mirror of https://github.com/abinit/abinit.git
2169 lines
144 KiB
Plaintext
2169 lines
144 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_t22/t22.abi
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- output file -> t22.abo
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- root for input files -> t22i
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- root for output files -> t22o
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DATASET 1 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 1.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 38
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lnmax = 10 mgfft = 27 mpssoang = 4 mqgrid = 3001
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natom = 2 nloc_mem = 2 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 2
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occopt = 1 xclevel = 1
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- mband = 20 mffmem = 1 mkmem = 2
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mpw = 655 nfft = 19683 nkpt = 2
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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 29.305 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.802 Mbytes ; DEN or POT disk file : 0.714 Mbytes.
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================================================================================
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DATASET 2 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 2.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 38
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lnmax = 10 mgfft = 27 mpssoang = 4 mqgrid = 3001
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natom = 2 nloc_mem = 2 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 2
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occopt = 7 xclevel = 1
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- mband = 20 mffmem = 1 mkmem = 2
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mpw = 655 nfft = 19683 nkpt = 2
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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 30.037 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.802 Mbytes ; DEN or POT disk file : 0.714 Mbytes.
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================================================================================
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DATASET 3 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 3.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 38
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lnmax = 10 mgfft = 27 mpssoang = 4 mqgrid = 3001
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natom = 2 nloc_mem = 2 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 2
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occopt = 7 xclevel = 1
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- mband = 20 mffmem = 1 mkmem = 2
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mpw = 655 nfft = 19683 nkpt = 2
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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 30.037 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.802 Mbytes ; DEN or POT disk file : 0.714 Mbytes.
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================================================================================
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DATASET 4 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 4.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 38
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lnmax = 10 mgfft = 27 mpssoang = 4 mqgrid = 3001
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natom = 2 nloc_mem = 2 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 2
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occopt = 7 xclevel = 1
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- mband = 20 mffmem = 1 mkmem = 2
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mpw = 655 nfft = 19683 nkpt = 2
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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 30.037 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.802 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 9.8000000000E+00 9.8000000000E+00 9.8000000000E+00 Bohr
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amu 1.51965000E+02 1.59994000E+01
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diemac 4.00000000E+00
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ecut 1.50000000E+01 Hartree
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- fftalg 512
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getwfk1 0
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getwfk2 -1
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getwfk3 -1
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getwfk4 -1
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ixc 7
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jdtset 1 2 3 4
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jpawu 2.20495952E-02 0.00000000E+00 Hartree
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kpt -2.50000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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kptrlatt 2 -2 2 -2 2 2 -2 -2 2
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kptrlen 1.96000000E+01
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lpawu 3 -1
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P mkmem 2
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natom 2
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nband1 20
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nband2 20
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nband3 20
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nband4 20
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ndtset 4
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ngfft 27 27 27
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ngfftdg 36 36 36
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nkpt 2
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nline1 6
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nline2 4
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nline3 4
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nline4 4
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nspden 2
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nsppol 2
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nstep1 35
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nstep2 3
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nstep3 3
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nstep4 3
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nsym 48
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ntypat 2
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occ1 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
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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 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000
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occ2 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
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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
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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 0.000000 0.000000 0.000000 0.000000 0.000000
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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 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000
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occ3 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 0.000000
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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 0.000000
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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 0.000000 0.000000
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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 0.000000 0.000000
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0.000000 0.000000
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occ4 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
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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
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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 0.000000 0.000000 0.000000 0.000000 0.000000
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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 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000
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occopt1 1
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occopt2 7
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occopt3 7
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occopt4 7
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pawecutdg 3.00000000E+01 Hartree
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pawxcdev 0
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rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
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5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
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5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
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shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
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spgroup 225
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spinat1 0.0000000000E+00 0.0000000000E+00 7.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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spinat2 0.0000000000E+00 0.0000000000E+00 7.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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spinat3 0.0000000000E+00 0.0000000000E+00 7.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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spinat4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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spinmagntarget1 7.00000000E+00
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spinmagntarget2 7.00000000E+00
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spinmagntarget3 -9.99900000E+01
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spinmagntarget4 7.00000000E+00
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symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
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-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
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0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
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-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
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0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
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1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
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-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
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0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
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1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
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0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
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1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
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0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
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-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
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1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
