mirror of https://github.com/abinit/abinit.git
3239 lines
185 KiB
Plaintext
3239 lines
185 KiB
Plaintext
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.Version 10.3.4.4 of ABINIT, released Nov 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 : Sun 26 Jan 2025.
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- ( at 09h47 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/baguetl_test-ylmgr/tests/TestBot_MPI1/tutorial_tlruj_1-tlruj_2-tlruj_3/tlruj_2.abi
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- output file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/baguetl_test-ylmgr/tests/TestBot_MPI1/tutorial_tlruj_1-tlruj_2-tlruj_3/tlruj_2.abo
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- root for input files -> tlruj_2i
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- root for output files -> tlruj_2.o
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- inpspheads : Reading pseudopotential header in XML form from
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- /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/baguetl_test-ylmgr/tests/Pspdir/Psdj_paw_pbe_std/Ni.xml
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- inpspheads : Reading pseudopotential header in XML form from
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- /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/baguetl_test-ylmgr/tests/Pspdir/Psdj_paw_pbe_std/Ni.xml
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- inpspheads : Reading pseudopotential header in XML form from
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- /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/baguetl_test-ylmgr/tests/Pspdir/Psdj_paw_pbe_std/O.xml
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DATASET 1 : space group R-3 m (#166); Bravais hR (rhombohedral)
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================================================================================
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Values of the parameters that define the memory need for DATASET 1.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
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lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
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natom = 4 nloc_mem = 2 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 12 n1xccc = 1 ntypat = 3
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occopt = 0 xclevel = 2
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- mband = 26 mffmem = 1 mkmem = 10
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mpw = 376 nfft = 27000 nkpt = 10
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 40 nfftf = 64000
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================================================================================
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P This job should need less than 41.508 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 2.985 Mbytes ; DEN or POT disk file : 0.979 Mbytes.
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================================================================================
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DATASET 2 : space group R-3 m (#166); Bravais hR (rhombohedral)
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================================================================================
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Values of the parameters that define the memory need for DATASET 2.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
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lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
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natom = 4 nloc_mem = 2 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 12 n1xccc = 1 ntypat = 3
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occopt = 0 xclevel = 2
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- mband = 26 mffmem = 1 mkmem = 10
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mpw = 376 nfft = 27000 nkpt = 10
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 40 nfftf = 64000
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================================================================================
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P This job should need less than 41.508 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 2.985 Mbytes ; DEN or POT disk file : 0.979 Mbytes.
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================================================================================
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DATASET 3 : space group R-3 m (#166); Bravais hR (rhombohedral)
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================================================================================
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Values of the parameters that define the memory need for DATASET 3.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
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lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
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natom = 4 nloc_mem = 2 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 12 n1xccc = 1 ntypat = 3
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occopt = 0 xclevel = 2
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- mband = 26 mffmem = 1 mkmem = 10
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mpw = 376 nfft = 27000 nkpt = 10
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 40 nfftf = 64000
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================================================================================
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P This job should need less than 41.508 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 2.985 Mbytes ; DEN or POT disk file : 0.979 Mbytes.
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================================================================================
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DATASET 4 : space group R-3 m (#166); Bravais hR (rhombohedral)
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================================================================================
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Values of the parameters that define the memory need for DATASET 4.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
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lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
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natom = 4 nloc_mem = 2 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 12 n1xccc = 1 ntypat = 3
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occopt = 0 xclevel = 2
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- mband = 26 mffmem = 1 mkmem = 10
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mpw = 376 nfft = 27000 nkpt = 10
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 40 nfftf = 64000
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================================================================================
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P This job should need less than 41.508 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 2.985 Mbytes ; DEN or POT disk file : 0.979 Mbytes.
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================================================================================
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DATASET 5 : space group R-3 m (#166); Bravais hR (rhombohedral)
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================================================================================
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Values of the parameters that define the memory need for DATASET 5.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
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lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
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natom = 4 nloc_mem = 2 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 12 n1xccc = 1 ntypat = 3
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occopt = 0 xclevel = 2
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- mband = 26 mffmem = 1 mkmem = 10
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mpw = 376 nfft = 27000 nkpt = 10
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 40 nfftf = 64000
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================================================================================
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P This job should need less than 41.508 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 2.985 Mbytes ; DEN or POT disk file : 0.979 Mbytes.
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================================================================================
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--------------------------------------------------------------------------------
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------------- Echo of variables that govern the present computation ------------
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--------------------------------------------------------------------------------
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-
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- outvars: echo of selected default values
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- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
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-
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- outvars: echo of global parameters not present in the input file
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- max_nthreads = 0
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-
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-outvars: echo values of preprocessed input variables --------
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acell 7.8800000000E+00 7.8800000000E+00 7.8800000000E+00 Bohr
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amu 5.86900000E+01 5.86900000E+01 1.59994000E+01
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atvshift1 -0.00551 -0.00551 -0.00551 -0.00551 -0.00551
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-0.00551 -0.00551 -0.00551 -0.00551 -0.00551
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0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000
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atvshift2 -0.00367 -0.00367 -0.00367 -0.00367 -0.00367
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-0.00367 -0.00367 -0.00367 -0.00367 -0.00367
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0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000
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atvshift3 -0.00184 -0.00184 -0.00184 -0.00184 -0.00184
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-0.00184 -0.00184 -0.00184 -0.00184 -0.00184
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0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000
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atvshift4 0.00184 0.00184 0.00184 0.00184 0.00184
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0.00184 0.00184 0.00184 0.00184 0.00184
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0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000
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atvshift5 0.00367 0.00367 0.00367 0.00367 0.00367
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0.00367 0.00367 0.00367 0.00367 0.00367
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0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000
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chkprim 0
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chksymbreak 0
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diemix 4.50000000E-01
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dmatpuopt 3
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ecut 1.00000000E+01 Hartree
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- fftalg 512
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ixc -101130
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jdtset 1 2 3 4 5
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kpt 1.25000000E-01 1.25000000E-01 1.25000000E-01
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3.75000000E-01 1.25000000E-01 1.25000000E-01
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-3.75000000E-01 1.25000000E-01 1.25000000E-01
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-1.25000000E-01 1.25000000E-01 1.25000000E-01
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3.75000000E-01 3.75000000E-01 1.25000000E-01
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-3.75000000E-01 3.75000000E-01 1.25000000E-01
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-1.25000000E-01 3.75000000E-01 1.25000000E-01
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-3.75000000E-01 -3.75000000E-01 1.25000000E-01
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3.75000000E-01 3.75000000E-01 3.75000000E-01
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-3.75000000E-01 3.75000000E-01 3.75000000E-01
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kptrlatt 4 0 0 0 4 0 0 0 4
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kptrlen 2.22880057E+01
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lpawu 2 2 1
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macro_uj 1
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P mkmem 10
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natom 4
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nband 26
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natvshift 5
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ndtset 5
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ngfft 30 30 30
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ngfftdg 40 40 40
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nkpt 10
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nspden 2
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nsppol 2
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nsym 12
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ntypat 3
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occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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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 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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0.000000 0.000000
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occopt 0
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pawecutdg 2.00000000E+01 Hartree
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pawujv1 -5.5123988097E-03 Hartree
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pawujv2 -3.6749325398E-03 Hartree
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pawujv3 -1.8374662699E-03 Hartree
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pawujv4 1.8374662699E-03 Hartree
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pawujv5 3.6749325398E-03 Hartree
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prtden 0
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prtebands 0
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prteig 0
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prtgsr 0
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prtwf 0
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rprim 5.0000000000E-01 5.0000000000E-01 1.0000000000E+00
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1.0000000000E+00 5.0000000000E-01 5.0000000000E-01
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5.0000000000E-01 1.0000000000E+00 5.0000000000E-01
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shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
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spgroup 166
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spinat 0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 -3.0000000000E+00
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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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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 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
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1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
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0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
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tolvrs 1.00000000E-09
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typat 1 2 3 3
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usepawu 1
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useylm 1
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wtk 0.03125 0.09375 0.09375 0.09375 0.09375 0.18750
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0.18750 0.09375 0.03125 0.09375
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xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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4.1699164037E+00 4.1699164037E+00 4.1699164037E+00
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2.0849582018E+00 2.0849582018E+00 2.0849582018E+00
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6.2548746055E+00 6.2548746055E+00 6.2548746055E+00
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xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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7.8800000000E+00 7.8800000000E+00 7.8800000000E+00
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3.9400000000E+00 3.9400000000E+00 3.9400000000E+00
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1.1820000000E+01 1.1820000000E+01 1.1820000000E+01
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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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2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
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7.5000000000E-01 7.5000000000E-01 7.5000000000E-01
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znucl 28.00000 28.00000 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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chkinp: Checking input parameters for consistency, jdtset= 5.
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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: 4, nkpt: 10, mband: 26, nsppol: 2, nspinor: 1, nspden: 2, mpw: 376, }
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cutoff_energies: {ecut: 10.0, pawecutdg: 20.0, }
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electrons: {nelect: 4.80000000E+01, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, }
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meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
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...
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mkfilename: getwfk from: ./tlruj_1.o_WFK
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 3.9400000 3.9400000 7.8800000 G(1)= -0.0634518 -0.0634518 0.1903553
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R(2)= 7.8800000 3.9400000 3.9400000 G(2)= 0.1903553 -0.0634518 -0.0634518
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R(3)= 3.9400000 7.8800000 3.9400000 G(3)= -0.0634518 0.1903553 -0.0634518
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Unit cell volume ucvol= 2.4465194E+02 bohr^3
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Angles (23,13,12)= 3.35573098E+01 3.35573098E+01 3.35573098E+01 degrees
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Coarse grid specifications (used for wave-functions):
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
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ecut(hartree)= 10.000 => boxcut(ratio)= 2.18911
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Fine grid specifications (used for densities):
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 40
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ecut(hartree)= 20.000 => boxcut(ratio)= 2.06006
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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/baguetl_test-ylmgr/tests/Pspdir/Psdj_paw_pbe_std/Ni.xml
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/baguetl_test-ylmgr/tests/Pspdir/Psdj_paw_pbe_std/Ni.xml
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- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/baguetl_test-ylmgr/tests/Pspdir/Psdj_paw_pbe_std/Ni.xml
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Pseudopotential format is: paw10
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basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
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Spheres core radius: rc_sph= 1.81432190
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1 radial meshes are used:
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- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1500 , AA= 0.29784E-03 BB= 0.83395E-02
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Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
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Radius for shape functions = 1.60094920
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mmax= 1500
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Radial grid used for partial waves is grid 1
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Radial grid used for projectors is grid 1
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Radial grid used for (t)core density is grid 1
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Radial grid used for Vloc is grid 1
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Radial grid used for pseudo valence density is grid 1
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Mesh size for Vloc has been set to 1333 to avoid numerical noise.
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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/baguetl_test-ylmgr/tests/Pspdir/Psdj_paw_pbe_std/Ni.xml
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/baguetl_test-ylmgr/tests/Pspdir/Psdj_paw_pbe_std/Ni.xml
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- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/baguetl_test-ylmgr/tests/Pspdir/Psdj_paw_pbe_std/Ni.xml
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Pseudopotential format is: paw10
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basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
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Spheres core radius: rc_sph= 1.81432190
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1 radial meshes are used:
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- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1500 , AA= 0.29784E-03 BB= 0.83395E-02
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Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
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Radius for shape functions = 1.60094920
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mmax= 1500
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Radial grid used for partial waves is grid 1
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Radial grid used for projectors is grid 1
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Radial grid used for (t)core density is grid 1
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Radial grid used for Vloc is grid 1
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Radial grid used for pseudo valence density is grid 1
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Mesh size for Vloc has been set to 1333 to avoid numerical noise.
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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 3 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/baguetl_test-ylmgr/tests/Pspdir/Psdj_paw_pbe_std/O.xml
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/baguetl_test-ylmgr/tests/Pspdir/Psdj_paw_pbe_std/O.xml
|
|
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/baguetl_test-ylmgr/tests/Pspdir/Psdj_paw_pbe_std/O.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 1.41465230
|
|
1 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.72565E-03 BB= 0.58052E-02
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 1.20231231
|
|
mmax= 2001
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 1
|
|
Radial grid used for (t)core density is grid 1
|
|
Radial grid used for Vloc is grid 1
|
|
Radial grid used for pseudo valence density is grid 1
|
|
Mesh size for Vloc has been set to 1762 to avoid numerical noise.
|
|
Compensation charge density is not taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
2.55203824E+03 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file ./tlruj_1.o_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 368.875 368.830
|
|
|
|
|
|
******************************************
|
|
DFT+U Method used: FLL
|
|
******************************************
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 17, nstep: 30, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-09, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -363.75876619050 -3.638E+02 1.102E-07 4.793E-01
|
|
ETOT 2 -363.76534980008 -6.584E-03 1.367E-06 1.057E+01
|
|
ETOT 3 -363.75845928174 6.891E-03 4.526E-04 2.860E-02
|
|
ETOT 4 -363.75846309245 -3.811E-06 1.401E-06 6.914E-04
|
|
ETOT 5 -363.75846322059 -1.281E-07 6.874E-07 3.264E-04
|
|
ETOT 6 -363.75846373294 -5.124E-07 1.876E-07 5.345E-04
|
|
ETOT 7 -363.75846369933 3.361E-08 5.981E-08 6.174E-05
|
|
ETOT 8 -363.75846382840 -1.291E-07 3.339E-08 2.851E-05
|
|
ETOT 9 -363.75846387180 -4.339E-08 1.489E-08 2.469E-05
|
|
ETOT 10 -363.75846394356 -7.176E-08 2.713E-08 1.216E-05
|
|
ETOT 11 -363.75846396989 -2.633E-08 6.301E-09 1.492E-06
|
|
ETOT 12 -363.75846397999 -1.010E-08 4.373E-09 4.494E-07
|
|
ETOT 13 -363.75846399065 -1.067E-08 1.511E-09 1.080E-07
|
|
ETOT 14 -363.75846399160 -9.419E-10 9.340E-10 1.567E-08
|
|
ETOT 15 -363.75846399193 -3.313E-10 2.789E-10 2.751E-09
|
|
ETOT 16 -363.75846399199 -6.145E-11 1.391E-10 1.580E-09
|
|
ETOT 17 -363.75846399200 -1.000E-11 4.821E-11 2.593E-09
|
|
ETOT 18 -363.75846399200 -7.958E-13 1.902E-11 3.907E-11
|
|
|
|
At SCF step 18 nres2 = 3.91E-11 < tolvrs= 1.00E-09 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.42483938E-01 sigma(3 2)= -4.85585375E-04
|
|
sigma(2 2)= 1.42483938E-01 sigma(3 1)= -4.85585375E-04
|
|
sigma(3 3)= 1.42483938E-01 sigma(2 1)= -4.85585375E-04
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 3.9400000, 3.9400000, 7.8800000, ]
|
|
- [ 7.8800000, 3.9400000, 3.9400000, ]
|
|
- [ 3.9400000, 7.8800000, 3.9400000, ]
|
|
lattice_lengths: [ 9.65099, 9.65099, 9.65099, ]
|
|
lattice_angles: [ 33.557, 33.557, 33.557, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.4465194E+02
|
|
convergence: {deltae: -7.958E-13, res2: 3.907E-11, residm: 1.902E-11, diffor: null, }
|
|
etotal : -3.63758464E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 4.06886672E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.42483938E-01, -4.85585375E-04, -4.85585375E-04, ]
|
|
- [ -4.85585375E-04, 1.42483938E-01, -4.85585375E-04, ]
|
|
- [ -4.85585375E-04, -4.85585375E-04, 1.42483938E-01, ]
|
|
pressure_GPa: -4.1920E+03
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
|
|
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Ni]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, O]
|
|
- [ 7.5000E-01, 7.5000E-01, 7.5000E-01, O]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, 2.71050543E-20, 2.71050543E-20, ]
|
|
- [ -0.00000000E+00, 2.71050543E-20, 2.71050543E-20, ]
|
|
- [ -3.84191316E-04, -3.84191316E-04, -3.84191316E-04, ]
|
|
- [ 3.84191316E-04, 3.84191316E-04, 3.84191316E-04, ]
|
|
force_length_stats: {min: 3.83323354E-20, max: 6.65438880E-04, mean: 3.32719440E-04, }
|
|
...
|
|
|
|
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 1.81432 8.027804 7.872077 15.899880 0.155727
|
|
2 1.81432 7.866218 8.022224 15.888442 -0.156007
|
|
3 1.41465 2.292181 2.291988 4.584169 0.000192
|
|
4 1.41465 2.292181 2.291988 4.584169 0.000192
|
|
---------------------------------------------------------------------
|
|
Sum: 20.478383 20.478278 40.956660 0.000105
|
|
Total magnetization (from the atomic spheres): 0.000105
|
|
Total magnetization (exact up - dn): -0.000000
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 12.721410689196560
|
|
Compensation charge over fine fft grid = 12.721698036664257
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
-2.32864 0.37495 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00170 -0.00170 0.00000 -0.00170 ...
|
|
0.37495 0.04455 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00034 0.00034 0.00000 0.00034 ...
|
|
0.00000 0.00000 -2.24018 -0.00125 -0.00125 0.82007 0.00076 0.00076 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00125 -2.24018 -0.00125 0.00076 0.82007 0.00076 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00125 -0.00125 -2.24018 0.00076 0.00076 0.82007 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.82007 0.00076 0.00076 0.37153 -0.00046 -0.00046 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00076 0.82007 0.00076 -0.00046 0.37153 -0.00046 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00076 0.00076 0.82007 -0.00046 -0.00046 0.37153 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00170 0.00034 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.91366 -0.00101 0.00093 -0.00101 ...
|
|
-0.00170 0.00034 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00101 -0.91366 -0.00047 -0.00101 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00093 -0.00047 -0.91493 -0.00047 ...
|
|
-0.00170 0.00034 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00101 -0.00101 -0.00047 -0.91366 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
-2.32487 0.37426 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00223 -0.00223 0.00000 -0.00223 ...
|
|
0.37426 0.04466 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00044 0.00044 0.00000 0.00044 ...
|
|
0.00000 0.00000 -2.23702 -0.00165 -0.00165 0.81830 0.00099 0.00099 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00165 -2.23702 -0.00165 0.00099 0.81830 0.00099 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00165 -0.00165 -2.23702 0.00099 0.00099 0.81830 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.81830 0.00099 0.00099 0.37258 -0.00060 -0.00060 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00099 0.81830 0.00099 -0.00060 0.37258 -0.00060 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00099 0.00099 0.81830 -0.00060 -0.00060 0.37258 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00223 0.00044 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.91093 -0.00114 0.00137 -0.00114 ...
|
|
-0.00223 0.00044 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00114 -0.91093 -0.00068 -0.00114 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00137 -0.00068 -0.91201 -0.00068 ...
|
|
-0.00223 0.00044 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00114 -0.00114 -0.00068 -0.91093 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 1
|
|
0.61343 -1.75573 0.00001 0.00001 0.00001 -0.00004 -0.00004 -0.00004
|
|
-1.75573 5.08565 -0.00002 -0.00002 -0.00002 0.00010 0.00010 0.00010
|
|
0.00001 -0.00002 -0.29408 -0.00002 -0.00002 0.88876 0.00011 0.00011
|
|
0.00001 -0.00002 -0.00002 -0.29408 -0.00002 0.00011 0.88876 0.00011
|
|
0.00001 -0.00002 -0.00002 -0.00002 -0.29408 0.00011 0.00011 0.88876
|
|
-0.00004 0.00010 0.88876 0.00011 0.00011 0.11666 -0.00056 -0.00056
|
|
-0.00004 0.00010 0.00011 0.88876 0.00011 -0.00056 0.11666 -0.00056
|
|
-0.00004 0.00010 0.00011 0.00011 0.88876 -0.00056 -0.00056 0.11666
|
|
Atom # 4 - Spin component 2
|
|
0.61343 -1.75572 -0.00002 -0.00002 -0.00002 0.00011 0.00011 0.00011
|
|
-1.75572 5.08562 0.00004 0.00004 0.00004 -0.00029 -0.00029 -0.00029
|
|
-0.00002 0.00004 -0.29407 -0.00002 -0.00002 0.88874 0.00011 0.00011
|
|
-0.00002 0.00004 -0.00002 -0.29407 -0.00002 0.00011 0.88874 0.00011
|
|
-0.00002 0.00004 -0.00002 -0.00002 -0.29407 0.00011 0.00011 0.88874
|
|
0.00011 -0.00029 0.88874 0.00011 0.00011 0.11677 -0.00057 -0.00057
|
|
0.00011 -0.00029 0.00011 0.88874 0.00011 -0.00057 0.11677 -0.00057
|
|
0.00011 -0.00029 0.00011 0.00011 0.88874 -0.00057 -0.00057 0.11677
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
0.97699 -0.16656 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00012 0.00000 -0.00012 ...
|
|
-0.16656 0.45536 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00320 -0.00320 0.00000 -0.00320 ...
|
|
0.00000 0.00000 1.06702 0.00002 0.00002 0.13588 0.00008 0.00008 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00002 1.06702 0.00002 0.00008 0.13588 0.00008 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00002 0.00002 1.06702 0.00008 0.00008 0.13588 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.13588 0.00008 0.00008 0.02463 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00008 0.13588 0.00008 0.00002 0.02463 0.00002 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00008 0.00008 0.13588 0.00002 0.00002 0.02463 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00012 -0.00320 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.15589 -0.02172 0.02663 -0.02172 ...
