mirror of https://github.com/abinit/abinit.git
3728 lines
244 KiB
Plaintext
3728 lines
244 KiB
Plaintext
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.Version 10.1.4.5 of ABINIT, released Sep 2024.
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.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ABINIT comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Fri 13 Sep 2024.
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- ( at 19h10 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v5_t08/t08.abi
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- output file -> t08.abo
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- root for input files -> t08i
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- root for output files -> t08o
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DATASET 1 : magnetic group, Shubnikov type IV
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Fedorov space group R-3 m (#166)
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Magnetic Bravais lattice hR_I (rhombohedral, centered magnetic, #31)
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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 = 24 mpssoang = 3 mqgrid = 3001
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natom = 4 nloc_mem = 2 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 24 n1xccc = 1 ntypat = 2
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occopt = 7 xclevel = 1
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- mband = 30 mffmem = 1 mkmem = 3
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mpw = 98 nfft = 3456 nkpt = 3
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 32 nfftf = 8192
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================================================================================
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P This job should need less than 6.548 Mbytes of memory.
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P Max. in main chain + fourwf.f
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P 12 blocks of mpw integer numbers, for 0.004 Mbytes.
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P 481 blocks of mpw real(dp) numbers, for 0.360 Mbytes.
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P 19 blocks of nfft (fine grid) real(dp) numbers, for 1.188 Mbytes.
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P 2 blocks of nfft (coarse grid) integer numbers, for 0.026 Mbytes.
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P 48 blocks of nfft (coarse grid) real(dp) numbers, for 1.266 Mbytes.
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P Additional integer numbers, for 0.071 Mbytes.
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P Additional real(dp) numbers, for 2.662 Mbytes.
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P With residue estimated to be 0.972 Mbytes.
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P
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P Comparison of the memory needs of different chains
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P Main chain + fourwf.f 6.548 Mbytes.
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P Main chain + nonlop.f + opernl.f 6.533 Mbytes.
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P XC chain 6.523 Mbytes.
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P mkrho chain 6.193 Mbytes.
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P fourdp chain 6.149 Mbytes.
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- parallel k-point chain 6.130 Mbytes.
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P newvtr chain 6.359 Mbytes.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.271 Mbytes ; DEN or POT disk file : 0.127 Mbytes.
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================================================================================
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DATASET 2 : magnetic group, Shubnikov type IV
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Fedorov space group R-3 m (#166)
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Magnetic Bravais lattice hR_I (rhombohedral, centered magnetic, #31)
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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 = 24 mpssoang = 3 mqgrid = 3001
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natom = 4 nloc_mem = 2 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 24 n1xccc = 1 ntypat = 2
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occopt = 7 xclevel = 1
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- mband = 30 mffmem = 1 mkmem = 3
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mpw = 98 nfft = 3456 nkpt = 3
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 32 nfftf = 8192
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================================================================================
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P This job should need less than 6.548 Mbytes of memory.
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P Max. in main chain + fourwf.f
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P 12 blocks of mpw integer numbers, for 0.004 Mbytes.
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P 481 blocks of mpw real(dp) numbers, for 0.360 Mbytes.
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P 19 blocks of nfft (fine grid) real(dp) numbers, for 1.188 Mbytes.
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P 2 blocks of nfft (coarse grid) integer numbers, for 0.026 Mbytes.
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P 48 blocks of nfft (coarse grid) real(dp) numbers, for 1.266 Mbytes.
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P Additional integer numbers, for 0.071 Mbytes.
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P Additional real(dp) numbers, for 2.662 Mbytes.
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P With residue estimated to be 0.972 Mbytes.
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P
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P Comparison of the memory needs of different chains
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P Main chain + fourwf.f 6.548 Mbytes.
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P Main chain + nonlop.f + opernl.f 6.533 Mbytes.
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P XC chain 6.523 Mbytes.
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P mkrho chain 6.193 Mbytes.
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P fourdp chain 6.149 Mbytes.
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- parallel k-point chain 6.130 Mbytes.
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P newvtr chain 6.359 Mbytes.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.271 Mbytes ; DEN or POT disk file : 0.127 Mbytes.
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================================================================================
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DATASET 3 : magnetic group, Shubnikov type IV
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Fedorov space group R-3 m (#166)
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Magnetic Bravais lattice hR_I (rhombohedral, centered magnetic, #31)
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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 = 24 mpssoang = 3 mqgrid = 3001
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natom = 4 nloc_mem = 2 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 24 n1xccc = 1 ntypat = 2
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occopt = 7 xclevel = 1
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- mband = 30 mffmem = 1 mkmem = 3
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mpw = 98 nfft = 3456 nkpt = 3
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 32 nfftf = 8192
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================================================================================
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P This job should need less than 6.548 Mbytes of memory.
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P Max. in main chain + fourwf.f
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P 12 blocks of mpw integer numbers, for 0.004 Mbytes.
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P 481 blocks of mpw real(dp) numbers, for 0.360 Mbytes.
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P 19 blocks of nfft (fine grid) real(dp) numbers, for 1.188 Mbytes.
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P 2 blocks of nfft (coarse grid) integer numbers, for 0.026 Mbytes.
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P 48 blocks of nfft (coarse grid) real(dp) numbers, for 1.266 Mbytes.
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P Additional integer numbers, for 0.071 Mbytes.
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P Additional real(dp) numbers, for 2.662 Mbytes.
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P With residue estimated to be 0.972 Mbytes.
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P
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P Comparison of the memory needs of different chains
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P Main chain + fourwf.f 6.548 Mbytes.
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P Main chain + nonlop.f + opernl.f 6.533 Mbytes.
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P XC chain 6.523 Mbytes.
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P mkrho chain 6.193 Mbytes.
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P fourdp chain 6.149 Mbytes.
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- parallel k-point chain 6.130 Mbytes.
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P newvtr chain 6.359 Mbytes.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.271 Mbytes ; DEN or POT disk file : 0.127 Mbytes.
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================================================================================
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DATASET 4 : magnetic group, Shubnikov type IV
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Fedorov space group R-3 m (#166)
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Magnetic Bravais lattice hR_I (rhombohedral, centered magnetic, #31)
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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 = 7 lmnmax = 18
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lnmax = 6 mgfft = 24 mpssoang = 3 mqgrid = 3001
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natom = 4 nloc_mem = 2 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 24 n1xccc = 1 ntypat = 2
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occopt = 7 xclevel = 1
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- mband = 30 mffmem = 1 mkmem = 3
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mpw = 98 nfft = 3456 nkpt = 3
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 32 nfftf = 8192
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================================================================================
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P This job should need less than 6.173 Mbytes of memory.
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P Max. in main chain + fourwf.f
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P 12 blocks of mpw integer numbers, for 0.004 Mbytes.
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P 481 blocks of mpw real(dp) numbers, for 0.360 Mbytes.
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P 13 blocks of nfft (fine grid) real(dp) numbers, for 0.813 Mbytes.
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P 2 blocks of nfft (coarse grid) integer numbers, for 0.026 Mbytes.
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P 48 blocks of nfft (coarse grid) real(dp) numbers, for 1.266 Mbytes.
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P Additional integer numbers, for 0.071 Mbytes.
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P Additional real(dp) numbers, for 2.662 Mbytes.
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P With residue estimated to be 0.972 Mbytes.
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P
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P Comparison of the memory needs of different chains
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P Main chain + fourwf.f 6.173 Mbytes.
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P Main chain + nonlop.f + opernl.f 6.158 Mbytes.
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P XC chain 6.148 Mbytes.
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P mkrho chain 5.818 Mbytes.
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P fourdp chain 5.774 Mbytes.
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- parallel k-point chain 5.755 Mbytes.
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P newvtr chain 5.984 Mbytes.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.271 Mbytes ; DEN or POT disk file : 0.127 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 7.9200000000E+00 7.9200000000E+00 7.9200000000E+00 Bohr
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amu 5.86900000E+01 1.59994000E+01
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chksymbreak 0
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dmatpuopt1 2
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dmatpuopt2 1
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dmatpuopt3 1
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dmatpuopt4 1
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ecut 4.00000000E+00 Hartree
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- fftalg 512
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iscf1 17
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iscf2 17
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iscf3 17
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iscf4 7
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ixc 7
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jdtset 1 2 3 4
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jpawu1 0.00000000E+00 0.00000000E+00 Hartree
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jpawu2 3.50000000E-02 0.00000000E+00 Hartree
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jpawu3 3.50000000E-02 0.00000000E+00 Hartree
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jpawu4 3.50000000E-02 0.00000000E+00 Hartree
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kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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-2.50000000E-01 -2.50000000E-01 2.50000000E-01
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kptrlatt 2 0 0 0 2 0 0 0 2
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kptrlen 1.12005714E+01
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lpawu1 -1 -1
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lpawu2 2 -1
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lpawu3 2 -1
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lpawu4 2 -1
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P mkmem 3
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natom 4
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nband 30
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ndtset 4
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ngfft 12 12 24
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ngfftdg 16 16 32
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nkpt 3
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nspden 2
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nsppol 2
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nstep 3
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nsym 24
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ntypat 2
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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 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 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 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 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 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 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 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 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 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 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 0.000000 0.000000 0.000000 0.000000
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occopt 7
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pawecutdg 8.00000000E+00 Hartree
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pawprtvol1 0
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pawprtvol2 0
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pawprtvol3 0
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pawprtvol4 3
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prtvol 20
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rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
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5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
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1.0000000000E+00 1.0000000000E+00 0.0000000000E+00
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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 1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 -1.0000000000E+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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symafm 1 -1 1 -1 1 -1 1 -1 1 -1
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1 -1 1 -1 1 -1 1 -1 1 -1
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1 -1 1 -1
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symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
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-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
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0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
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0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
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0 -1 0 1 -1 0 0 -2 1 0 -1 0 1 -1 0 0 -2 1
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0 1 0 -1 1 0 0 2 -1 0 1 0 -1 1 0 0 2 -1
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1 -1 0 0 -1 0 0 -2 1 1 -1 0 0 -1 0 0 -2 1
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-1 1 0 0 1 0 0 2 -1 -1 1 0 0 1 0 0 2 -1
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-1 1 0 -1 0 0 -2 0 1 -1 1 0 -1 0 0 -2 0 1
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1 -1 0 1 0 0 2 0 -1 1 -1 0 1 0 0 2 0 -1
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-1 0 0 -1 1 0 -2 0 1 -1 0 0 -1 1 0 -2 0 1
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1 0 0 1 -1 0 2 0 -1 1 0 0 1 -1 0 2 0 -1
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tnons 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
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toldfe 1.00000000E-07 Hartree
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tsmear 5.00000000E-03 Hartree
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typat 1 1 2 2
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upawu1 0.00000000E+00 0.00000000E+00 Hartree
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upawu2 3.00000000E-01 0.00000000E+00 Hartree
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upawu3 3.00000000E-01 0.00000000E+00 Hartree
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upawu4 3.00000000E-01 0.00000000E+00 Hartree
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usepawu1 0
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usepawu2 1
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usepawu3 2
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usepawu4 1
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useylm 1
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wtk 0.25000 0.50000 0.25000
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xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.0955417460E+00 2.0955417460E+00 -2.0880793867E-33
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2.0955417460E+00 2.0955417460E+00 2.0955417460E+00
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4.1910834920E+00 4.1910834920E+00 2.0955417460E+00
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xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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3.9600000000E+00 3.9600000000E+00 -3.9458981845E-33
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3.9600000000E+00 3.9600000000E+00 3.9600000000E+00
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7.9200000000E+00 7.9200000000E+00 3.9600000000E+00
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xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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-2.7710718120E-17 2.7710718120E-17 5.0000000000E-01
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5.0000000000E-01 5.0000000000E-01 2.5000000000E-01
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5.0000000000E-01 5.0000000000E-01 7.5000000000E-01
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znucl 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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================================================================================
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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: 3, mband: 30, nsppol: 2, nspinor: 1, nspden: 2, mpw: 98, }
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cutoff_energies: {ecut: 4.0, pawecutdg: 8.0, }
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electrons: {nelect: 4.80000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 5.00000000E-03, }
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meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
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...
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Exchange-correlation functional for the present dataset will be:
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LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
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Citation for XC functional:
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J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 0.0000000 3.9600000 3.9600000 G(1)= -0.1262626 0.1262626 0.1262626
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R(2)= 3.9600000 0.0000000 3.9600000 G(2)= 0.1262626 -0.1262626 0.1262626
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R(3)= 7.9200000 7.9200000 0.0000000 G(3)= 0.0631313 0.0631313 -0.0631313
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Unit cell volume ucvol= 2.4839654E+02 bohr^3
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Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
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Coarse grid specifications (used for wave-functions):
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 24
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ecut(hartree)= 4.000 => boxcut(ratio)= 2.37999
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getcut : COMMENT -
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Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