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0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
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-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
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0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
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1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
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0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
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-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
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tolvrs 1.00000000E-15
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tsmear 1.00000000E-03 Hartree
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typat 1 2
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upawu 2.75619940E-01 0.00000000E+00 Hartree
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usepawu 1
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useylm 1
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wtk 0.75000 0.25000
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xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.5929683221E+00 2.5929683221E+00 2.5929683221E+00
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xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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4.9000000000E+00 4.9000000000E+00 4.9000000000E+00
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xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
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znucl 63.00000 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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chkinp: Checking input parameters for consistency, jdtset= 3.
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chkinp: Checking input parameters for consistency, jdtset= 4.
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================================================================================
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== DATASET 1 ==================================================================
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- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
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--- !DatasetInfo
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iteration_state: {dtset: 1, }
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dimensions: {natom: 2, nkpt: 2, mband: 20, nsppol: 2, nspinor: 1, nspden: 2, mpw: 655, }
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cutoff_energies: {ecut: 15.0, pawecutdg: 30.0, }
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electrons: {nelect: 3.30000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-03, }
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meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
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...
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Exchange-correlation functional for the present dataset will be:
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LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
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Citation for XC functional:
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J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 0.0000000 4.9000000 4.9000000 G(1)= -0.1020408 0.1020408 0.1020408
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R(2)= 4.9000000 0.0000000 4.9000000 G(2)= 0.1020408 -0.1020408 0.1020408
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R(3)= 4.9000000 4.9000000 0.0000000 G(3)= 0.1020408 0.1020408 -0.1020408
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Unit cell volume ucvol= 2.3529800E+02 bohr^3
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Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
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Coarse grid specifications (used for wave-functions):
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
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ecut(hartree)= 15.000 => boxcut(ratio)= 2.15523
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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)= 2.10701
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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/Eu_GGA_27e_10p.pawps
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Eu_GGA_27e_10p.pawps
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- Paw atomic data for element Eu - Generated by atompaw v3.0.1 & AtomPAW2Abinit v3.3.1
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- 63.00000 27.00000 20110518 znucl, zion, pspdat
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7 11 3 0 889 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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Pseudopotential format is: paw5
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basis_size (lnmax)= 10 (lmn_size= 38), orbitals= 0 0 0 1 1 2 2 2 3 3
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Spheres core radius: rc_sph= 2.56938864
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5 radial meshes are used:
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- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 889 , AA= 0.17271E-03 BB= 0.10881E-01
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- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 884 , AA= 0.17271E-03 BB= 0.10881E-01
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- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 892 , AA= 0.17271E-03 BB= 0.10881E-01
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- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1008 , AA= 0.17271E-03 BB= 0.10881E-01
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- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size=1019 , AA= 0.17271E-03 BB= 0.10881E-01
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Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
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Radius for shape functions = sphere core radius
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Radial grid used for partial waves is grid 1
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Radial grid used for projectors is grid 2
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Radial grid used for (t)core density is grid 3
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Radial grid used for Vloc is grid 4
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Radial grid used for pseudo valence density is grid 5
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Compensation charge density is not 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/O_GGA-rc12_xc0.paw
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/O_GGA-rc12_xc0.paw
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- Paw atomic data for element O - Generated by atompaw v3.0.1 & AtomPAW2Abinit v3.3.1
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- 8.00000 6.00000 20110521 znucl, zion, pspdat
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7 11 1 0 556 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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Pseudopotential format is: paw5
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basis_size (lnmax)= 6 (lmn_size= 12), orbitals= 0 0 0 1 1 1
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Spheres core radius: rc_sph= 1.20123053
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5 radial meshes are used:
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- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 556 , AA= 0.15172E-02 BB= 0.12137E-01
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- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 551 , AA= 0.15172E-02 BB= 0.12137E-01
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- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 575 , AA= 0.15172E-02 BB= 0.12137E-01
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- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 725 , AA= 0.15172E-02 BB= 0.12137E-01
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- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size= 743 , AA= 0.15172E-02 BB= 0.12137E-01
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Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
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Radius for shape functions = sphere core radius
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Radial grid used for partial waves is grid 1
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Radial grid used for projectors is grid 2
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Radial grid used for (t)core density is grid 3
|
|
Radial grid used for Vloc is grid 4
|
|
Radial grid used for pseudo valence density is grid 5
|
|
Compensation charge density is not taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
3.13942036E+03 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 651.250 651.217
|
|
|
|
|
|
******************************************
|
|
DFT+U Method used: FLL
|
|
******************************************
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 17, nstep: 35, nline: 6, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-15, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -400.04966731623 -4.000E+02 6.102E-01 1.658E+03
|
|
ETOT 2 -400.23102590814 -1.814E-01 2.367E+00 2.453E+03
|
|
ETOT 3 -368.41022430221 3.182E+01 5.352E+00 9.076E+01
|
|
ETOT 4 -371.13002466967 -2.720E+00 6.442E-01 2.196E+02
|
|
ETOT 5 -371.15126505524 -2.124E-02 1.999E-01 9.573E+01
|
|
ETOT 6 -371.19644140304 -4.518E-02 2.378E-03 9.458E+01
|
|
ETOT 7 -371.20436212193 -7.921E-03 3.667E-05 9.770E+01
|
|
ETOT 8 -371.31278157148 -1.084E-01 2.843E-02 1.203E+02
|
|
ETOT 9 -371.36421213171 -5.143E-02 4.986E-04 1.595E+02
|
|
ETOT 10 -372.24097962258 -8.768E-01 1.109E-01 3.608E+02
|
|
ETOT 11 -371.88487873294 3.561E-01 6.069E-04 3.309E+02
|
|
ETOT 12 -371.01661220520 8.683E-01 2.316E-01 2.204E+01
|
|
ETOT 13 -371.22480339926 -2.082E-01 2.706E-01 7.969E+01
|
|
ETOT 14 -371.08113861164 1.437E-01 1.157E-01 1.460E+01
|
|
ETOT 15 -371.06167459839 1.946E-02 2.317E-02 2.392E+00
|
|
ETOT 16 -371.09266190513 -3.099E-02 2.066E-02 1.274E+01
|
|
ETOT 17 -371.09474465420 -2.083E-03 2.742E-02 1.316E+01
|
|
ETOT 18 -371.07919362626 1.555E-02 4.294E-03 9.847E+00
|
|
ETOT 19 -371.09038425361 -1.119E-02 4.860E-03 9.153E+00
|
|
ETOT 20 -371.19302445187 -1.026E-01 4.827E-02 1.708E+01
|
|
ETOT 21 -371.15314405685 3.988E-02 8.367E-03 9.306E+00
|
|
ETOT 22 -371.12223407673 3.091E-02 2.778E-02 4.627E+00
|
|
ETOT 23 -371.10285762050 1.938E-02 1.062E-02 2.366E+00
|
|
ETOT 24 -371.10697630695 -4.119E-03 5.293E-04 4.595E+00
|
|
ETOT 25 -371.10813954674 -1.163E-03 3.163E-03 1.168E+00
|
|
ETOT 26 -371.10159882529 6.541E-03 2.657E-03 2.060E-01
|
|
ETOT 27 -371.10248794486 -8.891E-04 1.070E-04 3.115E-01
|
|
ETOT 28 -371.10221342296 2.745E-04 1.315E-01 1.648E-01
|
|
ETOT 29 -371.10210073042 1.127E-04 2.408E-03 9.871E-02
|
|
ETOT 30 -371.10209283380 7.897E-06 4.595E-04 8.954E-02
|
|
ETOT 31 -371.10202046419 7.237E-05 6.191E-05 2.374E-02
|
|
ETOT 32 -371.10200512881 1.534E-05 3.977E-06 1.515E-03
|
|
ETOT 33 -371.10200636512 -1.236E-06 7.851E-07 6.652E-05
|
|
ETOT 34 -371.10200652747 -1.623E-07 1.630E-07 1.238E-05
|
|
ETOT 35 -371.10200654274 -1.527E-08 4.562E-08 2.109E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.64468356E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.64468356E-02 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.64468356E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 35 was not enough SCF cycles to converge;
|
|
density residual= 2.109E-06 exceeds tolvrs= 1.000E-15
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 4.9000000, 4.9000000, ]