|
|
-0.00012 -0.00320 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02172 1.15589 -0.01331 -0.02172 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02663 -0.01331 1.06102 -0.01331 ...
|
|
-0.00012 -0.00320 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02172 -0.02172 -0.01331 1.15589 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.97691 -0.16711 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00014 0.00000 -0.00014 ...
|
|
-0.16711 0.45290 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00182 -0.00182 0.00000 -0.00182 ...
|
|
0.00000 0.00000 1.06700 0.00003 0.00003 0.13578 0.00012 0.00012 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00003 1.06700 0.00003 0.00012 0.13578 0.00012 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00003 0.00003 1.06700 0.00012 0.00012 0.13578 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.13578 0.00012 0.00012 0.02454 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00012 0.13578 0.00012 0.00003 0.02454 0.00003 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00012 0.00012 0.13578 0.00003 0.00003 0.02454 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00014 -0.00182 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.11188 -0.01376 0.00074 -0.01376 ...
|
|
-0.00014 -0.00182 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01376 1.11188 -0.00037 -0.01376 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00074 -0.00037 1.01378 -0.00037 ...
|
|
-0.00014 -0.00182 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01376 -0.01376 -0.00037 1.11188 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 1
|
|
1.01156 0.01395 -0.00082 -0.00082 -0.00082 0.00003 0.00003 0.00003
|
|
0.01395 0.00119 0.00015 0.00015 0.00015 0.00000 0.00000 0.00000
|
|
-0.00082 0.00015 1.06817 -0.00323 -0.00323 0.05050 -0.00033 -0.00033
|
|
-0.00082 0.00015 -0.00323 1.06817 -0.00323 -0.00033 0.05050 -0.00033
|
|
-0.00082 0.00015 -0.00323 -0.00323 1.06817 -0.00033 -0.00033 0.05050
|
|
0.00003 0.00000 0.05050 -0.00033 -0.00033 0.00287 -0.00001 -0.00001
|
|
0.00003 0.00000 -0.00033 0.05050 -0.00033 -0.00001 0.00287 -0.00001
|
|
0.00003 0.00000 -0.00033 -0.00033 0.05050 -0.00001 -0.00001 0.00287
|
|
Atom # 4 - Spin component 2
|
|
1.01152 0.01396 0.00053 0.00053 0.00053 -0.00003 -0.00003 -0.00003
|
|
0.01396 0.00119 -0.00007 -0.00007 -0.00007 0.00000 0.00000 0.00000
|
|
0.00053 -0.00007 1.06810 -0.00321 -0.00321 0.05050 -0.00033 -0.00033
|
|
0.00053 -0.00007 -0.00321 1.06810 -0.00321 -0.00033 0.05050 -0.00033
|
|
0.00053 -0.00007 -0.00321 -0.00321 1.06810 -0.00033 -0.00033 0.05050
|
|
-0.00003 0.00000 0.05050 -0.00033 -0.00033 0.00287 -0.00001 -0.00001
|
|
-0.00003 0.00000 -0.00033 0.05050 -0.00033 -0.00001 0.00287 -0.00001
|
|
-0.00003 0.00000 -0.00033 -0.00033 0.05050 -0.00001 -0.00001 0.00287
|
|
|
|
"PAW+U" part of augmentation waves occupancies Rhoij:
|
|
Atom # 1 - L=2 ONLY - Spin component 1
|
|
1.15589 -0.02172 0.02663 -0.02172 0.00000 0.42978 -0.00881 0.01034 -0.00881 0.00000
|
|
-0.02172 1.15589 -0.01331 -0.02172 0.02306 -0.00881 0.42978 -0.00517 -0.00881 0.00895
|
|
0.02663 -0.01331 1.06102 -0.01331 0.00000 0.01204 -0.00602 0.39247 -0.00602 0.00000
|
|
-0.02172 -0.02172 -0.01331 1.15589 -0.02306 -0.00881 -0.00881 -0.00517 0.42978 -0.00895
|
|
0.00000 0.02306 0.00000 -0.02306 1.06102 0.00000 0.01043 0.00000 -0.01043 0.39247
|
|
0.42978 -0.00881 0.01204 -0.00881 0.00000 0.16436 -0.00361 0.00473 -0.00361 0.00000
|
|
-0.00881 0.42978 -0.00602 -0.00881 0.01043 -0.00361 0.16436 -0.00236 -0.00361 0.00410
|
|
0.01034 -0.00517 0.39247 -0.00517 0.00000 0.00473 -0.00236 0.15215 -0.00236 0.00000
|
|
-0.00881 -0.00881 -0.00602 0.42978 -0.01043 -0.00361 -0.00361 -0.00236 0.16436 -0.00410
|
|
0.00000 0.00895 0.00000 -0.00895 0.39247 0.00000 0.00410 0.00000 -0.00410 0.15215
|
|
Atom # 1 - L=2 ONLY - Spin component 2
|
|
1.11188 -0.01376 0.00074 -0.01376 0.00000 0.40969 -0.00539 -0.00014 -0.00539 0.00000
|
|
-0.01376 1.11188 -0.00037 -0.01376 0.00064 -0.00539 0.40969 0.00007 -0.00539 -0.00012
|
|
0.00074 -0.00037 1.01378 -0.00037 0.00000 -0.00033 0.00017 0.37453 0.00017 0.00000
|
|
-0.01376 -0.01376 -0.00037 1.11188 -0.00064 -0.00539 -0.00539 0.00007 0.40969 0.00012
|
|
0.00000 0.00064 0.00000 -0.00064 1.01378 0.00000 -0.00029 0.00000 0.00029 0.37453
|
|
0.40969 -0.00539 -0.00033 -0.00539 0.00000 0.15518 -0.00214 -0.00026 -0.00214 0.00000
|
|
-0.00539 0.40969 0.00017 -0.00539 -0.00029 -0.00214 0.15518 0.00013 -0.00214 -0.00023
|
|
-0.00014 0.00007 0.37453 0.00007 0.00000 -0.00026 0.00013 0.14529 0.00013 0.00000
|
|
-0.00539 -0.00539 0.00017 0.40969 0.00029 -0.00214 -0.00214 0.00013 0.15518 0.00023
|
|
0.00000 -0.00012 0.00000 0.00012 0.37453 0.00000 -0.00023 0.00000 0.00023 0.14529
|
|
Atom # 2 - L=2 ONLY - Spin component 1
|
|
1.11007 -0.01371 0.00055 -0.01371 0.00000 0.40876 -0.00537 -0.00026 -0.00537 0.00000
|
|
-0.01371 1.11007 -0.00028 -0.01371 0.00048 -0.00537 0.40876 0.00013 -0.00537 -0.00022
|
|
0.00055 -0.00028 1.01105 -0.00028 0.00000 -0.00050 0.00025 0.37338 0.00025 0.00000
|
|
-0.01371 -0.01371 -0.00028 1.11007 -0.00048 -0.00537 -0.00537 0.00013 0.40876 0.00022
|
|
0.00000 0.00048 0.00000 -0.00048 1.01105 0.00000 -0.00043 0.00000 0.00043 0.37338
|
|
0.40876 -0.00537 -0.00050 -0.00537 0.00000 0.15474 -0.00213 -0.00034 -0.00213 0.00000
|
|
-0.00537 0.40876 0.00025 -0.00537 -0.00043 -0.00213 0.15474 0.00017 -0.00213 -0.00030
|
|
-0.00026 0.00013 0.37338 0.00013 0.00000 -0.00034 0.00017 0.14484 0.00017 0.00000
|
|
-0.00537 -0.00537 0.00025 0.40876 0.00043 -0.00213 -0.00213 0.00017 0.15474 0.00030
|
|
0.00000 -0.00022 0.00000 0.00022 0.37338 0.00000 -0.00030 0.00000 0.00030 0.14484
|
|
Atom # 2 - L=2 ONLY - Spin component 2
|
|
1.15432 -0.02174 0.02644 -0.02174 0.00000 0.42901 -0.00882 0.01022 -0.00882 0.00000
|
|
-0.02174 1.15432 -0.01322 -0.02174 0.02290 -0.00882 0.42901 -0.00511 -0.00882 0.00885
|
|
0.02644 -0.01322 1.05818 -0.01322 0.00000 0.01190 -0.00595 0.39128 -0.00595 0.00000
|
|
-0.02174 -0.02174 -0.01322 1.15432 -0.02290 -0.00882 -0.00882 -0.00511 0.42901 -0.00885
|
|
0.00000 0.02290 0.00000 -0.02290 1.05818 0.00000 0.01031 0.00000 -0.01031 0.39128
|
|
0.42901 -0.00882 0.01190 -0.00882 0.00000 0.16402 -0.00361 0.00466 -0.00361 0.00000
|
|
-0.00882 0.42901 -0.00595 -0.00882 0.01031 -0.00361 0.16402 -0.00233 -0.00361 0.00404
|
|
0.01022 -0.00511 0.39128 -0.00511 0.00000 0.00466 -0.00233 0.15168 -0.00233 0.00000
|
|
-0.00882 -0.00882 -0.00595 0.42901 -0.01031 -0.00361 -0.00361 -0.00233 0.16402 -0.00404
|
|
0.00000 0.00885 0.00000 -0.00885 0.39128 0.00000 0.00404 0.00000 -0.00404 0.15168
|
|
Atom # 3 - L=1 ONLY - Spin component 1
|
|
1.06817 -0.00323 -0.00323 0.05050 -0.00033 -0.00033
|
|
-0.00323 1.06817 -0.00323 -0.00033 0.05050 -0.00033
|
|
-0.00323 -0.00323 1.06817 -0.00033 -0.00033 0.05050
|
|
0.05050 -0.00033 -0.00033 0.00287 -0.00001 -0.00001
|
|
-0.00033 0.05050 -0.00033 -0.00001 0.00287 -0.00001
|
|
-0.00033 -0.00033 0.05050 -0.00001 -0.00001 0.00287
|
|
Atom # 3 - L=1 ONLY - Spin component 2
|
|
1.06810 -0.00321 -0.00321 0.05050 -0.00033 -0.00033
|
|
-0.00321 1.06810 -0.00321 -0.00033 0.05050 -0.00033
|
|
-0.00321 -0.00321 1.06810 -0.00033 -0.00033 0.05050
|
|
0.05050 -0.00033 -0.00033 0.00287 -0.00001 -0.00001
|
|
-0.00033 0.05050 -0.00033 -0.00001 0.00287 -0.00001
|
|
-0.00033 -0.00033 0.05050 -0.00001 -0.00001 0.00287
|
|
Atom # 4 - L=1 ONLY - Spin component 1
|
|
1.06817 -0.00323 -0.00323 0.05050 -0.00033 -0.00033
|
|
-0.00323 1.06817 -0.00323 -0.00033 0.05050 -0.00033
|
|
-0.00323 -0.00323 1.06817 -0.00033 -0.00033 0.05050
|
|
0.05050 -0.00033 -0.00033 0.00287 -0.00001 -0.00001
|
|
-0.00033 0.05050 -0.00033 -0.00001 0.00287 -0.00001
|
|
-0.00033 -0.00033 0.05050 -0.00001 -0.00001 0.00287
|
|
Atom # 4 - L=1 ONLY - Spin component 2
|
|
1.06810 -0.00321 -0.00321 0.05050 -0.00033 -0.00033
|
|
-0.00321 1.06810 -0.00321 -0.00033 0.05050 -0.00033
|
|
-0.00321 -0.00321 1.06810 -0.00033 -0.00033 0.05050
|
|
0.05050 -0.00033 -0.00033 0.00287 -0.00001 -0.00001
|
|
-0.00033 0.05050 -0.00033 -0.00001 0.00287 -0.00001
|
|
-0.00033 -0.00033 0.05050 -0.00001 -0.00001 0.00287
|
|
|
|
---------- DFT+U DATA ---------------------------------------------------
|
|
|
|
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
|
|
|
|
Atom 1. Occ. for lpawu and for spin 1 = 4.41365
|
|
Atom 1. Occ. for lpawu and for spin 2 = 4.23843
|
|
=> On atom 1, local Mag. for lpawu is -0.175220
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.91241 -0.01692 0.02063 -0.01692 0.00000
|
|
-0.01692 0.91241 -0.01032 -0.01692 0.01787
|
|
0.02063 -0.01032 0.83821 -0.01032 0.00000
|
|
-0.01692 -0.01692 -0.01032 0.91241 -0.01787
|
|
0.00000 0.01787 0.00000 -0.01787 0.83821
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.87878 -0.01078 0.00073 -0.01078 0.00000
|
|
-0.01078 0.87878 -0.00037 -0.01078 0.00064
|
|
0.00073 -0.00037 0.80104 -0.00037 0.00000
|
|
-0.01078 -0.01078 -0.00037 0.87878 -0.00064
|
|
0.00000 0.00064 0.00000 -0.00064 0.80104
|
|
|
|
|
|
====== For Atom 2, occupations for correlated orbitals. lpawu = 2
|
|
|
|
Atom 2. Occ. for lpawu and for spin 1 = 4.23015
|
|
Atom 2. Occ. for lpawu and for spin 2 = 4.40570
|
|
=> On atom 2, local Mag. for lpawu is 0.175555
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.87743 -0.01074 0.00061 -0.01074 0.00000
|
|
-0.01074 0.87743 -0.00031 -0.01074 0.00053
|
|
0.00061 -0.00031 0.79893 -0.00031 0.00000
|
|
-0.01074 -0.01074 -0.00031 0.87743 -0.00053
|
|
0.00000 0.00053 0.00000 -0.00053 0.79893
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.91123 -0.01694 0.02050 -0.01694 0.00000
|
|
-0.01694 0.91123 -0.01025 -0.01694 0.01775
|
|
0.02050 -0.01025 0.83601 -0.01025 0.00000
|
|
-0.01694 -0.01694 -0.01025 0.91123 -0.01775
|
|
0.00000 0.01775 0.00000 -0.01775 0.83601
|
|
|
|
|
|
====== For Atom 3, occupations for correlated orbitals. lpawu = 1
|
|
|
|
Atom 3. Occ. for lpawu and for spin 1 = 1.55460
|
|
Atom 3. Occ. for lpawu and for spin 2 = 1.55446
|
|
=> On atom 3, local Mag. for lpawu is -0.000140
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.51820 -0.00084 -0.00084
|
|
-0.00084 0.51820 -0.00084
|
|
-0.00084 -0.00084 0.51820
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.51815 -0.00082 -0.00082
|
|
-0.00082 0.51815 -0.00082
|
|
-0.00082 -0.00082 0.51815
|
|
|
|
|
|
====== For Atom 4, occupations for correlated orbitals. lpawu = 1
|
|
|
|
Atom 4. Occ. for lpawu and for spin 1 = 1.55460
|
|
Atom 4. Occ. for lpawu and for spin 2 = 1.55446
|
|
=> On atom 4, local Mag. for lpawu is -0.000140
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.51820 -0.00084 -0.00084
|
|
-0.00084 0.51820 -0.00084
|
|
-0.00084 -0.00084 0.51820
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.51815 -0.00082 -0.00082
|
|
-0.00082 0.51815 -0.00082
|
|
-0.00082 -0.00082 0.51815
|
|
|
|
|
|
|
|
|
|
---------- calculate U, (J) start ----------
|
|
|
|
All pawujat ok and equal to 1
|
|
macro_uj=1 and nspden=2: standard determination of Hubbard U-parameter
|
|
|
|
|
|
*********************************************************************
|
|
************************ Linear Response U ************************
|
|
|
|
Info printed for perturbed atom: 1
|
|
|
|
Perturbations Occupations
|
|
--------------- -----------------------------
|
|
alpha [eV] Unscreened Screened
|
|
--------------- -----------------------------
|
|
0.0000000000 8.6380182458 8.6380182458
|
|
-0.1500000000 8.6964981928 8.6520721998
|
|
|
|
Scalar response functions:
|
|
Chi0 [eV^-1]: -0.86637
|
|
Chi [eV^-1]: -0.09369
|
|
|
|
The scalar U from the two-point regression scheme is 9.51891 eV.
|
|
*********************************************************************
|
|
*********************************************************************
|
|
Note: For more reliable linear regressions of the response
|
|
matrices, it is advised that you have more than two points.
|
|
See the LRUJ protocol for more information.
|
|
|
|
|
|
URES ii nat r_max U(J)[eV] U_ASA[eV] U_inf[eV]
|
|
URES 1 1 0.00000 2.37973 1.91505 1.85249
|
|
URES 2 8 11.14400 8.34374 6.71448 6.49514
|
|
URES 3 27 12.45940 9.16681 7.37684 7.13586
|
|
URES 4 64 22.28800 9.37021 7.54052 7.29420
|
|
URES 5 125 24.28780 9.44276 7.59891 7.35068
|
|
URES 6 216 33.43200 9.47484 7.62472 7.37565
|
|
|
|
---------- calculate U, (J) end --------------
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.675E-14; max= 19.015E-12
|
|
reduced coordinates (array xred) for 4 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.500000000000 0.500000000000 0.500000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
0.750000000000 0.750000000000 0.750000000000
|
|
rms dE/dt= 4.2814E-03; max dE/dt= 6.0549E-03; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
3 0.006054855148 0.006054855148 0.006054855148
|
|
4 -0.006054855148 -0.006054855148 -0.006054855148
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 4.16991640368920 4.16991640368920 4.16991640368920
|
|
3 2.08495820184460 2.08495820184460 2.08495820184460
|
|
4 6.25487460553380 6.25487460553380 6.25487460553380
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
3 -0.00038419131650 -0.00038419131650 -0.00038419131650
|
|
4 0.00038419131650 0.00038419131650 0.00038419131650
|
|
frms,max,avg= 2.7166429E-04 3.8419132E-04 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
3 -0.01975591015497 -0.01975591015497 -0.01975591015497
|
|
4 0.01975591015497 0.01975591015497 0.01975591015497
|
|
frms,max,avg= 1.3969538E-02 1.9755910E-02 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.880000000000 7.880000000000 7.880000000000 bohr
|
|
= 4.169916403689 4.169916403689 4.169916403689 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.40689 Average Vxc (hartree)= -0.46897
|
|
Eigenvalues (hartree) for nkpt= 10 k points, SPIN UP:
|
|
kpt# 1, nband= 26, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
-4.13802 -4.13610 -2.36951 -2.33717 -2.33037 -2.33037 -2.30834 -2.30834
|
|
-0.40354 -0.35639 0.07010 0.21050 0.21050 0.22570 0.22570 0.25257
|
|
0.26128 0.26128 0.31826 0.31826 0.37388 0.38649 0.38649 0.39600
|
|
0.40070 0.43571
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues (hartree) for nkpt= 10 k points, SPIN DOWN:
|
|
kpt# 1, nband= 26, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
-4.14324 -4.13088 -2.37027 -2.33643 -2.33217 -2.33217 -2.30654 -2.30654
|
|
-0.40354 -0.35638 0.07009 0.21051 0.21051 0.22570 0.22570 0.25258
|
|
0.26129 0.26129 0.31825 0.31825 0.37396 0.38650 0.38650 0.39597
|
|
0.40063 0.43568
|
|
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 : 8.94961346948175E+01
|
|
hartree : 8.65906815447797E+01
|
|
xc : -2.18505986222759E+01
|
|
Ewald energy : -2.39331554544165E+02
|
|
psp_core : 1.04313020493122E+01
|
|
local_psp : -2.68648474203776E+02
|
|
spherical_terms : -2.03982622975596E+01
|
|
total_energy : -3.63710771378867E+02
|
|
total_energy_eV : -9.89707341400705E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 1, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -4.00263798502838E+01
|
|
Ewald energy : -2.39331554544165E+02
|
|
psp_core : 1.04313020493122E+01
|
|
xc_dc : -8.00302998800895E+01
|
|
spherical_terms : -1.48015317667723E+01
|
|
total_energy_dc : -3.63758463991999E+02
|
|
total_energy_dc_eV : -9.89837119601027E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.42483938E-01 sigma(3 2)= -4.85585375E-04
|
|
sigma(2 2)= 1.42483938E-01 sigma(3 1)= -4.85585375E-04
|
|
sigma(3 3)= 1.42483938E-01 sigma(2 1)= -4.85585375E-04
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -4.1920E+03 GPa]
|
|
- sigma(1 1)= 4.19202148E+03 sigma(3 2)= -1.42864126E+01
|
|
- sigma(2 2)= 4.19202148E+03 sigma(3 1)= -1.42864126E+01
|
|
- sigma(3 3)= 4.19202148E+03 sigma(2 1)= -1.42864126E+01
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 4, nkpt: 10, mband: 26, nsppol: 2, nspinor: 1, nspden: 2, mpw: 376, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: 20.0, }
|
|
electrons: {nelect: 4.80000000E+01, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename: getwfk from: ./tlruj_1.o_WFK
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 3.9400000 3.9400000 7.8800000 G(1)= -0.0634518 -0.0634518 0.1903553
|
|
R(2)= 7.8800000 3.9400000 3.9400000 G(2)= 0.1903553 -0.0634518 -0.0634518
|
|
R(3)= 3.9400000 7.8800000 3.9400000 G(3)= -0.0634518 0.1903553 -0.0634518
|
|
Unit cell volume ucvol= 2.4465194E+02 bohr^3
|
|
Angles (23,13,12)= 3.35573098E+01 3.35573098E+01 3.35573098E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.18911
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 40
|
|
ecut(hartree)= 20.000 => boxcut(ratio)= 2.06006
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file ./tlruj_1.o_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 368.875 368.830
|
|
|
|
|
|
******************************************
|
|
DFT+U Method used: FLL
|
|
******************************************
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 17, nstep: 30, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-09, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -363.74270119921 -3.637E+02 5.081E-08 1.911E-01
|
|
ETOT 2 -363.74528981786 -2.589E-03 5.358E-07 5.178E+00
|
|
ETOT 3 -363.74256595609 2.724E-03 1.722E-04 6.078E-03
|
|
ETOT 4 -363.74257000372 -4.048E-06 4.625E-07 1.327E-04
|
|
ETOT 5 -363.74257043000 -4.263E-07 2.689E-07 5.670E-04
|
|
ETOT 6 -363.74257028143 1.486E-07 1.144E-08 1.175E-04
|
|
ETOT 7 -363.74257030307 -2.164E-08 4.786E-09 4.089E-05
|
|
ETOT 8 -363.74257031228 -9.208E-09 1.397E-10 3.213E-05
|
|
ETOT 9 -363.74257033178 -1.950E-08 1.594E-09 1.635E-05
|
|
ETOT 10 -363.74257034028 -8.499E-09 1.391E-10 1.577E-05
|
|
ETOT 11 -363.74257035047 -1.019E-08 5.506E-09 1.591E-06
|
|
ETOT 12 -363.74257035664 -6.171E-09 3.843E-11 5.786E-07
|
|
ETOT 13 -363.74257036049 -3.845E-09 1.397E-10 1.316E-07
|
|
ETOT 14 -363.74257036259 -2.098E-09 6.484E-11 1.431E-08
|
|
ETOT 15 -363.74257036288 -2.916E-10 2.729E-11 1.282E-08
|
|
ETOT 16 -363.74257036294 -5.895E-11 1.121E-11 4.242E-09
|
|
ETOT 17 -363.74257036294 2.842E-13 1.076E-12 4.351E-10
|
|
|
|
At SCF step 17 nres2 = 4.35E-10 < tolvrs= 1.00E-09 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.42479676E-01 sigma(3 2)= -4.86299685E-04
|
|
sigma(2 2)= 1.42479676E-01 sigma(3 1)= -4.86299685E-04
|
|
sigma(3 3)= 1.42479676E-01 sigma(2 1)= -4.86299685E-04
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 3.9400000, 3.9400000, 7.8800000, ]
|
|
- [ 7.8800000, 3.9400000, 3.9400000, ]
|
|
- [ 3.9400000, 7.8800000, 3.9400000, ]
|
|
lattice_lengths: [ 9.65099, 9.65099, 9.65099, ]
|
|
lattice_angles: [ 33.557, 33.557, 33.557, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.4465194E+02
|
|
convergence: {deltae: 2.842E-13, res2: 4.351E-10, residm: 1.076E-12, diffor: null, }
|
|
etotal : -3.63742570E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 4.07284737E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.42479676E-01, -4.86299685E-04, -4.86299685E-04, ]
|
|
- [ -4.86299685E-04, 1.42479676E-01, -4.86299685E-04, ]
|
|
- [ -4.86299685E-04, -4.86299685E-04, 1.42479676E-01, ]
|
|
pressure_GPa: -4.1919E+03
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
|
|
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Ni]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, O]
|
|
- [ 7.5000E-01, 7.5000E-01, 7.5000E-01, O]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -2.57270041E-04, -2.57270041E-04, -2.57270041E-04, ]
|
|
- [ 2.57270041E-04, 2.57270041E-04, 2.57270041E-04, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 4.45604782E-04, mean: 2.22802391E-04, }
|
|
...