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is sufficient for exact treatment of convolution.
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Such a large boxcut is a waste : you could raise ecut
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e.g. ecut= 5.664374 Hartrees makes boxcut=2
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Fine grid specifications (used for densities):
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|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 32
|
|
ecut(hartree)= 8.000 => boxcut(ratio)= 2.24388
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 10.069997 Hartrees makes boxcut=2
|
|
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/28ni.paw
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/28ni.paw
|
|
- Paw atomic data for element Ni - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.0.5
|
|
- 28.00000 18.00000 20061204 znucl, zion, pspdat
|
|
7 7 2 0 350 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
Pseudopotential format is: paw3
|
|
basis_size (lnmax)= 5 (lmn_size= 13), orbitals= 0 0 1 1 2
|
|
Spheres core radius: rc_sph= 2.30000000
|
|
3 radial meshes are used:
|
|
- mesh 1: r(i)=AA*exp(BB*(i-2)), size= 350 , AA= 0.11804E-04 BB= 0.35000E-01
|
|
- mesh 2: r(i)=step*(i-1), size= 921 , step= 0.25000E-02
|
|
- mesh 3: r(i)=AA*exp(BB*(i-2)), size= 391 , AA= 0.11804E-04 BB= 0.35000E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = sphere core radius
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 1
|
|
Radial grid used for Vloc is grid 3
|
|
Compensation charge density is taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/8o.2.paw
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/8o.2.paw
|
|
- Paw atomic data extracted from US-psp (D.Vanderbilt): Oxygen
|
|
- 8.00000 6.00000 20050722 znucl, zion, pspdat
|
|
7 11 2 0 489 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
Pseudopotential format is: paw3
|
|
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
|
|
Spheres core radius: rc_sph= 1.21105161
|
|
4 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 489 , AA= 0.30984E-03 BB= 0.16949E-01
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 548 , AA= 0.30984E-03 BB= 0.16949E-01
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 509 , AA= 0.30984E-03 BB= 0.16949E-01
|
|
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 613 , AA= 0.30984E-03 BB= 0.16949E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = sphere core radius
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 3
|
|
Radial grid used for Vloc is grid 4
|
|
Compensation charge density is taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
5.32753584E+03 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 30 bands with npw= 98 for ikpt= 1 by node 0
|
|
P newkpt: treating 30 bands with npw= 94 for ikpt= 2 by node 0
|
|
P newkpt: treating 30 bands with npw= 96 for ikpt= 3 by node 0
|
|
P newkpt: treating 30 bands with npw= 98 for ikpt= 1 by node 0
|
|
P newkpt: treating 30 bands with npw= 94 for ikpt= 2 by node 0
|
|
P newkpt: treating 30 bands with npw= 96 for ikpt= 3 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 95.500 95.486
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 17, nstep: 3, nline: 4, wfoptalg: 10, }
|
|
tolerances: {toldfe: 1.00E-07, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2 magn
|
|
|
|
ETOT 1 -356.15356584817 -3.56E+02 4.11E+00 9.90E+01 0.035
|
|
|
|
#electrons spin up= 24.017662, spin down= 23.982338, magnetization= 0.035325
|
|
prteigrs : about to open file t08o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.79543 Average Vxc (hartree)= -0.53384
|
|
Magnetization (Bohr magneton)= 3.53248296E-02
|
|
Total spin up = 2.40176624E+01 Total spin down = 2.39823376E+01
|
|
Eigenvalues (hartree) for nkpt= 3 k points, SPIN UP:
|
|
kpt# 1, nband= 30, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-3.40557 -3.29977 -1.94648 -1.93018 -1.88437 -1.86665 -1.83019 -1.77995
|
|
-0.37060 -0.30873 0.20306 0.27170 0.30188 0.33084 0.35197 0.36749
|
|
0.42126 0.47791 0.49681 0.51351 0.54029 0.55806 0.58423 0.65329
|
|
0.70411 0.80069 0.89831 1.01495 1.19437 1.39662
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.06836 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 2, nband= 30, wtk= 0.50000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-3.43435 -3.42043 -1.92331 -1.89603 -1.87084 -1.83352 -1.80708 -1.74901
|
|
-0.33110 -0.30379 0.23665 0.26737 0.28437 0.31439 0.35319 0.39840
|
|
0.47356 0.53345 0.60262 0.63639 0.66419 0.70439 0.75685 0.80608
|
|
0.87437 1.04962 1.13201 1.29796 1.33318 1.44724
|
|
occupation numbers for kpt# 2
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00130
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 3, nband= 30, wtk= 0.25000, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
|
|
-3.39989 -3.37745 -1.94485 -1.93456 -1.89766 -1.86145 -1.81822 -1.76745
|
|
-0.36405 -0.33223 0.21655 0.25628 0.31768 0.34380 0.35968 0.39115
|
|
0.45571 0.48649 0.52167 0.55841 0.57415 0.63737 0.67409 0.70433
|
|
0.78333 0.85095 0.98900 1.08344 1.22921 1.42105
|
|
occupation numbers for kpt# 3
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.99969 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Eigenvalues (hartree) for nkpt= 3 k points, SPIN DOWN:
|
|
kpt# 1, nband= 30, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-3.40965 -3.29084 -1.93783 -1.90980 -1.88557 -1.84778 -1.82633 -1.76338
|
|
-0.37672 -0.31493 0.21235 0.26999 0.30630 0.33470 0.34568 0.36869
|
|
0.42958 0.47730 0.48709 0.51644 0.52807 0.54510 0.58683 0.64772
|
|
0.69587 0.79183 0.88349 1.01361 1.19823 1.33726
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.84555 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 2, nband= 30, wtk= 0.50000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-3.46794 -3.39879 -1.91994 -1.89963 -1.86202 -1.82762 -1.80098 -1.77036
|
|
-0.32923 -0.30536 0.22422 0.26143 0.28399 0.31667 0.34963 0.39079
|
|
0.46833 0.52452 0.58809 0.62708 0.67561 0.71196 0.79506 0.82946
|
|
0.91714 1.02839 1.15693 1.25344 1.31162 1.43978
|
|
occupation numbers for kpt# 2
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.54190 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 3, nband= 30, wtk= 0.25000, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
|
|
-3.43294 -3.37997 -1.94149 -1.90753 -1.90041 -1.87995 -1.85555 -1.79731
|
|
-0.36474 -0.32635 0.21645 0.25870 0.32098 0.35233 0.36278 0.40108
|
|
0.44045 0.49062 0.52808 0.55155 0.57681 0.62802 0.66950 0.70476
|
|
0.75307 0.89069 0.95295 1.15426 1.24117 1.48177
|
|
occupation numbers for kpt# 3
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
ETOT 2 -353.67323117828 2.48E+00 1.86E-02 1.58E+01 0.075
|
|
|
|
#electrons spin up= 24.037707, spin down= 23.962293, magnetization= 0.075413
|
|
prteigrs : about to open file t08o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.33422 Average Vxc (hartree)= -0.56881
|
|
Magnetization (Bohr magneton)= 7.54133973E-02
|
|
Total spin up = 2.40377067E+01 Total spin down = 2.39622933E+01
|
|
Eigenvalues (hartree) for nkpt= 3 k points, SPIN UP:
|
|
kpt# 1, nband= 30, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-5.07633 -5.01730 -3.47046 -3.46367 -3.40402 -3.38881 -3.32891 -3.29962
|
|
-0.71313 -0.64523 -0.63551 -0.61269 -0.56276 -0.53464 -0.48858 -0.48005
|
|
-0.45421 -0.41892 -0.38319 -0.36844 0.25523 0.26137 0.31512 0.32464
|
|
0.33152 0.34688 0.57541 0.78155 0.80299 0.93878
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99664
|
|
0.77824 0.00017 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 2, nband= 30, wtk= 0.50000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-5.05447 -4.99577 -3.44248 -3.41069 -3.36664 -3.35957 -3.32271 -3.27432
|
|
-0.65906 -0.61435 -0.60052 -0.59761 -0.53494 -0.51120 -0.47584 -0.42623
|
|
-0.40346 -0.38428 -0.27611 -0.21955 0.26050 0.26335 0.29796 0.33375
|
|
0.34510 0.35005 0.70395 0.72853 0.89764 0.90974
|
|
occupation numbers for kpt# 2
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.55307
|
|
0.00105 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 3, nband= 30, wtk= 0.25000, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
|
|
-5.06656 -5.01178 -3.44939 -3.43326 -3.42695 -3.36927 -3.31317 -3.29672
|
|
-0.65964 -0.62317 -0.62096 -0.61827 -0.61013 -0.56248 -0.49807 -0.42818
|
|
-0.40418 -0.37566 -0.34032 -0.30899 0.24842 0.25199 0.32520 0.33260
|
|
0.33337 0.35956 0.63354 0.66110 0.91532 0.93304
|
|
occupation numbers for kpt# 3
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99467 0.67719
|
|
0.59567 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Eigenvalues (hartree) for nkpt= 3 k points, SPIN DOWN:
|
|
kpt# 1, nband= 30, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-5.05928 -5.03434 -3.46030 -3.46030 -3.39843 -3.39694 -3.33280 -3.30649
|
|
-0.71018 -0.64518 -0.63387 -0.61255 -0.55725 -0.53591 -0.48512 -0.47946
|
|
-0.46302 -0.41468 -0.38866 -0.36974 0.25555 0.26222 0.31536 0.32584
|
|
0.33177 0.34718 0.57552 0.78151 0.80252 0.93680
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99118
|
|
0.75638 0.00012 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 2, nband= 30, wtk= 0.50000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-5.03724 -5.01296 -3.43349 -3.39328 -3.38455 -3.36543 -3.30681 -3.29263
|
|
-0.65647 -0.61289 -0.59845 -0.59566 -0.53783 -0.50544 -0.48160 -0.42227
|
|
-0.40821 -0.38498 -0.27454 -0.22256 0.26110 0.26352 0.29852 0.33442
|
|
0.34531 0.35125 0.70367 0.72891 0.88226 0.93095
|
|
occupation numbers for kpt# 2
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.47835
|
|
0.00086 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 3, nband= 30, wtk= 0.25000, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
|
|
-5.04552 -5.03282 -3.44325 -3.43086 -3.40935 -3.38633 -3.31742 -3.30132
|
|
-0.65497 -0.62589 -0.61985 -0.61402 -0.60871 -0.56592 -0.49581 -0.42785
|
|
-0.40601 -0.37864 -0.34168 -0.31000 0.24881 0.25251 0.32599 0.33343
|
|
0.33365 0.35961 0.63379 0.66157 0.91584 0.92668
|
|
occupation numbers for kpt# 3
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99006 0.58881
|
|
0.56421 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
ETOT 3 -352.96508170162 7.08E-01 5.18E-02 2.82E+00 0.060
|
|
|
|
#electrons spin up= 24.030191, spin down= 23.969809, magnetization= 0.060382
|
|
prteigrs : about to open file t08o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.23841 Average Vxc (hartree)= -0.56260
|
|
Magnetization (Bohr magneton)= 6.03824544E-02
|
|
Total spin up = 2.40301912E+01 Total spin down = 2.39698088E+01
|
|
Eigenvalues (hartree) for nkpt= 3 k points, SPIN UP:
|
|
kpt# 1, nband= 30, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-4.73518 -4.70104 -3.16097 -3.15786 -3.10144 -3.09871 -3.03898 -3.01532
|
|
-0.71779 -0.69789 -0.47088 -0.40723 -0.36656 -0.34084 -0.30301 -0.28253
|
|
-0.27175 -0.24415 -0.21115 -0.17399 0.20166 0.21612 0.21900 0.22119
|
|
0.23190 0.24408 0.52379 0.75291 0.79252 0.91429
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.96728 0.05452 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 2, nband= 30, wtk= 0.50000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-4.71459 -4.68097 -3.13565 -3.10294 -3.08031 -3.06829 -3.02256 -2.99751
|
|
-0.70973 -0.68955 -0.39483 -0.37902 -0.32830 -0.30707 -0.29802 -0.28416
|
|
-0.23898 -0.19796 -0.08799 -0.03896 0.18996 0.21535 0.21703 0.24289
|
|
0.24892 0.25994 0.66479 0.72848 0.84768 0.87736
|
|
occupation numbers for kpt# 2
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.10273
|
|
0.00148 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 3, nband= 30, wtk= 0.25000, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
|
|
-4.72483 -4.69700 -3.14315 -3.13180 -3.11669 -3.08425 -3.02527 -3.01091
|
|
-0.71660 -0.70191 -0.39692 -0.39459 -0.38406 -0.37138 -0.31972 -0.29528
|
|
-0.21676 -0.19083 -0.15167 -0.11806 0.19191 0.20508 0.23085 0.23166
|
|
0.23307 0.25110 0.58639 0.62516 0.89967 0.90783
|
|
occupation numbers for kpt# 3
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.98377 0.97203
|
|
0.93459 0.00017 0.00000 0.00000 0.00000 0.00000
|
|
Eigenvalues (hartree) for nkpt= 3 k points, SPIN DOWN:
|
|
kpt# 1, nband= 30, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-4.72887 -4.70719 -3.15789 -3.15686 -3.10145 -3.09932 -3.04001 -3.01717
|
|
-0.71682 -0.69701 -0.46987 -0.40657 -0.36689 -0.33897 -0.29990 -0.28413
|
|
-0.27313 -0.24335 -0.21268 -0.17419 0.20272 0.21733 0.21995 0.22279
|
|
0.23278 0.24503 0.52439 0.75347 0.79303 0.91577
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.94445 0.03073 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 2, nband= 30, wtk= 0.50000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-4.70814 -4.68725 -3.13295 -3.09501 -3.08833 -3.06999 -3.01447 -3.00589
|
|
-0.70885 -0.68869 -0.39406 -0.37727 -0.32980 -0.30284 -0.29509 -0.28933
|
|
-0.23959 -0.19805 -0.08734 -0.03967 0.19097 0.21638 0.21785 0.24393
|
|
0.25037 0.26106 0.66542 0.72906 0.84699 0.88307
|
|
occupation numbers for kpt# 2
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.05923
|
|
0.00036 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 3, nband= 30, wtk= 0.25000, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
|
|
-4.71542 -4.70625 -3.14121 -3.13121 -3.10989 -3.09067 -3.02634 -3.01214
|
|
-0.71575 -0.70108 -0.39637 -0.39267 -0.38335 -0.37149 -0.31921 -0.29579
|
|
-0.21622 -0.19202 -0.15182 -0.11820 0.19273 0.20633 0.23183 0.23273
|
|
0.23443 0.25202 0.58703 0.62578 0.89993 0.90788
|
|
occupation numbers for kpt# 3
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.96867 0.94608
|
|
0.87006 0.00006 0.00000 0.00000 0.00000 0.00000
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.42572490E-01 sigma(3 2)= 3.85840475E-04
|
|
sigma(2 2)= 1.42572490E-01 sigma(3 1)= 3.85840475E-04
|
|
sigma(3 3)= 1.42572490E-01 sigma(2 1)= -3.85840475E-04
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 3 was not enough SCF cycles to converge;
|
|
maximum energy difference= 7.081E-01 exceeds toldfe= 1.000E-07
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.9600000, 3.9600000, ]
|
|
- [ 3.9600000, 0.0000000, 3.9600000, ]
|
|
- [ 7.9200000, 7.9200000, 0.0000000, ]
|
|
lattice_lengths: [ 5.60029, 5.60029, 11.20057, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.4839654E+02
|
|
convergence: {deltae: 7.081E-01, res2: 2.821E+00, residm: 5.179E-02, diffor: null, }
|
|
etotal : -3.52965082E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.38413288E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.42572490E-01, -3.85840475E-04, 3.85840475E-04, ]
|
|
- [ -3.85840475E-04, 1.42572490E-01, 3.85840475E-04, ]
|
|
- [ 3.85840475E-04, 3.85840475E-04, 1.42572490E-01, ]
|
|
pressure_GPa: -4.1946E+03
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
|
|
- [ -2.7711E-17, 2.7711E-17, 5.0000E-01, Ni]
|
|
- [ 5.0000E-01, 5.0000E-01, 2.5000E-01, O]
|
|
- [ 5.0000E-01, 5.0000E-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, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.30000 8.905409 8.892705 17.798115 0.012704
|
|
2 2.30000 8.893358 8.899955 17.793312 -0.006597
|
|
3 1.21105 1.116119 1.108585 2.224704 0.007535
|
|
4 1.21105 1.116119 1.108585 2.224704 0.007535
|
|
---------------------------------------------------------------------
|
|
Sum: 20.031006 20.009830 40.040835 0.021176
|
|
Total magnetization (from the atomic spheres): 0.021176
|
|
Total magnetization (exact up - dn): 0.060385
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 18.252274471233772
|
|
Compensation charge over fine fft grid = 18.656034526002795
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
-3.90364 -1.34791 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00063 -0.00063 0.00000 -0.00063 ...
|
|
-1.34791 -0.67400 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 -0.00018 0.00000 -0.00018 ...
|
|
0.00000 0.00000 -3.59096 -0.00058 0.00058 -0.84107 -0.00015 0.00015 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00058 -3.59096 -0.00058 -0.00015 -0.84107 -0.00015 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00058 -0.00058 -3.59096 0.00015 -0.00015 -0.84107 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.84107 -0.00015 0.00015 -0.39441 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00015 -0.84107 -0.00015 -0.00003 -0.39441 -0.00003 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00015 -0.00015 -0.84107 0.00003 -0.00003 -0.39441 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00063 0.00018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.49730 -0.00039 -0.00036 -0.00039 ...
|
|
-0.00063 -0.00018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00039 -1.49730 -0.00018 0.00039 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00036 -0.00018 -1.49822 -0.00018 ...
|
|
-0.00063 -0.00018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00039 0.00039 -0.00018 -1.49730 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
-3.89713 -1.34433 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00050 -0.00050 0.00000 -0.00050 ...
|
|
-1.34433 -0.67346 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00014 0.00000 -0.00014 ...
|
|
0.00000 0.00000 -3.58100 -0.00047 0.00047 -0.83793 -0.00011 0.00011 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00047 -3.58100 -0.00047 -0.00011 -0.83793 -0.00011 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00047 -0.00047 -3.58100 0.00011 -0.00011 -0.83793 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.83793 -0.00011 0.00011 -0.39372 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00011 -0.83793 -0.00011 -0.00002 -0.39372 -0.00002 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00011 -0.00011 -0.83793 0.00002 -0.00002 -0.39372 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00050 0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.48846 -0.00030 -0.00030 -0.00030 ...
|
|
-0.00050 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00030 -1.48846 -0.00015 0.00030 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00030 -0.00015 -1.48924 -0.00015 ...
|
|
-0.00050 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00030 0.00030 -0.00015 -1.48846 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 1
|
|
0.70259 1.18814 0.00002 -0.00002 0.00002 0.00004 -0.00004 0.00004 -0.00004 0.00004 0.00000 0.00004 ...
|
|
1.18814 2.00631 0.00004 -0.00004 0.00004 0.00006 -0.00006 0.00006 -0.00006 0.00006 0.00000 0.00006 ...
|
|
0.00002 0.00004 -0.46399 -0.00014 0.00014 -0.57786 -0.00019 0.00019 -0.00001 0.00001 0.00001 0.00000 ...
|
|
-0.00002 -0.00004 -0.00014 -0.46399 -0.00014 -0.00019 -0.57786 -0.00019 0.00000 -0.00001 0.00002 -0.00001 ...
|
|
0.00002 0.00004 0.00014 -0.00014 -0.46399 0.00019 -0.00019 -0.57786 -0.00001 0.00000 0.00001 0.00001 ...
|
|
0.00004 0.00006 -0.57786 -0.00019 0.00019 -0.69482 -0.00027 0.00027 -0.00001 0.00001 0.00001 0.00000 ...
|
|
-0.00004 -0.00006 -0.00019 -0.57786 -0.00019 -0.00027 -0.69482 -0.00027 0.00000 -0.00001 0.00002 -0.00001 ...
|
|
0.00004 0.00006 0.00019 -0.00019 -0.57786 0.00027 -0.00027 -0.69482 -0.00001 0.00000 0.00001 0.00001 ...
|
|
-0.00004 -0.00006 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.02583 -0.00002 -0.00002 -0.00002 ...
|
|
0.00004 0.00006 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.02583 -0.00001 0.00002 ...
|
|
0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.02598 -0.00001 ...
|
|
0.00004 0.00006 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.02583 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 2
|
|
0.70251 1.18800 -0.00002 0.00002 -0.00002 -0.00003 0.00003 -0.00003 -0.00005 0.00005 0.00000 0.00005 ...
|
|
1.18800 2.00609 -0.00003 0.00003 -0.00003 -0.00005 0.00005 -0.00005 -0.00007 0.00007 0.00000 0.00007 ...
|
|
-0.00002 -0.00003 -0.46390 -0.00018 0.00018 -0.57773 -0.00026 0.00026 0.00001 -0.00001 -0.00000 0.00001 ...
|
|
0.00002 0.00003 -0.00018 -0.46390 -0.00018 -0.00026 -0.57773 -0.00026 0.00001 0.00001 -0.00001 0.00001 ...
|
|
-0.00002 -0.00003 0.00018 -0.00018 -0.46390 0.00026 -0.00026 -0.57773 0.00001 0.00001 -0.00000 -0.00001 ...
|
|
-0.00003 -0.00005 -0.57773 -0.00026 0.00026 -0.69464 -0.00036 0.00036 0.00002 -0.00002 -0.00001 0.00001 ...
|
|
0.00003 0.00005 -0.00026 -0.57773 -0.00026 -0.00036 -0.69464 -0.00036 0.00001 0.00002 -0.00001 0.00002 ...
|
|
-0.00003 -0.00005 0.00026 -0.00026 -0.57773 0.00036 -0.00036 -0.69464 0.00002 0.00001 -0.00001 -0.00002 ...
|
|
-0.00005 -0.00007 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 -0.02583 -0.00002 -0.00002 -0.00002 ...
|
|
0.00005 0.00007 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.02583 -0.00001 0.00002 ...
|
|
0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.02598 -0.00001 ...
|
|
0.00005 0.00007 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00002 -0.00001 -0.02583 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
0.77918 0.21912 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00424 0.00424 0.00000 0.00424 ...
|
|
0.21912 0.14328 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00709 -0.00709 0.00000 -0.00709 ...
|
|
0.00000 0.00000 0.57274 -0.00127 0.00127 0.50713 0.00059 -0.00059 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00127 0.57274 -0.00127 0.00059 0.50713 0.00059 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00127 -0.00127 0.57274 -0.00059 0.00059 0.50713 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.50713 0.00059 -0.00059 0.47088 0.00222 -0.00222 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00059 0.50713 0.00059 0.00222 0.47088 0.00222 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00059 0.00059 0.50713 -0.00222 0.00222 0.47088 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00424 0.00709 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.66444 -0.00470 -0.00017 -0.00470 ...
|
|
0.00424 -0.00709 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00470 0.66444 -0.00009 0.00470 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00009 0.67536 -0.00009 ...
|
|
0.00424 -0.00709 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00470 0.00470 -0.00009 0.66444 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.77879 0.22006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00413 0.00413 0.00000 0.00413 ...
|
|
0.22006 0.14094 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00687 -0.00687 0.00000 -0.00687 ...
|
|
0.00000 0.00000 0.57248 -0.00130 0.00130 0.50743 0.00062 -0.00062 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00130 0.57248 -0.00130 0.00062 0.50743 0.00062 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00130 -0.00130 0.57248 -0.00062 0.00062 0.50743 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.50743 0.00062 -0.00062 0.47084 0.00220 -0.00220 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00062 0.50743 0.00062 0.00220 0.47084 0.00220 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00062 0.00062 0.50743 -0.00220 0.00220 0.47084 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00413 0.00687 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.66362 -0.00475 0.00011 -0.00475 ...
|
|
0.00413 -0.00687 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00475 0.66362 0.00005 0.00475 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00005 0.67481 0.00005 ...
|
|
0.00413 -0.00687 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00475 0.00475 0.00005 0.66362 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 1
|
|
2.50006 -0.63748 -0.00278 0.00278 -0.00278 0.00151 -0.00151 0.00151 -0.00708 0.00708 0.00000 0.00708 ...
|
|
-0.63748 0.17633 0.00306 -0.00306 0.00306 -0.00173 0.00173 -0.00173 -0.00080 0.00080 0.00000 0.00080 ...
|
|
-0.00278 0.00306 3.80833 -0.06093 0.06093 -2.12073 0.03176 -0.03176 0.00161 -0.00161 -0.00076 0.00081 ...