|
|
- [ 4.9000000, 0.0000000, 4.9000000, ]
|
|
- [ 4.9000000, 4.9000000, 0.0000000, ]
|
|
lattice_lengths: [ 6.92965, 6.92965, 6.92965, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.3529800E+02
|
|
convergence: {deltae: -1.527E-08, res2: 2.109E-06, residm: 4.562E-08, diffor: null, }
|
|
etotal : -3.71102007E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.61121283E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.64468356E-02, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.64468356E-02, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.64468356E-02, ]
|
|
pressure_GPa: -4.8388E+02
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Eu]
|
|
- [ 5.0000E-01, 5.0000E-01, 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, ]
|
|
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 2.56939 15.866627 8.956022 24.822649 6.910605
|
|
2 1.20123 1.791272 1.853369 3.644641 -0.062098
|
|
---------------------------------------------------------------------
|
|
Sum: 17.657899 10.809391 28.467290 6.848508
|
|
Total magnetization (from the atomic spheres): 6.848508
|
|
Total magnetization (exact up - dn): 6.999996
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 14.319988813628267
|
|
Compensation charge over fine fft grid = 14.319957605171142
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
1.05652 -0.44581 -2.47470 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.44581 0.19344 -0.17184 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-2.47470 -0.17184 13.60719 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.16041 0.00000 0.00000 -0.18359 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.16041 0.00000 0.00000 -0.18359 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.16041 0.00000 0.00000 -0.18359 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.18359 0.00000 0.00000 7.95533 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.18359 0.00000 0.00000 7.95533 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.18359 0.00000 0.00000 7.95533 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4.80690 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4.80690 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4.80643 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
1.08059 -0.45440 -2.21209 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.45440 0.19621 -0.24828 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-2.21209 -0.24828 13.65829 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.19014 0.00000 0.00000 -0.32068 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.19014 0.00000 0.00000 -0.32068 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.19014 0.00000 0.00000 -0.32068 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.32068 0.00000 0.00000 8.28534 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.32068 0.00000 0.00000 8.28534 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.32068 0.00000 0.00000 8.28534 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4.62342 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4.62342 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4.62302 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Spin component 1
|
|
-0.02046 -0.05624 -0.00379 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.05624 -1.63459 0.00153 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00379 0.00153 0.26963 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.73683 0.00000 0.00000 1.98719 0.00000 0.00000 0.61413 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.73683 0.00000 0.00000 1.98719 0.00000 0.00000 0.61413 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.73683 0.00000 0.00000 1.98719 0.00000 0.00000 0.61413
|
|
0.00000 0.00000 0.00000 1.98719 0.00000 0.00000 -3.37109 0.00000 0.00000 -1.49276 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.98719 0.00000 0.00000 -3.37109 0.00000 0.00000 -1.49276 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 1.98719 0.00000 0.00000 -3.37109 0.00000 0.00000 -1.49276
|
|
0.00000 0.00000 0.00000 0.61413 0.00000 0.00000 -1.49276 0.00000 0.00000 -1.87253 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.61413 0.00000 0.00000 -1.49276 0.00000 0.00000 -1.87253 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.61413 0.00000 0.00000 -1.49276 0.00000 0.00000 -1.87253
|
|
Atom # 2 - Spin component 2
|
|
-0.02009 -0.05256 -0.00419 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.05256 -1.59860 -0.00262 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00419 -0.00262 0.27000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.73793 0.00000 0.00000 1.99182 0.00000 0.00000 0.61505 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.73793 0.00000 0.00000 1.99182 0.00000 0.00000 0.61505 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.73793 0.00000 0.00000 1.99182 0.00000 0.00000 0.61505
|
|
0.00000 0.00000 0.00000 1.99182 0.00000 0.00000 -3.39025 0.00000 0.00000 -1.49706 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.99182 0.00000 0.00000 -3.39025 0.00000 0.00000 -1.49706 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 1.99182 0.00000 0.00000 -3.39025 0.00000 0.00000 -1.49706
|
|
0.00000 0.00000 0.00000 0.61505 0.00000 0.00000 -1.49706 0.00000 0.00000 -1.87322 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.61505 0.00000 0.00000 -1.49706 0.00000 0.00000 -1.87322 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.61505 0.00000 0.00000 -1.49706 0.00000 0.00000 -1.87322
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
1.00481 0.00505 0.00501 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00505 0.21305 0.00183 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00501 0.00183 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.00490 0.00000 0.00000 -0.00465 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.00490 0.00000 0.00000 -0.00465 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 1.00490 0.00000 0.00000 -0.00465 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00465 0.00000 0.00000 0.00036 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00465 0.00000 0.00000 0.00036 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00465 0.00000 0.00000 0.00036 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99859 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99859 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99864 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
1.00742 0.04292 0.00104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.04292 0.18794 0.00227 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00104 0.00227 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.97729 0.00000 0.00000 0.00459 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.97729 0.00000 0.00000 0.00459 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.97729 0.00000 0.00000 0.00459 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00459 0.00000 0.00000 0.00029 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00459 0.00000 0.00000 0.00029 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00459 0.00000 0.00000 0.00029 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99859 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99859 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99864 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Spin component 1
|
|
0.85939 0.00300 0.01742 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00300 0.00192 0.00475 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.01742 0.00475 0.01197 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.75979 0.00000 0.00000 0.00454 0.00000 0.00000 0.03078 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.75979 0.00000 0.00000 0.00454 0.00000 0.00000 0.03078 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.75979 0.00000 0.00000 0.00454 0.00000 0.00000 0.03078
|
|
0.00000 0.00000 0.00000 0.00454 0.00000 0.00000 0.00006 0.00000 0.00000 0.00017 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00454 0.00000 0.00000 0.00006 0.00000 0.00000 0.00017 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00454 0.00000 0.00000 0.00006 0.00000 0.00000 0.00017
|
|
0.00000 0.00000 0.00000 0.03078 0.00000 0.00000 0.00017 0.00000 0.00000 0.00128 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.03078 0.00000 0.00000 0.00017 0.00000 0.00000 0.00128 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.03078 0.00000 0.00000 0.00017 0.00000 0.00000 0.00128
|
|
Atom # 2 - Spin component 2
|
|
0.81192 0.01174 0.03788 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.01174 0.00056 0.00142 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.03788 0.00142 0.00385 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.79207 0.00000 0.00000 0.00372 0.00000 0.00000 0.03248 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.79207 0.00000 0.00000 0.00372 0.00000 0.00000 0.03248 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.79207 0.00000 0.00000 0.00372 0.00000 0.00000 0.03248
|
|
0.00000 0.00000 0.00000 0.00372 0.00000 0.00000 0.00004 0.00000 0.00000 0.00014 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00372 0.00000 0.00000 0.00004 0.00000 0.00000 0.00014 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00372 0.00000 0.00000 0.00004 0.00000 0.00000 0.00014
|
|
0.00000 0.00000 0.00000 0.03248 0.00000 0.00000 0.00014 0.00000 0.00000 0.00134 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.03248 0.00000 0.00000 0.00014 0.00000 0.00000 0.00134 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.03248 0.00000 0.00000 0.00014 0.00000 0.00000 0.00134
|
|
|
|
"PAW+U" part of augmentation waves occupancies Rhoij:
|
|
Atom # 1 - L=3 ONLY - Spin component 1
|
|
1.03180 0.00000 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00488 0.00000 0.00014 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 1.02558 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00519 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00075 0.00000 1.03219 0.00000 0.00000 0.00000 0.00000 0.00014 0.00000 -0.00495 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.03122 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00477 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.03219 0.00000 0.00075 0.00000 0.00000 0.00000 0.00000 -0.00495 0.00000 -0.00014
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 1.03277 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00506 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00075 0.00000 1.03180 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00000 -0.00488
|
|
-0.00488 0.00000 0.00014 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 -0.00519 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00014 0.00000 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.00477 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00495 0.00000 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00506 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00014 0.00000 -0.00488 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
Atom # 1 - L=3 ONLY - Spin component 2
|
|
0.00056 0.00000 0.00025 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00025 0.00000 0.00043 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00075 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00043 0.00000 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00025 0.00000 0.00056 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00003
|
|
-0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000
|
|
|
|
---------- DFT+U DATA ---------------------------------------------------
|
|
|
|
====== For Atom 1, occupations for correlated orbitals. lpawu = 3
|
|
|
|
Atom 1. Occ. for lpawu and for spin 1 = 7.11732
|
|
Atom 1. Occ. for lpawu and for spin 2 = 0.00367
|
|
=> On atom 1, local Mag. for lpawu is -7.113648
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
1.01737 0.00000 -0.00092 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 1.01166 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00092 0.00000 1.01785 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.01666 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.01785 0.00000 0.00092