|
|
|
|
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 1.81432 8.026377 7.870255 15.896632 0.156122
|
|
2 1.81432 7.866323 8.022678 15.889001 -0.156355
|
|
3 1.41465 2.292227 2.292090 4.584317 0.000137
|
|
4 1.41465 2.292227 2.292090 4.584317 0.000137
|
|
---------------------------------------------------------------------
|
|
Sum: 20.477154 20.477113 40.954267 0.000041
|
|
Total magnetization (from the atomic spheres): 0.000041
|
|
Total magnetization (exact up - dn): -0.000000
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 12.720567589249926
|
|
Compensation charge over fine fft grid = 12.720854498173651
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
-2.32959 0.37520 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00170 -0.00170 0.00000 -0.00170 ...
|
|
0.37520 0.04451 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00034 0.00034 0.00000 0.00034 ...
|
|
0.00000 0.00000 -2.24104 -0.00125 -0.00125 0.82074 0.00076 0.00076 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00125 -2.24104 -0.00125 0.00076 0.82074 0.00076 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00125 -0.00125 -2.24104 0.00076 0.00076 0.82074 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.82074 0.00076 0.00076 0.37110 -0.00046 -0.00046 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00076 0.82074 0.00076 -0.00046 0.37110 -0.00046 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00076 0.00076 0.82074 -0.00046 -0.00046 0.37110 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00170 0.00034 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.91299 -0.00101 0.00094 -0.00101 ...
|
|
-0.00170 0.00034 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00101 -0.91299 -0.00047 -0.00101 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00094 -0.00047 -0.91427 -0.00047 ...
|
|
-0.00170 0.00034 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00101 -0.00101 -0.00047 -0.91299 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
-2.32581 0.37450 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00223 -0.00223 0.00000 -0.00223 ...
|
|
0.37450 0.04461 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00044 0.00044 0.00000 0.00044 ...
|
|
0.00000 0.00000 -2.23787 -0.00165 -0.00165 0.81896 0.00099 0.00099 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00165 -2.23787 -0.00165 0.00099 0.81896 0.00099 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00165 -0.00165 -2.23787 0.00099 0.00099 0.81896 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.81896 0.00099 0.00099 0.37216 -0.00060 -0.00060 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00099 0.81896 0.00099 -0.00060 0.37216 -0.00060 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00099 0.00099 0.81896 -0.00060 -0.00060 0.37216 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00223 0.00044 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.91025 -0.00114 0.00137 -0.00114 ...
|
|
-0.00223 0.00044 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00114 -0.91025 -0.00068 -0.00114 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00137 -0.00068 -0.91133 -0.00068 ...
|
|
-0.00223 0.00044 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00114 -0.00114 -0.00068 -0.91025 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 1
|
|
0.61342 -1.75567 0.00001 0.00001 0.00001 -0.00005 -0.00005 -0.00005
|
|
-1.75567 5.08546 -0.00002 -0.00002 -0.00002 0.00014 0.00014 0.00014
|
|
0.00001 -0.00002 -0.29405 -0.00002 -0.00002 0.88859 0.00011 0.00011
|
|
0.00001 -0.00002 -0.00002 -0.29405 -0.00002 0.00011 0.88859 0.00011
|
|
0.00001 -0.00002 -0.00002 -0.00002 -0.29405 0.00011 0.00011 0.88859
|
|
-0.00005 0.00014 0.88859 0.00011 0.00011 0.11755 -0.00056 -0.00056
|
|
-0.00005 0.00014 0.00011 0.88859 0.00011 -0.00056 0.11755 -0.00056
|
|
-0.00005 0.00014 0.00011 0.00011 0.88859 -0.00056 -0.00056 0.11755
|
|
Atom # 4 - Spin component 2
|
|
0.61341 -1.75566 -0.00002 -0.00002 -0.00002 0.00010 0.00010 0.00010
|
|
-1.75566 5.08543 0.00004 0.00004 0.00004 -0.00026 -0.00026 -0.00026
|
|
-0.00002 0.00004 -0.29405 -0.00002 -0.00002 0.88858 0.00011 0.00011
|
|
-0.00002 0.00004 -0.00002 -0.29405 -0.00002 0.00011 0.88858 0.00011
|
|
-0.00002 0.00004 -0.00002 -0.00002 -0.29405 0.00011 0.00011 0.88858
|
|
0.00010 -0.00026 0.88858 0.00011 0.00011 0.11763 -0.00057 -0.00057
|
|
0.00010 -0.00026 0.00011 0.88858 0.00011 -0.00057 0.11763 -0.00057
|
|
0.00010 -0.00026 0.00011 0.00011 0.88858 -0.00057 -0.00057 0.11763
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
0.97696 -0.16669 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00013 0.00000 -0.00013 ...
|
|
-0.16669 0.45680 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00338 -0.00338 0.00000 -0.00338 ...
|
|
0.00000 0.00000 1.06703 0.00002 0.00002 0.13583 0.00008 0.00008 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00002 1.06703 0.00002 0.00008 0.13583 0.00008 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00002 0.00002 1.06703 0.00008 0.00008 0.13583 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.13583 0.00008 0.00008 0.02463 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00008 0.13583 0.00008 0.00002 0.02463 0.00002 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00008 0.00008 0.13583 0.00002 0.00002 0.02463 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00013 -0.00338 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.15545 -0.02173 0.02663 -0.02173 ...
|
|
-0.00013 -0.00338 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02173 1.15545 -0.01332 -0.02173 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02663 -0.01332 1.06033 -0.01332 ...
|
|
-0.00013 -0.00338 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02173 -0.02173 -0.01332 1.15545 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.97689 -0.16722 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00013 0.00000 -0.00013 ...
|
|
-0.16722 0.45473 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00157 -0.00157 0.00000 -0.00157 ...
|
|
0.00000 0.00000 1.06700 0.00003 0.00003 0.13572 0.00012 0.00012 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00003 1.06700 0.00003 0.00012 0.13572 0.00012 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00003 0.00003 1.06700 0.00012 0.00012 0.13572 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.13572 0.00012 0.00012 0.02455 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00012 0.13572 0.00012 0.00003 0.02455 0.00003 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00012 0.00012 0.13572 0.00003 0.00003 0.02455 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00013 -0.00157 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.11131 -0.01381 0.00070 -0.01381 ...
|
|
-0.00013 -0.00157 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01381 1.11131 -0.00035 -0.01381 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00070 -0.00035 1.01297 -0.00035 ...
|
|
-0.00013 -0.00157 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01381 -0.01381 -0.00035 1.11131 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 1
|
|
1.01156 0.01395 -0.00079 -0.00079 -0.00079 0.00003 0.00003 0.00003
|
|
0.01395 0.00119 0.00014 0.00014 0.00014 0.00000 0.00000 0.00000
|
|
-0.00079 0.00014 1.06822 -0.00322 -0.00322 0.05051 -0.00033 -0.00033
|
|
-0.00079 0.00014 -0.00322 1.06822 -0.00322 -0.00033 0.05051 -0.00033
|
|
-0.00079 0.00014 -0.00322 -0.00322 1.06822 -0.00033 -0.00033 0.05051
|
|
0.00003 0.00000 0.05051 -0.00033 -0.00033 0.00287 -0.00001 -0.00001
|
|
0.00003 0.00000 -0.00033 0.05051 -0.00033 -0.00001 0.00287 -0.00001
|
|
0.00003 0.00000 -0.00033 -0.00033 0.05051 -0.00001 -0.00001 0.00287
|
|
Atom # 4 - Spin component 2
|
|
1.01153 0.01396 0.00060 0.00060 0.00060 -0.00003 -0.00003 -0.00003
|
|
0.01396 0.00119 -0.00009 -0.00009 -0.00009 0.00000 0.00000 0.00000
|
|
0.00060 -0.00009 1.06817 -0.00321 -0.00321 0.05051 -0.00033 -0.00033
|
|
0.00060 -0.00009 -0.00321 1.06817 -0.00321 -0.00033 0.05051 -0.00033
|
|
0.00060 -0.00009 -0.00321 -0.00321 1.06817 -0.00033 -0.00033 0.05051
|
|
-0.00003 0.00000 0.05051 -0.00033 -0.00033 0.00287 -0.00001 -0.00001
|
|
-0.00003 0.00000 -0.00033 0.05051 -0.00033 -0.00001 0.00287 -0.00001
|
|
-0.00003 0.00000 -0.00033 -0.00033 0.05051 -0.00001 -0.00001 0.00287
|
|
|
|
"PAW+U" part of augmentation waves occupancies Rhoij:
|
|
Atom # 1 - L=2 ONLY - Spin component 1
|
|
1.15545 -0.02173 0.02663 -0.02173 0.00000 0.42958 -0.00882 0.01033 -0.00882 0.00000
|
|
-0.02173 1.15545 -0.01332 -0.02173 0.02306 -0.00882 0.42958 -0.00517 -0.00882 0.00895
|
|
0.02663 -0.01332 1.06033 -0.01332 0.00000 0.01204 -0.00602 0.39217 -0.00602 0.00000
|
|
-0.02173 -0.02173 -0.01332 1.15545 -0.02306 -0.00882 -0.00882 -0.00517 0.42958 -0.00895
|
|
0.00000 0.02306 0.00000 -0.02306 1.06033 0.00000 0.01042 0.00000 -0.01042 0.39217
|
|
0.42958 -0.00882 0.01204 -0.00882 0.00000 0.16428 -0.00361 0.00473 -0.00361 0.00000
|
|
-0.00882 0.42958 -0.00602 -0.00882 0.01042 -0.00361 0.16428 -0.00236 -0.00361 0.00409
|
|
0.01033 -0.00517 0.39217 -0.00517 0.00000 0.00473 -0.00236 0.15203 -0.00236 0.00000
|
|
-0.00882 -0.00882 -0.00602 0.42958 -0.01042 -0.00361 -0.00361 -0.00236 0.16428 -0.00409
|
|
0.00000 0.00895 0.00000 -0.00895 0.39217 0.00000 0.00409 0.00000 -0.00409 0.15203
|
|
Atom # 1 - L=2 ONLY - Spin component 2
|
|
1.11131 -0.01381 0.00070 -0.01381 0.00000 0.40942 -0.00542 -0.00016 -0.00542 0.00000
|
|
-0.01381 1.11131 -0.00035 -0.01381 0.00061 -0.00542 0.40942 0.00008 -0.00542 -0.00014
|
|
0.00070 -0.00035 1.01297 -0.00035 0.00000 -0.00036 0.00018 0.37419 0.00018 0.00000
|
|
-0.01381 -0.01381 -0.00035 1.11131 -0.00061 -0.00542 -0.00542 0.00008 0.40942 0.00014
|
|
0.00000 0.00061 0.00000 -0.00061 1.01297 0.00000 -0.00031 0.00000 0.00031 0.37419
|
|
0.40942 -0.00542 -0.00036 -0.00542 0.00000 0.15506 -0.00215 -0.00028 -0.00215 0.00000
|
|
-0.00542 0.40942 0.00018 -0.00542 -0.00031 -0.00215 0.15506 0.00014 -0.00215 -0.00024
|
|
-0.00016 0.00008 0.37419 0.00008 0.00000 -0.00028 0.00014 0.14515 0.00014 0.00000
|
|
-0.00542 -0.00542 0.00018 0.40942 0.00031 -0.00215 -0.00215 0.00014 0.15506 0.00024
|
|
0.00000 -0.00014 0.00000 0.00014 0.37419 0.00000 -0.00024 0.00000 0.00024 0.14515
|
|
Atom # 2 - L=2 ONLY - Spin component 1
|
|
1.11008 -0.01381 0.00058 -0.01381 0.00000 0.40879 -0.00541 -0.00024 -0.00541 0.00000
|
|
-0.01381 1.11008 -0.00029 -0.01381 0.00050 -0.00541 0.40879 0.00012 -0.00541 -0.00021
|
|
0.00058 -0.00029 1.01115 -0.00029 0.00000 -0.00047 0.00024 0.37342 0.00024 0.00000
|
|
-0.01381 -0.01381 -0.00029 1.11008 -0.00050 -0.00541 -0.00541 0.00012 0.40879 0.00021
|
|
0.00000 0.00050 0.00000 -0.00050 1.01115 0.00000 -0.00041 0.00000 0.00041 0.37342
|
|
0.40879 -0.00541 -0.00047 -0.00541 0.00000 0.15476 -0.00215 -0.00033 -0.00215 0.00000
|
|
-0.00541 0.40879 0.00024 -0.00541 -0.00041 -0.00215 0.15476 0.00017 -0.00215 -0.00029
|
|
-0.00024 0.00012 0.37342 0.00012 0.00000 -0.00033 0.00017 0.14486 0.00017 0.00000
|
|
-0.00541 -0.00541 0.00024 0.40879 0.00041 -0.00215 -0.00215 0.00017 0.15476 0.00029
|
|
0.00000 -0.00021 0.00000 0.00021 0.37342 0.00000 -0.00029 0.00000 0.00029 0.14486
|
|
Atom # 2 - L=2 ONLY - Spin component 2
|
|
1.15441 -0.02174 0.02651 -0.02174 0.00000 0.42907 -0.00883 0.01026 -0.00883 0.00000
|
|
-0.02174 1.15441 -0.01325 -0.02174 0.02296 -0.00883 0.42907 -0.00513 -0.00883 0.00888
|
|
0.02651 -0.01325 1.05844 -0.01325 0.00000 0.01195 -0.00597 0.39138 -0.00597 0.00000
|
|
-0.02174 -0.02174 -0.01325 1.15441 -0.02296 -0.00883 -0.00883 -0.00513 0.42907 -0.00888
|
|
0.00000 0.02296 0.00000 -0.02296 1.05844 0.00000 0.01035 0.00000 -0.01035 0.39138
|
|
0.42907 -0.00883 0.01195 -0.00883 0.00000 0.16405 -0.00361 0.00468 -0.00361 0.00000
|
|
-0.00883 0.42907 -0.00597 -0.00883 0.01035 -0.00361 0.16405 -0.00234 -0.00361 0.00405
|
|
0.01026 -0.00513 0.39138 -0.00513 0.00000 0.00468 -0.00234 0.15172 -0.00234 0.00000
|
|
-0.00883 -0.00883 -0.00597 0.42907 -0.01035 -0.00361 -0.00361 -0.00234 0.16405 -0.00405
|
|
0.00000 0.00888 0.00000 -0.00888 0.39138 0.00000 0.00405 0.00000 -0.00405 0.15172
|
|
Atom # 3 - L=1 ONLY - Spin component 1
|
|
1.06822 -0.00322 -0.00322 0.05051 -0.00033 -0.00033
|
|
-0.00322 1.06822 -0.00322 -0.00033 0.05051 -0.00033
|
|
-0.00322 -0.00322 1.06822 -0.00033 -0.00033 0.05051
|
|
0.05051 -0.00033 -0.00033 0.00287 -0.00001 -0.00001
|
|
-0.00033 0.05051 -0.00033 -0.00001 0.00287 -0.00001
|
|
-0.00033 -0.00033 0.05051 -0.00001 -0.00001 0.00287
|
|
Atom # 3 - L=1 ONLY - Spin component 2
|
|
1.06817 -0.00321 -0.00321 0.05051 -0.00033 -0.00033
|
|
-0.00321 1.06817 -0.00321 -0.00033 0.05051 -0.00033
|
|
-0.00321 -0.00321 1.06817 -0.00033 -0.00033 0.05051
|
|
0.05051 -0.00033 -0.00033 0.00287 -0.00001 -0.00001
|
|
-0.00033 0.05051 -0.00033 -0.00001 0.00287 -0.00001
|
|
-0.00033 -0.00033 0.05051 -0.00001 -0.00001 0.00287
|
|
Atom # 4 - L=1 ONLY - Spin component 1
|
|
1.06822 -0.00322 -0.00322 0.05051 -0.00033 -0.00033
|
|
-0.00322 1.06822 -0.00322 -0.00033 0.05051 -0.00033
|
|
-0.00322 -0.00322 1.06822 -0.00033 -0.00033 0.05051
|
|
0.05051 -0.00033 -0.00033 0.00287 -0.00001 -0.00001
|
|
-0.00033 0.05051 -0.00033 -0.00001 0.00287 -0.00001
|
|
-0.00033 -0.00033 0.05051 -0.00001 -0.00001 0.00287
|
|
Atom # 4 - L=1 ONLY - Spin component 2
|
|
1.06817 -0.00321 -0.00321 0.05051 -0.00033 -0.00033
|
|
-0.00321 1.06817 -0.00321 -0.00033 0.05051 -0.00033
|
|
-0.00321 -0.00321 1.06817 -0.00033 -0.00033 0.05051
|
|
0.05051 -0.00033 -0.00033 0.00287 -0.00001 -0.00001
|
|
-0.00033 0.05051 -0.00033 -0.00001 0.00287 -0.00001
|
|
-0.00033 -0.00033 0.05051 -0.00001 -0.00001 0.00287
|
|
|
|
---------- DFT+U DATA ---------------------------------------------------
|
|
|
|
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
|
|
|
|
Atom 1. Occ. for lpawu and for spin 1 = 4.41157
|
|
Atom 1. Occ. for lpawu and for spin 2 = 4.23586
|
|
=> On atom 1, local Mag. for lpawu is -0.175705
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.91207 -0.01693 0.02064 -0.01693 0.00000
|
|
-0.01693 0.91207 -0.01032 -0.01693 0.01787
|
|
0.02064 -0.01032 0.83768 -0.01032 0.00000
|
|
-0.01693 -0.01693 -0.01032 0.91207 -0.01787
|
|
0.00000 0.01787 0.00000 -0.01787 0.83768
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.87835 -0.01082 0.00071 -0.01082 0.00000
|
|
-0.01082 0.87835 -0.00036 -0.01082 0.00062
|
|
0.00071 -0.00036 0.80041 -0.00036 0.00000
|
|
-0.01082 -0.01082 -0.00036 0.87835 -0.00062
|
|
0.00000 0.00062 0.00000 -0.00062 0.80041
|
|
|
|
|
|
====== For Atom 2, occupations for correlated orbitals. lpawu = 2
|
|
|
|
Atom 2. Occ. for lpawu and for spin 1 = 4.23030
|
|
Atom 2. Occ. for lpawu and for spin 2 = 4.40630
|
|
=> On atom 2, local Mag. for lpawu is 0.175995
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.87743 -0.01081 0.00063 -0.01081 0.00000
|
|
-0.01081 0.87743 -0.00031 -0.01081 0.00055
|
|
0.00063 -0.00031 0.79901 -0.00031 0.00000
|
|
-0.01081 -0.01081 -0.00031 0.87743 -0.00055
|
|
0.00000 0.00055 0.00000 -0.00055 0.79901
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.91129 -0.01694 0.02055 -0.01694 0.00000
|
|
-0.01694 0.91129 -0.01028 -0.01694 0.01780
|
|
0.02055 -0.01028 0.83622 -0.01028 0.00000
|
|
-0.01694 -0.01694 -0.01028 0.91129 -0.01780
|
|
0.00000 0.01780 0.00000 -0.01780 0.83622
|
|
|
|
|
|
====== For Atom 3, occupations for correlated orbitals. lpawu = 1
|
|
|
|
Atom 3. Occ. for lpawu and for spin 1 = 1.55463
|
|
Atom 3. Occ. for lpawu and for spin 2 = 1.55453
|
|
=> On atom 3, local Mag. for lpawu is -0.000094
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.51821 -0.00083 -0.00083
|
|
-0.00083 0.51821 -0.00083
|
|
-0.00083 -0.00083 0.51821
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.51818 -0.00082 -0.00082
|
|
-0.00082 0.51818 -0.00082
|
|
-0.00082 -0.00082 0.51818
|
|
|
|
|
|
====== For Atom 4, occupations for correlated orbitals. lpawu = 1
|
|
|
|
Atom 4. Occ. for lpawu and for spin 1 = 1.55463
|
|
Atom 4. Occ. for lpawu and for spin 2 = 1.55453
|
|
=> On atom 4, local Mag. for lpawu is -0.000094
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.51821 -0.00083 -0.00083
|
|
-0.00083 0.51821 -0.00083
|
|
-0.00083 -0.00083 0.51821
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.51818 -0.00082 -0.00082
|
|
-0.00082 0.51818 -0.00082
|
|
-0.00082 -0.00082 0.51818
|
|
|
|
|
|
|
|
|
|
---------- calculate U, (J) start ----------
|
|
|
|
All pawujat ok and equal to 1
|
|
macro_uj=1 and nspden=2: standard determination of Hubbard U-parameter
|
|
|
|
|
|
*********************************************************************
|
|
************************ Linear Response U ************************
|
|
|
|
Info printed for perturbed atom: 1
|
|
|
|
Perturbations Occupations
|
|
--------------- -----------------------------
|
|
alpha [eV] Unscreened Screened
|
|
--------------- -----------------------------
|
|
0.0000000000 8.6380182458 8.6380182458
|
|
-0.1000000000 8.6747201580 8.6474287216
|
|
|
|
Scalar response functions:
|
|
Chi0 [eV^-1]: -0.81560
|
|
Chi [eV^-1]: -0.09410
|
|
|
|
The scalar U from the two-point regression scheme is 9.40036 eV.