|
|
0.00278 -0.00306 -0.06093 3.80833 -0.06093 0.03176 -2.12073 0.03176 0.00081 0.00161 -0.00151 0.00161 ...
|
|
-0.00278 0.00306 0.06093 -0.06093 3.80833 -0.03176 0.03176 -2.12073 0.00161 0.00081 -0.00076 -0.00161 ...
|
|
0.00151 -0.00173 -2.12073 0.03176 -0.03176 1.18801 -0.01684 0.01684 -0.00089 0.00089 0.00039 -0.00044 ...
|
|
-0.00151 0.00173 0.03176 -2.12073 0.03176 -0.01684 1.18801 -0.01684 -0.00044 -0.00089 0.00078 -0.00089 ...
|
|
0.00151 -0.00173 -0.03176 0.03176 -2.12073 0.01684 -0.01684 1.18801 -0.00089 -0.00044 0.00039 0.00089 ...
|
|
-0.00708 -0.00080 0.00161 0.00081 0.00161 -0.00089 -0.00044 -0.00089 0.13793 -0.00264 -0.00375 -0.00264 ...
|
|
0.00708 0.00080 -0.00161 0.00161 0.00081 0.00089 -0.00089 -0.00044 -0.00264 0.13793 -0.00188 0.00264 ...
|
|
0.00000 0.00000 -0.00076 -0.00151 -0.00076 0.00039 0.00078 0.00039 -0.00375 -0.00188 0.85692 -0.00188 ...
|
|
0.00708 0.00080 0.00081 0.00161 -0.00161 -0.00044 -0.00089 0.00089 -0.00264 0.00264 -0.00188 0.13793 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 2
|
|
2.49509 -0.63400 0.00270 -0.00270 0.00270 -0.00148 0.00148 -0.00148 -0.00647 0.00647 0.00000 0.00647 ...
|
|
-0.63400 0.17486 -0.00258 0.00258 -0.00258 0.00147 -0.00147 0.00147 -0.00112 0.00112 0.00000 0.00112 ...
|
|
0.00270 -0.00258 3.74445 -0.05557 0.05557 -2.08553 0.02877 -0.02877 -0.00166 0.00166 0.00088 -0.00099 ...
|
|
-0.00270 0.00258 -0.05557 3.74445 -0.05557 0.02877 -2.08553 0.02877 -0.00099 -0.00166 0.00176 -0.00166 ...
|
|
0.00270 -0.00258 0.05557 -0.05557 3.74445 -0.02877 0.02877 -2.08553 -0.00166 -0.00099 0.00088 0.00166 ...
|
|
-0.00148 0.00147 -2.08553 0.02877 -0.02877 1.16861 -0.01517 0.01517 0.00096 -0.00096 -0.00052 0.00058 ...
|
|
0.00148 -0.00147 0.02877 -2.08553 0.02877 -0.01517 1.16861 -0.01517 0.00058 0.00096 -0.00105 0.00096 ...
|
|
-0.00148 0.00147 -0.02877 0.02877 -2.08553 0.01517 -0.01517 1.16861 0.00096 0.00058 -0.00052 -0.00096 ...
|
|
-0.00647 -0.00112 -0.00166 -0.00099 -0.00166 0.00096 0.00058 0.00096 0.13781 -0.00265 -0.00348 -0.00265 ...
|
|
0.00647 0.00112 0.00166 -0.00166 -0.00099 -0.00096 0.00096 0.00058 -0.00265 0.13781 -0.00174 0.00265 ...
|
|
0.00000 0.00000 0.00088 0.00176 0.00088 -0.00052 -0.00105 -0.00052 -0.00348 -0.00174 0.85753 -0.00174 ...
|
|
0.00647 0.00112 -0.00099 -0.00166 0.00166 0.00058 0.00096 -0.00096 -0.00265 0.00265 -0.00174 0.13781 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 93.888E-04; max= 51.792E-03
|
|
0.2500 0.2500 0.2500 1 4.80923E-02 kpt; spin; max resid(k); each band:
|
|
7.38E-04 6.67E-04 5.48E-04 4.09E-04 7.40E-04 4.81E-04 9.05E-04 5.98E-04
|
|
4.01E-03 4.08E-02 1.42E-04 4.81E-02 1.60E-04 3.02E-02 2.71E-02 1.46E-04
|
|
1.88E-02 4.08E-02 1.77E-02 9.78E-04 6.70E-03 9.72E-03 6.07E-03 1.58E-03
|
|
6.90E-04 1.61E-03 4.63E-03 5.15E-03 3.32E-03 4.49E-03
|
|
-0.2500 0.2500 0.2500 1 5.16987E-02 kpt; spin; max resid(k); each band:
|
|
7.75E-04 6.30E-04 6.94E-04 3.50E-04 3.35E-04 6.30E-04 7.53E-04 5.47E-04
|
|
4.61E-02 5.80E-03 7.20E-03 4.97E-02 3.52E-03 9.15E-03 9.50E-03 5.17E-02
|
|
3.53E-02 8.98E-03 9.85E-04 1.29E-03 7.57E-03 6.70E-03 4.75E-03 2.51E-03
|
|
4.74E-03 1.60E-03 4.42E-03 4.98E-03 4.60E-03 5.61E-03
|
|
-0.2500 -0.2500 0.2500 1 4.83027E-02 kpt; spin; max resid(k); each band:
|
|
5.97E-04 5.81E-04 5.53E-04 6.02E-04 2.56E-04 2.65E-04 6.80E-04 7.37E-04
|
|
4.83E-02 3.80E-02 6.56E-04 1.50E-02 1.27E-04 2.86E-02 4.07E-02 4.03E-02
|
|
2.50E-02 1.42E-02 4.78E-04 4.64E-04 7.22E-03 7.05E-03 2.09E-03 2.44E-03
|
|
9.23E-04 5.82E-04 4.95E-03 5.00E-03 3.89E-03 5.16E-03
|
|
0.2500 0.2500 0.2500 2 4.78938E-02 kpt; spin; max resid(k); each band:
|
|
6.90E-04 6.87E-04 3.00E-04 1.62E-04 2.16E-04 4.55E-04 5.94E-04 3.38E-04
|
|
3.60E-03 4.10E-02 6.38E-05 4.79E-02 7.59E-05 3.08E-02 6.91E-05 2.89E-02
|
|
1.44E-02 4.16E-02 1.71E-02 9.00E-04 6.43E-03 9.59E-03 5.63E-03 1.69E-03
|
|
6.85E-04 1.61E-03 4.62E-03 5.12E-03 3.28E-03 5.07E-03
|
|
-0.2500 0.2500 0.2500 2 5.17922E-02 kpt; spin; max resid(k); each band:
|
|
7.46E-04 6.36E-04 4.67E-04 3.74E-04 1.92E-04 2.66E-04 4.79E-04 6.19E-04
|
|
4.65E-02 5.24E-03 8.57E-03 4.93E-02 3.92E-03 1.84E-03 1.36E-02 5.18E-02
|
|
3.14E-02 1.02E-02 1.00E-03 1.20E-03 7.00E-03 6.51E-03 5.40E-03 2.38E-03
|
|
4.17E-03 1.79E-03 4.39E-03 4.93E-03 3.98E-03 7.84E-03
|
|
-0.2500 -0.2500 0.2500 2 4.84358E-02 kpt; spin; max resid(k); each band:
|
|
6.01E-04 6.11E-04 3.02E-04 2.58E-04 2.37E-04 2.69E-04 4.13E-04 4.46E-04
|
|
4.84E-02 3.96E-02 2.71E-04 2.24E-03 7.34E-05 3.07E-02 4.03E-02 3.94E-02
|
|
2.50E-02 1.56E-02 3.95E-04 3.74E-04 7.35E-03 7.14E-03 2.30E-03 2.37E-03
|
|
9.16E-04 5.78E-04 4.93E-03 4.97E-03 3.85E-03 4.80E-03
|
|
reduced coordinates (array xred) for 4 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
-0.000000000000 0.000000000000 0.500000000000
|
|
0.500000000000 0.500000000000 0.250000000000
|
|
0.500000000000 0.500000000000 0.750000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
3 0.000000000000 0.000000000000 0.000000000000
|
|
4 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 2.09554174601640 2.09554174601640 -0.00000000000000
|
|
3 2.09554174601640 2.09554174601640 2.09554174601640
|
|
4 4.19108349203280 4.19108349203280 2.09554174601640
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
3 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
4 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
3 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
4 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.920000000000 7.920000000000 7.920000000000 bohr
|
|
= 4.191083492033 4.191083492033 4.191083492033 angstroms
|
|
prteigrs : about to open file t08o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.23841 Average Vxc (hartree)= -0.56260
|
|
Magnetization (Bohr magneton)= 6.03824544E-02
|
|
Total spin up = 2.40301912E+01 Total spin down = 2.39698088E+01
|
|
Eigenvalues (hartree) for nkpt= 3 k points, SPIN UP:
|
|
kpt# 1, nband= 30, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-4.73518 -4.70104 -3.16097 -3.15786 -3.10144 -3.09871 -3.03898 -3.01532
|
|
-0.71779 -0.69789 -0.47088 -0.40723 -0.36656 -0.34084 -0.30301 -0.28253
|
|
-0.27175 -0.24415 -0.21115 -0.17399 0.20166 0.21612 0.21900 0.22119
|
|
0.23190 0.24408 0.52379 0.75291 0.79252 0.91429
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.96728 0.05452 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 2, nband= 30, wtk= 0.50000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-4.71459 -4.68097 -3.13565 -3.10294 -3.08031 -3.06829 -3.02256 -2.99751
|
|
-0.70973 -0.68955 -0.39483 -0.37902 -0.32830 -0.30707 -0.29802 -0.28416
|
|
-0.23898 -0.19796 -0.08799 -0.03896 0.18996 0.21535 0.21703 0.24289
|
|
0.24892 0.25994 0.66479 0.72848 0.84768 0.87736
|
|
occupation numbers for kpt# 2
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.10273
|
|
0.00148 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 3, nband= 30, wtk= 0.25000, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
|
|
-4.72483 -4.69700 -3.14315 -3.13180 -3.11669 -3.08425 -3.02527 -3.01091
|
|
-0.71660 -0.70191 -0.39692 -0.39459 -0.38406 -0.37138 -0.31972 -0.29528
|
|
-0.21676 -0.19083 -0.15167 -0.11806 0.19191 0.20508 0.23085 0.23166
|
|
0.23307 0.25110 0.58639 0.62516 0.89967 0.90783
|
|
occupation numbers for kpt# 3
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.98377 0.97203
|
|
0.93459 0.00017 0.00000 0.00000 0.00000 0.00000
|
|
Eigenvalues (hartree) for nkpt= 3 k points, SPIN DOWN:
|
|
kpt# 1, nband= 30, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-4.72887 -4.70719 -3.15789 -3.15686 -3.10145 -3.09932 -3.04001 -3.01717
|
|
-0.71682 -0.69701 -0.46987 -0.40657 -0.36689 -0.33897 -0.29990 -0.28413
|
|
-0.27313 -0.24335 -0.21268 -0.17419 0.20272 0.21733 0.21995 0.22279
|
|
0.23278 0.24503 0.52439 0.75347 0.79303 0.91577
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.94445 0.03073 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 2, nband= 30, wtk= 0.50000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-4.70814 -4.68725 -3.13295 -3.09501 -3.08833 -3.06999 -3.01447 -3.00589
|
|
-0.70885 -0.68869 -0.39406 -0.37727 -0.32980 -0.30284 -0.29509 -0.28933
|
|
-0.23959 -0.19805 -0.08734 -0.03967 0.19097 0.21638 0.21785 0.24393
|
|
0.25037 0.26106 0.66542 0.72906 0.84699 0.88307
|
|
occupation numbers for kpt# 2
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.05923
|
|
0.00036 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 3, nband= 30, wtk= 0.25000, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
|
|
-4.71542 -4.70625 -3.14121 -3.13121 -3.10989 -3.09067 -3.02634 -3.01214
|
|
-0.71575 -0.70108 -0.39637 -0.39267 -0.38335 -0.37149 -0.31921 -0.29579
|
|
-0.21622 -0.19202 -0.15182 -0.11820 0.19273 0.20633 0.23183 0.23273
|
|
0.23443 0.25202 0.58703 0.62578 0.89993 0.90788
|
|
occupation numbers for kpt# 3
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.96867 0.94608
|
|
0.87006 0.00006 0.00000 0.00000 0.00000 0.00000
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 1.5183E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 1.5171E+00 at reduced coord. 0.0000 0.0000 0.5000
|
|
) Minimum= 9.7263E-03 at reduced coord. 0.1875 0.1875 0.1563
|
|
)Next minimum= 9.7263E-03 at reduced coord. 0.3125 0.1875 0.1563
|
|
Integrated= 4.8001E+01
|
|
Spin up density [el/Bohr^3]
|
|
) Maximum= 7.5944E-01 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 7.5833E-01 at reduced coord. 0.0000 0.0000 0.5000
|
|
) Minimum= 4.8335E-03 at reduced coord. 0.8125 0.6875 0.3438
|
|
)Next minimum= 4.8335E-03 at reduced coord. 0.6875 0.8125 0.3438
|
|
Integrated= 2.4031E+01
|
|
Spin down density [el/Bohr^3]
|
|
) Maximum= 7.5891E-01 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 7.5874E-01 at reduced coord. 0.0000 0.0000 0.5000
|
|
) Minimum= 4.7875E-03 at reduced coord. 0.1875 0.1875 0.1563
|
|
)Next minimum= 4.7875E-03 at reduced coord. 0.3125 0.1875 0.1563
|
|
Integrated= 2.3970E+01
|
|
Magnetization (spin up - spin down) [el/Bohr^3]
|
|
) Maximum= 1.7791E-03 at reduced coord. 0.3750 0.4375 0.9063
|
|
)Next maximum= 1.7791E-03 at reduced coord. 0.4375 0.3750 0.9063
|
|
) Minimum= -4.1191E-04 at reduced coord. 0.0000 0.0000 0.5000
|
|
)Next minimum= -3.4644E-04 at reduced coord. 0.0625 0.0000 0.5000
|
|
Integrated= 6.0385E-02
|
|
Relative magnetization (=zeta, between -1 and 1)
|
|
) Maximum= 2.4438E-02 at reduced coord. 0.6250 0.7500 0.0000
|
|
)Next maximum= 2.4438E-02 at reduced coord. 0.7500 0.6250 0.0000
|
|
) Minimum= -1.7885E-02 at reduced coord. 0.5000 0.0000 0.5000
|
|
)Next minimum= -1.7885E-02 at reduced coord. 0.0000 0.5000 0.5000
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 4.66521383607187E+01
|
|
hartree : 3.52417122008139E+01
|
|
xc : -2.87981267137906E+01
|
|
Ewald energy : -2.38122809319194E+02
|
|
psp_core : 2.14477051759375E+01
|
|
local_psp : -1.15467193511929E+02
|
|
spherical_terms : -7.29992505002066E+01
|
|
internal : -3.52045824307650E+02
|
|
'-kT*entropy' : -1.41041540690049E-03
|
|
total_energy : -3.52047234723057E+02
|
|
total_energy_eV : -9.57969244090062E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 1, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -6.23781957689412E+01
|
|
Ewald energy : -2.38122809319194E+02
|
|
psp_core : 2.14477051759375E+01
|
|
xc_dc : -2.62679944132658E+01
|
|
spherical_terms : -4.76423769607508E+01
|
|
internal : -3.52963671286214E+02
|
|
'-kT*entropy' : -1.41041540690049E-03
|
|
total_energy_dc : -3.52965081701621E+02
|
|
total_energy_dc_eV : -9.60466832735907E+03
|
|
...