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 1.01856 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00092 0.00000 1.01737
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.00069 0.00000 0.00030 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00030 0.00000 0.00053 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00092 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00053 0.00000 -0.00030
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00030 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00030 0.00000 0.00069
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.951E-10; max= 45.621E-09
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.500000000000 0.500000000000 0.500000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 2.59296832209100 2.59296832209100 2.59296832209100
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 9.800000000000 9.800000000000 9.800000000000 bohr
|
|
= 5.185936644182 5.185936644182 5.185936644182 angstroms
|
|
prteigrs : about to open file t22o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.26112 Average Vxc (hartree)= -0.39947
|
|
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
|
|
kpt# 1, nband= 20, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-4.53594 -4.53395 -4.53259 -4.53104 -4.52809 -1.19596 -0.46448 -0.42720
|
|
-0.42028 -0.35868 0.10613 0.12706 0.13160 0.21673 0.22610 0.22777
|
|
0.23147 0.23550 0.24180 0.25037
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
|
|
kpt# 1, nband= 20, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-4.34109 -4.33909 -4.33770 -4.33616 -4.33328 -1.08379 -0.42830 -0.34749
|
|
-0.33712 -0.31727 0.11489 0.13288 0.13588 0.34215 0.43859 0.50406
|
|
0.52675 0.59240 0.59362 0.61438
|
|
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 : 3.44080784727443E+01
|
|
hartree : 6.47445970898706E+01
|
|
xc : -9.59687805095874E+00
|
|
Ewald energy : -1.96963925581001E+02
|
|
psp_core : 1.33423163662638E+01
|
|
local_psp : -1.70544956460460E+02
|
|
spherical_terms : -1.06491364872075E+02
|
|
total_energy : -3.71102133035616E+02
|
|
total_energy_eV : -1.00982025932969E+04
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 1, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -4.73145791808127E+01
|
|
Ewald energy : -1.96963925581001E+02
|
|
psp_core : 1.33423163662638E+01
|
|
xc_dc : -6.17650633077312E+01
|
|
spherical_terms : -7.84007548394631E+01
|
|
total_energy_dc : -3.71102006542744E+02
|
|
total_energy_dc_eV : -1.00981991512508E+04
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.64468356E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.64468356E-02 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.64468356E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -4.8388E+02 GPa]
|
|
- sigma(1 1)= 4.83882527E+02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 4.83882527E+02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 4.83882527E+02 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 2, nkpt: 2, mband: 20, nsppol: 2, nspinor: 1, nspden: 2, mpw: 655, }
|
|
cutoff_energies: {ecut: 15.0, pawecutdg: 30.0, }
|
|
electrons: {nelect: 3.30000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 4.9000000 4.9000000 G(1)= -0.1020408 0.1020408 0.1020408
|
|
R(2)= 4.9000000 0.0000000 4.9000000 G(2)= 0.1020408 -0.1020408 0.1020408
|
|
R(3)= 4.9000000 4.9000000 0.0000000 G(3)= 0.1020408 0.1020408 -0.1020408
|
|
Unit cell volume ucvol= 2.3529800E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 15.000 => boxcut(ratio)= 2.15523
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
|
|
ecut(hartree)= 30.000 => boxcut(ratio)= 2.10701
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t22o_DS1_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 651.250 651.217
|
|
|
|
|
|
******************************************
|
|
DFT+U Method used: FLL
|
|
******************************************
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 17, nstep: 3, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-15, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2 magn
|
|
ETOT 1 -371.10200656476 -3.71E+02 3.67E-09 2.62E-06 7.000
|
|
ETOT 2 -371.10200657306 -8.31E-09 1.41E-09 5.79E-06 7.000
|
|
ETOT 3 -371.10200655284 2.02E-08 3.37E-09 1.36E-08 7.000
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.64457926E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.64457926E-02 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.64457926E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 3 was not enough SCF cycles to converge;
|
|
density residual= 1.363E-08 exceeds tolvrs= 1.000E-15
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 4.9000000, 4.9000000, ]
|
|
- [ 4.9000000, 0.0000000, 4.9000000, ]
|
|
- [ 4.9000000, 4.9000000, 0.0000000, ]
|
|
lattice_lengths: [ 6.92965, 6.92965, 6.92965, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.3529800E+02
|
|
convergence: {deltae: 2.022E-08, res2: 1.363E-08, residm: 3.374E-09, diffor: null, }
|
|
etotal : -3.71102007E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.41105877E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.64457926E-02, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.64457926E-02, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.64457926E-02, ]
|
|
pressure_GPa: -4.8385E+02
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Eu]
|
|
- [ 5.0000E-01, 5.0000E-01, 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, ]
|
|
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 2.56939 15.866594 8.955994 24.822588 6.910600
|
|
2 1.20123 1.791248 1.853449 3.644697 -0.062200
|
|
---------------------------------------------------------------------
|
|
Sum: 17.657843 10.809443 28.467285 6.848400
|
|
Total magnetization (from the atomic spheres): 6.848400
|
|
Total magnetization (exact up - dn): 6.999996
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 14.319927278944933
|
|
Compensation charge over fine fft grid = 14.319918895500193
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
1.05652 -0.44581 -2.47467 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.44581 0.19344 -0.17185 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-2.47467 -0.17185 13.60718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.16041 0.00000 0.00000 -0.18360 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.16041 0.00000 0.00000 -0.18360 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.16041 0.00000 0.00000 -0.18360 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.18360 0.00000 0.00000 7.95535 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.18360 0.00000 0.00000 7.95535 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.18360 0.00000 0.00000 7.95535 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4.80688 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4.80688 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4.80642 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
1.08058 -0.45440 -2.21207 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.45440 0.19621 -0.24829 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-2.21207 -0.24829 13.65828 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.19014 0.00000 0.00000 -0.32068 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.19014 0.00000 0.00000 -0.32068 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.19014 0.00000 0.00000 -0.32068 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.32068 0.00000 0.00000 8.28536 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.32068 0.00000 0.00000 8.28536 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.32068 0.00000 0.00000 8.28536 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4.62340 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4.62340 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4.62299 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Spin component 1
|
|
-0.02046 -0.05622 -0.00379 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.05622 -1.63442 0.00150 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00379 0.00150 0.26964 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.73682 0.00000 0.00000 1.98717 0.00000 0.00000 0.61412 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.73682 0.00000 0.00000 1.98717 0.00000 0.00000 0.61412 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.73682 0.00000 0.00000 1.98717 0.00000 0.00000 0.61412
|
|
0.00000 0.00000 0.00000 1.98717 0.00000 0.00000 -3.37101 0.00000 0.00000 -1.49274 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.98717 0.00000 0.00000 -3.37101 0.00000 0.00000 -1.49274 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 1.98717 0.00000 0.00000 -3.37101 0.00000 0.00000 -1.49274
|
|
0.00000 0.00000 0.00000 0.61412 0.00000 0.00000 -1.49274 0.00000 0.00000 -1.87252 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.61412 0.00000 0.00000 -1.49274 0.00000 0.00000 -1.87252 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.61412 0.00000 0.00000 -1.49274 0.00000 0.00000 -1.87252
|
|
Atom # 2 - Spin component 2
|
|
-0.02009 -0.05253 -0.00420 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.05253 -1.59833 -0.00266 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00420 -0.00266 0.27000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.73793 0.00000 0.00000 1.99183 0.00000 0.00000 0.61505 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.73793 0.00000 0.00000 1.99183 0.00000 0.00000 0.61505 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.73793 0.00000 0.00000 1.99183 0.00000 0.00000 0.61505
|
|
0.00000 0.00000 0.00000 1.99183 0.00000 0.00000 -3.39030 0.00000 0.00000 -1.49706 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.99183 0.00000 0.00000 -3.39030 0.00000 0.00000 -1.49706 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 1.99183 0.00000 0.00000 -3.39030 0.00000 0.00000 -1.49706
|
|
0.00000 0.00000 0.00000 0.61505 0.00000 0.00000 -1.49706 0.00000 0.00000 -1.87322 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.61505 0.00000 0.00000 -1.49706 0.00000 0.00000 -1.87322 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.61505 0.00000 0.00000 -1.49706 0.00000 0.00000 -1.87322
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
1.00482 0.00507 0.00501 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00507 0.21305 0.00183 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00501 0.00183 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.00490 0.00000 0.00000 -0.00465 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.00490 0.00000 0.00000 -0.00465 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 1.00490 0.00000 0.00000 -0.00465 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00465 0.00000 0.00000 0.00036 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00465 0.00000 0.00000 0.00036 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00465 0.00000 0.00000 0.00036 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99859 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99859 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99864 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
1.00742 0.04293 0.00104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.04293 0.18790 0.00227 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00104 0.00227 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.97729 0.00000 0.00000 0.00459 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.97729 0.00000 0.00000 0.00459 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.97729 0.00000 0.00000 0.00459 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00459 0.00000 0.00000 0.00029 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00459 0.00000 0.00000 0.00029 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00459 0.00000 0.00000 0.00029 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99859 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99859 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99864 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Spin component 1