|
|
*********************************************************************
|
|
*********************************************************************
|
|
Note: For more reliable linear regressions of the response
|
|
matrices, it is advised that you have more than two points.
|
|
See the LRUJ protocol for more information.
|
|
|
|
|
|
URES ii nat r_max U(J)[eV] U_ASA[eV] U_inf[eV]
|
|
URES 1 1 0.00000 2.35009 1.89120 1.82942
|
|
URES 2 8 11.14400 8.23982 6.63086 6.41425
|
|
URES 3 27 12.45940 9.05264 7.28496 7.04699
|
|
URES 4 64 22.28800 9.25352 7.44661 7.20336
|
|
URES 5 125 24.28780 9.32516 7.50427 7.25913
|
|
URES 6 216 33.43200 9.35684 7.52976 7.28379
|
|
|
|
---------- calculate U, (J) end --------------
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 53.868E-15; max= 10.764E-13
|
|
reduced coordinates (array xred) for 4 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.500000000000 0.500000000000 0.500000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
0.750000000000 0.750000000000 0.750000000000
|
|
rms dE/dt= 2.8670E-03; max dE/dt= 4.0546E-03; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
3 0.004054575844 0.004054575844 0.004054575844
|
|
4 -0.004054575844 -0.004054575844 -0.004054575844
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 4.16991640368920 4.16991640368920 4.16991640368920
|
|
3 2.08495820184460 2.08495820184460 2.08495820184460
|
|
4 6.25487460553380 6.25487460553380 6.25487460553380
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
3 -0.00025727004084 -0.00025727004084 -0.00025727004084
|
|
4 0.00025727004084 0.00025727004084 0.00025727004084
|
|
frms,max,avg= 1.8191739E-04 2.5727004E-04 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
3 -0.01322935629740 -0.01322935629740 -0.01322935629740
|
|
4 0.01322935629740 0.01322935629740 0.01322935629740
|
|
frms,max,avg= 9.3545675E-03 1.3229356E-02 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.880000000000 7.880000000000 7.880000000000 bohr
|
|
= 4.169916403689 4.169916403689 4.169916403689 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.40728 Average Vxc (hartree)= -0.46901
|
|
Eigenvalues (hartree) for nkpt= 10 k points, SPIN UP:
|
|
kpt# 1, nband= 26, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
-4.13800 -4.13750 -2.37010 -2.33787 -2.33104 -2.33104 -2.30892 -2.30892
|
|
-0.40344 -0.35627 0.07016 0.21073 0.21073 0.22613 0.22613 0.25268
|
|
0.26145 0.26145 0.31868 0.31868 0.37432 0.38694 0.38694 0.39642
|
|
0.40071 0.43613
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues (hartree) for nkpt= 10 k points, SPIN DOWN:
|
|
kpt# 1, nband= 26, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
-4.14275 -4.13276 -2.37061 -2.33737 -2.33227 -2.33227 -2.30770 -2.30770
|
|
-0.40343 -0.35626 0.07015 0.21074 0.21074 0.22613 0.22613 0.25269
|
|
0.26146 0.26146 0.31868 0.31868 0.37437 0.38695 0.38695 0.39640
|
|
0.40066 0.43610
|
|
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 : 8.94890712595264E+01
|
|
hartree : 8.65750590864560E+01
|
|
xc : -2.18498794963886E+01
|
|
Ewald energy : -2.39331554544165E+02
|
|
psp_core : 1.04313020493122E+01
|
|
local_psp : -2.68626248106111E+02
|
|
spherical_terms : -2.03985418281705E+01
|
|
total_energy : -3.63710791579541E+02
|
|
total_energy_eV : -9.89707396369534E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 2, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -4.00276152071676E+01
|
|
Ewald energy : -2.39331554544165E+02
|
|
psp_core : 1.04313020493122E+01
|
|
xc_dc : -8.00148744617161E+01
|
|
spherical_terms : -1.47998281992000E+01
|
|
total_energy_dc : -3.63742570362937E+02
|
|
total_energy_dc_eV : -9.89793870836893E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.42479676E-01 sigma(3 2)= -4.86299685E-04
|
|
sigma(2 2)= 1.42479676E-01 sigma(3 1)= -4.86299685E-04
|
|
sigma(3 3)= 1.42479676E-01 sigma(2 1)= -4.86299685E-04
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -4.1919E+03 GPa]
|
|
- sigma(1 1)= 4.19189608E+03 sigma(3 2)= -1.43074283E+01
|
|
- sigma(2 2)= 4.19189608E+03 sigma(3 1)= -1.43074283E+01
|
|
- sigma(3 3)= 4.19189608E+03 sigma(2 1)= -1.43074283E+01
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 4, nkpt: 10, mband: 26, nsppol: 2, nspinor: 1, nspden: 2, mpw: 376, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: 20.0, }
|
|
electrons: {nelect: 4.80000000E+01, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename: getwfk from: ./tlruj_1.o_WFK
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 3.9400000 3.9400000 7.8800000 G(1)= -0.0634518 -0.0634518 0.1903553
|
|
R(2)= 7.8800000 3.9400000 3.9400000 G(2)= 0.1903553 -0.0634518 -0.0634518
|
|
R(3)= 3.9400000 7.8800000 3.9400000 G(3)= -0.0634518 0.1903553 -0.0634518
|
|
Unit cell volume ucvol= 2.4465194E+02 bohr^3
|
|
Angles (23,13,12)= 3.35573098E+01 3.35573098E+01 3.35573098E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.18911
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 40
|
|
ecut(hartree)= 20.000 => boxcut(ratio)= 2.06006
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file ./tlruj_1.o_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 368.875 368.830
|
|
|
|
|
|
******************************************
|
|
DFT+U Method used: FLL
|
|
******************************************
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 17, nstep: 30, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-09, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -363.72671779804 -3.637E+02 1.318E-08 4.640E-02
|
|
ETOT 2 -363.72727648049 -5.587E-04 1.276E-07 1.331E+00
|
|
ETOT 3 -363.72668375826 5.927E-04 4.331E-05 4.581E-04
|
|
ETOT 4 -363.72668525412 -1.496E-06 8.870E-08 3.588E-05
|
|
ETOT 5 -363.72668532504 -7.092E-08 1.599E-08 1.232E-04
|
|
ETOT 6 -363.72668529167 3.337E-08 1.532E-09 3.746E-05
|
|
ETOT 7 -363.72668528521 6.452E-09 1.557E-09 9.362E-06
|
|
ETOT 8 -363.72668528953 -4.313E-09 1.007E-10 6.943E-06
|
|
ETOT 9 -363.72668529286 -3.337E-09 4.035E-10 3.772E-06
|
|
ETOT 10 -363.72668529549 -2.625E-09 2.279E-10 1.804E-06
|
|
ETOT 11 -363.72668529607 -5.768E-10 8.386E-10 1.256E-07
|
|
ETOT 12 -363.72668529729 -1.222E-09 8.604E-11 2.855E-08
|
|
ETOT 13 -363.72668529776 -4.771E-10 1.252E-10 2.086E-08
|
|
ETOT 14 -363.72668529788 -1.166E-10 1.225E-11 1.654E-09
|
|
ETOT 15 -363.72668529791 -2.461E-11 1.272E-11 3.676E-10
|
|
|
|
At SCF step 15 nres2 = 3.68E-10 < tolvrs= 1.00E-09 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.42475182E-01 sigma(3 2)= -4.87136612E-04
|
|
sigma(2 2)= 1.42475182E-01 sigma(3 1)= -4.87136612E-04
|
|
sigma(3 3)= 1.42475182E-01 sigma(2 1)= -4.87136612E-04
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 3, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 3.9400000, 3.9400000, 7.8800000, ]
|
|
- [ 7.8800000, 3.9400000, 3.9400000, ]
|
|
- [ 3.9400000, 7.8800000, 3.9400000, ]
|
|
lattice_lengths: [ 9.65099, 9.65099, 9.65099, ]
|
|
lattice_angles: [ 33.557, 33.557, 33.557, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.4465194E+02
|
|
convergence: {deltae: -2.461E-11, res2: 3.676E-10, residm: 1.272E-11, diffor: null, }
|
|
etotal : -3.63726685E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 4.07678431E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.42475182E-01, -4.87136612E-04, -4.87136612E-04, ]
|
|
- [ -4.87136612E-04, 1.42475182E-01, -4.87136612E-04, ]
|
|
- [ -4.87136612E-04, -4.87136612E-04, 1.42475182E-01, ]
|
|
pressure_GPa: -4.1918E+03
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
|
|
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Ni]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, O]
|
|
- [ 7.5000E-01, 7.5000E-01, 7.5000E-01, O]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 3.38813179E-20, -3.38813179E-20, 6.77626358E-21, ]
|
|
- [ 3.38813179E-20, -3.38813179E-20, 6.77626358E-21, ]
|
|
- [ -1.30232909E-04, -1.30232909E-04, -1.30232909E-04, ]
|
|
- [ 1.30232909E-04, 1.30232909E-04, 1.30232909E-04, ]
|
|
force_length_stats: {min: 4.83922014E-20, max: 2.25570015E-04, mean: 1.12785007E-04, }
|
|
...
|
|
|
|
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 1.81432 8.024974 7.868389 15.893363 0.156585
|
|
2 1.81432 7.866410 8.023142 15.889551 -0.156732
|
|
3 1.41465 2.292268 2.292194 4.584462 0.000074
|
|
4 1.41465 2.292268 2.292194 4.584462 0.000074
|
|
---------------------------------------------------------------------
|
|
Sum: 20.475920 20.475919 40.951839 0.000001
|
|
Total magnetization (from the atomic spheres): 0.000001
|
|
Total magnetization (exact up - dn): -0.000000
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 12.719705992615635
|
|
Compensation charge over fine fft grid = 12.719993068932256
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
-2.33054 0.37546 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00170 -0.00170 0.00000 -0.00170 ...
|
|
0.37546 0.04446 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00034 0.00034 0.00000 0.00034 ...
|
|
0.00000 0.00000 -2.24190 -0.00126 -0.00126 0.82140 0.00077 0.00077 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00126 -2.24190 -0.00126 0.00077 0.82140 0.00077 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00126 -0.00126 -2.24190 0.00077 0.00077 0.82140 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.82140 0.00077 0.00077 0.37067 -0.00046 -0.00046 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00077 0.82140 0.00077 -0.00046 0.37067 -0.00046 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00077 0.00077 0.82140 -0.00046 -0.00046 0.37067 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00170 0.00034 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.91232 -0.00101 0.00094 -0.00101 ...
|
|
-0.00170 0.00034 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00101 -0.91232 -0.00047 -0.00101 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00094 -0.00047 -0.91360 -0.00047 ...
|
|
-0.00170 0.00034 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00101 -0.00101 -0.00047 -0.91232 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
-2.32675 0.37475 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00223 -0.00223 0.00000 -0.00223 ...
|
|
0.37475 0.04457 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00044 0.00044 0.00000 0.00044 ...
|
|
0.00000 0.00000 -2.23873 -0.00165 -0.00165 0.81962 0.00099 0.00099 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00165 -2.23873 -0.00165 0.00099 0.81962 0.00099 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00165 -0.00165 -2.23873 0.00099 0.00099 0.81962 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.81962 0.00099 0.00099 0.37173 -0.00060 -0.00060 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00099 0.81962 0.00099 -0.00060 0.37173 -0.00060 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00099 0.00099 0.81962 -0.00060 -0.00060 0.37173 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00223 0.00044 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.90957 -0.00114 0.00137 -0.00114 ...
|
|
-0.00223 0.00044 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00114 -0.90957 -0.00068 -0.00114 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00137 -0.00068 -0.91066 -0.00068 ...
|
|
-0.00223 0.00044 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00114 -0.00114 -0.00068 -0.90957 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 1
|
|
0.61340 -1.75562 0.00001 0.00001 0.00001 -0.00007 -0.00007 -0.00007
|
|
-1.75562 5.08527 -0.00003 -0.00003 -0.00003 0.00017 0.00017 0.00017
|
|
0.00001 -0.00003 -0.29402 -0.00002 -0.00002 0.88843 0.00011 0.00011
|
|
0.00001 -0.00003 -0.00002 -0.29402 -0.00002 0.00011 0.88843 0.00011
|
|
0.00001 -0.00003 -0.00002 -0.00002 -0.29402 0.00011 0.00011 0.88843
|
|
-0.00007 0.00017 0.88843 0.00011 0.00011 0.11845 -0.00056 -0.00056
|
|
-0.00007 0.00017 0.00011 0.88843 0.00011 -0.00056 0.11845 -0.00056
|
|
-0.00007 0.00017 0.00011 0.00011 0.88843 -0.00056 -0.00056 0.11845
|
|
Atom # 4 - Spin component 2
|
|
0.61340 -1.75561 -0.00001 -0.00001 -0.00001 0.00009 0.00009 0.00009
|
|
-1.75561 5.08525 0.00004 0.00004 0.00004 -0.00024 -0.00024 -0.00024
|
|
-0.00001 0.00004 -0.29402 -0.00002 -0.00002 0.88842 0.00011 0.00011
|
|
-0.00001 0.00004 -0.00002 -0.29402 -0.00002 0.00011 0.88842 0.00011
|
|
-0.00001 0.00004 -0.00002 -0.00002 -0.29402 0.00011 0.00011 0.88842
|
|
0.00009 -0.00024 0.88842 0.00011 0.00011 0.11849 -0.00056 -0.00056
|
|
0.00009 -0.00024 0.00011 0.88842 0.00011 -0.00056 0.11849 -0.00056
|
|
0.00009 -0.00024 0.00011 0.00011 0.88842 -0.00056 -0.00056 0.11849
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
0.97694 -0.16681 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00014 0.00000 -0.00014 ...
|
|
-0.16681 0.45824 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00358 -0.00358 0.00000 -0.00358 ...
|
|
0.00000 0.00000 1.06704 0.00002 0.00002 0.13577 0.00008 0.00008 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00002 1.06704 0.00002 0.00008 0.13577 0.00008 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00002 0.00002 1.06704 0.00008 0.00008 0.13577 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.13577 0.00008 0.00008 0.02463 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00008 0.13577 0.00008 0.00002 0.02463 0.00002 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00008 0.00008 0.13577 0.00002 0.00002 0.02463 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00014 -0.00358 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.15501 -0.02174 0.02664 -0.02174 ...
|
|
-0.00014 -0.00358 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02174 1.15501 -0.01332 -0.02174 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02664 -0.01332 1.05965 -0.01332 ...
|
|
-0.00014 -0.00358 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02174 -0.02174 -0.01332 1.15501 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.97687 -0.16733 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00013 0.00000 -0.00013 ...
|
|
-0.16733 0.45666 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00128 -0.00128 0.00000 -0.00128 ...
|
|
0.00000 0.00000 1.06701 0.00003 0.00003 0.13566 0.00012 0.00012 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00003 1.06701 0.00003 0.00012 0.13566 0.00012 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00003 0.00003 1.06701 0.00012 0.00012 0.13566 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.13566 0.00012 0.00012 0.02455 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00012 0.13566 0.00012 0.00004 0.02455 0.00004 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00012 0.00012 0.13566 0.00004 0.00004 0.02455 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00013 -0.00128 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.11070 -0.01390 0.00067 -0.01390 ...
|
|
-0.00013 -0.00128 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01390 1.11070 -0.00033 -0.01390 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00067 -0.00033 1.01216 -0.00033 ...