|
|
|
|
|
|
===> extra information on forces <===
|
|
ewald contribution to reduced grads
|
|
1 -0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 -0.000000000000 -0.000000000000
|
|
3 -0.000000000000 -0.000000000000 -0.000000000000
|
|
4 -0.000000000000 0.000000000000 -0.000000000000
|
|
nonlocal contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
3 0.000000000000 0.000000000000 0.000000000000
|
|
4 0.000000000000 -0.000000000000 -0.000000000000
|
|
local psp contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 -0.000000000000 0.000000000000 -0.000000000000
|
|
3 0.000000000000 0.000000000000 -0.011507319999
|
|
4 0.000000000000 -0.000000000000 0.011507319999
|
|
residual contribution to red. grads
|
|
1 -0.000000000000 -0.000000000000 -0.000000000000
|
|
2 -0.000000000000 -0.000000000000 0.000000000000
|
|
3 0.000000000000 0.000000000000 0.011507319999
|
|
4 0.000000000000 0.000000000000 -0.011507319999
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.42572490E-01 sigma(3 2)= 3.85840475E-04
|
|
sigma(2 2)= 1.42572490E-01 sigma(3 1)= 3.85840475E-04
|
|
sigma(3 3)= 1.42572490E-01 sigma(2 1)= -3.85840475E-04
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -4.1946E+03 GPa]
|
|
- sigma(1 1)= 4.19462676E+03 sigma(3 2)= 1.13518168E+01
|
|
- sigma(2 2)= 4.19462676E+03 sigma(3 1)= 1.13518168E+01
|
|
- sigma(3 3)= 4.19462676E+03 sigma(2 1)= -1.13518168E+01
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 4, nkpt: 3, mband: 30, nsppol: 2, nspinor: 1, nspden: 2, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: 8.0, }
|
|
electrons: {nelect: 4.80000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 5.00000000E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.9600000 3.9600000 G(1)= -0.1262626 0.1262626 0.1262626
|
|
R(2)= 3.9600000 0.0000000 3.9600000 G(2)= 0.1262626 -0.1262626 0.1262626
|
|
R(3)= 7.9200000 7.9200000 0.0000000 G(3)= 0.0631313 0.0631313 -0.0631313
|
|
Unit cell volume ucvol= 2.4839654E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 24
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.37999
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 5.664374 Hartrees makes boxcut=2
|
|
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 32
|
|
ecut(hartree)= 8.000 => boxcut(ratio)= 2.24388
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 10.069997 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 30 bands with npw= 98 for ikpt= 1 by node 0
|
|
P newkpt: treating 30 bands with npw= 94 for ikpt= 2 by node 0
|
|
P newkpt: treating 30 bands with npw= 96 for ikpt= 3 by node 0
|
|
P newkpt: treating 30 bands with npw= 98 for ikpt= 1 by node 0
|
|
P newkpt: treating 30 bands with npw= 94 for ikpt= 2 by node 0
|
|
P newkpt: treating 30 bands with npw= 96 for ikpt= 3 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 95.500 95.486
|
|
|
|
|
|
******************************************
|
|
DFT+U Method used: FLL
|
|
******************************************
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 17, nstep: 3, nline: 4, wfoptalg: 10, }
|
|
tolerances: {toldfe: 1.00E-07, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2 magn
|
|
|
|
ETOT 1 -355.19970337385 -3.55E+02 4.07E+00 9.45E+01 0.400
|
|
|
|
#electrons spin up= 23.799821, spin down= 24.200179, magnetization= 0.400358
|
|
prteigrs : about to open file t08o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.76886 Average Vxc (hartree)= -0.53384
|
|
Magnetization (Bohr magneton)= 4.00357516E-01
|
|
Total spin up = 2.37998212E+01 Total spin down = 2.42001788E+01
|
|
Eigenvalues (hartree) for nkpt= 3 k points, SPIN UP:
|
|
kpt# 1, nband= 30, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-3.39412 -3.30669 -1.93671 -1.92599 -1.87830 -1.86057 -1.81944 -1.76550
|
|
-0.37047 -0.31229 0.18562 0.26227 0.28114 0.30708 0.31927 0.34388
|
|
0.40463 0.43387 0.46741 0.48641 0.50046 0.53483 0.56841 0.64361
|
|
0.68232 0.78940 0.86461 0.99303 1.16387 1.37805
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 2, nband= 30, wtk= 0.50000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-3.42264 -3.40825 -1.91585 -1.89215 -1.86222 -1.82531 -1.79306 -1.73399
|
|
-0.32863 -0.30860 0.22386 0.25084 0.26842 0.29388 0.33404 0.38325
|
|
0.43477 0.49703 0.55352 0.59859 0.63635 0.67394 0.71812 0.78566
|
|
0.84285 1.03364 1.09848 1.28000 1.33634 1.44182
|
|
occupation numbers for kpt# 2
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 3, nband= 30, wtk= 0.25000, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
|
|
-3.38860 -3.36527 -1.93866 -1.92627 -1.89198 -1.86422 -1.81008 -1.76103
|
|
-0.36474 -0.33217 0.20140 0.24718 0.28879 0.31493 0.33230 0.35955
|
|
0.42118 0.46076 0.49952 0.53204 0.55171 0.59370 0.64423 0.68041
|
|
0.77185 0.84124 0.99695 1.06330 1.20467 1.44929
|
|
occupation numbers for kpt# 3
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.19928 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Eigenvalues (hartree) for nkpt= 3 k points, SPIN DOWN:
|
|
kpt# 1, nband= 30, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-3.39757 -3.28130 -1.93111 -1.90295 -1.87869 -1.83933 -1.81973 -1.76209
|
|
-0.37673 -0.31461 0.19970 0.25846 0.27963 0.31259 0.31755 0.33810
|
|
0.40686 0.43158 0.45201 0.49098 0.50264 0.51403 0.56699 0.62326
|
|
0.67659 0.76587 0.85409 1.00415 1.20706 1.32331
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.80141 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 2, nband= 30, wtk= 0.50000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-3.45690 -3.38556 -1.91135 -1.89330 -1.85333 -1.82000 -1.79146 -1.75960
|
|
-0.32711 -0.31011 0.21224 0.24261 0.26739 0.29408 0.32595 0.36573
|
|
0.43455 0.50032 0.54433 0.60217 0.65117 0.67787 0.75687 0.81101
|
|
0.87528 1.02123 1.13584 1.23158 1.32192 1.43608
|
|
occupation numbers for kpt# 2
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99965 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 3, nband= 30, wtk= 0.25000, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
|
|
-3.42248 -3.35750 -1.93448 -1.90025 -1.89246 -1.87242 -1.84794 -1.78263
|
|
-0.36619 -0.32659 0.20422 0.25210 0.29480 0.32457 0.34120 0.36964
|
|
0.40820 0.45536 0.49343 0.52547 0.55388 0.58223 0.64048 0.67023
|
|
0.72113 0.84561 0.93003 1.13445 1.24764 1.47848
|
|
occupation numbers for kpt# 3
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
ETOT 2 -352.82382578053 2.38E+00 1.65E-02 1.34E+01 0.323
|
|
|
|
#electrons spin up= 23.838636, spin down= 24.161364, magnetization= 0.322728
|
|
prteigrs : about to open file t08o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.32071 Average Vxc (hartree)= -0.56726
|
|
Magnetization (Bohr magneton)= 3.22728349E-01
|
|
Total spin up = 2.38386358E+01 Total spin down = 2.41613642E+01
|
|
Eigenvalues (hartree) for nkpt= 3 k points, SPIN UP:
|
|
kpt# 1, nband= 30, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-4.98300 -4.94302 -3.38793 -3.38354 -3.32441 -3.31916 -3.25692 -3.23047
|
|
-0.66344 -0.62178 -0.60842 -0.58134 -0.51288 -0.50131 -0.45262 -0.43243
|
|
-0.41580 -0.38698 -0.34339 -0.32231 0.25141 0.25704 0.30573 0.31118
|
|
0.31798 0.33476 0.56976 0.78015 0.80300 0.93705
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99648
|
|
0.77981 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 2, nband= 30, wtk= 0.50000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-4.96155 -4.92195 -3.36085 -3.32560 -3.29999 -3.28821 -3.24236 -3.21013
|
|
-0.63978 -0.59155 -0.56631 -0.55062 -0.48621 -0.46522 -0.43228 -0.40641
|
|
-0.37093 -0.34256 -0.23275 -0.17812 0.25499 0.25844 0.28833 0.32283
|
|
0.33468 0.33803 0.69978 0.73086 0.88654 0.94920
|
|
occupation numbers for kpt# 2
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.27461
|
|
0.00004 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 3, nband= 30, wtk= 0.25000, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
|
|
-4.97243 -4.93858 -3.36893 -3.35502 -3.34236 -3.30291 -3.24167 -3.22640
|
|
-0.64359 -0.60676 -0.57018 -0.57005 -0.55763 -0.52468 -0.46645 -0.40274
|
|
-0.36516 -0.33348 -0.29556 -0.26509 0.24456 0.24772 0.31333 0.31991
|
|
0.32108 0.34653 0.62862 0.65813 0.91463 0.94623
|
|
occupation numbers for kpt# 3
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.98152 0.58933
|
|
0.45806 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Eigenvalues (hartree) for nkpt= 3 k points, SPIN DOWN:
|
|
kpt# 1, nband= 30, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-4.97988 -4.95050 -3.38644 -3.38615 -3.32495 -3.32404 -3.25953 -3.23513
|
|
-0.66645 -0.62578 -0.61137 -0.58577 -0.51325 -0.50601 -0.45297 -0.43769
|
|
-0.42226 -0.39085 -0.34835 -0.32668 0.24735 0.25475 0.30251 0.30929
|
|
0.31520 0.33191 0.56626 0.77685 0.79790 0.93136
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99938
|
|
0.94047 0.00077 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 2, nband= 30, wtk= 0.50000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-4.95829 -4.92955 -3.36011 -3.32640 -3.30621 -3.29108 -3.23655 -3.22064
|
|
-0.64280 -0.59432 -0.56899 -0.55408 -0.49144 -0.46860 -0.43652 -0.40921
|
|
-0.37572 -0.34601 -0.23648 -0.18294 0.25155 0.25536 0.28536 0.32011
|
|
0.33169 0.33600 0.69605 0.72807 0.87996 0.94884
|
|
occupation numbers for kpt# 2
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.56740
|
|
0.00095 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 3, nband= 30, wtk= 0.25000, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
|
|
-4.96808 -4.94733 -3.36921 -3.35783 -3.33680 -3.31249 -3.24573 -3.22903
|
|
-0.64639 -0.61029 -0.57336 -0.57093 -0.56076 -0.53018 -0.46935 -0.40717
|
|
-0.36952 -0.33956 -0.30007 -0.26879 0.24050 0.24513 0.31092 0.31755
|
|
0.31825 0.34369 0.62496 0.65493 0.91007 0.92548
|
|
occupation numbers for kpt# 3
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99719 0.81424
|
|
0.75669 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
ETOT 3 -352.30401432929 5.20E-01 4.05E-02 2.20E+00 0.249
|
|
|
|
#electrons spin up= 23.875321, spin down= 24.124679, magnetization= 0.249357
|
|
prteigrs : about to open file t08o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.23204 Average Vxc (hartree)= -0.56127
|
|
Magnetization (Bohr magneton)= 2.49357495E-01
|
|
Total spin up = 2.38753213E+01 Total spin down = 2.41246787E+01
|
|
Eigenvalues (hartree) for nkpt= 3 k points, SPIN UP:
|
|
kpt# 1, nband= 30, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-4.69214 -4.66451 -3.12362 -3.12105 -3.06514 -3.06490 -3.00477 -2.98196
|
|
-0.72420 -0.70460 -0.46010 -0.39595 -0.35724 -0.33035 -0.29422 -0.27331
|
|
-0.26187 -0.23495 -0.20193 -0.16426 0.19878 0.21389 0.21393 0.21715
|
|
0.22855 0.23954 0.52317 0.75340 0.79408 0.91261
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999
|
|
0.83807 0.01690 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 2, nband= 30, wtk= 0.50000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-4.67169 -4.64468 -3.09868 -3.06387 -3.04859 -3.03418 -2.98507 -2.96671
|
|
-0.71578 -0.69640 -0.38477 -0.36857 -0.31848 -0.29685 -0.28849 -0.27453
|
|
-0.22974 -0.18913 -0.07875 -0.03004 0.18650 0.21160 0.21538 0.23914
|
|
0.24446 0.25638 0.66480 0.73144 0.84986 0.89257
|
|
occupation numbers for kpt# 2
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.02227
|
|
0.00022 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 3, nband= 30, wtk= 0.25000, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
|
|
-4.68095 -4.66143 -3.10631 -3.09576 -3.07822 -3.05210 -2.99118 -2.97728
|
|
-0.72265 -0.70902 -0.38615 -0.38432 -0.37319 -0.36107 -0.31074 -0.28620
|
|
-0.20809 -0.18133 -0.14223 -0.10864 0.18905 0.20251 0.22633 0.22788
|
|
0.22938 0.24626 0.58577 0.62527 0.90012 0.90923
|
|
occupation numbers for kpt# 3
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.94695 0.88032
|
|
0.77406 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
Eigenvalues (hartree) for nkpt= 3 k points, SPIN DOWN:
|
|
kpt# 1, nband= 30, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-4.69157 -4.66730 -3.12370 -3.12236 -3.06695 -3.06558 -3.00610 -2.98373
|
|
-0.72828 -0.70862 -0.46200 -0.39801 -0.35948 -0.33126 -0.29494 -0.27636
|
|
-0.26392 -0.23692 -0.20440 -0.16641 0.19512 0.20943 0.21067 0.21373
|
|
0.22443 0.23519 0.51985 0.75022 0.79103 0.90971
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.98431 0.18615 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 2, nband= 30, wtk= 0.50000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-4.67105 -4.64752 -3.09902 -3.06415 -3.05128 -3.03554 -2.98316 -2.97092
|
|
-0.71980 -0.70048 -0.38618 -0.37042 -0.32094 -0.29850 -0.29025 -0.27718
|
|
-0.23190 -0.19088 -0.08078 -0.03218 0.18265 0.20789 0.21137 0.23524
|
|
0.24072 0.25256 0.66167 0.72897 0.84818 0.91278
|
|
occupation numbers for kpt# 2
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.18296
|
|
0.00705 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 3, nband= 30, wtk= 0.25000, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
|
|
-4.67956 -4.66505 -3.10690 -3.09708 -3.07692 -3.05552 -2.99283 -2.97857
|
|
-0.72674 -0.71313 -0.38781 -0.38531 -0.37478 -0.36354 -0.31244 -0.28881
|
|
-0.21007 -0.18412 -0.14429 -0.11056 0.18496 0.19917 0.22201 0.22382
|
|
0.22594 0.24181 0.58247 0.62223 0.89643 0.90458
|
|
occupation numbers for kpt# 3
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99772 0.98994
|
|
0.95769 0.00287 0.00000 0.00000 0.00000 0.00000
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.40821456E-01 sigma(3 2)= 3.24213437E-04
|
|
sigma(2 2)= 1.40821456E-01 sigma(3 1)= 3.24213437E-04
|
|
sigma(3 3)= 1.40821456E-01 sigma(2 1)= -3.24213437E-04
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 3 was not enough SCF cycles to converge;
|
|
maximum energy difference= 5.198E-01 exceeds toldfe= 1.000E-07
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.9600000, 3.9600000, ]
|
|
- [ 3.9600000, 0.0000000, 3.9600000, ]
|
|
- [ 7.9200000, 7.9200000, 0.0000000, ]
|
|
lattice_lengths: [ 5.60029, 5.60029, 11.20057, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.4839654E+02
|
|
convergence: {deltae: 5.198E-01, res2: 2.195E+00, residm: 4.045E-02, diffor: null, }
|
|
etotal : -3.52304014E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.32039006E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.40821456E-01, -3.24213437E-04, 3.24213437E-04, ]
|
|
- [ -3.24213437E-04, 1.40821456E-01, 3.24213437E-04, ]
|
|
- [ 3.24213437E-04, 3.24213437E-04, 1.40821456E-01, ]
|
|
pressure_GPa: -4.1431E+03
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
|
|
- [ -2.7711E-17, 2.7711E-17, 5.0000E-01, Ni]
|
|
- [ 5.0000E-01, 5.0000E-01, 2.5000E-01, O]
|
|
- [ 5.0000E-01, 5.0000E-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, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.30000 8.887386 8.889782 17.777168 -0.002396
|
|
2 2.30000 8.875242 8.900240 17.775482 -0.024998
|
|
3 1.21105 1.103439 1.137547 2.240986 -0.034109
|
|
4 1.21105 1.103439 1.137547 2.240986 -0.034109
|
|
---------------------------------------------------------------------
|
|
Sum: 19.969506 20.065117 40.034622 -0.095611
|
|
Total magnetization (from the atomic spheres): -0.095611
|
|
Total magnetization (exact up - dn): -0.249365
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 18.358448412646940
|
|
Compensation charge over fine fft grid = 18.643705753291229
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
-3.87313 -1.33617 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00077 -0.00077 0.00000 -0.00077 ...
|
|
-1.33617 -0.67020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 -0.00022 0.00000 -0.00022 ...
|
|
0.00000 0.00000 -3.55344 -0.00070 0.00070 -0.83094 -0.00018 0.00018 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00070 -3.55344 -0.00070 -0.00018 -0.83094 -0.00018 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00070 -0.00070 -3.55344 0.00018 -0.00018 -0.83094 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.83094 -0.00018 0.00018 -0.39179 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00018 -0.83094 -0.00018 -0.00004 -0.39179 -0.00004 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00018 -0.00018 -0.83094 0.00004 -0.00004 -0.39179 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00077 0.00022 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.49086 0.00019 -0.00058 0.00019 ...
|
|
-0.00077 -0.00022 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 -1.49086 -0.00029 -0.00019 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00058 -0.00029 -1.49102 -0.00029 ...
|
|
-0.00077 -0.00022 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 -0.00019 -0.00029 -1.49086 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
-3.86652 -1.33276 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00063 -0.00063 0.00000 -0.00063 ...
|
|
-1.33276 -0.66972 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 -0.00019 0.00000 -0.00019 ...
|
|
0.00000 0.00000 -3.54366 -0.00059 0.00059 -0.82789 -0.00015 0.00015 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00059 -3.54366 -0.00059 -0.00015 -0.82789 -0.00015 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00059 -0.00059 -3.54366 0.00015 -0.00015 -0.82789 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.82789 -0.00015 0.00015 -0.39112 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00015 -0.82789 -0.00015 -0.00004 -0.39112 -0.00004 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00015 -0.00015 -0.82789 0.00004 -0.00004 -0.39112 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00063 0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.47473 0.00038 -0.00032 0.00038 ...
|
|
-0.00063 -0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00038 -1.47473 -0.00016 -0.00038 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00032 -0.00016 -1.47432 -0.00016 ...
|
|
-0.00063 -0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00038 -0.00038 -0.00016 -1.47473 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 1
|
|
0.70341 1.18959 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00004 0.00004 0.00000 0.00004 ...
|
|
1.18959 2.00889 0.00002 -0.00002 0.00002 0.00004 -0.00004 0.00004 -0.00005 0.00005 0.00000 0.00005 ...
|
|
0.00001 0.00002 -0.46676 -0.00012 0.00012 -0.58182 -0.00016 0.00016 -0.00001 0.00001 0.00000 0.00000 ...
|
|
-0.00001 -0.00002 -0.00012 -0.46676 -0.00012 -0.00016 -0.58182 -0.00016 0.00000 -0.00001 0.00001 -0.00001 ...
|
|
0.00001 0.00002 0.00012 -0.00012 -0.46676 0.00016 -0.00016 -0.58182 -0.00001 0.00000 0.00000 0.00001 ...
|
|
0.00002 0.00004 -0.58182 -0.00016 0.00016 -0.70048 -0.00023 0.00023 -0.00001 0.00001 0.00001 0.00001 ...
|
|
-0.00002 -0.00004 -0.00016 -0.58182 -0.00016 -0.00023 -0.70048 -0.00023 0.00001 -0.00001 0.00001 -0.00001 ...
|
|
0.00002 0.00004 0.00016 -0.00016 -0.58182 0.00023 -0.00023 -0.70048 -0.00001 0.00001 0.00001 0.00001 ...
|
|
-0.00004 -0.00005 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.02601 -0.00001 -0.00002 -0.00001 ...
|
|
0.00004 0.00005 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.02601 -0.00001 0.00001 ...
|
|
0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.02616 -0.00001 ...
|
|
0.00004 0.00005 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.02601 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 2
|
|
0.70404 1.19067 -0.00002 0.00002 -0.00002 -0.00004 0.00004 -0.00004 -0.00004 0.00004 0.00000 0.00004 ...
|
|
1.19067 2.01072 -0.00004 0.00004 -0.00004 -0.00006 0.00006 -0.00006 -0.00006 0.00006 0.00000 0.00006 ...
|
|
-0.00002 -0.00004 -0.46739 -0.00016 0.00016 -0.58273 -0.00022 0.00022 0.00002 -0.00002 -0.00001 0.00001 ...
|
|
0.00002 0.00004 -0.00016 -0.46739 -0.00016 -0.00022 -0.58273 -0.00022 0.00001 0.00002 -0.00001 0.00002 ...
|
|
-0.00002 -0.00004 0.00016 -0.00016 -0.46739 0.00022 -0.00022 -0.58273 0.00002 0.00001 -0.00001 -0.00002 ...
|
|
-0.00004 -0.00006 -0.58273 -0.00022 0.00022 -0.70177 -0.00031 0.00031 0.00002 -0.00002 -0.00001 0.00001 ...
