.000E+00, }
|
|
etotal : -1.51988365E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.22427352E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 3.08205076E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 3.08205076E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 3.08205076E-04, ]
|
|
pressure_GPa: -9.0677E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, V]
|
|
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Sr]
|
|
- [ 5.0000E-01, 0.0000E+00, 0.0000E+00, O]
|
|
- [ 0.0000E+00, 5.0000E-01, 0.0000E+00, O]
|
|
- [ 0.0000E+00, 0.0000E+00, 5.0000E-01, O]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.35000 5.956797 5.954685 11.911481 0.002112
|
|
2 1.92520 3.275420 3.275424 6.550844 -0.000004
|
|
3 1.21105 1.873197 1.873219 3.746416 -0.000021
|
|
4 1.21105 1.873197 1.873219 3.746416 -0.000021
|
|
5 1.21105 1.873197 1.873219 3.746416 -0.000021
|
|
---------------------------------------------------------------------
|
|
Sum: 14.851808 14.849764 29.701573 0.002044
|
|
Total magnetization (from the atomic spheres): 0.002044
|
|
Total magnetization (exact up - dn): 0.002189
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 7.380334124001823
|
|
Compensation charge over fine fft grid = 7.379387737159986
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
-1.46057 0.30846 -1.65177 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.30846 0.16797 -1.51709 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-1.65177 -1.51709 15.91585 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.05585 0.00000 0.00000 0.07287 0.00000 0.00000 0.07850 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.05585 0.00000 0.00000 0.07287 0.00000 0.00000 0.07850 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -1.05585 0.00000 0.00000 0.07287 0.00000 0.00000 0.07850 ...
|
|
0.00000 0.00000 0.00000 0.07287 0.00000 0.00000 0.03953 0.00000 0.00000 -0.16662 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07287 0.00000 0.00000 0.03953 0.00000 0.00000 -0.16662 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.07287 0.00000 0.00000 0.03953 0.00000 0.00000 -0.16662 ...
|
|
0.00000 0.00000 0.00000 0.07850 0.00000 0.00000 -0.16662 0.00000 0.00000 2.30165 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07850 0.00000 0.00000 -0.16662 0.00000 0.00000 2.30165 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.07850 0.00000 0.00000 -0.16662 0.00000 0.00000 2.30165 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
-1.46050 0.30843 -1.65161 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.30843 0.16797 -1.51708 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-1.65161 -1.51708 15.91573 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.05577 0.00000 0.00000 0.07285 0.00000 0.00000 0.07853 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.05577 0.00000 0.00000 0.07285 0.00000 0.00000 0.07853 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -1.05577 0.00000 0.00000 0.07285 0.00000 0.00000 0.07853 ...
|
|
0.00000 0.00000 0.00000 0.07285 0.00000 0.00000 0.03953 0.00000 0.00000 -0.16662 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07285 0.00000 0.00000 0.03953 0.00000 0.00000 -0.16662 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.07285 0.00000 0.00000 0.03953 0.00000 0.00000 -0.16662 ...
|
|
0.00000 0.00000 0.00000 0.07853 0.00000 0.00000 -0.16662 0.00000 0.00000 2.30168 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07853 0.00000 0.00000 -0.16662 0.00000 0.00000 2.30168 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.07853 0.00000 0.00000 -0.16662 0.00000 0.00000 2.30168 ...
|
|
... only 12 components have been written...
|
|
Atom # 5 - Spin component 1
|
|
0.63675 1.07123 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 0.00000 ...
|
|
1.07123 1.79911 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00038 0.00000 ...
|
|
0.00000 0.00000 -0.27261 0.00000 0.00000 -0.30354 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.27492 0.00000 0.00000 -0.30677 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.27261 0.00000 0.00000 -0.30354 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.30354 0.00000 0.00000 -0.30226 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.30677 0.00000 0.00000 -0.30677 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.30354 0.00000 0.00000 -0.30226 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01517 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01537 0.00000 0.00000 ...
|
|
0.00026 0.00038 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01552 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01537 ...
|
|
... only 12 components have been written...
|
|
Atom # 5 - Spin component 2
|
|
0.63674 1.07122 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 0.00000 ...
|
|
1.07122 1.79911 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00038 0.00000 ...
|
|
0.00000 0.00000 -0.27260 0.00000 0.00000 -0.30353 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.27492 0.00000 0.00000 -0.30677 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.27260 0.00000 0.00000 -0.30353 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.30353 0.00000 0.00000 -0.30225 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.30677 0.00000 0.00000 -0.30677 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.30353 0.00000 0.00000 -0.30225 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01517 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01537 0.00000 0.00000 ...