|
|
-0.00013 -0.00128 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01390 -0.01390 -0.00033 1.11070 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 1
|
|
1.01157 0.01395 -0.00077 -0.00077 -0.00077 0.00003 0.00003 0.00003
|
|
0.01395 0.00119 0.00013 0.00013 0.00013 -0.00000 -0.00000 -0.00000
|
|
-0.00077 0.00013 1.06827 -0.00321 -0.00321 0.05052 -0.00033 -0.00033
|
|
-0.00077 0.00013 -0.00321 1.06827 -0.00321 -0.00033 0.05052 -0.00033
|
|
-0.00077 0.00013 -0.00321 -0.00321 1.06827 -0.00033 -0.00033 0.05052
|
|
0.00003 -0.00000 0.05052 -0.00033 -0.00033 0.00287 -0.00001 -0.00001
|
|
0.00003 -0.00000 -0.00033 0.05052 -0.00033 -0.00001 0.00287 -0.00001
|
|
0.00003 -0.00000 -0.00033 -0.00033 0.05052 -0.00001 -0.00001 0.00287
|
|
Atom # 4 - Spin component 2
|
|
1.01155 0.01396 0.00067 0.00067 0.00067 -0.00003 -0.00003 -0.00003
|
|
0.01396 0.00119 -0.00011 -0.00011 -0.00011 0.00000 0.00000 0.00000
|
|
0.00067 -0.00011 1.06824 -0.00320 -0.00320 0.05052 -0.00033 -0.00033
|
|
0.00067 -0.00011 -0.00320 1.06824 -0.00320 -0.00033 0.05052 -0.00033
|
|
0.00067 -0.00011 -0.00320 -0.00320 1.06824 -0.00033 -0.00033 0.05052
|
|
-0.00003 0.00000 0.05052 -0.00033 -0.00033 0.00287 -0.00001 -0.00001
|
|
-0.00003 0.00000 -0.00033 0.05052 -0.00033 -0.00001 0.00287 -0.00001
|
|
-0.00003 0.00000 -0.00033 -0.00033 0.05052 -0.00001 -0.00001 0.00287
|
|
|
|
"PAW+U" part of augmentation waves occupancies Rhoij:
|
|
Atom # 1 - L=2 ONLY - Spin component 1
|
|
1.15501 -0.02174 0.02664 -0.02174 0.00000 0.42939 -0.00883 0.01033 -0.00883 0.00000
|
|
-0.02174 1.15501 -0.01332 -0.02174 0.02307 -0.00883 0.42939 -0.00516 -0.00883 0.00894
|
|
0.02664 -0.01332 1.05965 -0.01332 0.00000 0.01204 -0.00602 0.39188 -0.00602 0.00000
|
|
-0.02174 -0.02174 -0.01332 1.15501 -0.02307 -0.00883 -0.00883 -0.00516 0.42939 -0.00894
|
|
0.00000 0.02307 0.00000 -0.02307 1.05965 0.00000 0.01042 0.00000 -0.01042 0.39188
|
|
0.42939 -0.00883 0.01204 -0.00883 0.00000 0.16420 -0.00362 0.00472 -0.00362 0.00000
|
|
-0.00883 0.42939 -0.00602 -0.00883 0.01042 -0.00362 0.16420 -0.00236 -0.00362 0.00409
|
|
0.01033 -0.00516 0.39188 -0.00516 0.00000 0.00472 -0.00236 0.15191 -0.00236 0.00000
|
|
-0.00883 -0.00883 -0.00602 0.42939 -0.01042 -0.00362 -0.00362 -0.00236 0.16420 -0.00409
|
|
0.00000 0.00894 0.00000 -0.00894 0.39188 0.00000 0.00409 0.00000 -0.00409 0.15191
|
|
Atom # 1 - L=2 ONLY - Spin component 2
|
|
1.11070 -0.01390 0.00067 -0.01390 0.00000 0.40914 -0.00545 -0.00019 -0.00545 0.00000
|
|
-0.01390 1.11070 -0.00033 -0.01390 0.00058 -0.00545 0.40914 0.00010 -0.00545 -0.00017
|
|
0.00067 -0.00033 1.01216 -0.00033 0.00000 -0.00039 0.00020 0.37384 0.00020 0.00000
|
|
-0.01390 -0.01390 -0.00033 1.11070 -0.00058 -0.00545 -0.00545 0.00010 0.40914 0.00017
|
|
0.00000 0.00058 0.00000 -0.00058 1.01216 0.00000 -0.00034 0.00000 0.00034 0.37384
|
|
0.40914 -0.00545 -0.00039 -0.00545 0.00000 0.15494 -0.00217 -0.00030 -0.00217 0.00000
|
|
-0.00545 0.40914 0.00020 -0.00545 -0.00034 -0.00217 0.15494 0.00015 -0.00217 -0.00026
|
|
-0.00019 0.00010 0.37384 0.00010 0.00000 -0.00030 0.00015 0.14502 0.00015 0.00000
|
|
-0.00545 -0.00545 0.00020 0.40914 0.00034 -0.00217 -0.00217 0.00015 0.15494 0.00026
|
|
0.00000 -0.00017 0.00000 0.00017 0.37384 0.00000 -0.00026 0.00000 0.00026 0.14502
|
|
Atom # 2 - L=2 ONLY - Spin component 1
|
|
1.11008 -0.01391 0.00060 -0.01391 0.00000 0.40882 -0.00546 -0.00023 -0.00546 0.00000
|
|
-0.01391 1.11008 -0.00030 -0.01391 0.00052 -0.00546 0.40882 0.00012 -0.00546 -0.00020
|
|
0.00060 -0.00030 1.01125 -0.00030 0.00000 -0.00045 0.00022 0.37346 0.00022 0.00000
|
|
-0.01391 -0.01391 -0.00030 1.11008 -0.00052 -0.00546 -0.00546 0.00012 0.40882 0.00020
|
|
0.00000 0.00052 0.00000 -0.00052 1.01125 0.00000 -0.00039 0.00000 0.00039 0.37346
|
|
0.40882 -0.00546 -0.00045 -0.00546 0.00000 0.15479 -0.00217 -0.00032 -0.00217 0.00000
|
|
-0.00546 0.40882 0.00022 -0.00546 -0.00039 -0.00217 0.15479 0.00016 -0.00217 -0.00028
|
|
-0.00023 0.00012 0.37346 0.00012 0.00000 -0.00032 0.00016 0.14487 0.00016 0.00000
|
|
-0.00546 -0.00546 0.00022 0.40882 0.00039 -0.00217 -0.00217 0.00016 0.15479 0.00028
|
|
0.00000 -0.00020 0.00000 0.00020 0.37346 0.00000 -0.00028 0.00000 0.00028 0.14487
|
|
Atom # 2 - L=2 ONLY - Spin component 2
|
|
1.15450 -0.02174 0.02658 -0.02174 0.00000 0.42913 -0.00883 0.01029 -0.00883 0.00000
|
|
-0.02174 1.15450 -0.01329 -0.02174 0.02302 -0.00883 0.42913 -0.00514 -0.00883 0.00891
|
|
0.02658 -0.01329 1.05871 -0.01329 0.00000 0.01199 -0.00600 0.39148 -0.00600 0.00000
|
|
-0.02174 -0.02174 -0.01329 1.15450 -0.02302 -0.00883 -0.00883 -0.00514 0.42913 -0.00891
|
|
0.00000 0.02302 0.00000 -0.02302 1.05871 0.00000 0.01038 0.00000 -0.01038 0.39148
|
|
0.42913 -0.00883 0.01199 -0.00883 0.00000 0.16409 -0.00362 0.00470 -0.00362 0.00000
|
|
-0.00883 0.42913 -0.00600 -0.00883 0.01038 -0.00362 0.16409 -0.00235 -0.00362 0.00407
|
|
0.01029 -0.00514 0.39148 -0.00514 0.00000 0.00470 -0.00235 0.15176 -0.00235 0.00000
|
|
-0.00883 -0.00883 -0.00600 0.42913 -0.01038 -0.00362 -0.00362 -0.00235 0.16409 -0.00407
|
|
0.00000 0.00891 0.00000 -0.00891 0.39148 0.00000 0.00407 0.00000 -0.00407 0.15176
|
|
Atom # 3 - L=1 ONLY - Spin component 1
|
|
1.06827 -0.00321 -0.00321 0.05052 -0.00033 -0.00033
|
|
-0.00321 1.06827 -0.00321 -0.00033 0.05052 -0.00033
|
|
-0.00321 -0.00321 1.06827 -0.00033 -0.00033 0.05052
|
|
0.05052 -0.00033 -0.00033 0.00287 -0.00001 -0.00001
|
|
-0.00033 0.05052 -0.00033 -0.00001 0.00287 -0.00001
|
|
-0.00033 -0.00033 0.05052 -0.00001 -0.00001 0.00287
|
|
Atom # 3 - L=1 ONLY - Spin component 2
|
|
1.06824 -0.00320 -0.00320 0.05052 -0.00033 -0.00033
|
|
-0.00320 1.06824 -0.00320 -0.00033 0.05052 -0.00033
|
|
-0.00320 -0.00320 1.06824 -0.00033 -0.00033 0.05052
|
|
0.05052 -0.00033 -0.00033 0.00287 -0.00001 -0.00001
|
|
-0.00033 0.05052 -0.00033 -0.00001 0.00287 -0.00001
|
|
-0.00033 -0.00033 0.05052 -0.00001 -0.00001 0.00287
|
|
Atom # 4 - L=1 ONLY - Spin component 1
|
|
1.06827 -0.00321 -0.00321 0.05052 -0.00033 -0.00033
|
|
-0.00321 1.06827 -0.00321 -0.00033 0.05052 -0.00033
|
|
-0.00321 -0.00321 1.06827 -0.00033 -0.00033 0.05052
|
|
0.05052 -0.00033 -0.00033 0.00287 -0.00001 -0.00001
|
|
-0.00033 0.05052 -0.00033 -0.00001 0.00287 -0.00001
|
|
-0.00033 -0.00033 0.05052 -0.00001 -0.00001 0.00287
|
|
Atom # 4 - L=1 ONLY - Spin component 2
|
|
1.06824 -0.00320 -0.00320 0.05052 -0.00033 -0.00033
|
|
-0.00320 1.06824 -0.00320 -0.00033 0.05052 -0.00033
|
|
-0.00320 -0.00320 1.06824 -0.00033 -0.00033 0.05052
|
|
0.05052 -0.00033 -0.00033 0.00287 -0.00001 -0.00001
|
|
-0.00033 0.05052 -0.00033 -0.00001 0.00287 -0.00001
|
|
-0.00033 -0.00033 0.05052 -0.00001 -0.00001 0.00287
|
|
|
|
---------- DFT+U DATA ---------------------------------------------------
|
|
|
|
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
|
|
|
|
Atom 1. Occ. for lpawu and for spin 1 = 4.40952
|
|
Atom 1. Occ. for lpawu and for spin 2 = 4.23323
|
|
=> On atom 1, local Mag. for lpawu is -0.176283
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.91173 -0.01694 0.02064 -0.01694 0.00000
|
|
-0.01694 0.91173 -0.01032 -0.01694 0.01788
|
|
0.02064 -0.01032 0.83716 -0.01032 0.00000
|
|
-0.01694 -0.01694 -0.01032 0.91173 -0.01788
|
|
0.00000 0.01788 0.00000 -0.01788 0.83716
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.87789 -0.01089 0.00069 -0.01089 0.00000
|
|
-0.01089 0.87789 -0.00034 -0.01089 0.00059
|
|
0.00069 -0.00034 0.79979 -0.00034 0.00000
|
|
-0.01089 -0.01089 -0.00034 0.87789 -0.00059
|
|
0.00000 0.00059 0.00000 -0.00059 0.79979
|
|
|
|
|
|
====== For Atom 2, occupations for correlated orbitals. lpawu = 2
|
|
|
|
Atom 2. Occ. for lpawu and for spin 1 = 4.23043
|
|
Atom 2. Occ. for lpawu and for spin 2 = 4.40690
|
|
=> On atom 2, local Mag. for lpawu is 0.176472
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.87742 -0.01089 0.00065 -0.01089 0.00000
|
|
-0.01089 0.87742 -0.00032 -0.01089 0.00056
|
|
0.00065 -0.00032 0.79909 -0.00032 0.00000
|
|
-0.01089 -0.01089 -0.00032 0.87742 -0.00056
|
|
0.00000 0.00056 0.00000 -0.00056 0.79909
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.91135 -0.01694 0.02060 -0.01694 0.00000
|
|
-0.01694 0.91135 -0.01030 -0.01694 0.01784
|
|
0.02060 -0.01030 0.83643 -0.01030 0.00000
|
|
-0.01694 -0.01694 -0.01030 0.91135 -0.01784
|
|
0.00000 0.01784 0.00000 -0.01784 0.83643
|
|
|
|
|
|
====== For Atom 3, occupations for correlated orbitals. lpawu = 1
|
|
|
|
Atom 3. Occ. for lpawu and for spin 1 = 1.55465
|
|
Atom 3. Occ. for lpawu and for spin 2 = 1.55461
|
|
=> On atom 3, local Mag. for lpawu is -0.000048
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.51822 -0.00082 -0.00082
|
|
-0.00082 0.51822 -0.00082
|
|
-0.00082 -0.00082 0.51822
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.51820 -0.00081 -0.00081
|
|
-0.00081 0.51820 -0.00081
|
|
-0.00081 -0.00081 0.51820
|
|
|
|
|
|
====== For Atom 4, occupations for correlated orbitals. lpawu = 1
|
|
|
|
Atom 4. Occ. for lpawu and for spin 1 = 1.55465
|
|
Atom 4. Occ. for lpawu and for spin 2 = 1.55461
|
|
=> On atom 4, local Mag. for lpawu is -0.000048
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.51822 -0.00082 -0.00082
|
|
-0.00082 0.51822 -0.00082
|
|
-0.00082 -0.00082 0.51822
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.51820 -0.00081 -0.00081
|
|
-0.00081 0.51820 -0.00081
|
|
-0.00081 -0.00081 0.51820
|
|
|
|
|
|
|
|
|
|
---------- calculate U, (J) start ----------
|
|
|
|
All pawujat ok and equal to 1
|
|
macro_uj=1 and nspden=2: standard determination of Hubbard U-parameter
|
|
|
|
|
|
*********************************************************************
|
|
************************ Linear Response U ************************
|
|
|
|
Info printed for perturbed atom: 1
|
|
|
|
Perturbations Occupations
|
|
--------------- -----------------------------
|
|
alpha [eV] Unscreened Screened
|
|
--------------- -----------------------------
|
|
0.0000000000 8.6380182458 8.6380182458
|
|
-0.0500000000 8.6560314467 8.6427490199
|
|
|
|
Scalar response functions:
|
|
Chi0 [eV^-1]: -0.80059
|
|
Chi [eV^-1]: -0.09462
|
|
|
|
The scalar U from the two-point regression scheme is 9.32001 eV.
|
|
*********************************************************************
|
|
*********************************************************************
|
|
Note: For more reliable linear regressions of the response
|
|
matrices, it is advised that you have more than two points.
|
|
See the LRUJ protocol for more information.
|
|
|
|
|
|
URES ii nat r_max U(J)[eV] U_ASA[eV] U_inf[eV]
|
|
URES 1 1 0.00000 2.33000 1.87503 1.81378
|
|
URES 2 8 11.14400 8.16939 6.57418 6.35943
|
|
URES 3 27 12.45940 8.97527 7.22270 6.98675
|
|
URES 4 64 22.28800 9.17442 7.38296 7.14179
|
|
URES 5 125 24.28780 9.24546 7.44013 7.19708
|
|
URES 6 216 33.43200 9.27686 7.46540 7.22153
|
|
|
|
---------- calculate U, (J) end --------------
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.172E-14; max= 12.719E-12
|
|
reduced coordinates (array xred) for 4 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.500000000000 0.500000000000 0.500000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
0.750000000000 0.750000000000 0.750000000000
|
|
rms dE/dt= 1.4513E-03; max dE/dt= 2.0525E-03; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
3 0.002052470643 0.002052470643 0.002052470643
|
|
4 -0.002052470643 -0.002052470643 -0.002052470643
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 4.16991640368920 4.16991640368920 4.16991640368920
|
|
3 2.08495820184460 2.08495820184460 2.08495820184460
|
|
4 6.25487460553380 6.25487460553380 6.25487460553380
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
3 -0.00013023290883 -0.00013023290883 -0.00013023290883
|
|
4 0.00013023290883 0.00013023290883 0.00013023290883
|
|
frms,max,avg= 9.2088573E-05 1.3023291E-04 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
3 -0.00669684486766 -0.00669684486766 -0.00669684486766
|
|
4 0.00669684486766 0.00669684486766 0.00669684486766
|
|
frms,max,avg= 4.7353844E-03 6.6968449E-03 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.880000000000 7.880000000000 7.880000000000 bohr
|
|
= 4.169916403689 4.169916403689 4.169916403689 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.40768 Average Vxc (hartree)= -0.46905
|
|
Eigenvalues (hartree) for nkpt= 10 k points, SPIN UP:
|
|
kpt# 1, nband= 26, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
-4.13990 -4.13702 -2.37077 -2.33851 -2.33184 -2.33184 -2.30940 -2.30940
|
|
-0.40334 -0.35615 0.07022 0.21096 0.21096 0.22655 0.22655 0.25279
|
|
0.26163 0.26163 0.31910 0.31910 0.37475 0.38738 0.38738 0.39683
|
|
0.40071 0.43654
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues (hartree) for nkpt= 10 k points, SPIN DOWN:
|
|
kpt# 1, nband= 26, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
-4.14228 -4.13465 -2.37103 -2.33825 -2.33246 -2.33246 -2.30878 -2.30878
|
|
-0.40333 -0.35614 0.07022 0.21097 0.21097 0.22655 0.22655 0.25279
|
|
0.26163 0.26163 0.31910 0.31910 0.37478 0.38739 0.38739 0.39683
|
|
0.40069 0.43653
|
|
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 : 8.94818960907774E+01
|
|
hartree : 8.65592597754814E+01
|
|
xc : -2.18491558915143E+01
|
|
Ewald energy : -2.39331554544165E+02
|
|
psp_core : 1.04313020493122E+01
|
|
local_psp : -2.68603774711117E+02
|
|
spherical_terms : -2.03987767341422E+01
|
|
total_energy : -3.63710803965368E+02
|
|
total_energy_eV : -9.89707430073083E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 3, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -4.00290379971915E+01
|
|
Ewald energy : -2.39331554544165E+02
|
|
psp_core : 1.04313020493122E+01
|
|
xc_dc : -7.99992731699341E+01
|
|
spherical_terms : -1.47981216359272E+01
|
|
total_energy_dc : -3.63726685297906E+02
|
|
total_energy_dc_eV : -9.89750645376673E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.42475182E-01 sigma(3 2)= -4.87136612E-04
|
|
sigma(2 2)= 1.42475182E-01 sigma(3 1)= -4.87136612E-04
|
|
sigma(3 3)= 1.42475182E-01 sigma(2 1)= -4.87136612E-04
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -4.1918E+03 GPa]
|
|
- sigma(1 1)= 4.19176387E+03 sigma(3 2)= -1.43320515E+01
|
|
- sigma(2 2)= 4.19176387E+03 sigma(3 1)= -1.43320515E+01
|
|
- sigma(3 3)= 4.19176387E+03 sigma(2 1)= -1.43320515E+01
|
|
|
|
================================================================================
|
|
== DATASET 4 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 4, }
|
|
dimensions: {natom: 4, nkpt: 10, mband: 26, nsppol: 2, nspinor: 1, nspden: 2, mpw: 376, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: 20.0, }
|
|
electrons: {nelect: 4.80000000E+01, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename: getwfk from: ./tlruj_1.o_WFK
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 3.9400000 3.9400000 7.8800000 G(1)= -0.0634518 -0.0634518 0.1903553
|
|
R(2)= 7.8800000 3.9400000 3.9400000 G(2)= 0.1903553 -0.0634518 -0.0634518
|
|
R(3)= 3.9400000 7.8800000 3.9400000 G(3)= -0.0634518 0.1903553 -0.0634518
|
|
Unit cell volume ucvol= 2.4465194E+02 bohr^3
|
|
Angles (23,13,12)= 3.35573098E+01 3.35573098E+01 3.35573098E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.18911
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 40
|
|
ecut(hartree)= 20.000 => boxcut(ratio)= 2.06006
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file ./tlruj_1.o_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 368.875 368.830
|
|
|
|
|
|
******************************************
|
|
DFT+U Method used: FLL
|
|
******************************************
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 17, nstep: 30, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-09, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -363.69497467037 -3.637E+02 1.422E-08 5.078E-02
|
|
ETOT 2 -363.69557245531 -5.978E-04 1.316E-07 1.168E+00
|
|
ETOT 3 -363.69494015886 6.323E-04 4.555E-05 1.072E-03
|
|
ETOT 4 -363.69494111039 -9.515E-07 9.840E-08 3.917E-05
|
|
ETOT 5 -363.69494117247 -6.208E-08 3.071E-08 6.117E-05
|
|
ETOT 6 -363.69494118720 -1.473E-08 1.711E-09 3.891E-05
|
|
ETOT 7 -363.69494117653 1.067E-08 2.341E-09 7.586E-06
|
|
ETOT 8 -363.69494117635 1.783E-10 3.761E-11 7.713E-06
|
|
ETOT 9 -363.69494118032 -3.972E-09 9.976E-11 8.342E-06
|
|
ETOT 10 -363.69494119081 -1.049E-08 9.396E-10 3.229E-06
|
|
ETOT 11 -363.69494119855 -7.741E-09 1.473E-09 7.513E-07
|
|
ETOT 12 -363.69494120048 -1.932E-09 1.153E-10 1.973E-07
|
|
ETOT 13 -363.69494120328 -2.799E-09 4.707E-10 1.220E-07
|
|
ETOT 14 -363.69494120364 -3.575E-10 3.801E-11 9.369E-08
|
|
ETOT 15 -363.69494120392 -2.802E-10 2.797E-11 1.454E-08
|
|
ETOT 16 -363.69494120404 -1.176E-10 1.072E-11 9.968E-09
|
|
ETOT 17 -363.69494120409 -4.792E-11 5.400E-12 3.730E-10
|
|
|
|
At SCF step 17 nres2 = 3.73E-10 < tolvrs= 1.00E-09 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.42464714E-01 sigma(3 2)= -4.89478733E-04
|
|
sigma(2 2)= 1.42464714E-01 sigma(3 1)= -4.89478733E-04
|
|
sigma(3 3)= 1.42464714E-01 sigma(2 1)= -4.89478733E-04
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 4, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 3.9400000, 3.9400000, 7.8800000, ]
|
|
- [ 7.8800000, 3.9400000, 3.9400000, ]
|
|
- [ 3.9400000, 7.8800000, 3.9400000, ]
|
|
lattice_lengths: [ 9.65099, 9.65099, 9.65099, ]
|
|
lattice_angles: [ 33.557, 33.557, 33.557, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.4465194E+02
|
|
convergence: {deltae: -4.792E-11, res2: 3.730E-10, residm: 5.400E-12, diffor: null, }
|
|
etotal : -3.63694941E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 4.08504528E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.42464714E-01, -4.89478733E-04, -4.89478733E-04, ]
|
|
- [ -4.89478733E-04, 1.42464714E-01, -4.89478733E-04, ]
|
|
- [ -4.89478733E-04, -4.89478733E-04, 1.42464714E-01, ]
|
|
pressure_GPa: -4.1915E+03
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
|
|
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Ni]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, O]
|
|
- [ 7.5000E-01, 7.5000E-01, 7.5000E-01, O]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 1.32498266E-04, 1.32498266E-04, 1.32498266E-04, ]
|
|
- [ -1.32498266E-04, -1.32498266E-04, -1.32498266E-04, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 2.29493729E-04, mean: 1.14746864E-04, }
|
|
...
|
|
|
|
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 1.81432 8.022336 7.864412 15.886747 0.157924
|
|
2 1.81432 7.866440 8.024121 15.890561 -0.157681
|
|
3 1.41465 2.292330 2.292422 4.584752 -0.000092
|
|
4 1.41465 2.292330 2.292422 4.584752 -0.000092
|
|
---------------------------------------------------------------------
|
|
Sum: 20.473436 20.473377 40.946813 0.000059
|
|
Total magnetization (from the atomic spheres): 0.000059
|
|
Total magnetization (exact up - dn): 0.000000
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 12.717893955914498
|
|
Compensation charge over fine fft grid = 12.718180255862194
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
-2.33247 0.37596 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00171 -0.00171 0.00000 -0.00171 ...