|
|
0.00004 0.00006 -0.00022 -0.58273 -0.00022 -0.00031 -0.70177 -0.00031 0.00001 0.00002 -0.00002 0.00002 ...
|
|
-0.00004 -0.00006 0.00022 -0.00022 -0.58273 0.00031 -0.00031 -0.70177 0.00002 0.00001 -0.00001 -0.00002 ...
|
|
-0.00004 -0.00006 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 -0.02606 -0.00002 -0.00002 -0.00002 ...
|
|
0.00004 0.00006 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.02606 -0.00001 0.00002 ...
|
|
0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.02621 -0.00001 ...
|
|
0.00004 0.00006 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00002 -0.00001 -0.02606 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
0.77806 0.22105 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00410 0.00410 0.00000 0.00410 ...
|
|
0.22105 0.14047 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00679 -0.00679 0.00000 -0.00679 ...
|
|
0.00000 0.00000 0.57209 -0.00122 0.00122 0.50775 0.00052 -0.00052 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00122 0.57209 -0.00122 0.00052 0.50775 0.00052 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00122 -0.00122 0.57209 -0.00052 0.00052 0.50775 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.50775 0.00052 -0.00052 0.47145 0.00227 -0.00227 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00052 0.50775 0.00052 0.00227 0.47145 0.00227 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00052 0.00052 0.50775 -0.00227 0.00227 0.47145 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00410 0.00679 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.66223 -0.00485 -0.00006 -0.00485 ...
|
|
0.00410 -0.00679 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00485 0.66223 -0.00003 0.00485 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00003 0.67400 -0.00003 ...
|
|
0.00410 -0.00679 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00485 0.00485 -0.00003 0.66223 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.77743 0.22227 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00422 0.00422 0.00000 0.00422 ...
|
|
0.22227 0.13831 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00705 -0.00705 0.00000 -0.00705 ...
|
|
0.00000 0.00000 0.57182 -0.00132 0.00132 0.50795 0.00067 -0.00067 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00132 0.57182 -0.00132 0.00067 0.50795 0.00067 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00132 -0.00132 0.57182 -0.00067 0.00067 0.50795 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.50795 0.00067 -0.00067 0.47212 0.00203 -0.00203 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00067 0.50795 0.00067 0.00203 0.47212 0.00203 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00067 0.00067 0.50795 -0.00203 0.00203 0.47212 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00422 0.00705 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.66182 -0.00490 -0.00015 -0.00490 ...
|
|
0.00422 -0.00705 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00490 0.66182 -0.00008 0.00490 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00008 0.67341 -0.00008 ...
|
|
0.00422 -0.00705 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00490 0.00490 -0.00008 0.66182 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 1
|
|
2.48757 -0.62954 -0.00253 0.00253 -0.00253 0.00131 -0.00131 0.00131 -0.00701 0.00701 0.00000 0.00701 ...
|
|
-0.62954 0.17281 0.00286 -0.00286 0.00286 -0.00157 0.00157 -0.00157 -0.00061 0.00061 0.00000 0.00061 ...
|
|
-0.00253 0.00286 3.68266 -0.07574 0.07574 -2.04909 0.03973 -0.03973 0.00103 -0.00103 -0.00098 0.00108 ...
|
|
0.00253 -0.00286 -0.07574 3.68266 -0.07574 0.03973 -2.04909 0.03973 0.00108 0.00103 -0.00196 0.00103 ...
|
|
-0.00253 0.00286 0.07574 -0.07574 3.68266 -0.03973 0.03973 -2.04909 0.00103 0.00108 -0.00098 -0.00103 ...
|
|
0.00131 -0.00157 -2.04909 0.03973 -0.03973 1.14718 -0.02112 0.02112 -0.00056 0.00056 0.00055 -0.00058 ...
|
|
-0.00131 0.00157 0.03973 -2.04909 0.03973 -0.02112 1.14718 -0.02112 -0.00058 -0.00056 0.00110 -0.00056 ...
|
|
0.00131 -0.00157 -0.03973 0.03973 -2.04909 0.02112 -0.02112 1.14718 -0.00056 -0.00058 0.00055 0.00056 ...
|
|
-0.00701 -0.00061 0.00103 0.00108 0.00103 -0.00056 -0.00058 -0.00056 0.13755 -0.00250 -0.00399 -0.00250 ...
|
|
0.00701 0.00061 -0.00103 0.00103 0.00108 0.00056 -0.00056 -0.00058 -0.00250 0.13755 -0.00200 0.00250 ...
|
|
0.00000 0.00000 -0.00098 -0.00196 -0.00098 0.00055 0.00110 0.00055 -0.00399 -0.00200 0.85284 -0.00200 ...
|
|
0.00701 0.00061 0.00108 0.00103 -0.00103 -0.00058 -0.00056 0.00056 -0.00250 0.00250 -0.00200 0.13755 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 2
|
|
2.48692 -0.62920 0.00366 -0.00366 0.00366 -0.00187 0.00187 -0.00187 -0.00721 0.00721 0.00000 0.00721 ...
|
|
-0.62920 0.17282 -0.00345 0.00345 -0.00345 0.00190 -0.00190 0.00190 -0.00063 0.00063 0.00000 0.00063 ...
|
|
0.00366 -0.00345 3.93203 -0.05063 0.05063 -2.18689 0.02582 -0.02582 -0.00223 0.00223 0.00098 -0.00059 ...
|
|
-0.00366 0.00345 -0.05063 3.93203 -0.05063 0.02582 -2.18689 0.02582 -0.00059 -0.00223 0.00196 -0.00223 ...
|
|
0.00366 -0.00345 0.05063 -0.05063 3.93203 -0.02582 0.02582 -2.18689 -0.00223 -0.00059 0.00098 0.00223 ...
|
|
-0.00187 0.00190 -2.18689 0.02582 -0.02582 1.22338 -0.01342 0.01342 0.00125 -0.00125 -0.00055 0.00033 ...
|
|
0.00187 -0.00190 0.02582 -2.18689 0.02582 -0.01342 1.22338 -0.01342 0.00033 0.00125 -0.00110 0.00125 ...
|
|
-0.00187 0.00190 -0.02582 0.02582 -2.18689 0.01342 -0.01342 1.22338 0.00125 0.00033 -0.00055 -0.00125 ...
|
|
-0.00721 -0.00063 -0.00223 -0.00059 -0.00223 0.00125 0.00033 0.00125 0.13797 -0.00278 -0.00384 -0.00278 ...
|
|
0.00721 0.00063 0.00223 -0.00223 -0.00059 -0.00125 0.00125 0.00033 -0.00278 0.13797 -0.00192 0.00278 ...
|
|
0.00000 0.00000 0.00098 0.00196 0.00098 -0.00055 -0.00110 -0.00055 -0.00384 -0.00192 0.85379 -0.00192 ...
|
|
0.00721 0.00063 -0.00059 -0.00223 0.00223 0.00033 0.00125 -0.00125 -0.00278 0.00278 -0.00192 0.13797 ...
|
|
... only 12 components have been written...
|
|
|
|
"PAW+U" part of augmentation waves occupancies Rhoij:
|
|
Atom # 1 - L=2 ONLY - Spin component 1
|
|
0.66223 -0.00485 -0.00006 -0.00485 0.00000
|
|
-0.00485 0.66223 -0.00003 0.00485 0.00005
|
|
-0.00006 -0.00003 0.67400 -0.00003 0.00000
|
|
-0.00485 0.00485 -0.00003 0.66223 -0.00005
|
|
0.00000 0.00005 0.00000 -0.00005 0.67400
|
|
Atom # 1 - L=2 ONLY - Spin component 2
|
|
0.66182 -0.00490 -0.00015 -0.00490 0.00000
|
|
-0.00490 0.66182 -0.00008 0.00490 0.00013
|
|
-0.00015 -0.00008 0.67341 -0.00008 0.00000
|
|
-0.00490 0.00490 -0.00008 0.66182 -0.00013
|
|
0.00000 0.00013 0.00000 -0.00013 0.67341
|
|
Atom # 2 - L=2 ONLY - Spin component 1
|
|
0.66060 -0.00502 0.00000 -0.00502 0.00000
|
|
-0.00502 0.66060 0.00000 0.00502 -0.00000
|
|
0.00000 0.00000 0.67271 0.00000 0.00000
|
|
-0.00502 0.00502 0.00000 0.66060 0.00000
|
|
0.00000 -0.00000 0.00000 0.00000 0.67271
|
|
Atom # 2 - L=2 ONLY - Spin component 2
|
|
0.66274 -0.00497 -0.00024 -0.00497 0.00000
|
|
-0.00497 0.66274 -0.00012 0.00497 0.00021
|
|
-0.00024 -0.00012 0.67433 -0.00012 0.00000
|
|
-0.00497 0.00497 -0.00012 0.66274 -0.00021
|
|
0.00000 0.00021 0.00000 -0.00021 0.67433
|
|
|
|
---------- DFT+U DATA ---------------------------------------------------
|
|
|
|
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
|
|
|
|
Atom 1. Occ. for lpawu and for spin 1 = 3.07782
|
|
Atom 1. Occ. for lpawu and for spin 2 = 3.07560
|
|
=> On atom 1, local Mag. for lpawu is -0.002217
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.61122 -0.00448 -0.00005 -0.00448 0.00000
|
|
-0.00448 0.61122 -0.00003 0.00448 0.00004
|
|
-0.00005 -0.00003 0.62208 -0.00003 0.00000
|
|
-0.00448 0.00448 -0.00003 0.61122 -0.00004
|
|
0.00000 0.00004 0.00000 -0.00004 0.62208
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.61084 -0.00453 -0.00014 -0.00453 0.00000
|
|
-0.00453 0.61084 -0.00007 0.00453 0.00012
|
|
-0.00014 -0.00007 0.62154 -0.00007 0.00000
|
|
-0.00453 0.00453 -0.00007 0.61084 -0.00012
|
|
0.00000 0.00012 0.00000 -0.00012 0.62154
|
|
|
|
|
|
====== For Atom 2, occupations for correlated orbitals. lpawu = 2
|
|
|
|
Atom 2. Occ. for lpawu and for spin 1 = 3.07092
|
|
Atom 2. Occ. for lpawu and for spin 2 = 3.07983
|
|
=> On atom 2, local Mag. for lpawu is 0.008904
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.60971 -0.00463 0.00000 -0.00463 0.00000
|
|
-0.00463 0.60971 0.00000 0.00463 -0.00000
|
|
0.00000 0.00000 0.62089 0.00000 0.00000
|
|
-0.00463 0.00463 0.00000 0.60971 0.00000
|
|
0.00000 -0.00000 0.00000 0.00000 0.62089
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.61169 -0.00459 -0.00023 -0.00459 0.00000
|
|
-0.00459 0.61169 -0.00011 0.00459 0.00020
|
|
-0.00023 -0.00011 0.62239 -0.00011 0.00000
|
|
-0.00459 0.00459 -0.00011 0.61169 -0.00020
|
|
0.00000 0.00020 0.00000 -0.00020 0.62239
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 65.228E-04; max= 40.455E-03
|
|
0.2500 0.2500 0.2500 1 3.89078E-02 kpt; spin; max resid(k); each band:
|
|
5.12E-04 4.76E-04 3.26E-04 1.43E-04 4.43E-04 2.58E-04 4.98E-04 3.23E-04
|
|
1.17E-02 3.89E-02 3.58E-02 1.36E-04 2.08E-04 2.20E-02 1.46E-02 1.69E-04
|
|
1.28E-02 1.56E-02 7.39E-03 8.36E-04 4.99E-03 8.67E-03 5.01E-03 1.31E-03
|
|
5.45E-04 1.31E-03 3.94E-03 4.18E-03 2.62E-03 3.16E-03
|
|
-0.2500 0.2500 0.2500 1 3.96762E-02 kpt; spin; max resid(k); each band:
|
|
5.43E-04 4.37E-04 4.14E-04 2.38E-04 1.77E-04 2.88E-04 4.04E-04 3.84E-04
|
|
3.97E-02 3.33E-02 3.29E-03 2.45E-03 2.52E-03 5.74E-03 5.91E-03 3.24E-02
|
|
1.74E-02 3.16E-03 6.60E-04 8.49E-04 5.01E-03 6.45E-03 3.29E-03 2.00E-03
|
|
3.45E-03 1.88E-03 3.64E-03 3.98E-03 3.90E-03 1.26E-02
|
|
-0.2500 -0.2500 0.2500 1 3.91209E-02 kpt; spin; max resid(k); each band:
|
|
4.18E-04 4.15E-04 2.92E-04 2.81E-04 1.73E-04 1.85E-04 3.37E-04 4.15E-04
|
|
3.91E-02 3.63E-02 1.66E-03 1.21E-03 1.34E-04 1.40E-02 1.76E-02 2.99E-02
|
|
6.26E-03 5.72E-03 4.24E-04 4.63E-04 5.75E-03 6.15E-03 1.55E-03 2.01E-03
|
|
7.61E-04 4.59E-04 4.08E-03 4.14E-03 2.83E-03 4.34E-03
|
|
0.2500 0.2500 0.2500 2 4.02145E-02 kpt; spin; max resid(k); each band:
|
|
4.82E-04 4.75E-04 1.63E-04 1.93E-04 9.86E-05 3.05E-04 5.08E-04 2.10E-04
|
|
1.07E-02 4.02E-02 3.64E-02 1.27E-04 1.29E-04 2.26E-02 1.49E-02 1.04E-04
|
|
1.34E-02 1.66E-02 7.77E-03 8.37E-04 5.55E-03 8.15E-03 4.91E-03 1.45E-03
|
|
5.50E-04 1.34E-03 4.14E-03 4.30E-03 2.69E-03 4.50E-03
|
|
-0.2500 0.2500 0.2500 2 4.04547E-02 kpt; spin; max resid(k); each band:
|
|
5.08E-04 4.21E-04 3.15E-04 2.22E-04 1.84E-04 1.89E-04 3.33E-04 3.90E-04
|
|
4.05E-02 3.41E-02 3.05E-03 2.08E-03 2.78E-03 5.58E-03 6.25E-03 3.38E-02
|
|
1.74E-02 3.28E-03 6.56E-04 8.31E-04 5.55E-03 6.12E-03 3.98E-03 2.11E-03
|
|
3.45E-03 1.81E-03 3.83E-03 4.12E-03 3.63E-03 8.20E-03
|
|
-0.2500 -0.2500 0.2500 2 3.97301E-02 kpt; spin; max resid(k); each band:
|
|
4.29E-04 4.10E-04 2.56E-04 1.63E-04 1.24E-04 1.35E-04 3.87E-04 3.08E-04
|
|
3.97E-02 3.76E-02 2.73E-04 1.66E-03 1.07E-04 1.54E-02 1.77E-02 3.13E-02
|
|
6.12E-03 6.37E-03 3.53E-04 4.47E-04 6.17E-03 5.93E-03 2.02E-03 2.03E-03
|
|
7.63E-04 4.65E-04 4.27E-03 4.28E-03 3.05E-03 3.49E-03
|
|
reduced coordinates (array xred) for 4 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
-0.000000000000 0.000000000000 0.500000000000
|
|
0.500000000000 0.500000000000 0.250000000000
|
|
0.500000000000 0.500000000000 0.750000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
3 0.000000000000 0.000000000000 0.000000000000
|
|
4 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 2.09554174601640 2.09554174601640 -0.00000000000000
|
|
3 2.09554174601640 2.09554174601640 2.09554174601640
|
|
4 4.19108349203280 4.19108349203280 2.09554174601640
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
3 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
4 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
3 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
4 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.920000000000 7.920000000000 7.920000000000 bohr
|
|
= 4.191083492033 4.191083492033 4.191083492033 angstroms
|
|
prteigrs : about to open file t08o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.23204 Average Vxc (hartree)= -0.56127
|
|
Magnetization (Bohr magneton)= 2.49357495E-01
|
|
Total spin up = 2.38753213E+01 Total spin down = 2.41246787E+01
|
|
Eigenvalues (hartree) for nkpt= 3 k points, SPIN UP:
|
|
kpt# 1, nband= 30, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-4.69214 -4.66451 -3.12362 -3.12105 -3.06514 -3.06490 -3.00477 -2.98196
|
|
-0.72420 -0.70460 -0.46010 -0.39595 -0.35724 -0.33035 -0.29422 -0.27331
|
|
-0.26187 -0.23495 -0.20193 -0.16426 0.19878 0.21389 0.21393 0.21715
|
|
0.22855 0.23954 0.52317 0.75340 0.79408 0.91261
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999
|
|
0.83807 0.01690 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 2, nband= 30, wtk= 0.50000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-4.67169 -4.64468 -3.09868 -3.06387 -3.04859 -3.03418 -2.98507 -2.96671
|
|
-0.71578 -0.69640 -0.38477 -0.36857 -0.31848 -0.29685 -0.28849 -0.27453
|
|
-0.22974 -0.18913 -0.07875 -0.03004 0.18650 0.21160 0.21538 0.23914
|
|
0.24446 0.25638 0.66480 0.73144 0.84986 0.89257
|
|
occupation numbers for kpt# 2
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.02227
|
|
0.00022 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 3, nband= 30, wtk= 0.25000, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
|
|
-4.68095 -4.66143 -3.10631 -3.09576 -3.07822 -3.05210 -2.99118 -2.97728
|
|
-0.72265 -0.70902 -0.38615 -0.38432 -0.37319 -0.36107 -0.31074 -0.28620
|
|
-0.20809 -0.18133 -0.14223 -0.10864 0.18905 0.20251 0.22633 0.22788
|
|
0.22938 0.24626 0.58577 0.62527 0.90012 0.90923
|
|
occupation numbers for kpt# 3
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.94695 0.88032
|
|
0.77406 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
Eigenvalues (hartree) for nkpt= 3 k points, SPIN DOWN:
|
|
kpt# 1, nband= 30, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-4.69157 -4.66730 -3.12370 -3.12236 -3.06695 -3.06558 -3.00610 -2.98373
|
|
-0.72828 -0.70862 -0.46200 -0.39801 -0.35948 -0.33126 -0.29494 -0.27636
|
|
-0.26392 -0.23692 -0.20440 -0.16641 0.19512 0.20943 0.21067 0.21373
|
|
0.22443 0.23519 0.51985 0.75022 0.79103 0.90971
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.98431 0.18615 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 2, nband= 30, wtk= 0.50000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-4.67105 -4.64752 -3.09902 -3.06415 -3.05128 -3.03554 -2.98316 -2.97092
|
|
-0.71980 -0.70048 -0.38618 -0.37042 -0.32094 -0.29850 -0.29025 -0.27718
|
|
-0.23190 -0.19088 -0.08078 -0.03218 0.18265 0.20789 0.21137 0.23524
|
|
0.24072 0.25256 0.66167 0.72897 0.84818 0.91278
|
|
occupation numbers for kpt# 2
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.18296
|
|
0.00705 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 3, nband= 30, wtk= 0.25000, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
|
|
-4.67956 -4.66505 -3.10690 -3.09708 -3.07692 -3.05552 -2.99283 -2.97857
|
|
-0.72674 -0.71313 -0.38781 -0.38531 -0.37478 -0.36354 -0.31244 -0.28881
|
|
-0.21007 -0.18412 -0.14429 -0.11056 0.18496 0.19917 0.22201 0.22382
|
|
0.22594 0.24181 0.58247 0.62223 0.89643 0.90458
|
|
occupation numbers for kpt# 3
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99772 0.98994
|
|
0.95769 0.00287 0.00000 0.00000 0.00000 0.00000
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 1.5156E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 1.5152E+00 at reduced coord. 0.0000 0.0000 0.5000
|
|
) Minimum= 9.5187E-03 at reduced coord. 0.8125 0.6875 0.3438
|
|
)Next minimum= 9.5187E-03 at reduced coord. 0.6875 0.8125 0.3438
|
|
Integrated= 4.8001E+01
|
|
Spin up density [el/Bohr^3]
|
|
) Maximum= 7.5806E-01 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 7.5698E-01 at reduced coord. 0.0000 0.0000 0.5000
|
|
) Minimum= 4.5962E-03 at reduced coord. 0.8125 0.6875 0.3438
|
|
)Next minimum= 4.5962E-03 at reduced coord. 0.6875 0.8125 0.3438
|
|
Integrated= 2.3876E+01
|
|
Spin down density [el/Bohr^3]
|
|
) Maximum= 7.5819E-01 at reduced coord. 0.0000 0.0000 0.5000
|
|
)Next maximum= 7.5750E-01 at reduced coord. 0.0000 0.0000 0.0000
|
|
) Minimum= 4.8079E-03 at reduced coord. 0.1875 0.1875 0.1563
|
|
)Next minimum= 4.8079E-03 at reduced coord. 0.3125 0.1875 0.1563
|
|
Integrated= 2.4125E+01
|
|
Magnetization (spin up - spin down) [el/Bohr^3]
|
|
) Maximum= 5.6223E-04 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 4.8300E-04 at reduced coord. 0.0625 0.9375 0.0000
|
|
) Minimum= -6.2866E-03 at reduced coord. 0.5000 0.5000 0.2500
|
|
)Next minimum= -6.2866E-03 at reduced coord. 0.5000 0.5000 0.7500
|
|
Integrated= -2.4936E-01
|
|
Relative magnetization (=zeta, between -1 and 1)
|
|
) Maximum= 8.7526E-03 at reduced coord. 0.6250 0.8750 0.9375
|
|
)Next maximum= 8.7526E-03 at reduced coord. 0.8750 0.6250 0.9375
|
|
) Minimum= -3.9000E-02 at reduced coord. 0.7500 0.6875 0.4063
|
|
)Next minimum= -3.9000E-02 at reduced coord. 0.6875 0.7500 0.4063
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 2, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 4.66582004992298E+01
|
|
hartree : 3.57262431641932E+01
|
|
xc : -2.88663424197861E+01
|
|
Ewald energy : -2.38122809319194E+02
|
|
psp_core : 2.14477051759375E+01
|
|
local_psp : -1.16124409734457E+02
|
|
spherical_terms : -7.20696917746704E+01
|
|
internal : -3.51351104408746E+02
|
|
'-kT*entropy' : -1.77934893450236E-03
|
|
total_energy : -3.51352883757681E+02
|
|
total_energy_eV : -9.56079819024822E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 2, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -6.17179549833095E+01
|
|
Ewald energy : -2.38122809319194E+02
|
|
psp_core : 2.14477051759375E+01
|
|
xc_dc : -2.67305385231940E+01
|
|
spherical_terms : -4.71786373305975E+01
|
|
internal : -3.52302234980357E+02
|
|
'-kT*entropy' : -1.77934893450236E-03
|
|
total_energy_dc : -3.52304014329292E+02
|
|
total_energy_dc_eV : -9.58667976933330E+03
|
|
...