|
|
0.00026 0.00038 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01552 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01537 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
1.00062 0.00054 0.00175 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00054 0.73960 0.00989 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00175 0.00989 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.99958 0.00000 0.00000 -0.01646 0.00000 0.00000 0.00387 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.99958 0.00000 0.00000 -0.01646 0.00000 0.00000 0.00387 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.99958 0.00000 0.00000 -0.01646 0.00000 0.00000 0.00387 ...
|
|
0.00000 0.00000 0.00000 -0.01646 0.00000 0.00000 1.07495 0.00000 0.00000 0.01709 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.01646 0.00000 0.00000 1.07495 0.00000 0.00000 0.01709 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.01646 0.00000 0.00000 1.07495 0.00000 0.00000 0.01709 ...
|
|
0.00000 0.00000 0.00000 0.00387 0.00000 0.00000 0.01709 0.00000 0.00000 0.00035 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00387 0.00000 0.00000 0.01709 0.00000 0.00000 0.00035 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00387 0.00000 0.00000 0.01709 0.00000 0.00000 0.00035 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
1.00062 0.00054 0.00175 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00054 0.73957 0.00989 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00175 0.00989 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.99958 0.00000 0.00000 -0.01645 0.00000 0.00000 0.00387 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.99958 0.00000 0.00000 -0.01645 0.00000 0.00000 0.00387 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.99958 0.00000 0.00000 -0.01645 0.00000 0.00000 0.00387 ...
|
|
0.00000 0.00000 0.00000 -0.01645 0.00000 0.00000 1.07490 0.00000 0.00000 0.01710 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.01645 0.00000 0.00000 1.07490 0.00000 0.00000 0.01710 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.01645 0.00000 0.00000 1.07490 0.00000 0.00000 0.01710 ...
|
|
0.00000 0.00000 0.00000 0.00387 0.00000 0.00000 0.01710 0.00000 0.00000 0.00035 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00387 0.00000 0.00000 0.01710 0.00000 0.00000 0.00035 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00387 0.00000 0.00000 0.01710 0.00000 0.00000 0.00035 ...
|
|
... only 12 components have been written...
|
|
Atom # 5 - Spin component 1
|
|
1.08308 -0.06200 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02119 0.00000 ...
|
|
-0.06200 0.00716 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00296 0.00000 ...
|
|
0.00000 0.00000 0.95637 0.00000 0.00000 -0.08410 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.09719 0.00000 0.00000 -0.15708 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.95637 0.00000 0.00000 -0.08410 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.08410 0.00000 0.00000 0.01290 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.15708 0.00000 0.00000 0.03005 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.08410 0.00000 0.00000 0.01290 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00150 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00618 0.00000 0.00000 ...
|
|
0.02119 0.00296 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02119 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00618 ...
|
|
... only 12 components have been written...
|
|
Atom # 5 - Spin component 2
|
|
1.08309 -0.06200 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02122 0.00000 ...
|
|
-0.06200 0.00716 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00296 0.00000 ...
|
|
0.00000 0.00000 0.95639 0.00000 0.00000 -0.08411 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.09722 0.00000 0.00000 -0.15707 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.95639 0.00000 0.00000 -0.08411 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.08411 0.00000 0.00000 0.01290 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.15707 0.00000 0.00000 0.03004 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.08411 0.00000 0.00000 0.01290 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00149 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00617 0.00000 0.00000 ...
|
|
0.02122 0.00296 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02119 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00617 ...
|
|
... only 12 components have been written...