|
|
0.37596 0.04437 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00034 0.00034 0.00000 0.00034 ...
|
|
0.00000 0.00000 -2.24365 -0.00127 -0.00127 0.82275 0.00077 0.00077 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00127 -2.24365 -0.00127 0.00077 0.82275 0.00077 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00127 -0.00127 -2.24365 0.00077 0.00077 0.82275 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.82275 0.00077 0.00077 0.36979 -0.00047 -0.00047 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00077 0.82275 0.00077 -0.00047 0.36979 -0.00047 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00077 0.00077 0.82275 -0.00047 -0.00047 0.36979 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00171 0.00034 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.91101 -0.00102 0.00094 -0.00102 ...
|
|
-0.00171 0.00034 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00102 -0.91101 -0.00047 -0.00102 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00094 -0.00047 -0.91229 -0.00047 ...
|
|
-0.00171 0.00034 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00102 -0.00102 -0.00047 -0.91101 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
-2.32864 0.37525 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00223 -0.00223 0.00000 -0.00223 ...
|
|
0.37525 0.04448 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00044 0.00044 0.00000 0.00044 ...
|
|
0.00000 0.00000 -2.24045 -0.00165 -0.00165 0.82095 0.00099 0.00099 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00165 -2.24045 -0.00165 0.00099 0.82095 0.00099 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00165 -0.00165 -2.24045 0.00099 0.00099 0.82095 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.82095 0.00099 0.00099 0.37086 -0.00060 -0.00060 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00099 0.82095 0.00099 -0.00060 0.37086 -0.00060 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00099 0.00099 0.82095 -0.00060 -0.00060 0.37086 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00223 0.00044 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.90823 -0.00114 0.00137 -0.00114 ...
|
|
-0.00223 0.00044 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00114 -0.90823 -0.00069 -0.00114 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00137 -0.00069 -0.90933 -0.00069 ...
|
|
-0.00223 0.00044 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00114 -0.00114 -0.00069 -0.90823 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 1
|
|
0.61336 -1.75550 0.00002 0.00002 0.00002 -0.00010 -0.00010 -0.00010
|
|
-1.75550 5.08489 -0.00004 -0.00004 -0.00004 0.00025 0.00025 0.00025
|
|
0.00002 -0.00004 -0.29395 -0.00002 -0.00002 0.88808 0.00011 0.00011
|
|
0.00002 -0.00004 -0.00002 -0.29395 -0.00002 0.00011 0.88808 0.00011
|
|
0.00002 -0.00004 -0.00002 -0.00002 -0.29395 0.00011 0.00011 0.88808
|
|
-0.00010 0.00025 0.88808 0.00011 0.00011 0.12028 -0.00056 -0.00056
|
|
-0.00010 0.00025 0.00011 0.88808 0.00011 -0.00056 0.12028 -0.00056
|
|
-0.00010 0.00025 0.00011 0.00011 0.88808 -0.00056 -0.00056 0.12028
|
|
Atom # 4 - Spin component 2
|
|
0.61337 -1.75551 -0.00001 -0.00001 -0.00001 0.00007 0.00007 0.00007
|
|
-1.75551 5.08492 0.00003 0.00003 0.00003 -0.00019 -0.00019 -0.00019
|
|
-0.00001 0.00003 -0.29395 -0.00002 -0.00002 0.88809 0.00011 0.00011
|
|
-0.00001 0.00003 -0.00002 -0.29395 -0.00002 0.00011 0.88809 0.00011
|
|
-0.00001 0.00003 -0.00002 -0.00002 -0.29395 0.00011 0.00011 0.88809
|
|
0.00007 -0.00019 0.88809 0.00011 0.00011 0.12023 -0.00055 -0.00055
|
|
0.00007 -0.00019 0.00011 0.88809 0.00011 -0.00055 0.12023 -0.00055
|
|
0.00007 -0.00019 0.00011 0.00011 0.88809 -0.00055 -0.00055 0.12023
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
0.97690 -0.16706 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00016 0.00000 -0.00016 ...
|
|
-0.16706 0.46117 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00409 -0.00409 0.00000 -0.00409 ...
|
|
0.00000 0.00000 1.06706 0.00002 0.00002 0.13566 0.00008 0.00008 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00002 1.06706 0.00002 0.00008 0.13566 0.00008 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00002 0.00002 1.06706 0.00008 0.00008 0.13566 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.13566 0.00008 0.00008 0.02463 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00008 0.13566 0.00008 0.00002 0.02463 0.00002 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00008 0.00008 0.13566 0.00002 0.00002 0.02463 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00016 -0.00409 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.15418 -0.02175 0.02666 -0.02175 ...
|
|
-0.00016 -0.00409 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02175 1.15418 -0.01333 -0.02175 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02666 -0.01333 1.05835 -0.01333 ...
|
|
-0.00016 -0.00409 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02175 -0.02175 -0.01333 1.15418 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.97682 -0.16754 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00011 0.00000 -0.00011 ...
|
|
-0.16754 0.46102 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00055 -0.00055 0.00000 -0.00055 ...
|
|
0.00000 0.00000 1.06703 0.00003 0.00003 0.13555 0.00012 0.00012 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00003 1.06703 0.00003 0.00012 0.13555 0.00012 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00003 0.00003 1.06703 0.00012 0.00012 0.13555 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.13555 0.00012 0.00012 0.02455 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00012 0.13555 0.00012 0.00004 0.02455 0.00004 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00012 0.00012 0.13555 0.00004 0.00004 0.02455 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00011 -0.00055 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.10934 -0.01422 0.00057 -0.01422 ...
|
|
-0.00011 -0.00055 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01422 1.10934 -0.00029 -0.01422 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00057 -0.00029 1.01054 -0.00029 ...
|
|
-0.00011 -0.00055 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01422 -0.01422 -0.00029 1.10934 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 1
|
|
1.01160 0.01395 -0.00073 -0.00073 -0.00073 0.00003 0.00003 0.00003
|
|
0.01395 0.00120 0.00012 0.00012 0.00012 -0.00000 -0.00000 -0.00000
|
|
-0.00073 0.00012 1.06834 -0.00318 -0.00318 0.05053 -0.00033 -0.00033
|
|
-0.00073 0.00012 -0.00318 1.06834 -0.00318 -0.00033 0.05053 -0.00033
|
|
-0.00073 0.00012 -0.00318 -0.00318 1.06834 -0.00033 -0.00033 0.05053
|
|
0.00003 -0.00000 0.05053 -0.00033 -0.00033 0.00287 -0.00001 -0.00001
|
|
0.00003 -0.00000 -0.00033 0.05053 -0.00033 -0.00001 0.00287 -0.00001
|
|
0.00003 -0.00000 -0.00033 -0.00033 0.05053 -0.00001 -0.00001 0.00287
|
|
Atom # 4 - Spin component 2
|
|
1.01162 0.01395 0.00083 0.00083 0.00083 -0.00003 -0.00003 -0.00003
|
|
0.01395 0.00120 -0.00015 -0.00015 -0.00015 -0.00000 -0.00000 -0.00000
|
|
0.00083 -0.00015 1.06837 -0.00319 -0.00319 0.05053 -0.00033 -0.00033
|
|
0.00083 -0.00015 -0.00319 1.06837 -0.00319 -0.00033 0.05053 -0.00033
|
|
0.00083 -0.00015 -0.00319 -0.00319 1.06837 -0.00033 -0.00033 0.05053
|
|
-0.00003 -0.00000 0.05053 -0.00033 -0.00033 0.00287 -0.00001 -0.00001
|
|
-0.00003 -0.00000 -0.00033 0.05053 -0.00033 -0.00001 0.00287 -0.00001
|
|
-0.00003 -0.00000 -0.00033 -0.00033 0.05053 -0.00001 -0.00001 0.00287
|
|
|
|
"PAW+U" part of augmentation waves occupancies Rhoij:
|
|
Atom # 1 - L=2 ONLY - Spin component 1
|
|
1.15418 -0.02175 0.02666 -0.02175 0.00000 0.42901 -0.00884 0.01032 -0.00884 0.00000
|
|
-0.02175 1.15418 -0.01333 -0.02175 0.02309 -0.00884 0.42901 -0.00516 -0.00884 0.00894
|
|
0.02666 -0.01333 1.05835 -0.01333 0.00000 0.01204 -0.00602 0.39131 -0.00602 0.00000
|
|
-0.02175 -0.02175 -0.01333 1.15418 -0.02309 -0.00884 -0.00884 -0.00516 0.42901 -0.00894
|
|
0.00000 0.02309 0.00000 -0.02309 1.05835 0.00000 0.01042 0.00000 -0.01042 0.39131
|
|
0.42901 -0.00884 0.01204 -0.00884 0.00000 0.16405 -0.00362 0.00472 -0.00362 0.00000
|
|
-0.00884 0.42901 -0.00602 -0.00884 0.01042 -0.00362 0.16405 -0.00236 -0.00362 0.00408
|
|
0.01032 -0.00516 0.39131 -0.00516 0.00000 0.00472 -0.00236 0.15168 -0.00236 0.00000
|
|
-0.00884 -0.00884 -0.00602 0.42901 -0.01042 -0.00362 -0.00362 -0.00236 0.16405 -0.00408
|
|
0.00000 0.00894 0.00000 -0.00894 0.39131 0.00000 0.00408 0.00000 -0.00408 0.15168
|
|
Atom # 1 - L=2 ONLY - Spin component 2
|
|
1.10934 -0.01422 0.00057 -0.01422 0.00000 0.40850 -0.00560 -0.00025 -0.00560 0.00000
|
|
-0.01422 1.10934 -0.00029 -0.01422 0.00050 -0.00560 0.40850 0.00013 -0.00560 -0.00022
|
|
0.00057 -0.00029 1.01054 -0.00029 0.00000 -0.00046 0.00023 0.37315 0.00023 0.00000
|
|
-0.01422 -0.01422 -0.00029 1.10934 -0.00050 -0.00560 -0.00560 0.00013 0.40850 0.00022
|
|
0.00000 0.00050 0.00000 -0.00050 1.01054 0.00000 -0.00040 0.00000 0.00040 0.37315
|
|
0.40850 -0.00560 -0.00046 -0.00560 0.00000 0.15465 -0.00223 -0.00033 -0.00223 0.00000
|
|
-0.00560 0.40850 0.00023 -0.00560 -0.00040 -0.00223 0.15465 0.00017 -0.00223 -0.00029
|
|
-0.00025 0.00013 0.37315 0.00013 0.00000 -0.00033 0.00017 0.14474 0.00017 0.00000
|
|
-0.00560 -0.00560 0.00023 0.40850 0.00040 -0.00223 -0.00223 0.00017 0.15465 0.00029
|
|
0.00000 -0.00022 0.00000 0.00022 0.37315 0.00000 -0.00029 0.00000 0.00029 0.14474
|
|
Atom # 2 - L=2 ONLY - Spin component 1
|
|
1.11000 -0.01416 0.00063 -0.01416 0.00000 0.40884 -0.00557 -0.00021 -0.00557 0.00000
|
|
-0.01416 1.11000 -0.00032 -0.01416 0.00055 -0.00557 0.40884 0.00011 -0.00557 -0.00019
|
|
0.00063 -0.00032 1.01144 -0.00032 0.00000 -0.00041 0.00021 0.37353 0.00021 0.00000
|
|
-0.01416 -0.01416 -0.00032 1.11000 -0.00055 -0.00557 -0.00557 0.00011 0.40884 0.00019
|
|
0.00000 0.00055 0.00000 -0.00055 1.01144 0.00000 -0.00036 0.00000 0.00036 0.37353
|
|
0.40884 -0.00557 -0.00041 -0.00557 0.00000 0.15481 -0.00222 -0.00031 -0.00222 0.00000
|
|
-0.00557 0.40884 0.00021 -0.00557 -0.00036 -0.00222 0.15481 0.00015 -0.00222 -0.00027
|
|
-0.00021 0.00011 0.37353 0.00011 0.00000 -0.00031 0.00015 0.14489 0.00015 0.00000
|
|
-0.00557 -0.00557 0.00021 0.40884 0.00036 -0.00222 -0.00222 0.00015 0.15481 0.00027
|
|
0.00000 -0.00019 0.00000 0.00019 0.37353 0.00000 -0.00027 0.00000 0.00027 0.14489
|
|
Atom # 2 - L=2 ONLY - Spin component 2
|
|
1.15467 -0.02177 0.02672 -0.02177 0.00000 0.42925 -0.00885 0.01036 -0.00885 0.00000
|
|
-0.02177 1.15467 -0.01336 -0.02177 0.02314 -0.00885 0.42925 -0.00518 -0.00885 0.00897
|
|
0.02672 -0.01336 1.05928 -0.01336 0.00000 0.01208 -0.00604 0.39170 -0.00604 0.00000
|
|
-0.02177 -0.02177 -0.01336 1.15467 -0.02314 -0.00885 -0.00885 -0.00518 0.42925 -0.00897
|
|
0.00000 0.02314 0.00000 -0.02314 1.05928 0.00000 0.01046 0.00000 -0.01046 0.39170
|
|
0.42925 -0.00885 0.01208 -0.00885 0.00000 0.16415 -0.00363 0.00474 -0.00363 0.00000
|
|
-0.00885 0.42925 -0.00604 -0.00885 0.01046 -0.00363 0.16415 -0.00237 -0.00363 0.00410
|
|
0.01036 -0.00518 0.39170 -0.00518 0.00000 0.00474 -0.00237 0.15184 -0.00237 0.00000
|
|
-0.00885 -0.00885 -0.00604 0.42925 -0.01046 -0.00363 -0.00363 -0.00237 0.16415 -0.00410
|
|
0.00000 0.00897 0.00000 -0.00897 0.39170 0.00000 0.00410 0.00000 -0.00410 0.15184
|
|
Atom # 3 - L=1 ONLY - Spin component 1
|
|
1.06834 -0.00318 -0.00318 0.05053 -0.00033 -0.00033
|
|
-0.00318 1.06834 -0.00318 -0.00033 0.05053 -0.00033
|
|
-0.00318 -0.00318 1.06834 -0.00033 -0.00033 0.05053
|
|
0.05053 -0.00033 -0.00033 0.00287 -0.00001 -0.00001
|
|
-0.00033 0.05053 -0.00033 -0.00001 0.00287 -0.00001
|
|
-0.00033 -0.00033 0.05053 -0.00001 -0.00001 0.00287
|
|
Atom # 3 - L=1 ONLY - Spin component 2
|
|
1.06837 -0.00319 -0.00319 0.05053 -0.00033 -0.00033
|
|
-0.00319 1.06837 -0.00319 -0.00033 0.05053 -0.00033
|
|
-0.00319 -0.00319 1.06837 -0.00033 -0.00033 0.05053
|
|
0.05053 -0.00033 -0.00033 0.00287 -0.00001 -0.00001
|
|
-0.00033 0.05053 -0.00033 -0.00001 0.00287 -0.00001
|
|
-0.00033 -0.00033 0.05053 -0.00001 -0.00001 0.00287
|
|
Atom # 4 - L=1 ONLY - Spin component 1
|
|
1.06834 -0.00318 -0.00318 0.05053 -0.00033 -0.00033
|
|
-0.00318 1.06834 -0.00318 -0.00033 0.05053 -0.00033
|
|
-0.00318 -0.00318 1.06834 -0.00033 -0.00033 0.05053
|
|
0.05053 -0.00033 -0.00033 0.00287 -0.00001 -0.00001
|
|
-0.00033 0.05053 -0.00033 -0.00001 0.00287 -0.00001
|
|
-0.00033 -0.00033 0.05053 -0.00001 -0.00001 0.00287
|
|
Atom # 4 - L=1 ONLY - Spin component 2
|
|
1.06837 -0.00319 -0.00319 0.05053 -0.00033 -0.00033
|
|
-0.00319 1.06837 -0.00319 -0.00033 0.05053 -0.00033
|
|
-0.00319 -0.00319 1.06837 -0.00033 -0.00033 0.05053
|
|
0.05053 -0.00033 -0.00033 0.00287 -0.00001 -0.00001
|
|
-0.00033 0.05053 -0.00033 -0.00001 0.00287 -0.00001
|
|
-0.00033 -0.00033 0.05053 -0.00001 -0.00001 0.00287
|
|
|
|
---------- DFT+U DATA ---------------------------------------------------
|
|
|
|
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
|
|
|
|
Atom 1. Occ. for lpawu and for spin 1 = 4.40560
|
|
Atom 1. Occ. for lpawu and for spin 2 = 4.22762
|
|
=> On atom 1, local Mag. for lpawu is -0.177977
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.91110 -0.01694 0.02066 -0.01694 0.00000
|
|
-0.01694 0.91110 -0.01033 -0.01694 0.01789
|
|
0.02066 -0.01033 0.83615 -0.01033 0.00000
|
|
-0.01694 -0.01694 -0.01033 0.91110 -0.01789
|
|
0.00000 0.01789 0.00000 -0.01789 0.83615
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.87685 -0.01113 0.00062 -0.01113 0.00000
|
|
-0.01113 0.87685 -0.00031 -0.01113 0.00054
|
|
0.00062 -0.00031 0.79854 -0.00031 0.00000
|
|
-0.01113 -0.01113 -0.00031 0.87685 -0.00054
|
|
0.00000 0.00054 0.00000 -0.00054 0.79854
|
|
|
|
|
|
====== For Atom 2, occupations for correlated orbitals. lpawu = 2
|
|
|
|
Atom 2. Occ. for lpawu and for spin 1 = 4.23050
|
|
Atom 2. Occ. for lpawu and for spin 2 = 4.40815
|
|
=> On atom 2, local Mag. for lpawu is 0.177653
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.87734 -0.01108 0.00066 -0.01108 0.00000
|
|
-0.01108 0.87734 -0.00033 -0.01108 0.00057
|
|
0.00066 -0.00033 0.79923 -0.00033 0.00000
|
|
-0.01108 -0.01108 -0.00033 0.87734 -0.00057
|
|
0.00000 0.00057 0.00000 -0.00057 0.79923
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.91147 -0.01696 0.02070 -0.01696 0.00000
|
|
-0.01696 0.91147 -0.01035 -0.01696 0.01793
|
|
0.02070 -0.01035 0.83688 -0.01035 0.00000
|
|
-0.01696 -0.01696 -0.01035 0.91147 -0.01793
|
|
0.00000 0.01793 0.00000 -0.01793 0.83688
|
|
|
|
|
|
====== For Atom 3, occupations for correlated orbitals. lpawu = 1
|
|
|
|
Atom 3. Occ. for lpawu and for spin 1 = 1.55467
|
|
Atom 3. Occ. for lpawu and for spin 2 = 1.55472
|
|
=> On atom 3, local Mag. for lpawu is 0.000050
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.51822 -0.00081 -0.00081
|
|
-0.00081 0.51822 -0.00081
|
|
-0.00081 -0.00081 0.51822
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.51824 -0.00081 -0.00081
|
|
-0.00081 0.51824 -0.00081
|
|
-0.00081 -0.00081 0.51824
|
|
|
|
|
|
====== For Atom 4, occupations for correlated orbitals. lpawu = 1
|
|
|
|
Atom 4. Occ. for lpawu and for spin 1 = 1.55467
|
|
Atom 4. Occ. for lpawu and for spin 2 = 1.55472
|
|
=> On atom 4, local Mag. for lpawu is 0.000050
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.51822 -0.00081 -0.00081
|
|
-0.00081 0.51822 -0.00081
|
|
-0.00081 -0.00081 0.51822
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.51824 -0.00081 -0.00081
|
|
-0.00081 0.51824 -0.00081
|
|
-0.00081 -0.00081 0.51824
|
|
|
|
|
|
|
|
|
|
---------- calculate U, (J) start ----------
|
|
|
|
All pawujat ok and equal to 1
|
|
macro_uj=1 and nspden=2: standard determination of Hubbard U-parameter
|
|
|
|
|
|
*********************************************************************
|
|
************************ Linear Response U ************************
|
|
|
|
Info printed for perturbed atom: 1
|
|
|
|
Perturbations Occupations
|
|
--------------- -----------------------------
|
|
alpha [eV] Unscreened Screened
|
|
--------------- -----------------------------
|
|
0.0000000000 8.6380182458 8.6380182458
|
|
0.0500000000 8.6192514483 8.6332175012
|
|
|
|
Scalar response functions:
|
|
Chi0 [eV^-1]: -0.83408
|
|
Chi [eV^-1]: -0.09601
|
|
|
|
The scalar U from the two-point regression scheme is 9.21613 eV.
|
|
*********************************************************************
|
|
*********************************************************************
|
|
Note: For more reliable linear regressions of the response
|
|
matrices, it is advised that you have more than two points.
|
|
See the LRUJ protocol for more information.