|
|
0.85948 0.00299 0.01740 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00299 0.00192 0.00475 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.01740 0.00475 0.01197 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.75978 0.00000 0.00000 0.00454 0.00000 0.00000 0.03078 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.75978 0.00000 0.00000 0.00454 0.00000 0.00000 0.03078 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.75978 0.00000 0.00000 0.00454 0.00000 0.00000 0.03078
|
|
0.00000 0.00000 0.00000 0.00454 0.00000 0.00000 0.00006 0.00000 0.00000 0.00017 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00454 0.00000 0.00000 0.00006 0.00000 0.00000 0.00017 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00454 0.00000 0.00000 0.00006 0.00000 0.00000 0.00017
|
|
0.00000 0.00000 0.00000 0.03078 0.00000 0.00000 0.00017 0.00000 0.00000 0.00128 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.03078 0.00000 0.00000 0.00017 0.00000 0.00000 0.00128 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.03078 0.00000 0.00000 0.00017 0.00000 0.00000 0.00128
|
|
Atom # 2 - Spin component 2
|
|
0.81184 0.01175 0.03790 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.01175 0.00056 0.00142 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.03790 0.00142 0.00385 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.79210 0.00000 0.00000 0.00372 0.00000 0.00000 0.03248 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.79210 0.00000 0.00000 0.00372 0.00000 0.00000 0.03248 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.79210 0.00000 0.00000 0.00372 0.00000 0.00000 0.03248
|
|
0.00000 0.00000 0.00000 0.00372 0.00000 0.00000 0.00004 0.00000 0.00000 0.00014 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00372 0.00000 0.00000 0.00004 0.00000 0.00000 0.00014 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00372 0.00000 0.00000 0.00004 0.00000 0.00000 0.00014
|
|
0.00000 0.00000 0.00000 0.03248 0.00000 0.00000 0.00014 0.00000 0.00000 0.00134 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.03248 0.00000 0.00000 0.00014 0.00000 0.00000 0.00134 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.03248 0.00000 0.00000 0.00014 0.00000 0.00000 0.00134
|
|
|
|
"PAW+U" part of augmentation waves occupancies Rhoij:
|
|
Atom # 1 - L=3 ONLY - Spin component 1
|
|
1.03180 0.00000 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00488 0.00000 0.00014 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 1.02556 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00519 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00075 0.00000 1.03218 0.00000 0.00000 0.00000 0.00000 0.00014 0.00000 -0.00495 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.03122 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00477 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.03218 0.00000 0.00075 0.00000 0.00000 0.00000 0.00000 -0.00495 0.00000 -0.00014
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 1.03277 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00506 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00075 0.00000 1.03180 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00000 -0.00488
|
|
-0.00488 0.00000 0.00014 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 -0.00519 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00014 0.00000 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.00477 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00495 0.00000 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00506 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00014 0.00000 -0.00488 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
Atom # 1 - L=3 ONLY - Spin component 2
|
|
0.00056 0.00000 0.00025 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00025 0.00000 0.00043 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00075 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00043 0.00000 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00025 0.00000 0.00056 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00003
|
|
-0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000
|
|
|
|
---------- DFT+U DATA ---------------------------------------------------
|
|
|
|
====== For Atom 1, occupations for correlated orbitals. lpawu = 3
|
|
|
|
Atom 1. Occ. for lpawu and for spin 1 = 7.11727
|
|
Atom 1. Occ. for lpawu and for spin 2 = 0.00367
|
|
=> On atom 1, local Mag. for lpawu is -7.113603
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
1.01737 0.00000 -0.00091 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 1.01164 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00091 0.00000 1.01784 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.01666 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.01784 0.00000 0.00091
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 1.01855 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00091 0.00000 1.01737
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.00069 0.00000 0.00030 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00030 0.00000 0.00053 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00092 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00053 0.00000 -0.00030
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00030 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00030 0.00000 0.00069
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 57.840E-11; max= 33.743E-10
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.500000000000 0.500000000000 0.500000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 2.59296832209100 2.59296832209100 2.59296832209100
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 9.800000000000 9.800000000000 9.800000000000 bohr
|
|
= 5.185936644182 5.185936644182 5.185936644182 angstroms
|
|
prteigrs : about to open file t22o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.14111 Average Vxc (hartree)= -0.39947
|
|
Magnetization (Bohr magneton)= 7.00000000E+00
|
|
Total spin up = 2.00000000E+01 Total spin down = 1.30000000E+01
|
|
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
|
|
kpt# 1, nband= 20, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-4.53593 -4.53393 -4.53257 -4.53103 -4.52808 -1.19595 -0.46448 -0.42719
|
|
-0.42028 -0.35868 0.10613 0.12706 0.13160 0.21676 0.22612 0.22777
|
|
0.23147 0.23551 0.24183 0.25039
|
|
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
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
|
|
kpt# 1, nband= 20, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-4.34107 -4.33907 -4.33768 -4.33614 -4.33326 -1.08378 -0.42832 -0.34749
|
|
-0.33711 -0.31727 0.11488 0.13287 0.13586 0.34216 0.43859 0.50406
|
|
0.52676 0.59241 0.59362 0.61439
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
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 : 3.44081870374877E+01
|
|
hartree : 6.47447541775274E+01
|
|
xc : -9.59693634334754E+00
|
|
Ewald energy : -1.96963925581001E+02
|
|
psp_core : 1.33423163662638E+01
|
|
local_psp : -1.70545233539039E+02
|
|
spherical_terms : -1.06491153894904E+02
|
|
internal : -3.71101991777013E+02
|
|
'-kT*entropy' : -5.68481868781662E-16
|
|
total_energy : -3.71101991777013E+02
|
|
total_energy_eV : -1.00981987494549E+04
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 2, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -4.73143279966995E+01
|
|
Ewald energy : -1.96963925581001E+02
|
|
psp_core : 1.33423163662638E+01
|
|
xc_dc : -6.17652017333810E+01
|
|
spherical_terms : -7.84008676080269E+01
|
|
internal : -3.71102006552845E+02
|
|
'-kT*entropy' : -5.68481868781662E-16
|
|
total_energy_dc : -3.71102006552845E+02
|
|
total_energy_dc_eV : -1.00981991515257E+04
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.64457926E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.64457926E-02 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.64457926E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -4.8385E+02 GPa]
|
|
- sigma(1 1)= 4.83851841E+02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 4.83851841E+02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 4.83851841E+02 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 2, nkpt: 2, mband: 20, nsppol: 2, nspinor: 1, nspden: 2, mpw: 655, }
|
|
cutoff_energies: {ecut: 15.0, pawecutdg: 30.0, }
|
|
electrons: {nelect: 3.30000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 4.9000000 4.9000000 G(1)= -0.1020408 0.1020408 0.1020408
|
|
R(2)= 4.9000000 0.0000000 4.9000000 G(2)= 0.1020408 -0.1020408 0.1020408
|
|
R(3)= 4.9000000 4.9000000 0.0000000 G(3)= 0.1020408 0.1020408 -0.1020408
|
|
Unit cell volume ucvol= 2.3529800E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 15.000 => boxcut(ratio)= 2.15523
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
|
|
ecut(hartree)= 30.000 => boxcut(ratio)= 2.10701
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t22o_DS2_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 651.250 651.217
|
|
|
|
|
|
******************************************
|
|
DFT+U Method used: FLL
|
|
******************************************
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 17, nstep: 3, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-15, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2 magn
|
|
ETOT 1 -371.10200655428 -3.71E+02 2.56E-11 1.98E-07 7.000
|
|
ETOT 2 -371.10200655443 -1.45E-10 3.91E-12 2.40E-07 7.000
|
|
ETOT 3 -371.10200655391 5.16E-10 3.02E-11 2.70E-09 7.000
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.64455491E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.64455491E-02 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.64455491E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 3 was not enough SCF cycles to converge;
|
|
density residual= 2.703E-09 exceeds tolvrs= 1.000E-15
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 3, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 4.9000000, 4.9000000, ]
|
|
- [ 4.9000000, 0.0000000, 4.9000000, ]
|
|
- [ 4.9000000, 4.9000000, 0.0000000, ]
|
|
lattice_lengths: [ 6.92965, 6.92965, 6.92965, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.3529800E+02
|
|
convergence: {deltae: 5.160E-10, res2: 2.703E-09, residm: 3.019E-11, diffor: null, }
|
|
etotal : -3.71102007E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.99981370E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.64455491E-02, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.64455491E-02, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.64455491E-02, ]
|
|
pressure_GPa: -4.8384E+02
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Eu]
|
|
- [ 5.0000E-01, 5.0000E-01, 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, ]
|
|
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 2.56939 15.866596 8.955992 24.822588 6.910604
|
|
2 1.20123 1.791225 1.853461 3.644686 -0.062236
|
|
---------------------------------------------------------------------
|
|
Sum: 17.657821 10.809453 28.467274 6.848368
|
|
Total magnetization (from the atomic spheres): 6.848368
|
|
Total magnetization (exact up - dn): 6.999996
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 14.319932451154115
|
|
Compensation charge over fine fft grid = 14.319909398466626
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
1.05652 -0.44581 -2.47468 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.44581 0.19344 -0.17185 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-2.47468 -0.17185 13.60718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.16041 0.00000 0.00000 -0.18360 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.16041 0.00000 0.00000 -0.18360 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.16041 0.00000 0.00000 -0.18360 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.18360 0.00000 0.00000 7.95535 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.18360 0.00000 0.00000 7.95535 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.18360 0.00000 0.00000 7.95535 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4.80688 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4.80688 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4.80642 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