|
|
|
|
"PAW+U" part of augmentation waves occupancies Rhoij:
|
|
Atom # 1 - L=2 ONLY - Spin component 1
|
|
0.32280 0.00000 0.00000 0.00000 0.00000 0.02504 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.32280 0.00000 0.00000 0.00000 0.00000 0.02504 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.31929 0.00000 0.00000 0.00000 0.00000 0.06729 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.32280 0.00000 0.00000 0.00000 0.00000 0.02504 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.31929 0.00000 0.00000 0.00000 0.00000 0.06729
|
|
0.02504 0.00000 0.00000 0.00000 0.00000 0.00479 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.02504 0.00000 0.00000 0.00000 0.00000 0.00479 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.06729 0.00000 0.00000 0.00000 0.00000 0.01687 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.02504 0.00000 0.00000 0.00000 0.00000 0.00479 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.06729 0.00000 0.00000 0.00000 0.00000 0.01687
|
|
Atom # 1 - L=2 ONLY - Spin component 2
|
|
0.32205 0.00000 0.00000 0.00000 0.00000 0.02506 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.32205 0.00000 0.00000 0.00000 0.00000 0.02506 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.31922 0.00000 0.00000 0.00000 0.00000 0.06730 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.32205 0.00000 0.00000 0.00000 0.00000 0.02506 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.31922 0.00000 0.00000 0.00000 0.00000 0.06730
|
|
0.02506 0.00000 0.00000 0.00000 0.00000 0.00479 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.02506 0.00000 0.00000 0.00000 0.00000 0.00479 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.06730 0.00000 0.00000 0.00000 0.00000 0.01687 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.02506 0.00000 0.00000 0.00000 0.00000 0.00479 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.06730 0.00000 0.00000 0.00000 0.00000 0.01687
|
|
|
|
---------- DFT+U DATA ---------------------------------------------------
|
|
|
|
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
|
|
|
|
(This is PAW atomic orbital occupations)
|
|
(For Wannier orbital occupations, refer to DFT+DMFT occupations above)
|
|
Atom 1. Occ. for lpawu and for spin 1 = 1.15788
|
|
Atom 1. Occ. for lpawu and for spin 2 = 1.15605
|
|
=> On atom 1, local Mag. for lpawu is -0.001824
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.23699 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.23699 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.22345 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.23699 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.22345
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.23642 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.23642 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.22340 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.23642 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.22340
|
|
|
|
|
|
|
|
|
|
+----------------------------------------------------------------------------+
|
|
| Calculation of entropy within the DMFT Framework |
|
|
| -kT*entropy is set to -1.22254482533709E-02 [Ha] |
|
|
+----------------------------------------------------------------------------+
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 73.462E-09; max= 16.489E-06
|
|
reduced coordinates (array xred) for 5 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.500000000000 0.500000000000 0.500000000000
|
|
0.500000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.500000000000 0.000000000000
|
|
0.000000000000 0.000000000000 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
|
|
3 0.000000000000 0.000000000000 0.000000000000
|
|
4 0.000000000000 0.000000000000 0.000000000000
|
|
5 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.92104556148385 1.92104556148385 1.92104556148385
|
|
3 1.92104556148385 0.00000000000000 0.00000000000000
|
|
4 0.00000000000000 1.92104556148385 0.00000000000000
|
|
5 0.00000000000000 0.00000000000000 1.92104556148385
|
|
length scales= 7.260500000000 7.260500000000 7.260500000000 bohr
|
|
= 3.842091122968 3.842091122968 3.842091122968 angstroms
|
|
prteigrs : about to open file t30o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.32243 Average Vxc (hartree)= -0.44651
|
|
Magnetization (Bohr magneton)= 2.18882128E-03
|
|
Total spin up = 2.05010942E+01 Total spin down = 2.04989054E+01
|
|
Eigenvalues (hartree) for nkpt= 10 k points, SPIN UP:
|
|
kpt# 1, nband= 23, wtk= 0.22222, kpt= -0.1667 -0.3333 0.0000 (reduced coord)
|
|
-2.07014 -1.12185 -1.12115 -1.12081 -0.93274 -0.39076 -0.34839 -0.34309
|
|
-0.27182 -0.26819 -0.25650 0.08963 0.11846 0.13294 0.13322 0.16097
|
|
0.17916 0.20332 0.20803 0.21323 0.31417 0.34705 0.34806
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 0.81092 0.01725 0.01608
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues (hartree) for nkpt= 10 k points, SPIN DOWN:
|
|
kpt# 1, nband= 23, wtk= 0.22222, kpt= -0.1667 -0.3333 0.0000 (reduced coord)
|
|
-2.07003 -1.12175 -1.12105 -1.12071 -0.93274 -0.39075 -0.34838 -0.34308
|
|
-0.27182 -0.26819 -0.25650 0.08965 0.11848 0.13296 0.13324 0.16100
|
|
0.17917 0.20333 0.20805 0.21324 0.31426 0.34714 0.34815
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 0.80844 0.01717 0.01605
|
|
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 : 3.81539016861068E+01
|
|
hartree : 3.21131624987249E+01
|
|
xc : -2.26131200402134E+01
|
|
Ewald energy : -1.14220316979058E+02
|
|
psp_core : 5.33810470792061E+00
|
|
local_psp : -1.07788612187115E+02
|
|
spherical_terms : 1.70360485115390E+01
|
|
internal : -1.51980831802095E+02
|
|
'-kT*entropy' : -1.22254482533709E-02
|
|
total_energy : -1.51993057250348E+02
|
|
total_energy_eV : -4.13594142489418E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 2, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -1.33903286239825E+01
|
|
Ewald energy : -1.14220316979058E+02
|
|
psp_core : 5.33810470792061E+00
|
|
xc_dc : -2.51344738329845E+01
|
|
spherical_terms : -4.57911797882270E+00
|
|
internal : -1.51986132706927E+02
|
|
'-kT*entropy' : -1.22254482533709E-02
|
|
total_energy_dc : -1.51998358155180E+02
|
|
total_energy_dc_eV : -4.13608566985037E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.08205076E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.08205076E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.08205076E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -9.0677E+00 GPa]
|
|
- sigma(1 1)= 9.06770488E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 9.06770488E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 9.06770488E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 7.2605000000E+00 7.2605000000E+00 7.2605000000E+00 Bohr