|
|
|
|
|
|
===> extra information on forces <===
|
|
ewald contribution to reduced grads
|
|
1 -0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 -0.000000000000 -0.000000000000
|
|
3 -0.000000000000 -0.000000000000 -0.000000000000
|
|
4 -0.000000000000 0.000000000000 -0.000000000000
|
|
nonlocal contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 -0.000000000000 0.000000000000 -0.000000000000
|
|
3 0.000000000000 0.000000000000 0.000000000000
|
|
4 0.000000000000 0.000000000000 -0.000000000000
|
|
local psp contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 -0.000000000000 0.000000000000 -0.000000000000
|
|
3 0.000000000000 0.000000000000 -0.029116758643
|
|
4 0.000000000000 -0.000000000000 0.029116758643
|
|
residual contribution to red. grads
|
|
1 -0.000000000000 -0.000000000000 -0.000000000000
|
|
2 -0.000000000000 -0.000000000000 0.000000000000
|
|
3 0.000000000000 0.000000000000 0.029116758643
|
|
4 0.000000000000 0.000000000000 -0.029116758643
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.40821456E-01 sigma(3 2)= 3.24213437E-04
|
|
sigma(2 2)= 1.40821456E-01 sigma(3 1)= 3.24213437E-04
|
|
sigma(3 3)= 1.40821456E-01 sigma(2 1)= -3.24213437E-04
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -4.1431E+03 GPa]
|
|
- sigma(1 1)= 4.14310957E+03 sigma(3 2)= 9.53868703E+00
|
|
- sigma(2 2)= 4.14310957E+03 sigma(3 1)= 9.53868703E+00
|
|
- sigma(3 3)= 4.14310957E+03 sigma(2 1)= -9.53868703E+00
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 4, nkpt: 3, mband: 30, nsppol: 2, nspinor: 1, nspden: 2, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: 8.0, }
|
|
electrons: {nelect: 4.80000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 5.00000000E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.9600000 3.9600000 G(1)= -0.1262626 0.1262626 0.1262626
|
|
R(2)= 3.9600000 0.0000000 3.9600000 G(2)= 0.1262626 -0.1262626 0.1262626
|
|
R(3)= 7.9200000 7.9200000 0.0000000 G(3)= 0.0631313 0.0631313 -0.0631313
|
|
Unit cell volume ucvol= 2.4839654E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 24
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.37999
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 5.664374 Hartrees makes boxcut=2
|
|
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 32
|
|
ecut(hartree)= 8.000 => boxcut(ratio)= 2.24388
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 10.069997 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 30 bands with npw= 98 for ikpt= 1 by node 0
|
|
P newkpt: treating 30 bands with npw= 94 for ikpt= 2 by node 0
|
|
P newkpt: treating 30 bands with npw= 96 for ikpt= 3 by node 0
|
|
P newkpt: treating 30 bands with npw= 98 for ikpt= 1 by node 0
|
|
P newkpt: treating 30 bands with npw= 94 for ikpt= 2 by node 0
|
|
P newkpt: treating 30 bands with npw= 96 for ikpt= 3 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 95.500 95.486
|
|
|
|
|
|
******************************************
|
|
DFT+U Method used: AMF
|
|
******************************************
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 17, nstep: 3, nline: 4, wfoptalg: 10, }
|
|
tolerances: {toldfe: 1.00E-07, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2 magn
|
|
|
|
ETOT 1 -356.27160192281 -3.56E+02 4.09E+00 9.96E+01 0.039
|
|
|
|
#electrons spin up= 24.019521, spin down= 23.980479, magnetization= 0.039042
|
|
prteigrs : about to open file t08o_DS3_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.79874 Average Vxc (hartree)= -0.53384
|
|
Magnetization (Bohr magneton)= 3.90420712E-02
|
|
Total spin up = 2.40195210E+01 Total spin down = 2.39804790E+01
|
|
Eigenvalues (hartree) for nkpt= 3 k points, SPIN UP:
|
|
kpt# 1, nband= 30, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-3.39427 -3.28561 -1.93992 -1.92383 -1.87857 -1.86113 -1.82427 -1.77691
|
|
-0.37035 -0.30845 0.20451 0.27265 0.30292 0.33318 0.35467 0.37006
|
|
0.42276 0.48128 0.50085 0.51678 0.54414 0.56173 0.58653 0.65722
|
|
0.70842 0.80372 0.89795 1.02462 1.19641 1.38838
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.07970 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 2, nband= 30, wtk= 0.50000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-3.42374 -3.41018 -1.91725 -1.89033 -1.86426 -1.82644 -1.80107 -1.74115
|
|
-0.33119 -0.30603 0.23691 0.26725 0.28620 0.31447 0.35504 0.39693
|
|
0.47402 0.53611 0.60618 0.63699 0.67059 0.70662 0.76010 0.81095
|
|
0.87805 1.06064 1.12720 1.29706 1.33445 1.44705
|
|
occupation numbers for kpt# 2
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00028
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 3, nband= 30, wtk= 0.25000, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
|
|
-3.39027 -3.36678 -1.93840 -1.92812 -1.89280 -1.85520 -1.81110 -1.76135
|
|
-0.36345 -0.33282 0.21773 0.25689 0.32021 0.34578 0.36236 0.39402
|
|
0.45908 0.48910 0.52601 0.56212 0.57793 0.64280 0.67536 0.70987
|
|
0.78866 0.84867 0.98564 1.08483 1.23479 1.42017
|
|
occupation numbers for kpt# 3
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.99783 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Eigenvalues (hartree) for nkpt= 3 k points, SPIN DOWN:
|
|
kpt# 1, nband= 30, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-3.39896 -3.28109 -1.93118 -1.90373 -1.87893 -1.84119 -1.82045 -1.75746
|
|
-0.37670 -0.31501 0.21280 0.27126 0.30863 0.33640 0.34885 0.37186
|
|
0.43173 0.48087 0.49024 0.51962 0.53144 0.55006 0.58817 0.64751
|
|
0.69708 0.79266 0.89226 1.01051 1.19750 1.33652
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.95737 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 2, nband= 30, wtk= 0.50000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-3.45700 -3.38813 -1.91338 -1.89428 -1.85506 -1.82201 -1.79475 -1.76453
|
|
-0.32590 -0.30739 0.22473 0.26317 0.28508 0.31797 0.35140 0.39005
|
|
0.47162 0.52730 0.59143 0.63006 0.67875 0.71549 0.79890 0.83143
|
|
0.91934 1.04146 1.16270 1.25523 1.31581 1.43654
|
|
occupation numbers for kpt# 2
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.48227 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 3, nband= 30, wtk= 0.25000, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
|
|
-3.42018 -3.36848 -1.93491 -1.90064 -1.89510 -1.87377 -1.84831 -1.79180
|
|
-0.36453 -0.32663 0.21796 0.25904 0.32355 0.35481 0.36532 0.40483
|
|
0.44344 0.49531 0.53248 0.55333 0.57915 0.63178 0.67070 0.70849
|
|
0.75459 0.89671 0.94454 1.15054 1.24370 1.47721
|
|
occupation numbers for kpt# 3
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
ETOT 2 -353.69593349285 2.58E+00 1.57E-02 1.61E+01 0.071
|
|
|
|
#electrons spin up= 24.035622, spin down= 23.964378, magnetization= 0.071245
|
|
prteigrs : about to open file t08o_DS3_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.33619 Average Vxc (hartree)= -0.56898
|
|
Magnetization (Bohr magneton)= 7.12447376E-02
|
|
Total spin up = 2.40356224E+01 Total spin down = 2.39643776E+01
|
|
Eigenvalues (hartree) for nkpt= 3 k points, SPIN UP:
|
|
kpt# 1, nband= 30, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-5.08370 -5.02242 -3.47826 -3.47077 -3.41150 -3.39512 -3.33522 -3.30589
|
|
-0.71988 -0.64639 -0.63838 -0.61308 -0.56906 -0.53770 -0.49423 -0.48600
|
|
-0.45795 -0.41980 -0.38440 -0.37174 0.25611 0.26248 0.31671 0.32683
|
|
0.33367 0.34893 0.57674 0.78246 0.80336 0.93913
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99593
|
|
0.76184 0.00016 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 2, nband= 30, wtk= 0.50000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-5.06183 -5.00089 -3.45012 -3.41820 -3.37272 -3.36603 -3.33016 -3.28012
|
|
-0.66026 -0.62066 -0.60584 -0.59722 -0.53960 -0.51449 -0.48013 -0.42580
|
|
-0.40449 -0.38961 -0.28029 -0.22405 0.26138 0.26467 0.29964 0.33562
|
|
0.34680 0.35210 0.70521 0.72904 0.89703 0.91482
|
|
occupation numbers for kpt# 2
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.56418
|
|
0.00135 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 3, nband= 30, wtk= 0.25000, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
|
|
-5.07399 -5.01683 -3.45681 -3.44035 -3.43493 -3.37530 -3.31946 -3.30305
|
|
-0.66006 -0.62745 -0.62709 -0.62208 -0.61419 -0.56626 -0.50150 -0.42939
|
|
-0.40730 -0.37834 -0.34366 -0.31349 0.24925 0.25310 0.32717 0.33469
|
|
0.33534 0.36170 0.63468 0.66220 0.91538 0.93103
|
|
occupation numbers for kpt# 3
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99462 0.66428
|
|
0.59461 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Eigenvalues (hartree) for nkpt= 3 k points, SPIN DOWN:
|
|
kpt# 1, nband= 30, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-5.06594 -5.03995 -3.46760 -3.46711 -3.40501 -3.40398 -3.33931 -3.31296
|
|
-0.71706 -0.64652 -0.63707 -0.61263 -0.56200 -0.53994 -0.49041 -0.48403
|
|
-0.46770 -0.41568 -0.38994 -0.37332 0.25663 0.26306 0.31697 0.32793
|
|
0.33391 0.34921 0.57683 0.78243 0.80301 0.93729
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99022
|
|
0.74031 0.00012 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 2, nband= 30, wtk= 0.50000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-5.04392 -5.01855 -3.44061 -3.40065 -3.39050 -3.37204 -3.31447 -3.29828
|
|
-0.65716 -0.61912 -0.60390 -0.59520 -0.54295 -0.50883 -0.48615 -0.42160
|
|
-0.40917 -0.38954 -0.27870 -0.22736 0.26222 0.26459 0.30017 0.33624
|
|
0.34702 0.35321 0.70499 0.72949 0.88158 0.94456
|
|
occupation numbers for kpt# 2
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.49382
|
|
0.00109 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 3, nband= 30, wtk= 0.25000, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
|
|
-5.05261 -5.03800 -3.45025 -3.43770 -3.41702 -3.39243 -3.32384 -3.30785
|
|
-0.65505 -0.62745 -0.62581 -0.62068 -0.61193 -0.56912 -0.49906 -0.42892
|
|
-0.40996 -0.38238 -0.34436 -0.31463 0.24994 0.25334 0.32790 0.33545
|
|
0.33561 0.36171 0.63497 0.66266 0.91547 0.92602
|
|
occupation numbers for kpt# 3
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99046 0.58212
|
|
0.56445 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
ETOT 3 -352.96962103858 7.26E-01 5.24E-02 2.91E+00 0.055
|
|
|
|
#electrons spin up= 24.027611, spin down= 23.972389, magnetization= 0.055223
|
|
prteigrs : about to open file t08o_DS3_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.23934 Average Vxc (hartree)= -0.56276
|
|
Magnetization (Bohr magneton)= 5.52228520E-02
|
|
Total spin up = 2.40276114E+01 Total spin down = 2.39723886E+01
|
|
Eigenvalues (hartree) for nkpt= 3 k points, SPIN UP:
|
|
kpt# 1, nband= 30, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-4.73945 -4.70431 -3.16511 -3.16174 -3.10543 -3.10231 -3.04256 -3.01889
|
|
-0.71643 -0.69654 -0.47445 -0.40938 -0.36909 -0.34386 -0.30604 -0.28447
|
|
-0.27457 -0.24650 -0.21283 -0.17596 0.20246 0.21667 0.22021 0.22218
|
|
0.23273 0.24517 0.52431 0.75327 0.79268 0.91423
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.96930 0.04971 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 2, nband= 30, wtk= 0.50000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-4.71886 -4.68423 -3.13971 -3.10710 -3.08365 -3.07191 -3.02673 -3.00074
|
|
-0.70839 -0.68819 -0.39803 -0.38205 -0.33078 -0.30901 -0.30017 -0.28605
|
|
-0.24125 -0.20043 -0.09036 -0.04134 0.19083 0.21623 0.21764 0.24387
|
|
0.25002 0.26086 0.66521 0.72858 0.84783 0.87764
|
|
occupation numbers for kpt# 2
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.10034
|
|
0.00126 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 3, nband= 30, wtk= 0.25000, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
|
|
-4.72919 -4.70017 -3.14712 -3.13568 -3.12098 -3.08764 -3.02884 -3.01449
|
|
-0.71528 -0.70056 -0.39965 -0.39803 -0.38668 -0.37359 -0.32260 -0.29692
|
|
-0.21959 -0.19292 -0.15382 -0.12026 0.19267 0.20580 0.23194 0.23262
|
|
0.23399 0.25224 0.58689 0.62558 0.89973 0.90755
|
|
occupation numbers for kpt# 3
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.98183 0.97132
|
|
0.93495 0.00013 0.00000 0.00000 0.00000 0.00000
|
|
Eigenvalues (hartree) for nkpt= 3 k points, SPIN DOWN:
|
|
kpt# 1, nband= 30, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-4.73262 -4.71089 -3.16175 -3.16062 -3.10523 -3.10311 -3.04367 -3.02086
|
|
-0.71556 -0.69578 -0.47352 -0.40882 -0.36964 -0.34144 -0.30230 -0.28646
|
|
-0.27572 -0.24583 -0.21448 -0.17629 0.20344 0.21773 0.22107 0.22371
|
|
0.23354 0.24602 0.52485 0.75377 0.79315 0.91715
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.94961 0.02941 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 2, nband= 30, wtk= 0.50000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-4.71189 -4.69094 -3.13677 -3.09861 -3.09217 -3.07372 -3.01823 -3.00951
|
|
-0.70763 -0.68741 -0.39707 -0.38031 -0.33261 -0.30468 -0.29710 -0.29147
|
|
-0.24164 -0.20024 -0.08975 -0.04215 0.19182 0.21711 0.21839 0.24488
|
|
0.25142 0.26214 0.66602 0.72914 0.84743 0.88754
|
|
occupation numbers for kpt# 2
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.05853
|
|
0.00032 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 3, nband= 30, wtk= 0.25000, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
|
|
-4.71918 -4.70994 -3.14500 -3.13500 -3.11373 -3.09443 -3.02997 -3.01581
|
|
-0.71460 -0.69973 -0.39908 -0.39568 -0.38563 -0.37394 -0.32191 -0.29751
|
|
-0.21901 -0.19475 -0.15372 -0.12047 0.19344 0.20695 0.23284 0.23361
|
|
0.23522 0.25308 0.58748 0.62613 0.90000 0.90784
|
|
occupation numbers for kpt# 3
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.96706 0.94762
|
|
0.87812 0.00005 0.00000 0.00000 0.00000 0.00000
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.42870122E-01 sigma(3 2)= 3.89921857E-04
|
|
sigma(2 2)= 1.42870122E-01 sigma(3 1)= 3.89921857E-04
|
|
sigma(3 3)= 1.42870122E-01 sigma(2 1)= -3.89921857E-04
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 3 was not enough SCF cycles to converge;
|
|
maximum energy difference= 7.263E-01 exceeds toldfe= 1.000E-07
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 3, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.9600000, 3.9600000, ]
|
|
- [ 3.9600000, 0.0000000, 3.9600000, ]
|
|
- [ 7.9200000, 7.9200000, 0.0000000, ]
|
|
lattice_lengths: [ 5.60029, 5.60029, 11.20057, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.4839654E+02
|
|
convergence: {deltae: 7.263E-01, res2: 2.913E+00, residm: 5.237E-02, diffor: null, }
|
|
etotal : -3.52969621E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.39341955E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.42870122E-01, -3.89921857E-04, 3.89921857E-04, ]
|
|
- [ -3.89921857E-04, 1.42870122E-01, 3.89921857E-04, ]
|
|
- [ 3.89921857E-04, 3.89921857E-04, 1.42870122E-01, ]
|
|
pressure_GPa: -4.2034E+03
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
|
|
- [ -2.7711E-17, 2.7711E-17, 5.0000E-01, Ni]
|
|
- [ 5.0000E-01, 5.0000E-01, 2.5000E-01, O]
|
|
- [ 5.0000E-01, 5.0000E-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, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.30000 8.906852 8.894914 17.801766 0.011939
|
|
2 2.30000 8.894331 8.901138 17.795470 -0.006807
|
|
3 1.21105 1.114535 1.107468 2.222003 0.007067
|
|
4 1.21105 1.114535 1.107468 2.222003 0.007067
|
|
---------------------------------------------------------------------
|
|
Sum: 20.030254 20.010988 40.041241 0.019266
|
|
Total magnetization (from the atomic spheres): 0.019266
|
|
Total magnetization (exact up - dn): 0.055225
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 18.256682885592841
|
|
Compensation charge over fine fft grid = 18.657867920298397
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
-3.90589 -1.34932 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00070 -0.00070 0.00000 -0.00070 ...