1.08058 -0.45440 -2.21207 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.45440 0.19621 -0.24829 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-2.21207 -0.24829 13.65829 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.19014 0.00000 0.00000 -0.32068 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.19014 0.00000 0.00000 -0.32068 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.19014 0.00000 0.00000 -0.32068 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.32068 0.00000 0.00000 8.28536 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.32068 0.00000 0.00000 8.28536 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.32068 0.00000 0.00000 8.28536 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4.62340 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4.62340 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4.62299 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Spin component 1
|
|
-0.02046 -0.05623 -0.00379 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.05623 -1.63445 0.00150 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00379 0.00150 0.26964 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.73682 0.00000 0.00000 1.98717 0.00000 0.00000 0.61412 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.73682 0.00000 0.00000 1.98717 0.00000 0.00000 0.61412 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.73682 0.00000 0.00000 1.98717 0.00000 0.00000 0.61412
|
|
0.00000 0.00000 0.00000 1.98717 0.00000 0.00000 -3.37100 0.00000 0.00000 -1.49273 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.98717 0.00000 0.00000 -3.37100 0.00000 0.00000 -1.49273 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 1.98717 0.00000 0.00000 -3.37100 0.00000 0.00000 -1.49273
|
|
0.00000 0.00000 0.00000 0.61412 0.00000 0.00000 -1.49273 0.00000 0.00000 -1.87252 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.61412 0.00000 0.00000 -1.49273 0.00000 0.00000 -1.87252 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.61412 0.00000 0.00000 -1.49273 0.00000 0.00000 -1.87252
|
|
Atom # 2 - Spin component 2
|
|
-0.02009 -0.05253 -0.00420 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.05253 -1.59830 -0.00267 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00420 -0.00267 0.27000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.73793 0.00000 0.00000 1.99183 0.00000 0.00000 0.61505 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.73793 0.00000 0.00000 1.99183 0.00000 0.00000 0.61505 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.73793 0.00000 0.00000 1.99183 0.00000 0.00000 0.61505
|
|
0.00000 0.00000 0.00000 1.99183 0.00000 0.00000 -3.39031 0.00000 0.00000 -1.49706 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.99183 0.00000 0.00000 -3.39031 0.00000 0.00000 -1.49706 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 1.99183 0.00000 0.00000 -3.39031 0.00000 0.00000 -1.49706
|
|
0.00000 0.00000 0.00000 0.61505 0.00000 0.00000 -1.49706 0.00000 0.00000 -1.87322 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.61505 0.00000 0.00000 -1.49706 0.00000 0.00000 -1.87322 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.61505 0.00000 0.00000 -1.49706 0.00000 0.00000 -1.87322
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
1.00482 0.00506 0.00501 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00506 0.21305 0.00183 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00501 0.00183 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.00490 0.00000 0.00000 -0.00465 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.00490 0.00000 0.00000 -0.00465 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 1.00490 0.00000 0.00000 -0.00465 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00465 0.00000 0.00000 0.00036 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00465 0.00000 0.00000 0.00036 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00465 0.00000 0.00000 0.00036 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99859 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99859 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99864 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
1.00742 0.04292 0.00104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.04292 0.18788 0.00227 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00104 0.00227 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.97729 0.00000 0.00000 0.00459 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.97729 0.00000 0.00000 0.00459 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.97729 0.00000 0.00000 0.00459 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00459 0.00000 0.00000 0.00029 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00459 0.00000 0.00000 0.00029 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00459 0.00000 0.00000 0.00029 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99859 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99859 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99864 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Spin component 1
|
|
0.85939 0.00300 0.01742 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00300 0.00192 0.00475 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.01742 0.00475 0.01197 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.75977 0.00000 0.00000 0.00454 0.00000 0.00000 0.03078 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.75977 0.00000 0.00000 0.00454 0.00000 0.00000 0.03078 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.75977 0.00000 0.00000 0.00454 0.00000 0.00000 0.03078
|
|
0.00000 0.00000 0.00000 0.00454 0.00000 0.00000 0.00006 0.00000 0.00000 0.00017 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00454 0.00000 0.00000 0.00006 0.00000 0.00000 0.00017 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00454 0.00000 0.00000 0.00006 0.00000 0.00000 0.00017
|
|
0.00000 0.00000 0.00000 0.03078 0.00000 0.00000 0.00017 0.00000 0.00000 0.00128 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.03078 0.00000 0.00000 0.00017 0.00000 0.00000 0.00128 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.03078 0.00000 0.00000 0.00017 0.00000 0.00000 0.00128
|
|
Atom # 2 - Spin component 2
|
|
0.81180 0.01175 0.03790 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.01175 0.00056 0.00142 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.03790 0.00142 0.00385 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.79211 0.00000 0.00000 0.00371 0.00000 0.00000 0.03248 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.79211 0.00000 0.00000 0.00371 0.00000 0.00000 0.03248 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.79211 0.00000 0.00000 0.00371 0.00000 0.00000 0.03248
|
|
0.00000 0.00000 0.00000 0.00371 0.00000 0.00000 0.00004 0.00000 0.00000 0.00014 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00371 0.00000 0.00000 0.00004 0.00000 0.00000 0.00014 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00371 0.00000 0.00000 0.00004 0.00000 0.00000 0.00014
|
|
0.00000 0.00000 0.00000 0.03248 0.00000 0.00000 0.00014 0.00000 0.00000 0.00134 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.03248 0.00000 0.00000 0.00014 0.00000 0.00000 0.00134 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.03248 0.00000 0.00000 0.00014 0.00000 0.00000 0.00134
|
|
|
|
"PAW+U" part of augmentation waves occupancies Rhoij:
|
|
Atom # 1 - L=3 ONLY - Spin component 1
|
|
1.03179 0.00000 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00488 0.00000 0.00014 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 1.02555 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00519 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00075 0.00000 1.03218 0.00000 0.00000 0.00000 0.00000 0.00014 0.00000 -0.00495 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.03121 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00477 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.03218 0.00000 0.00075 0.00000 0.00000 0.00000 0.00000 -0.00495 0.00000 -0.00014
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 1.03276 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00506 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00075 0.00000 1.03179 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00000 -0.00488
|
|
-0.00488 0.00000 0.00014 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 -0.00519 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00014 0.00000 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.00477 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00495 0.00000 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00506 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00014 0.00000 -0.00488 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
Atom # 1 - L=3 ONLY - Spin component 2
|
|
0.00056 0.00000 0.00025 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00025 0.00000 0.00043 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00075 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00043 0.00000 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00025 0.00000 0.00056 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00003
|
|
-0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000
|
|
|
|
---------- DFT+U DATA ---------------------------------------------------
|
|
|
|
====== For Atom 1, occupations for correlated orbitals. lpawu = 3
|
|
|
|
Atom 1. Occ. for lpawu and for spin 1 = 7.11726
|
|
Atom 1. Occ. for lpawu and for spin 2 = 0.00367
|
|
=> On atom 1, local Mag. for lpawu is -7.113589
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
1.01737 0.00000 -0.00091 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 1.01163 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00091 0.00000 1.01784 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.01666 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.01784 0.00000 0.00091
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 1.01855 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00091 0.00000 1.01737
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.00069 0.00000 0.00030 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00030 0.00000 0.00053 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00092 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00053 0.00000 -0.00030
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00030 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00030 0.00000 0.00069
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 66.539E-13; max= 30.194E-12
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.500000000000 0.500000000000 0.500000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 2.59296832209100 2.59296832209100 2.59296832209100
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 9.800000000000 9.800000000000 9.800000000000 bohr
|
|
= 5.185936644182 5.185936644182 5.185936644182 angstroms
|
|
prteigrs : about to open file t22o_DS3_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.29998 Average Vxc (hartree)= -0.39947
|
|
Magnetization (Bohr magneton)= 7.00000000E+00
|
|
Total spin up = 2.00000000E+01 Total spin down = 1.30000000E+01
|
|
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
|
|
kpt# 1, nband= 20, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-4.53593 -4.53393 -4.53257 -4.53103 -4.52808 -1.19595 -0.46448 -0.42719
|
|
-0.42028 -0.35868 0.10613 0.12706 0.13160 0.21676 0.22612 0.22777
|
|
0.23147 0.23551 0.24183 0.25039
|
|
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
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
|
|
kpt# 1, nband= 20, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-4.34107 -4.33907 -4.33768 -4.33614 -4.33326 -1.08378 -0.42832 -0.34749
|
|
-0.33711 -0.31727 0.11488 0.13287 0.13586 0.34216 0.43859 0.50406
|
|