|
|
amu 5.09415000E+01 8.76200000E+01 1.59994000E+01
|
|
dmatpuopt 1
|
|
dmftbandf1 0
|
|
dmftbandf2 23
|
|
dmftbandi1 0
|
|
dmftbandi2 21
|
|
dmft_iter1 0
|
|
dmft_iter2 1
|
|
dmft_mxsf1 3.0000000000E-01
|
|
dmft_mxsf2 7.0000000000E-01
|
|
dmft_nwli1 0
|
|
dmft_nwli2 100000
|
|
dmft_nwlo1 0
|
|
dmft_nwlo2 100
|
|
dmft_occnd_imag1 1
|
|
dmft_occnd_imag2 0
|
|
dmft_rslf1 0
|
|
dmft_rslf2 1
|
|
ecut 1.60000000E+01 Hartree
|
|
etotal1 -1.5200383820E+02
|
|
etotal2 -1.5198836483E+02
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart2 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
|
|
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
|
|
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
|
|
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
|
|
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
|
|
- fftalg 512
|
|
getwfk -1
|
|
istwfk 0 0 0 0 0 0 0 0 1 1
|
|
ixc 7
|
|
jdtset 1 2
|
|
jpawu1 0.00000000E+00 0.00000000E+00 0.00000000E+00 Hartree
|
|
jpawu2 2.78682384E-02 0.00000000E+00 0.00000000E+00 Hartree
|
|
kpt -1.66666667E-01 -3.33333333E-01 0.00000000E+00
|
|
-1.66666667E-01 -1.66666667E-01 1.66666667E-01
|
|
-3.33333333E-01 5.00000000E-01 0.00000000E+00
|
|
-1.66666667E-01 5.00000000E-01 1.66666667E-01
|
|
-3.33333333E-01 -3.33333333E-01 1.66666667E-01
|
|
-1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 1.66666667E-01
|
|
-3.33333333E-01 5.00000000E-01 3.33333333E-01
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kptopt 4
|
|
kptrlatt 3 -3 3 -3 3 3 -3 -3 3
|
|
kptrlen 3.77266647E+01
|
|
lpawu 2 -1 -1
|
|
P mkmem 10
|
|
natom 5
|
|
nband 23
|
|
ndtset 2
|
|
ngfft 30 30 30
|
|
ngfftdg 36 36 36
|
|
nkpt 10
|
|
nspden 2
|
|
nsppol 2
|
|
nstep1 30
|
|
nstep2 1
|
|
nsym 48
|
|
ntypat 3
|
|
occ1 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.903328 0.001213 0.000923
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.587921 0.307011 0.307011
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.001271 0.000027 0.000005
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.205796 0.000021 0.000015
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
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 0.000551 0.000244 0.000030
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.999848 0.929140 0.929140
|
|
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
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|
1.000000 1.000000 0.000009 0.000009 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
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000005 0.000001 0.000001
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|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.999607 0.000023 0.000022
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
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
|
|
1.000000 1.000000 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
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|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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|
1.000000 1.000000 0.903328 0.001213 0.000923
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.587921 0.307011 0.307011
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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|
1.000000 1.000000 0.001271 0.000027 0.000005
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|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.205796 0.000021 0.000015
|
|
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
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000551 0.000244 0.000030
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
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 0.999848 0.929140 0.929140
|
|
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
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|
1.000000 1.000000 0.000009 0.000009 0.000000
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|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000005 0.000001 0.000001
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|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.999607 0.000023 0.000022
|
|
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
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 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 1.000000 0.810918 0.017251 0.016085
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.554057 0.363181 0.363181
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
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 0.017355 0.009892 0.008880
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.252490 0.009771 0.009337
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|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.014497 0.012682 0.010234
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.923890 0.850132 0.850132
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.009074 0.009074 0.007671
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.008815 0.007913 0.007730
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.917089 0.009563 0.009546
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.006720 0.006720 0.006720
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.808435 0.017172 0.016051
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.549821 0.358962 0.358962
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.017281 0.010052 0.009049
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.248768 0.009936 0.009502
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.014526 0.012771 0.010396
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.920955 0.847996 0.847996
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.009242 0.009242 0.007818
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.008983 0.008069 0.007883
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.914274 0.009722 0.009705
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.006840 0.006840 0.006840
|
|
occopt 3
|
|
optforces1 2
|
|
optforces2 0
|
|
pawecutdg 3.00000000E+01 Hartree
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 221
|
|
strten1 3.4037858578E-04 3.4037858578E-04 3.4037858578E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 3.0820507643E-04 3.0820507643E-04 3.0820507643E-04
|
|
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-07
|
|
tsmear 3.67490000E-03 Hartree
|
|
typat 1 2 3 3 3
|
|
upawu1 0.00000000E+00 0.00000000E+00 0.00000000E+00 Hartree
|
|
upawu2 1.15147886E-01 0.00000000E+00 0.00000000E+00 Hartree
|
|
usedmft1 0
|
|