|
|
-1.34932 -0.67420 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00020 -0.00020 0.00000 -0.00020 ...
|
|
0.00000 0.00000 -3.59480 -0.00064 0.00064 -0.84221 -0.00016 0.00016 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00064 -3.59480 -0.00064 -0.00016 -0.84221 -0.00016 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00064 -0.00064 -3.59480 0.00016 -0.00016 -0.84221 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.84221 -0.00016 0.00016 -0.39462 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00016 -0.84221 -0.00016 -0.00004 -0.39462 -0.00004 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00016 -0.00016 -0.84221 0.00004 -0.00004 -0.39462 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00070 0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.50178 0.00005 -0.00056 0.00005 ...
|
|
-0.00070 -0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -1.50178 -0.00028 -0.00005 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00056 -0.00028 -1.50004 -0.00028 ...
|
|
-0.00070 -0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 -0.00028 -1.50178 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
-3.89930 -1.34587 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00055 -0.00055 0.00000 -0.00055 ...
|
|
-1.34587 -0.67367 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00016 0.00000 -0.00016 ...
|
|
0.00000 0.00000 -3.58500 -0.00051 0.00051 -0.83913 -0.00013 0.00013 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00051 -3.58500 -0.00051 -0.00013 -0.83913 -0.00013 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00051 -0.00051 -3.58500 0.00013 -0.00013 -0.83913 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.83913 -0.00013 0.00013 -0.39393 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00013 -0.83913 -0.00013 -0.00003 -0.39393 -0.00003 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00013 -0.00013 -0.83913 0.00003 -0.00003 -0.39393 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00055 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.49314 0.00052 -0.00026 0.00052 ...
|
|
-0.00055 -0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00052 -1.49314 -0.00013 -0.00052 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00026 -0.00013 -1.49068 -0.00013 ...
|
|
-0.00055 -0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00052 -0.00052 -0.00013 -1.49314 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 1
|
|
0.70240 1.18780 0.00003 -0.00003 0.00003 0.00005 -0.00005 0.00005 -0.00004 0.00004 0.00000 0.00004 ...
|
|
1.18780 2.00573 0.00005 -0.00005 0.00005 0.00008 -0.00008 0.00008 -0.00006 0.00006 0.00000 0.00006 ...
|
|
0.00003 0.00005 -0.46351 -0.00014 0.00014 -0.57717 -0.00020 0.00020 -0.00001 0.00001 0.00001 0.00000 ...
|
|
-0.00003 -0.00005 -0.00014 -0.46351 -0.00014 -0.00020 -0.57717 -0.00020 0.00000 -0.00001 0.00002 -0.00001 ...
|
|
0.00003 0.00005 0.00014 -0.00014 -0.46351 0.00020 -0.00020 -0.57717 -0.00001 0.00000 0.00001 0.00001 ...
|
|
0.00005 0.00008 -0.57717 -0.00020 0.00020 -0.69384 -0.00028 0.00028 -0.00002 0.00002 0.00001 0.00000 ...
|
|
-0.00005 -0.00008 -0.00020 -0.57717 -0.00020 -0.00028 -0.69384 -0.00028 0.00000 -0.00002 0.00003 -0.00002 ...
|
|
0.00005 0.00008 0.00020 -0.00020 -0.57717 0.00028 -0.00028 -0.69384 -0.00002 0.00000 0.00001 0.00002 ...
|
|
-0.00004 -0.00006 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.02580 -0.00002 -0.00002 -0.00002 ...
|
|
0.00004 0.00006 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.02580 -0.00001 0.00002 ...
|
|
0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.02595 -0.00001 ...
|
|
0.00004 0.00006 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00002 -0.00001 -0.02580 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 2
|
|
0.70234 1.18771 -0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00002 -0.00005 0.00005 0.00000 0.00005 ...
|
|
1.18771 2.00558 -0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00002 -0.00007 0.00007 0.00000 0.00007 ...
|
|
-0.00001 -0.00001 -0.46345 -0.00018 0.00018 -0.57708 -0.00026 0.00026 0.00001 -0.00001 -0.00000 0.00001 ...
|
|
0.00001 0.00001 -0.00018 -0.46345 -0.00018 -0.00026 -0.57708 -0.00026 0.00001 0.00001 -0.00000 0.00001 ...
|
|
-0.00001 -0.00001 0.00018 -0.00018 -0.46345 0.00026 -0.00026 -0.57708 0.00001 0.00001 -0.00000 -0.00001 ...
|
|
-0.00002 -0.00002 -0.57708 -0.00026 0.00026 -0.69371 -0.00036 0.00036 0.00001 -0.00001 -0.00000 0.00001 ...
|
|
0.00002 0.00002 -0.00026 -0.57708 -0.00026 -0.00036 -0.69371 -0.00036 0.00001 0.00001 -0.00000 0.00001 ...
|
|
-0.00002 -0.00002 0.00026 -0.00026 -0.57708 0.00036 -0.00036 -0.69371 0.00001 0.00001 -0.00000 -0.00001 ...
|
|
-0.00005 -0.00007 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.02580 -0.00002 -0.00002 -0.00002 ...
|
|
0.00005 0.00007 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.02580 -0.00001 0.00002 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.02595 -0.00001 ...
|
|
0.00005 0.00007 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.02580 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
0.77928 0.21890 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00416 0.00416 0.00000 0.00416 ...
|
|
0.21890 0.14372 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00689 -0.00689 0.00000 -0.00689 ...
|
|
0.00000 0.00000 0.57279 -0.00127 0.00127 0.50708 0.00059 -0.00059 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00127 0.57279 -0.00127 0.00059 0.50708 0.00059 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00127 -0.00127 0.57279 -0.00059 0.00059 0.50708 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.50708 0.00059 -0.00059 0.47081 0.00222 -0.00222 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00059 0.50708 0.00059 0.00222 0.47081 0.00222 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00059 0.00059 0.50708 -0.00222 0.00222 0.47081 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00416 0.00689 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.66480 -0.00464 -0.00021 -0.00464 ...
|
|
0.00416 -0.00689 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00464 0.66480 -0.00011 0.00464 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 -0.00011 0.67541 -0.00011 ...
|
|
0.00416 -0.00689 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00464 0.00464 -0.00011 0.66480 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.77892 0.21982 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00415 0.00415 0.00000 0.00415 ...
|
|
0.21982 0.14138 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00692 -0.00692 0.00000 -0.00692 ...
|
|
0.00000 0.00000 0.57257 -0.00129 0.00129 0.50736 0.00061 -0.00061 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00129 0.57257 -0.00129 0.00061 0.50736 0.00061 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00129 -0.00129 0.57257 -0.00061 0.00061 0.50736 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.50736 0.00061 -0.00061 0.47070 0.00218 -0.00218 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00061 0.50736 0.00061 0.00218 0.47070 0.00218 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00061 0.00061 0.50736 -0.00218 0.00218 0.47070 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00415 0.00692 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.66416 -0.00473 0.00008 -0.00473 ...
|
|
0.00415 -0.00692 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00473 0.66416 0.00004 0.00473 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00004 0.67478 0.00004 ...
|
|
0.00415 -0.00692 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00473 0.00473 0.00004 0.66416 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 1
|
|
2.50164 -0.63838 -0.00304 0.00304 -0.00304 0.00158 -0.00158 0.00158 -0.00673 0.00673 0.00000 0.00673 ...
|
|
-0.63838 0.17666 0.00315 -0.00315 0.00315 -0.00175 0.00175 -0.00175 -0.00091 0.00091 0.00000 0.00091 ...
|
|
-0.00304 0.00315 3.80068 -0.06083 0.06083 -2.11682 0.03174 -0.03174 0.00139 -0.00139 -0.00079 0.00087 ...
|
|
0.00304 -0.00315 -0.06083 3.80068 -0.06083 0.03174 -2.11682 0.03174 0.00087 0.00139 -0.00159 0.00139 ...
|
|
-0.00304 0.00315 0.06083 -0.06083 3.80068 -0.03174 0.03174 -2.11682 0.00139 0.00087 -0.00079 -0.00139 ...
|
|
0.00158 -0.00175 -2.11682 0.03174 -0.03174 1.18603 -0.01686 0.01686 -0.00077 0.00077 0.00040 -0.00047 ...
|
|
-0.00158 0.00175 0.03174 -2.11682 0.03174 -0.01686 1.18603 -0.01686 -0.00047 -0.00077 0.00080 -0.00077 ...
|
|
0.00158 -0.00175 -0.03174 0.03174 -2.11682 0.01686 -0.01686 1.18603 -0.00077 -0.00047 0.00040 0.00077 ...
|
|
-0.00673 -0.00091 0.00139 0.00087 0.00139 -0.00077 -0.00047 -0.00077 0.13790 -0.00263 -0.00366 -0.00263 ...
|
|
0.00673 0.00091 -0.00139 0.00139 0.00087 0.00077 -0.00077 -0.00047 -0.00263 0.13790 -0.00183 0.00263 ...
|
|
0.00000 0.00000 -0.00079 -0.00159 -0.00079 0.00040 0.00080 0.00040 -0.00366 -0.00183 0.85727 -0.00183 ...
|
|
0.00673 0.00091 0.00087 0.00139 -0.00139 -0.00047 -0.00077 0.00077 -0.00263 0.00263 -0.00183 0.13790 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 2
|
|
2.49695 -0.63521 0.00260 -0.00260 0.00260 -0.00144 0.00144 -0.00144 -0.00653 0.00653 0.00000 0.00653 ...
|
|
-0.63521 0.17538 -0.00251 0.00251 -0.00251 0.00143 -0.00143 0.00143 -0.00110 0.00110 0.00000 0.00110 ...
|
|
0.00260 -0.00251 3.74114 -0.05960 0.05960 -2.08400 0.03102 -0.03102 -0.00167 0.00167 0.00076 -0.00075 ...
|
|
-0.00260 0.00251 -0.05960 3.74114 -0.05960 0.03102 -2.08400 0.03102 -0.00075 -0.00167 0.00152 -0.00167 ...
|
|
0.00260 -0.00251 0.05960 -0.05960 3.74114 -0.03102 0.03102 -2.08400 -0.00167 -0.00075 0.00076 0.00167 ...
|
|
-0.00144 0.00143 -2.08400 0.03102 -0.03102 1.16794 -0.01643 0.01643 0.00097 -0.00097 -0.00045 0.00044 ...
|
|
0.00144 -0.00143 0.03102 -2.08400 0.03102 -0.01643 1.16794 -0.01643 0.00044 0.00097 -0.00090 0.00097 ...
|
|
-0.00144 0.00143 -0.03102 0.03102 -2.08400 0.01643 -0.01643 1.16794 0.00097 0.00044 -0.00045 -0.00097 ...
|
|
-0.00653 -0.00110 -0.00167 -0.00075 -0.00167 0.00097 0.00044 0.00097 0.13777 -0.00276 -0.00347 -0.00276 ...
|
|
0.00653 0.00110 0.00167 -0.00167 -0.00075 -0.00097 0.00097 0.00044 -0.00276 0.13777 -0.00174 0.00276 ...
|
|
0.00000 0.00000 0.00076 0.00152 0.00076 -0.00045 -0.00090 -0.00045 -0.00347 -0.00174 0.85735 -0.00174 ...
|
|
0.00653 0.00110 -0.00075 -0.00167 0.00167 0.00044 0.00097 -0.00097 -0.00276 0.00276 -0.00174 0.13777 ...
|
|
... only 12 components have been written...