|
|
|
|
|
|
URES ii nat r_max U(J)[eV] U_ASA[eV] U_inf[eV]
|
|
URES 1 1 0.00000 2.30403 1.85413 1.79356
|
|
URES 2 8 11.14400 8.07833 6.50090 6.28854
|
|
URES 3 27 12.45940 8.87522 7.14219 6.90888
|
|
URES 4 64 22.28800 9.07216 7.30067 7.06218
|
|
URES 5 125 24.28780 9.14240 7.35720 7.11686
|
|
URES 6 216 33.43200 9.17346 7.38219 7.14104
|
|
|
|
---------- calculate U, (J) end --------------
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 32.650E-14; max= 53.996E-13
|
|
reduced coordinates (array xred) for 4 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.500000000000 0.500000000000 0.500000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
0.750000000000 0.750000000000 0.750000000000
|
|
rms dE/dt= 1.4766E-03; max dE/dt= 2.0882E-03; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
3 -0.002088172673 -0.002088172673 -0.002088172673
|
|
4 0.002088172673 0.002088172673 0.002088172673
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 4.16991640368920 4.16991640368920 4.16991640368920
|
|
3 2.08495820184460 2.08495820184460 2.08495820184460
|
|
4 6.25487460553380 6.25487460553380 6.25487460553380
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
3 0.00013249826606 0.00013249826606 0.00013249826606
|
|
4 -0.00013249826606 -0.00013249826606 -0.00013249826606
|
|
frms,max,avg= 9.3690422E-05 1.3249827E-04 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
3 0.00681333421004 0.00681333421004 0.00681333421004
|
|
4 -0.00681333421004 -0.00681333421004 -0.00681333421004
|
|
frms,max,avg= 4.8177548E-03 6.8133342E-03 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.880000000000 7.880000000000 7.880000000000 bohr
|
|
= 4.169916403689 4.169916403689 4.169916403689 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.40850 Average Vxc (hartree)= -0.46912
|
|
Eigenvalues (hartree) for nkpt= 10 k points, SPIN UP:
|
|
kpt# 1, nband= 26, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
-4.14374 -4.13607 -2.37239 -2.33959 -2.33377 -2.33377 -2.31007 -2.31007
|
|
-0.40313 -0.35590 0.07034 0.21141 0.21141 0.22739 0.22739 0.25301
|
|
0.26198 0.26198 0.31991 0.31991 0.37558 0.38825 0.38825 0.39763
|
|
0.40073 0.43735
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues (hartree) for nkpt= 10 k points, SPIN DOWN:
|
|
kpt# 1, nband= 26, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
-4.14136 -4.13845 -2.37212 -2.33984 -2.33314 -2.33314 -2.31069 -2.31069
|
|
-0.40313 -0.35590 0.07034 0.21141 0.21141 0.22739 0.22739 0.25301
|
|
0.26197 0.26197 0.31991 0.31991 0.37556 0.38825 0.38825 0.39763
|
|
0.40077 0.43736
|
|
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 : 8.94669717773755E+01
|
|
hartree : 8.65267496903255E+01
|
|
xc : -2.18476794816370E+01
|
|
Ewald energy : -2.39331554544165E+02
|
|
psp_core : 1.04313020493122E+01
|
|
local_psp : -2.68557569782344E+02
|
|
spherical_terms : -2.03990180062997E+01
|
|
total_energy : -3.63710798297433E+02
|
|
total_energy_eV : -9.89707414649847E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 4, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -4.00328213913365E+01
|
|
Ewald energy : -2.39331554544165E+02
|
|
psp_core : 1.04313020493122E+01
|
|
xc_dc : -7.99671660326237E+01
|
|
spherical_terms : -1.47947012852722E+01
|
|
total_energy_dc : -3.63694941204085E+02
|
|
total_energy_dc_eV : -9.89664265304450E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.42464714E-01 sigma(3 2)= -4.89478733E-04
|
|
sigma(2 2)= 1.42464714E-01 sigma(3 1)= -4.89478733E-04
|
|
sigma(3 3)= 1.42464714E-01 sigma(2 1)= -4.89478733E-04
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -4.1915E+03 GPa]
|
|
- sigma(1 1)= 4.19145588E+03 sigma(3 2)= -1.44009591E+01
|
|
- sigma(2 2)= 4.19145588E+03 sigma(3 1)= -1.44009591E+01
|
|
- sigma(3 3)= 4.19145588E+03 sigma(2 1)= -1.44009591E+01
|
|
|
|
================================================================================
|
|
== DATASET 5 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 5, }
|
|
dimensions: {natom: 4, nkpt: 10, mband: 26, nsppol: 2, nspinor: 1, nspden: 2, mpw: 376, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: 20.0, }
|
|
electrons: {nelect: 4.80000000E+01, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename: getwfk from: ./tlruj_1.o_WFK
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 3.9400000 3.9400000 7.8800000 G(1)= -0.0634518 -0.0634518 0.1903553
|
|
R(2)= 7.8800000 3.9400000 3.9400000 G(2)= 0.1903553 -0.0634518 -0.0634518
|
|
R(3)= 3.9400000 7.8800000 3.9400000 G(3)= -0.0634518 0.1903553 -0.0634518
|
|
Unit cell volume ucvol= 2.4465194E+02 bohr^3
|
|
Angles (23,13,12)= 3.35573098E+01 3.35573098E+01 3.35573098E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.18911
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 40
|
|
ecut(hartree)= 20.000 => boxcut(ratio)= 2.06006
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file ./tlruj_1.o_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 368.875 368.830
|
|
|
|
|
|
******************************************
|
|
DFT+U Method used: FLL
|
|
******************************************
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 5, }
|
|
solver: {iscf: 17, nstep: 30, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-09, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -363.67922154433 -3.637E+02 5.914E-08 2.311E-01
|
|
ETOT 2 -363.68213345792 -2.912E-03 5.813E-07 4.661E+00
|
|
ETOT 3 -363.67908298788 3.050E-03 1.930E-04 1.244E-02
|
|
ETOT 4 -363.67908195238 1.035E-06 5.630E-07 6.073E-04
|
|
ETOT 5 -363.67908203699 -8.462E-08 3.281E-07 1.308E-04
|
|
ETOT 6 -363.67908228985 -2.529E-07 2.570E-08 1.486E-04
|
|
ETOT 7 -363.67908227737 1.248E-08 1.661E-08 3.523E-05
|
|
ETOT 8 -363.67908229015 -1.278E-08 2.671E-09 3.097E-05
|
|
ETOT 9 -363.67908231464 -2.449E-08 2.988E-09 2.349E-05
|
|
ETOT 10 -363.67908238539 -7.075E-08 5.235E-09 2.201E-05
|
|
ETOT 11 -363.67908241952 -3.413E-08 1.977E-08 1.513E-06
|
|
ETOT 12 -363.67908243720 -1.769E-08 1.259E-09 2.766E-07
|
|
ETOT 13 -363.67908244056 -3.361E-09 1.427E-09 1.039E-07
|
|
ETOT 14 -363.67908244288 -2.319E-09 2.806E-10 1.292E-08
|
|
ETOT 15 -363.67908244305 -1.688E-10 2.330E-10 5.457E-09
|
|
ETOT 16 -363.67908244312 -7.310E-11 5.206E-11 1.050E-09
|
|
ETOT 17 -363.67908244313 -8.640E-12 3.529E-11 6.782E-10
|
|
|
|
At SCF step 17 nres2 = 6.78E-10 < tolvrs= 1.00E-09 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.42458350E-01 sigma(3 2)= -4.91229279E-04
|
|
sigma(2 2)= 1.42458350E-01 sigma(3 1)= -4.91229279E-04
|
|
sigma(3 3)= 1.42458350E-01 sigma(2 1)= -4.91229279E-04
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 5, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 3.9400000, 3.9400000, 7.8800000, ]
|
|
- [ 7.8800000, 3.9400000, 3.9400000, ]
|
|
- [ 3.9400000, 7.8800000, 3.9400000, ]
|
|
lattice_lengths: [ 9.65099, 9.65099, 9.65099, ]
|
|
lattice_angles: [ 33.557, 33.557, 33.557, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.4465194E+02
|
|
convergence: {deltae: -8.640E-12, res2: 6.782E-10, residm: 3.529E-11, diffor: null, }
|
|
etotal : -3.63679082E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 4.08931266E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.42458350E-01, -4.91229279E-04, -4.91229279E-04, ]
|
|
- [ -4.91229279E-04, 1.42458350E-01, -4.91229279E-04, ]
|
|
- [ -4.91229279E-04, -4.91229279E-04, 1.42458350E-01, ]
|
|
pressure_GPa: -4.1913E+03
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
|
|
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Ni]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, O]
|
|
- [ 7.5000E-01, 7.5000E-01, 7.5000E-01, O]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -5.42101086E-20, 2.71050543E-20, -0.00000000E+00, ]
|
|
- [ -5.42101086E-20, 2.71050543E-20, -0.00000000E+00, ]
|
|
- [ 2.65776024E-04, 2.65776024E-04, 2.65776024E-04, ]
|
|
- [ -2.65776024E-04, -2.65776024E-04, -2.65776024E-04, ]
|
|
force_length_stats: {min: 6.06087440E-20, max: 4.60337577E-04, mean: 2.30168789E-04, }
|
|
...
|
|
|
|
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 1.81432 8.021144 7.862221 15.883365 0.158923
|
|
2 1.81432 7.866357 8.024650 15.891007 -0.158293
|
|
3 1.41465 2.292341 2.292552 4.584894 -0.000211
|
|
4 1.41465 2.292341 2.292552 4.584894 -0.000211
|
|
---------------------------------------------------------------------
|
|
Sum: 20.472184 20.471975 40.944159 0.000208
|
|
Total magnetization (from the atomic spheres): 0.000208
|
|
Total magnetization (exact up - dn): 0.000000
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 12.716914199089153
|
|
Compensation charge over fine fft grid = 12.717201808619643
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
-2.33345 0.37622 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00172 -0.00172 0.00000 -0.00172 ...
|
|
0.37622 0.04433 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00034 0.00034 0.00000 0.00034 ...
|
|
0.00000 0.00000 -2.24455 -0.00127 -0.00127 0.82343 0.00078 0.00078 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00127 -2.24455 -0.00127 0.00078 0.82343 0.00078 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00127 -0.00127 -2.24455 0.00078 0.00078 0.82343 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.82343 0.00078 0.00078 0.36934 -0.00047 -0.00047 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00078 0.82343 0.00078 -0.00047 0.36934 -0.00047 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00078 0.00078 0.82343 -0.00047 -0.00047 0.36934 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00172 0.00034 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.91037 -0.00103 0.00094 -0.00103 ...
|
|
-0.00172 0.00034 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00103 -0.91037 -0.00047 -0.00103 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00094 -0.00047 -0.91166 -0.00047 ...
|
|
-0.00172 0.00034 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00103 -0.00103 -0.00047 -0.91037 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
-2.32960 0.37551 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00223 -0.00223 0.00000 -0.00223 ...
|
|
0.37551 0.04443 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00044 0.00044 0.00000 0.00044 ...
|
|
0.00000 0.00000 -2.24132 -0.00165 -0.00165 0.82163 0.00099 0.00099 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00165 -2.24132 -0.00165 0.00099 0.82163 0.00099 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00165 -0.00165 -2.24132 0.00099 0.00099 0.82163 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.82163 0.00099 0.00099 0.37042 -0.00060 -0.00060 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00099 0.82163 0.00099 -0.00060 0.37042 -0.00060 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00099 0.00099 0.82163 -0.00060 -0.00060 0.37042 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00223 0.00044 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.90758 -0.00114 0.00137 -0.00114 ...
|
|
-0.00223 0.00044 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00114 -0.90758 -0.00069 -0.00114 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00137 -0.00069 -0.90867 -0.00069 ...
|
|
-0.00223 0.00044 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00114 -0.00114 -0.00069 -0.90758 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 1
|
|
0.61335 -1.75544 0.00002 0.00002 0.00002 -0.00011 -0.00011 -0.00011
|
|
-1.75544 5.08470 -0.00004 -0.00004 -0.00004 0.00029 0.00029 0.00029
|
|
0.00002 -0.00004 -0.29392 -0.00002 -0.00002 0.88790 0.00011 0.00011
|
|
0.00002 -0.00004 -0.00002 -0.29392 -0.00002 0.00011 0.88790 0.00011
|
|
0.00002 -0.00004 -0.00002 -0.00002 -0.29392 0.00011 0.00011 0.88790
|
|
-0.00011 0.00029 0.88790 0.00011 0.00011 0.12123 -0.00056 -0.00056
|
|
-0.00011 0.00029 0.00011 0.88790 0.00011 -0.00056 0.12123 -0.00056
|
|
-0.00011 0.00029 0.00011 0.00011 0.88790 -0.00056 -0.00056 0.12123
|
|
Atom # 4 - Spin component 2
|
|
0.61335 -1.75547 -0.00001 -0.00001 -0.00001 0.00006 0.00006 0.00006
|
|
-1.75547 5.08478 0.00003 0.00003 0.00003 -0.00017 -0.00017 -0.00017
|
|
-0.00001 0.00003 -0.29392 -0.00002 -0.00002 0.88792 0.00011 0.00011
|
|
-0.00001 0.00003 -0.00002 -0.29392 -0.00002 0.00011 0.88792 0.00011
|
|
-0.00001 0.00003 -0.00002 -0.00002 -0.29392 0.00011 0.00011 0.88792
|
|
0.00006 -0.00017 0.88792 0.00011 0.00011 0.12112 -0.00055 -0.00055
|
|
0.00006 -0.00017 0.00011 0.88792 0.00011 -0.00055 0.12112 -0.00055
|
|
0.00006 -0.00017 0.00011 0.00011 0.88792 -0.00055 -0.00055 0.12112
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
0.97687 -0.16719 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00017 0.00000 -0.00017 ...
|
|
-0.16719 0.46268 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00442 -0.00442 0.00000 -0.00442 ...
|
|
0.00000 0.00000 1.06707 0.00002 0.00002 0.13560 0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00002 1.06707 0.00002 0.00007 0.13560 0.00007 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00002 0.00002 1.06707 0.00007 0.00007 0.13560 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.13560 0.00007 0.00007 0.02463 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00007 0.13560 0.00007 0.00002 0.02463 0.00002 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00007 0.00007 0.13560 0.00002 0.00002 0.02463 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00017 -0.00442 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.15379 -0.02175 0.02667 -0.02175 ...
|
|
-0.00017 -0.00442 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02175 1.15379 -0.01334 -0.02175 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02667 -0.01334 1.05774 -0.01334 ...
|
|
-0.00017 -0.00442 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02175 -0.02175 -0.01334 1.15379 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.97680 -0.16763 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00009 0.00000 -0.00009 ...
|
|
-0.16763 0.46353 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00011 0.00000 -0.00011 ...
|
|
0.00000 0.00000 1.06704 0.00003 0.00003 0.13549 0.00012 0.00012 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00003 1.06704 0.00003 0.00012 0.13549 0.00012 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00003 0.00003 1.06704 0.00012 0.00012 0.13549 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.13549 0.00012 0.00012 0.02455 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00012 0.13549 0.00012 0.00004 0.02455 0.00004 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00012 0.00012 0.13549 0.00004 0.00004 0.02455 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00009 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.10853 -0.01449 0.00051 -0.01449 ...
|
|
-0.00009 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01449 1.10853 -0.00026 -0.01449 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00051 -0.00026 1.00973 -0.00026 ...
|
|
-0.00009 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01449 -0.01449 -0.00026 1.10853 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 1
|
|
1.01162 0.01395 -0.00072 -0.00072 -0.00072 0.00003 0.00003 0.00003
|
|
0.01395 0.00120 0.00011 0.00011 0.00011 -0.00000 -0.00000 -0.00000
|
|
-0.00072 0.00011 1.06836 -0.00317 -0.00317 0.05053 -0.00033 -0.00033
|
|
-0.00072 0.00011 -0.00317 1.06836 -0.00317 -0.00033 0.05053 -0.00033
|
|
-0.00072 0.00011 -0.00317 -0.00317 1.06836 -0.00033 -0.00033 0.05053
|
|
0.00003 -0.00000 0.05053 -0.00033 -0.00033 0.00287 -0.00001 -0.00001
|
|
0.00003 -0.00000 -0.00033 0.05053 -0.00033 -0.00001 0.00287 -0.00001
|
|
0.00003 -0.00000 -0.00033 -0.00033 0.05053 -0.00001 -0.00001 0.00287
|
|
Atom # 4 - Spin component 2
|
|
1.01169 0.01394 0.00092 0.00092 0.00092 -0.00003 -0.00003 -0.00003
|
|
0.01394 0.00120 -0.00017 -0.00017 -0.00017 -0.00000 -0.00000 -0.00000
|
|
0.00092 -0.00017 1.06841 -0.00318 -0.00318 0.05053 -0.00033 -0.00033
|
|
0.00092 -0.00017 -0.00318 1.06841 -0.00318 -0.00033 0.05053 -0.00033
|
|
0.00092 -0.00017 -0.00318 -0.00318 1.06841 -0.00033 -0.00033 0.05053
|
|
-0.00003 -0.00000 0.05053 -0.00033 -0.00033 0.00287 -0.00001 -0.00001
|
|
-0.00003 -0.00000 -0.00033 0.05053 -0.00033 -0.00001 0.00287 -0.00001
|
|
-0.00003 -0.00000 -0.00033 -0.00033 0.05053 -0.00001 -0.00001 0.00287
|
|
|
|
"PAW+U" part of augmentation waves occupancies Rhoij:
|
|
Atom # 1 - L=2 ONLY - Spin component 1
|
|
1.15379 -0.02175 0.02667 -0.02175 0.00000 0.42883 -0.00885 0.01032 -0.00885 0.00000
|
|
-0.02175 1.15379 -0.01334 -0.02175 0.02310 -0.00885 0.42883 -0.00516 -0.00885 0.00894
|
|
0.02667 -0.01334 1.05774 -0.01334 0.00000 0.01204 -0.00602 0.39104 -0.00602 0.00000
|
|
-0.02175 -0.02175 -0.01334 1.15379 -0.02310 -0.00885 -0.00885 -0.00516 0.42883 -0.00894
|
|
0.00000 0.02310 0.00000 -0.02310 1.05774 0.00000 0.01043 0.00000 -0.01043 0.39104
|
|
0.42883 -0.00885 0.01204 -0.00885 0.00000 0.16397 -0.00363 0.00472 -0.00363 0.00000
|
|
-0.00885 0.42883 -0.00602 -0.00885 0.01043 -0.00363 0.16397 -0.00236 -0.00363 0.00408
|
|
0.01032 -0.00516 0.39104 -0.00516 0.00000 0.00472 -0.00236 0.15157 -0.00236 0.00000
|
|
-0.00885 -0.00885 -0.00602 0.42883 -0.01043 -0.00363 -0.00363 -0.00236 0.16397 -0.00408
|
|
0.00000 0.00894 0.00000 -0.00894 0.39104 0.00000 0.00408 0.00000 -0.00408 0.15157
|
|
Atom # 1 - L=2 ONLY - Spin component 2
|
|
1.10853 -0.01449 0.00051 -0.01449 0.00000 0.40813 -0.00572 -0.00029 -0.00572 0.00000
|
|
-0.01449 1.10853 -0.00026 -0.01449 0.00044 -0.00572 0.40813 0.00014 -0.00572 -0.00025
|
|
0.00051 -0.00026 1.00973 -0.00026 0.00000 -0.00051 0.00025 0.37281 0.00025 0.00000
|
|
-0.01449 -0.01449 -0.00026 1.10853 -0.00044 -0.00572 -0.00572 0.00014 0.40813 0.00025
|
|
0.00000 0.00044 0.00000 -0.00044 1.00973 0.00000 -0.00044 0.00000 0.00044 0.37281
|
|
0.40813 -0.00572 -0.00051 -0.00572 0.00000 0.15448 -0.00229 -0.00035 -0.00229 0.00000
|
|
-0.00572 0.40813 0.00025 -0.00572 -0.00044 -0.00229 0.15448 0.00018 -0.00229 -0.00031
|
|
-0.00029 0.00014 0.37281 0.00014 0.00000 -0.00035 0.00018 0.14461 0.00018 0.00000
|
|
-0.00572 -0.00572 0.00025 0.40813 0.00044 -0.00229 -0.00229 0.00018 0.15448 0.00031
|
|
0.00000 -0.00025 0.00000 0.00025 0.37281 0.00000 -0.00031 0.00000 0.00031 0.14461
|
|
Atom # 2 - L=2 ONLY - Spin component 1
|
|
1.10991 -0.01431 0.00063 -0.01431 0.00000 0.40882 -0.00564 -0.00021 -0.00564 0.00000
|
|
-0.01431 1.10991 -0.00031 -0.01431 0.00054 -0.00564 0.40882 0.00011 -0.00564 -0.00018
|
|
0.00063 -0.00031 1.01152 -0.00031 0.00000 -0.00040 0.00020 0.37356 0.00020 0.00000
|
|
-0.01431 -0.01431 -0.00031 1.10991 -0.00054 -0.00564 -0.00564 0.00011 0.40882 0.00018
|
|
0.00000 0.00054 0.00000 -0.00054 1.01152 0.00000 -0.00035 0.00000 0.00035 0.37356
|
|
0.40882 -0.00564 -0.00040 -0.00564 0.00000 0.15481 -0.00225 -0.00030 -0.00225 0.00000
|
|
-0.00564 0.40882 0.00020 -0.00564 -0.00035 -0.00225 0.15481 0.00015 -0.00225 -0.00026
|
|
-0.00021 0.00011 0.37356 0.00011 0.00000 -0.00030 0.00015 0.14490 0.00015 0.00000
|
|
-0.00564 -0.00564 0.00020 0.40882 0.00035 -0.00225 -0.00225 0.00015 0.15481 0.00026
|
|
0.00000 -0.00018 0.00000 0.00018 0.37356 0.00000 -0.00026 0.00000 0.00026 0.14490
|
|
Atom # 2 - L=2 ONLY - Spin component 2
|
|
1.15474 -0.02181 0.02679 -0.02181 0.00000 0.42930 -0.00887 0.01039 -0.00887 0.00000
|
|
-0.02181 1.15474 -0.01340 -0.02181 0.02320 -0.00887 0.42930 -0.00520 -0.00887 0.00900
|
|
0.02679 -0.01340 1.05960 -0.01340 0.00000 0.01213 -0.00606 0.39182 -0.00606 0.00000
|
|