usedmft2 1
|
|
usepawu1 1
|
|
usepawu2 10
|
|
useylm 1
|
|
wtk 0.22222 0.07407 0.11111 0.11111 0.22222 0.05556
|
|
0.05556 0.11111 0.02778 0.00926
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.9210455615E+00 1.9210455615E+00 1.9210455615E+00
|
|
1.9210455615E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 1.9210455615E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 1.9210455615E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
3.6302500000E+00 3.6302500000E+00 3.6302500000E+00
|
|
3.6302500000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 3.6302500000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 3.6302500000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 5.0000000000E-01 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
|
|
znucl 23.00000 38.00000 8.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] A self-consistent DFT + DMFT scheme in the projector augmented wave method:
|
|
- applications to cerium, Ce2O3 and Pu2O3 with the Hubbard I solver and comparison to DFT + U,
|
|
- B. Amadon, J. Phys.: Condens. Matter 24 075604 (2012).
|
|
- Comment : Describes the self-consistent implementation of DFT+DMFT in PAW
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2012
|
|
-
|
|
- [2] Plane-wave based electronic structure calculations for correlated materials.
|
|
- using dynamical mean-field theory and projected local orbitals,
|
|
- B. Amadon, F. Lechermann, A. Georges, F. Jollet, T.O. Wehling, A.I. Lichenstein,
|
|
- Phys. Rev. B 77, 205112 (2008).
|
|
- Comment: to be cited in case the computation of overlap operator for Wannier90 interface within PAW is used,
|
|
- i.e. prtwant=2 and usepaw=1. The paper describes also the DFT+DMFT implementation on Wannier functions
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2008
|
|
-
|
|
- [3] Gamma and beta cerium: DFT+U calculations of ground-state parameters.
|
|
- B. Amadon, F. Jollet and M. Torrent, Phys. Rev. B 77, 155104 (2008).
|
|
- Comment: DFT+U calculations, usepawu/=0. Strong suggestion to cite this paper.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2008a
|
|
-
|
|
- [4] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
|
|
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
|
|
- Comment: PAW calculations. Strong suggestion to cite this paper.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
|
|
-
|
|
- [5] The Abinit project: Impact, environment and recent developments.
|
|
- Computer Phys. Comm. 248, 107042 (2020).
|
|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
|
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
|
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
|
|
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
|
|
-
|
|
- [6] ABINIT: Overview, and focus on selected capabilities
|
|
- J. Chem. Phys. 152, 124102 (2020).
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- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
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- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
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- G.Brunin, D.Caliste, M.Cote,
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- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
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- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
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- A.Martin,
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- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
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- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
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- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
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- Comment: a global overview of ABINIT, with focus on selected capabilities .
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- Note that a version of this paper, that is not formatted for J. Chem. Phys
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- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
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- The licence allows the authors to put it on the Web.
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
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-
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- [7] Recent developments in the ABINIT software package.
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- Computer Phys. Comm. 205, 106 (2016).
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- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
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- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
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- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
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- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
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- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
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- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
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- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
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- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
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- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
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- B.Xu, A.Zhou, J.W.Zwanziger.
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- Comment: the fourth generic paper describing the ABINIT project.
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- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
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- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
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- The licence allows the authors to put it on the Web.
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
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-
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- Proc. 0 individual time (sec): cpu= 60.2 wall= 60.4
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================================================================================
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Calculation completed.
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.Delivered 63 WARNINGs and 5 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 60.2 wall= 60.4
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