0.52676 0.59241 0.59362 0.61439
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 3, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.44081317710934E+01
|
|
hartree : 6.47447243436637E+01
|
|
xc : -9.59693112481020E+00
|
|
Ewald energy : -1.96963925581001E+02
|
|
psp_core : 1.33423163662638E+01
|
|
local_psp : -1.70545195891183E+02
|
|
spherical_terms : -1.06491133808685E+02
|
|
internal : -3.71102013924659E+02
|
|
'-kT*entropy' : -3.11545525828410E-18
|
|
total_energy : -3.71102013924659E+02
|
|
total_energy_eV : -1.00981993521230E+04
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 3, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -4.73143282160231E+01
|
|
Ewald energy : -1.96963925581001E+02
|
|
psp_core : 1.33423163662638E+01
|
|
xc_dc : -6.17651735012070E+01
|
|
spherical_terms : -7.84008956219448E+01
|
|
internal : -3.71102006553912E+02
|
|
'-kT*entropy' : -3.11545525828410E-18
|
|
total_energy_dc : -3.71102006553912E+02
|
|
total_energy_dc_eV : -1.00981991515547E+04
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.64455491E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.64455491E-02 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.64455491E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -4.8384E+02 GPa]
|
|
- sigma(1 1)= 4.83844677E+02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 4.83844677E+02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 4.83844677E+02 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 4 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 4, }
|
|
dimensions: {natom: 2, nkpt: 2, mband: 20, nsppol: 2, nspinor: 1, nspden: 2, mpw: 655, }
|
|
cutoff_energies: {ecut: 15.0, pawecutdg: 30.0, }
|
|
electrons: {nelect: 3.30000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 3.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 4.9000000 4.9000000 G(1)= -0.1020408 0.1020408 0.1020408
|
|
R(2)= 4.9000000 0.0000000 4.9000000 G(2)= 0.1020408 -0.1020408 0.1020408
|
|
R(3)= 4.9000000 4.9000000 0.0000000 G(3)= 0.1020408 0.1020408 -0.1020408
|
|
Unit cell volume ucvol= 2.3529800E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 15.000 => boxcut(ratio)= 2.15523
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
|
|
ecut(hartree)= 30.000 => boxcut(ratio)= 2.10701
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t22o_DS3_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 651.250 651.217
|
|
|
|
|
|
******************************************
|
|
DFT+U Method used: FLL
|
|
******************************************
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 17, nstep: 3, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-15, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2 magn
|
|
ETOT 1 -371.10200655395 -3.71E+02 1.03E-12 6.30E-09 7.000
|
|
ETOT 2 -371.10200655396 -6.31E-12 7.46E-13 4.00E-09 7.000
|
|
ETOT 3 -371.10200655394 2.52E-11 9.73E-12 2.27E-10 7.000
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.64455317E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.64455317E-02 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.64455317E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 3 was not enough SCF cycles to converge;
|
|
density residual= 2.271E-10 exceeds tolvrs= 1.000E-15
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 4, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 4.9000000, 4.9000000, ]
|
|
- [ 4.9000000, 0.0000000, 4.9000000, ]
|
|
- [ 4.9000000, 4.9000000, 0.0000000, ]
|
|
lattice_lengths: [ 6.92965, 6.92965, 6.92965, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.3529800E+02
|
|
convergence: {deltae: 2.524E-11, res2: 2.271E-10, residm: 9.732E-12, diffor: null, }
|
|
etotal : -3.71102007E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.41106875E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.64455317E-02, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.64455317E-02, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.64455317E-02, ]
|
|
pressure_GPa: -4.8384E+02
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Eu]
|
|
- [ 5.0000E-01, 5.0000E-01, 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, ]
|
|
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 2.56939 15.866596 8.955991 24.822587 6.910605
|
|
2 1.20123 1.791220 1.853462 3.644682 -0.062242
|
|
---------------------------------------------------------------------
|
|
Sum: 17.657816 10.809453 28.467269 6.848363
|
|
Total magnetization (from the atomic spheres): 6.848363
|
|
Total magnetization (exact up - dn): 6.999996
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 14.319934442096912
|
|
Compensation charge over fine fft grid = 14.319903968402549
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
1.05652 -0.44581 -2.47468 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.44581 0.19344 -0.17185 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-2.47468 -0.17185 13.60719 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.16041 0.00000 0.00000 -0.18360 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.16041 0.00000 0.00000 -0.18360 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.16041 0.00000 0.00000 -0.18360 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.18360 0.00000 0.00000 7.95535 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.18360 0.00000 0.00000 7.95535 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.18360 0.00000 0.00000 7.95535 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4.80688 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4.80688 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4.80642 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
1.08058 -0.45440 -2.21207 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.45440 0.19621 -0.24829 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-2.21207 -0.24829 13.65829 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.19014 0.00000 0.00000 -0.32068 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.19014 0.00000 0.00000 -0.32068 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.19014 0.00000 0.00000 -0.32068 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.32068 0.00000 0.00000 8.28536 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.32068 0.00000 0.00000 8.28536 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.32068 0.00000 0.00000 8.28536 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4.62340 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4.62340 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4.62299 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Spin component 1
|
|
-0.02046 -0.05623 -0.00379 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.05623 -1.63445 0.00150 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00379 0.00150 0.26964 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.73682 0.00000 0.00000 1.98717 0.00000 0.00000 0.61412 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.73682 0.00000 0.00000 1.98717 0.00000 0.00000 0.61412 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.73682 0.00000 0.00000 1.98717 0.00000 0.00000 0.61412
|
|
0.00000 0.00000 0.00000 1.98717 0.00000 0.00000 -3.37100 0.00000 0.00000 -1.49273 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.98717 0.00000 0.00000 -3.37100 0.00000 0.00000 -1.49273 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 1.98717 0.00000 0.00000 -3.37100 0.00000 0.00000 -1.49273
|
|
0.00000 0.00000 0.00000 0.61412 0.00000 0.00000 -1.49273 0.00000 0.00000 -1.87252 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.61412 0.00000 0.00000 -1.49273 0.00000 0.00000 -1.87252 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.61412 0.00000 0.00000 -1.49273 0.00000 0.00000 -1.87252
|
|
Atom # 2 - Spin component 2
|
|
-0.02009 -0.05253 -0.00420 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.05253 -1.59830 -0.00267 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00420 -0.00267 0.27000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.73793 0.00000 0.00000 1.99183 0.00000 0.00000 0.61505 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.73793 0.00000 0.00000 1.99183 0.00000 0.00000 0.61505 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.73793 0.00000 0.00000 1.99183 0.00000 0.00000 0.61505
|
|
0.00000 0.00000 0.00000 1.99183 0.00000 0.00000 -3.39031 0.00000 0.00000 -1.49706 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.99183 0.00000 0.00000 -3.39031 0.00000 0.00000 -1.49706 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 1.99183 0.00000 0.00000 -3.39031 0.00000 0.00000 -1.49706
|
|
0.00000 0.00000 0.00000 0.61505 0.00000 0.00000 -1.49706 0.00000 0.00000 -1.87322 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.61505 0.00000 0.00000 -1.49706 0.00000 0.00000 -1.87322 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.61505 0.00000 0.00000 -1.49706 0.00000 0.00000 -1.87322
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
1.00482 0.00506 0.00501 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00506 0.21305 0.00183 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00501 0.00183 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.00490 0.00000 0.00000 -0.00465 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.00490 0.00000 0.00000 -0.00465 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 1.00490 0.00000 0.00000 -0.00465 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00465 0.00000 0.00000 0.00036 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00465 0.00000 0.00000 0.00036 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00465 0.00000 0.00000 0.00036 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99859 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99859 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99864 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
1.00742 0.04292 0.00104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.04292 0.18788 0.00227 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00104 0.00227 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.97729 0.00000 0.00000 0.00459 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.97729 0.00000 0.00000 0.00459 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.97729 0.00000 0.00000 0.00459 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00459 0.00000 0.00000 0.00029 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00459 0.00000 0.00000 0.00029 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00459 0.00000 0.00000 0.00029 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99859 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99859 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99864 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Spin component 1
|
|
0.85941 0.00300 0.01741 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00300 0.00192 0.00475 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.01741 0.00475 0.01197 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.75977 0.00000 0.00000 0.00454 0.00000 0.00000 0.03078 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.75977 0.00000 0.00000 0.00454 0.00000 0.00000 0.03078 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.75977 0.00000 0.00000 0.00454 0.00000 0.00000 0.03078
|
|
0.00000 0.00000 0.00000 0.00454 0.00000 0.00000 0.00006 0.00000 0.00000 0.00017 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00454 0.00000 0.00000 0.00006 0.00000 0.00000 0.00017 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00454 0.00000 0.00000 0.00006 0.00000 0.00000 0.00017
|
|
0.00000 0.00000 0.00000 0.03078 0.00000 0.00000 0.00017 0.00000 0.00000 0.00128 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.03078 0.00000 0.00000 0.00017 0.00000 0.00000 0.00128 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.03078 0.00000 0.00000 0.00017 0.00000 0.00000 0.00128
|
|
Atom # 2 - Spin component 2
|
|