-0.02181 -0.02181 -0.01340 1.15474 -0.02320 -0.00887 -0.00887 -0.00520 0.42930 -0.00900
|
|
0.00000 0.02320 0.00000 -0.02320 1.05960 0.00000 0.01050 0.00000 -0.01050 0.39182
|
|
0.42930 -0.00887 0.01213 -0.00887 0.00000 0.16418 -0.00364 0.00476 -0.00364 0.00000
|
|
-0.00887 0.42930 -0.00606 -0.00887 0.01050 -0.00364 0.16418 -0.00238 -0.00364 0.00412
|
|
0.01039 -0.00520 0.39182 -0.00520 0.00000 0.00476 -0.00238 0.15188 -0.00238 0.00000
|
|
-0.00887 -0.00887 -0.00606 0.42930 -0.01050 -0.00364 -0.00364 -0.00238 0.16418 -0.00412
|
|
0.00000 0.00900 0.00000 -0.00900 0.39182 0.00000 0.00412 0.00000 -0.00412 0.15188
|
|
Atom # 3 - L=1 ONLY - Spin component 1
|
|
1.06836 -0.00317 -0.00317 0.05053 -0.00033 -0.00033
|
|
-0.00317 1.06836 -0.00317 -0.00033 0.05053 -0.00033
|
|
-0.00317 -0.00317 1.06836 -0.00033 -0.00033 0.05053
|
|
0.05053 -0.00033 -0.00033 0.00287 -0.00001 -0.00001
|
|
-0.00033 0.05053 -0.00033 -0.00001 0.00287 -0.00001
|
|
-0.00033 -0.00033 0.05053 -0.00001 -0.00001 0.00287
|
|
Atom # 3 - L=1 ONLY - Spin component 2
|
|
1.06841 -0.00318 -0.00318 0.05053 -0.00033 -0.00033
|
|
-0.00318 1.06841 -0.00318 -0.00033 0.05053 -0.00033
|
|
-0.00318 -0.00318 1.06841 -0.00033 -0.00033 0.05053
|
|
0.05053 -0.00033 -0.00033 0.00287 -0.00001 -0.00001
|
|
-0.00033 0.05053 -0.00033 -0.00001 0.00287 -0.00001
|
|
-0.00033 -0.00033 0.05053 -0.00001 -0.00001 0.00287
|
|
Atom # 4 - L=1 ONLY - Spin component 1
|
|
1.06836 -0.00317 -0.00317 0.05053 -0.00033 -0.00033
|
|
-0.00317 1.06836 -0.00317 -0.00033 0.05053 -0.00033
|
|
-0.00317 -0.00317 1.06836 -0.00033 -0.00033 0.05053
|
|
0.05053 -0.00033 -0.00033 0.00287 -0.00001 -0.00001
|
|
-0.00033 0.05053 -0.00033 -0.00001 0.00287 -0.00001
|
|
-0.00033 -0.00033 0.05053 -0.00001 -0.00001 0.00287
|
|
Atom # 4 - L=1 ONLY - Spin component 2
|
|
1.06841 -0.00318 -0.00318 0.05053 -0.00033 -0.00033
|
|
-0.00318 1.06841 -0.00318 -0.00033 0.05053 -0.00033
|
|
-0.00318 -0.00318 1.06841 -0.00033 -0.00033 0.05053
|
|
0.05053 -0.00033 -0.00033 0.00287 -0.00001 -0.00001
|
|
-0.00033 0.05053 -0.00033 -0.00001 0.00287 -0.00001
|
|
-0.00033 -0.00033 0.05053 -0.00001 -0.00001 0.00287
|
|
|
|
---------- DFT+U DATA ---------------------------------------------------
|
|
|
|
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
|
|
|
|
Atom 1. Occ. for lpawu and for spin 1 = 4.40378
|
|
Atom 1. Occ. for lpawu and for spin 2 = 4.22453
|
|
=> On atom 1, local Mag. for lpawu is -0.179246
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.91080 -0.01694 0.02067 -0.01694 0.00000
|
|
-0.01694 0.91080 -0.01034 -0.01694 0.01790
|
|
0.02067 -0.01034 0.83569 -0.01034 0.00000
|
|
-0.01694 -0.01694 -0.01034 0.91080 -0.01790
|
|
0.00000 0.01790 0.00000 -0.01790 0.83569
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.87624 -0.01134 0.00058 -0.01134 0.00000
|
|
-0.01134 0.87624 -0.00029 -0.01134 0.00050
|
|
0.00058 -0.00029 0.79791 -0.00029 0.00000
|
|
-0.01134 -0.01134 -0.00029 0.87624 -0.00050
|
|
0.00000 0.00050 0.00000 -0.00050 0.79791
|
|
|
|
|
|
====== For Atom 2, occupations for correlated orbitals. lpawu = 2
|
|
|
|
Atom 2. Occ. for lpawu and for spin 1 = 4.23040
|
|
Atom 2. Occ. for lpawu and for spin 2 = 4.40879
|
|
=> On atom 2, local Mag. for lpawu is 0.178393
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.87727 -0.01120 0.00066 -0.01120 0.00000
|
|
-0.01120 0.87727 -0.00033 -0.01120 0.00057
|
|
0.00066 -0.00033 0.79929 -0.00033 0.00000
|
|
-0.01120 -0.01120 -0.00033 0.87727 -0.00057
|
|
0.00000 0.00057 0.00000 -0.00057 0.79929
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.91151 -0.01699 0.02076 -0.01699 0.00000
|
|
-0.01699 0.91151 -0.01038 -0.01699 0.01798
|
|
0.02076 -0.01038 0.83713 -0.01038 0.00000
|
|
-0.01699 -0.01699 -0.01038 0.91151 -0.01798
|
|
0.00000 0.01798 0.00000 -0.01798 0.83713
|
|
|
|
|
|
====== For Atom 3, occupations for correlated orbitals. lpawu = 1
|
|
|
|
Atom 3. Occ. for lpawu and for spin 1 = 1.55464
|
|
Atom 3. Occ. for lpawu and for spin 2 = 1.55475
|
|
=> On atom 3, local Mag. for lpawu is 0.000105
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.51821 -0.00080 -0.00080
|
|
-0.00080 0.51821 -0.00080
|
|
-0.00080 -0.00080 0.51821
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.51825 -0.00081 -0.00081
|
|
-0.00081 0.51825 -0.00081
|
|
-0.00081 -0.00081 0.51825
|
|
|
|
|
|
====== For Atom 4, occupations for correlated orbitals. lpawu = 1
|
|
|
|
Atom 4. Occ. for lpawu and for spin 1 = 1.55464
|
|
Atom 4. Occ. for lpawu and for spin 2 = 1.55475
|
|
=> On atom 4, local Mag. for lpawu is 0.000105
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.51821 -0.00080 -0.00080
|
|
-0.00080 0.51821 -0.00080
|
|
-0.00080 -0.00080 0.51821
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.51825 -0.00081 -0.00081
|
|
-0.00081 0.51825 -0.00081
|
|
-0.00081 -0.00081 0.51825
|
|
|
|
|
|
|
|
|
|
---------- calculate U, (J) start ----------
|
|
|
|
All pawujat ok and equal to 1
|
|
macro_uj=1 and nspden=2: standard determination of Hubbard U-parameter
|
|
|
|
|
|
*********************************************************************
|
|
************************ Linear Response U ************************
|
|
|
|
Info printed for perturbed atom: 1
|
|
|
|
Perturbations Occupations
|
|
--------------- -----------------------------
|
|
alpha [eV] Unscreened Screened
|
|
--------------- -----------------------------
|
|
0.0000000000 8.6380182458 8.6380182458
|
|
0.1000000000 8.5980252009 8.6283148749
|
|
|
|
Scalar response functions:
|
|
Chi0 [eV^-1]: -0.88873
|
|
Chi [eV^-1]: -0.09703
|
|
|
|
The scalar U from the two-point regression scheme is 9.18050 eV.
|
|
*********************************************************************
|
|
*********************************************************************
|
|
Note: For more reliable linear regressions of the response
|
|
matrices, it is advised that you have more than two points.
|
|
See the LRUJ protocol for more information.
|
|
|
|
|
|
URES ii nat r_max U(J)[eV] U_ASA[eV] U_inf[eV]
|
|
URES 1 1 0.00000 2.29513 1.84696 1.78663
|
|
URES 2 8 11.14400 8.04711 6.47577 6.26423
|
|
URES 3 27 12.45940 8.84092 7.11458 6.88217
|
|
URES 4 64 22.28800 9.03709 7.27245 7.03488
|
|
URES 5 125 24.28780 9.10706 7.32876 7.08935
|
|
URES 6 216 33.43200 9.13800 7.35365 7.11343
|
|
|
|
---------- calculate U, (J) end --------------
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 85.854E-15; max= 35.291E-12
|
|
reduced coordinates (array xred) for 4 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.500000000000 0.500000000000 0.500000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
0.750000000000 0.750000000000 0.750000000000
|
|
rms dE/dt= 2.9618E-03; max dE/dt= 4.1886E-03; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
3 -0.004188630139 -0.004188630139 -0.004188630139
|
|
4 0.004188630139 0.004188630139 0.004188630139
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 4.16991640368920 4.16991640368920 4.16991640368920
|
|
3 2.08495820184460 2.08495820184460 2.08495820184460
|
|
4 6.25487460553380 6.25487460553380 6.25487460553380
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
3 0.00026577602408 0.00026577602408 0.00026577602408
|
|
4 -0.00026577602408 -0.00026577602408 -0.00026577602408
|
|
frms,max,avg= 1.8793203E-04 2.6577602E-04 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
3 0.01366675150514 0.01366675150514 0.01366675150514
|
|
4 -0.01366675150514 -0.01366675150514 -0.01366675150514
|
|
frms,max,avg= 9.6638527E-03 1.3666752E-02 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.880000000000 7.880000000000 7.880000000000 bohr
|
|
= 4.169916403689 4.169916403689 4.169916403689 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.40893 Average Vxc (hartree)= -0.46916
|
|
Eigenvalues (hartree) for nkpt= 10 k points, SPIN UP:
|
|
kpt# 1, nband= 26, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
-4.14570 -4.13562 -2.37334 -2.34006 -2.33491 -2.33491 -2.31028 -2.31028
|
|
-0.40302 -0.35577 0.07041 0.21163 0.21163 0.22778 0.22778 0.25312
|
|
0.26215 0.26215 0.32030 0.32030 0.37597 0.38867 0.38867 0.39799
|
|
0.40075 0.43774
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues (hartree) for nkpt= 10 k points, SPIN DOWN:
|
|
kpt# 1, nband= 26, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
-4.14094 -4.14036 -2.37280 -2.34056 -2.33366 -2.33366 -2.31151 -2.31151
|
|
-0.40303 -0.35578 0.07040 0.21162 0.21162 0.22778 0.22778 0.25311
|
|
0.26214 0.26214 0.32031 0.32031 0.37594 0.38867 0.38867 0.39799
|
|
0.40082 0.43777
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 5, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 8.94590398971259E+01
|
|
hartree : 8.65097584018254E+01
|
|
xc : -2.18469212835742E+01
|
|
Ewald energy : -2.39331554544165E+02
|
|
psp_core : 1.04313020493122E+01
|
|
local_psp : -2.68533458846679E+02
|
|
spherical_terms : -2.03989579211419E+01
|
|
total_energy : -3.63710792247297E+02
|
|
total_energy_eV : -9.89707398186591E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 5, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -4.00354704420940E+01
|
|
Ewald energy : -2.39331554544165E+02
|
|
psp_core : 1.04313020493122E+01
|
|
xc_dc : -7.99503807960906E+01
|
|
spherical_terms : -1.47929787100956E+01
|
|
total_energy_dc : -3.63679082443133E+02
|
|
total_energy_dc_eV : -9.89621111421269E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.42458350E-01 sigma(3 2)= -4.91229279E-04
|
|
sigma(2 2)= 1.42458350E-01 sigma(3 1)= -4.91229279E-04
|
|
sigma(3 3)= 1.42458350E-01 sigma(2 1)= -4.91229279E-04
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -4.1913E+03 GPa]
|
|
- sigma(1 1)= 4.19126865E+03 sigma(3 2)= -1.44524619E+01
|
|
- sigma(2 2)= 4.19126865E+03 sigma(3 1)= -1.44524619E+01
|
|
- sigma(3 3)= 4.19126865E+03 sigma(2 1)= -1.44524619E+01
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 7.8800000000E+00 7.8800000000E+00 7.8800000000E+00 Bohr
|
|
amu 5.86900000E+01 5.86900000E+01 1.59994000E+01
|
|
atvshift1 -0.00551 -0.00551 -0.00551 -0.00551 -0.00551
|
|
-0.00551 -0.00551 -0.00551 -0.00551 -0.00551
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
atvshift2 -0.00367 -0.00367 -0.00367 -0.00367 -0.00367
|
|
-0.00367 -0.00367 -0.00367 -0.00367 -0.00367
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
atvshift3 -0.00184 -0.00184 -0.00184 -0.00184 -0.00184
|
|
-0.00184 -0.00184 -0.00184 -0.00184 -0.00184
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
atvshift4 0.00184 0.00184 0.00184 0.00184 0.00184
|
|
0.00184 0.00184 0.00184 0.00184 0.00184
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
atvshift5 0.00367 0.00367 0.00367 0.00367 0.00367
|
|
0.00367 0.00367 0.00367 0.00367 0.00367
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
chkprim 0
|
|
chksymbreak 0
|
|
diemix 4.50000000E-01
|
|
dmatpuopt 3
|
|
ecut 1.00000000E+01 Hartree
|
|
etotal1 -3.6375846399E+02
|
|
etotal2 -3.6374257036E+02
|
|
etotal3 -3.6372668530E+02
|
|
etotal4 -3.6369494120E+02
|
|
etotal5 -3.6367908244E+02
|
|
fcart1 -0.0000000000E+00 2.7105054312E-20 2.7105054312E-20
|
|
-0.0000000000E+00 2.7105054312E-20 2.7105054312E-20
|
|
-3.8419131650E-04 -3.8419131650E-04 -3.8419131650E-04
|
|
3.8419131650E-04 3.8419131650E-04 3.8419131650E-04
|
|
fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-2.5727004084E-04 -2.5727004084E-04 -2.5727004084E-04
|
|
2.5727004084E-04 2.5727004084E-04 2.5727004084E-04
|
|
fcart3 3.3881317890E-20 -3.3881317890E-20 6.7762635780E-21
|
|
3.3881317890E-20 -3.3881317890E-20 6.7762635780E-21
|
|
-1.3023290883E-04 -1.3023290883E-04 -1.3023290883E-04
|
|
1.3023290883E-04 1.3023290883E-04 1.3023290883E-04
|
|
fcart4 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
1.3249826606E-04 1.3249826606E-04 1.3249826606E-04
|
|
-1.3249826606E-04 -1.3249826606E-04 -1.3249826606E-04
|
|
fcart5 -5.4210108624E-20 2.7105054312E-20 -0.0000000000E+00
|
|
-5.4210108624E-20 2.7105054312E-20 -0.0000000000E+00
|
|
2.6577602408E-04 2.6577602408E-04 2.6577602408E-04
|
|
-2.6577602408E-04 -2.6577602408E-04 -2.6577602408E-04
|
|
- fftalg 512
|
|
ixc -101130
|
|
jdtset 1 2 3 4 5
|
|
kpt 1.25000000E-01 1.25000000E-01 1.25000000E-01
|
|
3.75000000E-01 1.25000000E-01 1.25000000E-01
|
|
-3.75000000E-01 1.25000000E-01 1.25000000E-01
|
|
-1.25000000E-01 1.25000000E-01 1.25000000E-01
|
|
3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
-1.25000000E-01 3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
|
|
3.75000000E-01 3.75000000E-01 3.75000000E-01
|
|
-3.75000000E-01 3.75000000E-01 3.75000000E-01
|
|
kptrlatt 4 0 0 0 4 0 0 0 4
|
|
kptrlen 2.22880057E+01
|
|
lpawu 2 2 1
|
|
macro_uj 1
|
|
P mkmem 10
|
|
natom 4
|
|
nband 26
|
|
natvshift 5
|
|
ndtset 5
|
|
ngfft 30 30 30
|
|
ngfftdg 40 40 40
|
|
nkpt 10
|
|
nspden 2
|
|
nsppol 2
|
|
nsym 12
|
|
ntypat 3
|
|
occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
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
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
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
|
|
occopt 0
|
|
pawecutdg 2.00000000E+01 Hartree
|
|
pawujv1 -5.5123988097E-03 Hartree
|
|
pawujv2 -3.6749325398E-03 Hartree
|
|
pawujv3 -1.8374662699E-03 Hartree
|
|
pawujv4 1.8374662699E-03 Hartree
|
|
pawujv5 3.6749325398E-03 Hartree
|
|
prtden 0
|
|
prtebands 0
|
|
prteig 0
|
|
prtgsr 0
|
|
prtwf 0
|
|
rprim 5.0000000000E-01 5.0000000000E-01 1.0000000000E+00
|
|
1.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 1.0000000000E+00 5.0000000000E-01
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 166
|
|
spinat 0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 -3.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten1 1.4248393787E-01 1.4248393787E-01 1.4248393787E-01
|
|
-4.8558537476E-04 -4.8558537476E-04 -4.8558537476E-04
|
|
strten2 1.4247967563E-01 1.4247967563E-01 1.4247967563E-01
|
|
-4.8629968541E-04 -4.8629968541E-04 -4.8629968541E-04
|
|
strten3 1.4247518212E-01 1.4247518212E-01 1.4247518212E-01
|
|
-4.8713661163E-04 -4.8713661163E-04 -4.8713661163E-04
|
|
strten4 1.4246471381E-01 1.4246471381E-01 1.4246471381E-01
|
|
-4.8947873314E-04 -4.8947873314E-04 -4.8947873314E-04
|
|
strten5 1.4245835000E-01 1.4245835000E-01 1.4245835000E-01
|
|
-4.9122927863E-04 -4.9122927863E-04 -4.9122927863E-04
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
|
|
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
|
|
tolvrs 1.00000000E-09
|
|
typat 1 2 3 3
|
|
usepawu 1
|
|
useylm 1
|
|
wtk 0.03125 0.09375 0.09375 0.09375 0.09375 0.18750
|
|
0.18750 0.09375 0.03125 0.09375
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
4.1699164037E+00 4.1699164037E+00 4.1699164037E+00
|
|
2.0849582018E+00 2.0849582018E+00 2.0849582018E+00
|
|
6.2548746055E+00 6.2548746055E+00 6.2548746055E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
7.8800000000E+00 7.8800000000E+00 7.8800000000E+00
|
|
3.9400000000E+00 3.9400000000E+00 3.9400000000E+00
|
|
1.1820000000E+01 1.1820000000E+01 1.1820000000E+01
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
7.5000000000E-01 7.5000000000E-01 7.5000000000E-01
|
|
znucl 28.00000 28.00000 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] Facilities and practices for linear response Hubbard parameters U and J in Abinit.
|
|
- L. MacEnulty, M. Giantomassi, B. Amadon, G.-M. Rignanese and D.D. O'Regan Electron. Struct. 6 037003 (2024).
|
|
- Comment: to be cited in case the Hubbard U or Hund's J are calculated using the lrUJ utility
|
|
- or the renovated functionalities of UJdet, i.e., macro_uj>0.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#MacEnulty2024
|
|
-
|
|
- [2] Gamma and beta cerium: DFT+U calculations of ground-state parameters.
|
|
- B. Amadon, F. Jollet and M. Torrent, Phys. Rev. B 77, 155104 (2008).
|
|
- Comment: DFT+U calculations, usepawu/=0. Strong suggestion to cite this paper.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2008a
|
|
-
|
|
- [3] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
|
|
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
|
|
- Comment: PAW calculations. Strong suggestion to cite this paper.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
|
|
-
|
|
- [4] Libxc: A library of exchange and correlation functionals for density functional theory.
|
|
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
|
|
- Comment: to be cited when LibXC is used (negative value of ixc)
|
|
- Strong suggestion to cite this paper.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
|
|
-
|
|
- [5] The Abinit project: Impact, environment and recent developments.
|
|
- Computer Phys. Comm. 248, 107042 (2020).
|
|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
|
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
|
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
|
|
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
|
|
-
|
|
- [6] ABINIT: Overview, and focus on selected capabilities
|
|
- J. Chem. Phys. 152, 124102 (2020).
|
|
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
|
|
- G.Brunin, D.Caliste, M.Cote,
|
|
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
|
|
- A.Martin,
|
|
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
|
|
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
|
|
- Comment: a global overview of ABINIT, with focus on selected capabilities .
|
|
- Note that a version of this paper, that is not formatted for J. Chem. Phys
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
|
|
-
|
|
- [7] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
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- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
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- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
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- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
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- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
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- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
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- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
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- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
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- B.Xu, A.Zhou, J.W.Zwanziger.
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- Comment: the fourth generic paper describing the ABINIT project.
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- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
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- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
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- The licence allows the authors to put it on the Web.
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
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-
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- Proc. 0 individual time (sec): cpu= 105.4 wall= 105.4
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================================================================================
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Calculation completed.
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.Delivered 20 WARNINGs and 6 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 105.4 wall= 105.4
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