0.81181 0.01175 0.03790 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.01175 0.00056 0.00142 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.03790 0.00142 0.00385 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.79211 0.00000 0.00000 0.00371 0.00000 0.00000 0.03248 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.79211 0.00000 0.00000 0.00371 0.00000 0.00000 0.03248 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.79211 0.00000 0.00000 0.00371 0.00000 0.00000 0.03248
|
|
0.00000 0.00000 0.00000 0.00371 0.00000 0.00000 0.00004 0.00000 0.00000 0.00014 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00371 0.00000 0.00000 0.00004 0.00000 0.00000 0.00014 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00371 0.00000 0.00000 0.00004 0.00000 0.00000 0.00014
|
|
0.00000 0.00000 0.00000 0.03248 0.00000 0.00000 0.00014 0.00000 0.00000 0.00134 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.03248 0.00000 0.00000 0.00014 0.00000 0.00000 0.00134 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.03248 0.00000 0.00000 0.00014 0.00000 0.00000 0.00134
|
|
|
|
"PAW+U" part of augmentation waves occupancies Rhoij:
|
|
Atom # 1 - L=3 ONLY - Spin component 1
|
|
1.03179 0.00000 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00488 0.00000 0.00014 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 1.02555 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00519 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00075 0.00000 1.03218 0.00000 0.00000 0.00000 0.00000 0.00014 0.00000 -0.00495 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.03121 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00477 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.03218 0.00000 0.00075 0.00000 0.00000 0.00000 0.00000 -0.00495 0.00000 -0.00014
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 1.03276 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00506 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00075 0.00000 1.03179 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00000 -0.00488
|
|
-0.00488 0.00000 0.00014 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 -0.00519 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00014 0.00000 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.00477 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00495 0.00000 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00506 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00014 0.00000 -0.00488 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
Atom # 1 - L=3 ONLY - Spin component 2
|
|
0.00056 0.00000 0.00025 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00025 0.00000 0.00043 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00075 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00043 0.00000 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00025 0.00000 0.00056 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00003
|
|
-0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000
|
|
|
|
---------- DFT+U DATA ---------------------------------------------------
|
|
|
|
====== For Atom 1, occupations for correlated orbitals. lpawu = 3
|
|
|
|
Atom 1. Occ. for lpawu and for spin 1 = 7.11726
|
|
Atom 1. Occ. for lpawu and for spin 2 = 0.00367
|
|
=> On atom 1, local Mag. for lpawu is -7.113587
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
1.01737 0.00000 -0.00091 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 1.01163 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00091 0.00000 1.01784 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.01666 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.01784 0.00000 0.00091
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 1.01855 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00091 0.00000 1.01737
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.00069 0.00000 0.00030 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00030 0.00000 0.00053 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00092 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00053 0.00000 -0.00030
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00030 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00030 0.00000 0.00069
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 99.872E-14; max= 97.323E-13
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.500000000000 0.500000000000 0.500000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 2.59296832209100 2.59296832209100 2.59296832209100
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 9.800000000000 9.800000000000 9.800000000000 bohr
|
|
= 5.185936644182 5.185936644182 5.185936644182 angstroms
|
|
prteigrs : about to open file t22o_DS4_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.14111 Average Vxc (hartree)= -0.39947
|
|
Magnetization (Bohr magneton)= 7.00000000E+00
|
|
Total spin up = 2.00000000E+01 Total spin down = 1.30000000E+01
|
|
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
|
|
kpt# 1, nband= 20, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-4.53593 -4.53393 -4.53257 -4.53103 -4.52808 -1.19595 -0.46448 -0.42719
|
|
-0.42028 -0.35868 0.10613 0.12706 0.13160 0.21676 0.22613 0.22777
|
|
0.23147 0.23552 0.24183 0.25039
|
|
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
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
|
|
kpt# 1, nband= 20, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-4.34107 -4.33907 -4.33768 -4.33614 -4.33326 -1.08378 -0.42832 -0.34749
|
|
-0.33711 -0.31727 0.11488 0.13287 0.13585 0.34216 0.43859 0.50406
|
|
0.52676 0.59241 0.59362 0.61439
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 4, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.44081300561128E+01
|
|
hartree : 6.47447224924446E+01
|
|
xc : -9.59692957787426E+00
|
|
Ewald energy : -1.96963925581001E+02
|
|
psp_core : 1.33423163662638E+01
|
|
local_psp : -1.70545195457236E+02
|
|
spherical_terms : -1.06491123795612E+02
|
|
internal : -3.71102005496903E+02
|
|
'-kT*entropy' : -5.63499567846969E-16
|
|
total_energy : -3.71102005496903E+02
|
|
total_energy_eV : -1.00981991227920E+04
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 4, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -4.73143078177393E+01
|
|
Ewald energy : -1.96963925581001E+02
|
|
psp_core : 1.33423163662638E+01
|
|
xc_dc : -6.17651721192481E+01
|
|
spherical_terms : -7.84009174022109E+01
|
|
internal : -3.71102006553936E+02
|
|
'-kT*entropy' : -5.63499567846969E-16
|
|
total_energy_dc : -3.71102006553936E+02
|
|
total_energy_dc_eV : -1.00981991515554E+04
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.64455317E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.64455317E-02 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.64455317E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -4.8384E+02 GPa]
|
|
- sigma(1 1)= 4.83844165E+02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 4.83844165E+02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 4.83844165E+02 sigma(2 1)= 0.00000000E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 9.8000000000E+00 9.8000000000E+00 9.8000000000E+00 Bohr
|
|
amu 1.51965000E+02 1.59994000E+01
|
|
diemac 4.00000000E+00
|
|
ecut 1.50000000E+01 Hartree
|
|
etotal1 -3.7110200654E+02
|
|
etotal2 -3.7110200655E+02
|
|
etotal3 -3.7110200655E+02
|
|
etotal4 -3.7110200655E+02
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart3 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart4 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
- fftalg 512
|
|
getwfk1 0
|
|
getwfk2 -1
|
|
getwfk3 -1
|
|
getwfk4 -1
|
|
ixc 7
|
|
jdtset 1 2 3 4
|
|
jpawu 2.20495952E-02 0.00000000E+00 Hartree
|
|
kpt -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
|
|
kptrlen 1.96000000E+01
|
|
lpawu 3 -1
|
|
P mkmem 2
|
|
natom 2
|
|
nband1 20
|
|
nband2 20
|
|
nband3 20
|
|
nband4 20
|
|
ndtset 4
|
|
ngfft 27 27 27
|
|
ngfftdg 36 36 36
|
|
nkpt 2
|
|
nline1 6
|
|
nline2 4
|
|
nline3 4
|
|
nline4 4
|
|
nspden 2
|
|
nsppol 2
|
|
nstep1 35
|
|
nstep2 3
|
|
nstep3 3
|
|
nstep4 3
|
|
nsym 48
|
|
ntypat 2
|
|
occ1 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
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
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ3 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ4 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occopt1 1
|
|
occopt2 7
|
|
occopt3 7
|
|
occopt4 7
|
|
pawecutdg 3.00000000E+01 Hartree
|
|
pawxcdev 0
|
|
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 225
|
|
spinat1 0.0000000000E+00 0.0000000000E+00 7.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
spinat2 0.0000000000E+00 0.0000000000E+00 7.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
spinat3 0.0000000000E+00 0.0000000000E+00 7.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
spinat4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
spinmagntarget1 7.00000000E+00
|
|
spinmagntarget2 7.00000000E+00
|
|
spinmagntarget3 -9.99900000E+01
|
|
spinmagntarget4 7.00000000E+00
|
|
strten1 1.6446835586E-02 1.6446835586E-02 1.6446835586E-02
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 1.6445792583E-02 1.6445792583E-02 1.6445792583E-02
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten3 1.6445549060E-02 1.6445549060E-02 1.6445549060E-02
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten4 1.6445531681E-02 1.6445531681E-02 1.6445531681E-02
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
|
|
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
|
|
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
|
|
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
|
|
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
|
|
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
|
|
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
|
|
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
|
|
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
|
|
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
|
|
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
|
|
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
|
|
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
|
|
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
|
|
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
|
|
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
|
|
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
|
|
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
|
|
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
|
|
tolvrs 1.00000000E-15
|
|
tsmear 1.00000000E-03 Hartree
|
|
typat 1 2
|
|
upawu 2.75619940E-01 0.00000000E+00 Hartree
|
|
usepawu 1
|
|
useylm 1
|
|
wtk 0.75000 0.25000
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5929683221E+00 2.5929683221E+00 2.5929683221E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
4.9000000000E+00 4.9000000000E+00 4.9000000000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
znucl 63.00000 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] 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
|
|
-
|
|
- [2] 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
|
|
-
|
|
- [3] 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
|
|
-
|
|
- [4] ABINIT: Overview, and focus on selected capabilities
|
|
- J. Chem. Phys. 152, 124102 (2020).
|
|
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
|
|
- G.Brunin, D.Caliste, M.Cote,
|
|
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
|
|
- A.Martin,
|
|
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
|
|
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
|
|
- Comment: a global overview of ABINIT, with focus on selected capabilities .
|
|
- Note that a version of this paper, that is not formatted for J. Chem. Phys
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
|
|
-
|
|
- [5] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
|
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
|
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
|
- B.Xu, A.Zhou, J.W.Zwanziger.
|
|
- Comment: the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 21.6 wall= 21.7
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 102 WARNINGs and 5 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 21.6 wall= 21.7
|