|
|
|
|
"PAW+U" part of augmentation waves occupancies Rhoij:
|
|
Atom # 1 - L=2 ONLY - Spin component 1
|
|
0.66480 -0.00464 -0.00021 -0.00464 0.00000
|
|
-0.00464 0.66480 -0.00011 0.00464 0.00018
|
|
-0.00021 -0.00011 0.67541 -0.00011 0.00000
|
|
-0.00464 0.00464 -0.00011 0.66480 -0.00018
|
|
0.00000 0.00018 0.00000 -0.00018 0.67541
|
|
Atom # 1 - L=2 ONLY - Spin component 2
|
|
0.66416 -0.00473 0.00008 -0.00473 0.00000
|
|
-0.00473 0.66416 0.00004 0.00473 -0.00007
|
|
0.00008 0.00004 0.67478 0.00004 0.00000
|
|
-0.00473 0.00473 0.00004 0.66416 0.00007
|
|
0.00000 -0.00007 0.00000 0.00007 0.67478
|
|
Atom # 2 - L=2 ONLY - Spin component 1
|
|
0.66304 -0.00499 0.00003 -0.00499 0.00000
|
|
-0.00499 0.66304 0.00002 0.00499 -0.00003
|
|
0.00003 0.00002 0.67416 0.00002 0.00000
|
|
-0.00499 0.00499 0.00002 0.66304 0.00003
|
|
0.00000 -0.00003 0.00000 0.00003 0.67416
|
|
Atom # 2 - L=2 ONLY - Spin component 2
|
|
0.66353 -0.00474 -0.00009 -0.00474 0.00000
|
|
-0.00474 0.66353 -0.00005 0.00474 0.00008
|
|
-0.00009 -0.00005 0.67442 -0.00005 0.00000
|
|
-0.00474 0.00474 -0.00005 0.66353 -0.00008
|
|
0.00000 0.00008 0.00000 -0.00008 0.67442
|
|
|
|
---------- DFT+U DATA ---------------------------------------------------
|
|
|
|
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
|
|
|
|
Atom 1. Occ. for lpawu and for spin 1 = 3.08754
|
|
Atom 1. Occ. for lpawu and for spin 2 = 3.08461
|
|
=> On atom 1, local Mag. for lpawu is -0.002927
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.61359 -0.00428 -0.00019 -0.00428 0.00000
|
|
-0.00428 0.61359 -0.00010 0.00428 0.00017
|
|
-0.00019 -0.00010 0.62338 -0.00010 0.00000
|
|
-0.00428 0.00428 -0.00010 0.61359 -0.00017
|
|
0.00000 0.00017 0.00000 -0.00017 0.62338
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.61300 -0.00437 0.00007 -0.00437 0.00000
|
|
-0.00437 0.61300 0.00004 0.00437 -0.00006
|
|
0.00007 0.00004 0.62280 0.00004 0.00000
|
|
-0.00437 0.00437 0.00004 0.61300 0.00006
|
|
0.00000 -0.00006 0.00000 0.00006 0.62280
|
|
|
|
|
|
====== For Atom 2, occupations for correlated orbitals. lpawu = 2
|
|
|
|
Atom 2. Occ. for lpawu and for spin 1 = 3.08035
|
|
Atom 2. Occ. for lpawu and for spin 2 = 3.08219
|
|
=> On atom 2, local Mag. for lpawu is 0.001839
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.61196 -0.00461 0.00003 -0.00461 0.00000
|
|
-0.00461 0.61196 0.00002 0.00461 -0.00003
|
|
0.00003 0.00002 0.62223 0.00002 0.00000
|
|
-0.00461 0.00461 0.00002 0.61196 0.00003
|
|
0.00000 -0.00003 0.00000 0.00003 0.62223
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.61241 -0.00438 -0.00009 -0.00438 0.00000
|
|
-0.00438 0.61241 -0.00004 0.00438 0.00007
|
|
-0.00009 -0.00004 0.62247 -0.00004 0.00000
|
|
-0.00438 0.00438 -0.00004 0.61241 -0.00007
|
|
0.00000 0.00007 0.00000 -0.00007 0.62247
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 95.352E-04; max= 52.371E-03
|
|
0.2500 0.2500 0.2500 1 4.95372E-02 kpt; spin; max resid(k); each band:
|
|
7.42E-04 6.59E-04 5.62E-04 4.28E-04 7.69E-04 4.96E-04 9.32E-04 6.14E-04
|
|
3.68E-03 3.95E-02 1.39E-04 4.95E-02 1.97E-04 3.08E-02 2.92E-02 1.58E-04
|
|
1.77E-02 4.41E-02 1.89E-02 9.93E-04 6.89E-03 9.84E-03 6.20E-03 1.57E-03
|
|
6.99E-04 1.61E-03 4.69E-03 5.23E-03 3.37E-03 4.41E-03
|
|
-0.2500 0.2500 0.2500 1 5.19979E-02 kpt; spin; max resid(k); each band:
|
|
7.73E-04 6.25E-04 7.08E-04 3.65E-04 3.62E-04 6.65E-04 7.81E-04 5.60E-04
|
|
4.48E-02 7.45E-03 5.34E-03 4.99E-02 3.47E-03 9.46E-03 8.65E-03 5.20E-02
|
|
3.71E-02 1.09E-02 1.05E-03 1.40E-03 7.72E-03 6.58E-03 4.96E-03 2.51E-03
|
|
4.80E-03 1.60E-03 4.50E-03 5.04E-03 4.68E-03 5.91E-03
|
|
-0.2500 -0.2500 0.2500 1 4.77472E-02 kpt; spin; max resid(k); each band:
|
|
5.96E-04 5.76E-04 5.78E-04 6.30E-04 2.61E-04 2.72E-04 6.99E-04 7.68E-04
|
|
4.77E-02 9.35E-03 8.70E-04 4.06E-02 1.53E-04 2.66E-02 4.43E-02 3.63E-02
|
|
3.27E-02 1.51E-02 4.99E-04 4.97E-04 7.35E-03 7.17E-03 2.14E-03 2.46E-03
|
|
9.35E-04 5.81E-04 5.02E-03 5.03E-03 3.94E-03 5.09E-03
|
|
0.2500 0.2500 0.2500 2 4.90240E-02 kpt; spin; max resid(k); each band:
|
|
6.95E-04 6.88E-04 3.49E-04 1.54E-04 2.48E-04 4.84E-04 6.16E-04 3.68E-04
|
|
3.27E-03 3.96E-02 6.27E-05 4.90E-02 1.10E-04 3.13E-02 7.65E-05 3.08E-02
|
|
1.32E-02 4.48E-02 1.83E-02 9.16E-04 6.49E-03 9.66E-03 5.64E-03 1.73E-03
|
|
6.93E-04 1.61E-03 4.68E-03 5.18E-03 3.33E-03 5.01E-03
|
|
-0.2500 0.2500 0.2500 2 5.23713E-02 kpt; spin; max resid(k); each band:
|
|
7.44E-04 6.25E-04 4.94E-04 3.78E-04 2.13E-04 3.07E-04 4.85E-04 5.95E-04
|
|
4.56E-02 6.28E-03 2.61E-03 4.92E-02 4.33E-03 1.64E-03 1.31E-02 5.24E-02
|
|
3.22E-02 1.23E-02 1.09E-03 1.31E-03 7.05E-03 6.39E-03 5.56E-03 2.39E-03
|
|
4.13E-03 1.90E-03 4.50E-03 5.01E-03 4.03E-03 1.17E-02
|
|
-0.2500 -0.2500 0.2500 2 4.83596E-02 kpt; spin; max resid(k); each band:
|
|
5.95E-04 6.12E-04 3.22E-04 2.83E-04 2.54E-04 2.88E-04 4.31E-04 4.73E-04
|
|
4.84E-02 3.68E-02 3.64E-04 3.76E-03 8.60E-05 2.93E-02 4.36E-02 3.34E-02
|
|
3.42E-02 1.73E-02 4.14E-04 3.98E-04 7.42E-03 7.25E-03 2.32E-03 2.41E-03
|
|
9.28E-04 5.74E-04 5.01E-03 5.02E-03 3.88E-03 4.92E-03
|
|
reduced coordinates (array xred) for 4 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
-0.000000000000 0.000000000000 0.500000000000
|
|
0.500000000000 0.500000000000 0.250000000000
|
|
0.500000000000 0.500000000000 0.750000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
3 0.000000000000 0.000000000000 0.000000000000
|
|
4 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 2.09554174601640 2.09554174601640 -0.00000000000000
|
|
3 2.09554174601640 2.09554174601640 2.09554174601640
|
|
4 4.19108349203280 4.19108349203280 2.09554174601640
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
3 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
4 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
3 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
4 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.920000000000 7.920000000000 7.920000000000 bohr
|
|
= 4.191083492033 4.191083492033 4.191083492033 angstroms
|
|
prteigrs : about to open file t08o_DS3_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.23934 Average Vxc (hartree)= -0.56276
|
|
Magnetization (Bohr magneton)= 5.52228520E-02
|
|
Total spin up = 2.40276114E+01 Total spin down = 2.39723886E+01
|
|
Eigenvalues (hartree) for nkpt= 3 k points, SPIN UP:
|
|
kpt# 1, nband= 30, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-4.73945 -4.70431 -3.16511 -3.16174 -3.10543 -3.10231 -3.04256 -3.01889
|
|
-0.71643 -0.69654 -0.47445 -0.40938 -0.36909 -0.34386 -0.30604 -0.28447
|
|
-0.27457 -0.24650 -0.21283 -0.17596 0.20246 0.21667 0.22021 0.22218
|
|
0.23273 0.24517 0.52431 0.75327 0.79268 0.91423
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.96930 0.04971 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 2, nband= 30, wtk= 0.50000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-4.71886 -4.68423 -3.13971 -3.10710 -3.08365 -3.07191 -3.02673 -3.00074
|
|
-0.70839 -0.68819 -0.39803 -0.38205 -0.33078 -0.30901 -0.30017 -0.28605
|
|
-0.24125 -0.20043 -0.09036 -0.04134 0.19083 0.21623 0.21764 0.24387
|
|
0.25002 0.26086 0.66521 0.72858 0.84783 0.87764
|
|
occupation numbers for kpt# 2
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.10034
|
|
0.00126 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 3, nband= 30, wtk= 0.25000, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
|
|
-4.72919 -4.70017 -3.14712 -3.13568 -3.12098 -3.08764 -3.02884 -3.01449
|
|
-0.71528 -0.70056 -0.39965 -0.39803 -0.38668 -0.37359 -0.32260 -0.29692
|
|
-0.21959 -0.19292 -0.15382 -0.12026 0.19267 0.20580 0.23194 0.23262
|
|
0.23399 0.25224 0.58689 0.62558 0.89973 0.90755
|
|
occupation numbers for kpt# 3
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.98183 0.97132
|
|
0.93495 0.00013 0.00000 0.00000 0.00000 0.00000
|
|
Eigenvalues (hartree) for nkpt= 3 k points, SPIN DOWN:
|
|
kpt# 1, nband= 30, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-4.73262 -4.71089 -3.16175 -3.16062 -3.10523 -3.10311 -3.04367 -3.02086
|
|
-0.71556 -0.69578 -0.47352 -0.40882 -0.36964 -0.34144 -0.30230 -0.28646
|
|
-0.27572 -0.24583 -0.21448 -0.17629 0.20344 0.21773 0.22107 0.22371
|
|
0.23354 0.24602 0.52485 0.75377 0.79315 0.91715
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.94961 0.02941 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 2, nband= 30, wtk= 0.50000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-4.71189 -4.69094 -3.13677 -3.09861 -3.09217 -3.07372 -3.01823 -3.00951
|
|
-0.70763 -0.68741 -0.39707 -0.38031 -0.33261 -0.30468 -0.29710 -0.29147
|
|
-0.24164 -0.20024 -0.08975 -0.04215 0.19182 0.21711 0.21839 0.24488
|
|
0.25142 0.26214 0.66602 0.72914 0.84743 0.88754
|
|
occupation numbers for kpt# 2
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.05853
|
|
0.00032 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 3, nband= 30, wtk= 0.25000, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
|
|
-4.71918 -4.70994 -3.14500 -3.13500 -3.11373 -3.09443 -3.02997 -3.01581
|
|
-0.71460 -0.69973 -0.39908 -0.39568 -0.38563 -0.37394 -0.32191 -0.29751
|
|
-0.21901 -0.19475 -0.15372 -0.12047 0.19344 0.20695 0.23284 0.23361
|
|
0.23522 0.25308 0.58748 0.62613 0.90000 0.90784
|
|
occupation numbers for kpt# 3
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.96706 0.94762
|
|
0.87812 0.00005 0.00000 0.00000 0.00000 0.00000
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 1.5187E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 1.5173E+00 at reduced coord. 0.0000 0.0000 0.5000
|
|
) Minimum= 9.7927E-03 at reduced coord. 0.1875 0.1875 0.1563
|
|
)Next minimum= 9.7927E-03 at reduced coord. 0.3125 0.1875 0.1563
|
|
Integrated= 4.8001E+01
|
|
Spin up density [el/Bohr^3]
|
|
) Maximum= 7.5961E-01 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 7.5841E-01 at reduced coord. 0.0000 0.0000 0.5000
|
|
) Minimum= 4.8523E-03 at reduced coord. 0.8125 0.6875 0.3438
|
|
)Next minimum= 4.8523E-03 at reduced coord. 0.6875 0.8125 0.3438
|
|
Integrated= 2.4028E+01
|
|
Spin down density [el/Bohr^3]
|
|
) Maximum= 7.5911E-01 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 7.5886E-01 at reduced coord. 0.0000 0.0000 0.5000
|
|
) Minimum= 4.8288E-03 at reduced coord. 0.1875 0.1875 0.1563
|
|
)Next minimum= 4.8288E-03 at reduced coord. 0.3125 0.1875 0.1563
|
|
Integrated= 2.3973E+01
|
|
Magnetization (spin up - spin down) [el/Bohr^3]
|
|
) Maximum= 1.5685E-03 at reduced coord. 0.5000 0.5000 0.8750
|
|
)Next maximum= 1.5685E-03 at reduced coord. 0.2500 0.5000 0.8750
|
|
) Minimum= -4.4954E-04 at reduced coord. 0.0000 0.0000 0.5000
|
|
)Next minimum= -3.8421E-04 at reduced coord. 0.0625 0.0000 0.5000
|
|
Integrated= 5.5225E-02
|
|
Relative magnetization (=zeta, between -1 and 1)
|
|
) Maximum= 2.2812E-02 at reduced coord. 0.6250 0.9375 0.9063
|
|
)Next maximum= 2.2812E-02 at reduced coord. 0.9375 0.6250 0.9063
|
|
) Minimum= -1.9029E-02 at reduced coord. 0.5000 0.0000 0.5000
|
|
)Next minimum= -1.9029E-02 at reduced coord. 0.0000 0.5000 0.5000
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 3, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 4.66482723619709E+01
|
|
hartree : 3.51793757332330E+01
|
|
xc : -2.87898427087872E+01
|
|
Ewald energy : -2.38122809319194E+02
|
|
psp_core : 2.14477051759375E+01
|
|
local_psp : -1.15382733258659E+02
|
|
spherical_terms : -7.27694717459013E+01
|
|
internal : -3.51789503761400E+02
|
|
'-kT*entropy' : -1.37836077548966E-03
|
|
total_energy : -3.51790882122176E+02
|
|
total_energy_eV : -9.57271673187454E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 3, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -6.24755437234488E+01
|
|
Ewald energy : -2.38122809319194E+02
|
|
psp_core : 2.14477051759375E+01
|
|
xc_dc : -2.62083270084213E+01
|
|
spherical_terms : -4.76092678026798E+01
|
|
internal : -3.52968242677806E+02
|
|
'-kT*entropy' : -1.37836077548966E-03
|
|
total_energy_dc : -3.52969621038582E+02
|
|
total_energy_dc_eV : -9.60479184899958E+03
|
|
...
|
|
|
|
|
|
===> extra information on forces <===
|
|
ewald contribution to reduced grads
|
|
1 -0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 -0.000000000000 -0.000000000000
|
|
3 -0.000000000000 -0.000000000000 -0.000000000000
|
|
4 -0.000000000000 0.000000000000 -0.000000000000
|
|
nonlocal contribution to red. grads
|
|
1 -0.000000000000 0.000000000000 -0.000000000000
|
|
2 -0.000000000000 0.000000000000 0.000000000000
|
|
3 0.000000000000 0.000000000000 -0.000000000000
|
|
4 -0.000000000000 0.000000000000 -0.000000000000
|
|
local psp contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 -0.000000000000 0.000000000000 -0.000000000000
|
|
3 0.000000000000 0.000000000000 0.001571085805
|
|
4 0.000000000000 -0.000000000000 -0.001571085805
|
|
residual contribution to red. grads
|
|
1 -0.000000000000 -0.000000000000 -0.000000000000
|
|
2 0.000000000000 -0.000000000000 0.000000000000
|
|
3 0.000000000000 0.000000000000 -0.001571085805
|
|
4 0.000000000000 0.000000000000 0.001571085805
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.42870122E-01 sigma(3 2)= 3.89921857E-04
|
|
sigma(2 2)= 1.42870122E-01 sigma(3 1)= 3.89921857E-04
|
|
sigma(3 3)= 1.42870122E-01 sigma(2 1)= -3.89921857E-04
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -4.2034E+03 GPa]
|
|
- sigma(1 1)= 4.20338341E+03 sigma(3 2)= 1.14718952E+01
|
|
- sigma(2 2)= 4.20338341E+03 sigma(3 1)= 1.14718952E+01
|
|
- sigma(3 3)= 4.20338341E+03 sigma(2 1)= -1.14718952E+01
|
|
|
|
================================================================================
|
|
== DATASET 4 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 4, }
|
|
dimensions: {natom: 4, nkpt: 3, mband: 30, nsppol: 2, nspinor: 1, nspden: 2, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: 8.0, }
|
|
electrons: {nelect: 4.80000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 5.00000000E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.9600000 3.9600000 G(1)= -0.1262626 0.1262626 0.1262626
|
|
R(2)= 3.9600000 0.0000000 3.9600000 G(2)= 0.1262626 -0.1262626 0.1262626
|
|
R(3)= 7.9200000 7.9200000 0.0000000 G(3)= 0.0631313 0.0631313 -0.0631313
|
|
Unit cell volume ucvol= 2.4839654E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 24
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.37999
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 5.664374 Hartrees makes boxcut=2
|
|
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 32
|
|
ecut(hartree)= 8.000 => boxcut(ratio)= 2.24388
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 10.069997 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 30 bands with npw= 98 for ikpt= 1 by node 0
|
|
P newkpt: treating 30 bands with npw= 94 for ikpt= 2 by node 0
|
|
P newkpt: treating 30 bands with npw= 96 for ikpt= 3 by node 0
|
|
P newkpt: treating 30 bands with npw= 98 for ikpt= 1 by node 0
|
|
P newkpt: treating 30 bands with npw= 94 for ikpt= 2 by node 0
|
|
P newkpt: treating 30 bands with npw= 96 for ikpt= 3 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 95.500 95.486
|
|
|
|
|
|
******************************************
|
|
DFT+U Method used: FLL
|
|
******************************************
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 3, nline: 4, wfoptalg: 10, }
|
|
tolerances: {toldfe: 1.00E-07, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 magn
|
|
|
|
ETOT 1 -341.83030064623 -3.42E+02 4.07E+00 1.43E+03 0.400
|
|
|
|
#electrons spin up= 23.799821, spin down= 24.200179, magnetization= 0.400358
|
|
prteigrs : about to open file t08o_DS4_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.76886 Average Vxc (hartree)= -0.58933
|
|
Magnetization (Bohr magneton)= 4.00357516E-01
|
|
Total spin up = 2.37998212E+01 Total spin down = 2.42001788E+01
|
|
Eigenvalues (hartree) for nkpt= 3 k points, SPIN UP:
|
|
kpt# 1, nband= 30, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-3.39412 -3.30669 -1.93671 -1.92599 -1.87830 -1.86057 -1.81944 -1.76550
|
|
-0.37047 -0.31229 0.18562 0.26227 0.28114 0.30708 0.31927 0.34388
|
|
0.40463 0.43387 0.46741 0.48641 0.50046 0.53483 0.56841 0.64361
|
|
0.68232 0.78940 0.86461 0.99303 1.16387 1.37805
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 2, nband= 30, wtk= 0.50000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-3.42264 -3.40825 -1.91585 -1.89215 -1.86222 -1.82531 -1.79306 -1.73399
|
|
-0.32863 -0.30860 0.22386 0.25084 0.26842 0.29388 0.33404 0.38325
|
|
0.43477 0.49703 0.55352 0.59859 0.63635 0.67394 0.71812 0.78566
|
|
0.84285 1.03364 1.09848 1.28000 1.33634 1.44182
|
|
occupation numbers for kpt# 2
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 3, nband= 30, wtk= 0.25000, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
|
|
-3.38860 -3.36527 -1.93866 -1.92627 -1.89198 -1.86422 -1.81008 -1.76103
|
|
-0.36474 -0.33217 0.20140 0.24718 0.28879 0.31493 0.33230 0.35955
|
|
0.42118 0.46076 0.49952 0.53204 0.55171 0.59370 0.64423 0.68041
|
|
0.77185 0.84124 0.99695 1.06330 1.20467 1.44929
|
|
occupation numbers for kpt# 3
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.19928 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Eigenvalues (hartree) for nkpt= 3 k points, SPIN DOWN:
|
|
kpt# 1, nband= 30, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-3.39757 -3.28130 -1.93111 -1.90295 -1.87869 -1.83933 -1.81973 -1.76209
|
|
-0.37673 -0.31461 0.19970 0.25846 0.27963 0.31259 0.31755 0.33810
|
|
0.40686 0.43158 0.45201 0.49098 0.50264 0.51403 0.56699 0.62326
|
|
0.67659 0.76587 0.85409 1.00415 1.20706 1.32331
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.80141 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 2, nband= 30, wtk= 0.50000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-3.45690 -3.38556 -1.91135 -1.89330 -1.85333 -1.82000 -1.79146 -1.75960
|
|
-0.32711 -0.31011 0.21224 0.24261 0.26739 0.29408 0.32595 0.36573
|
|
0.43455 0.50032 0.54433 0.60217 0.65117 0.67787 0.75687 0.81101
|
|
0.87528 1.02123 1.13584 1.23158 1.32192 1.43608
|
|
occupation numbers for kpt# 2
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99965 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 3, nband= 30, wtk= 0.25000, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
|
|
-3.42248 -3.35750 -1.93448 -1.90025 -1.89246 -1.87242 -1.84794 -1.78263
|
|
-0.36619 -0.32659 0.20422 0.25210 0.29480 0.32457 0.34120 0.36964
|
|
0.40820 0.45536 0.49343 0.52547 0.55388 0.58223 0.64048 0.67023
|
|
0.72113 0.84561 0.93003 1.13445 1.24764 1.47848
|
|
occupation numbers for kpt# 3
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
ETOT 2 -352.00303828322 -1.02E+01 1.70E-02 5.68E+02 0.313
|
|
|
|
#electrons spin up= 23.843272, spin down= 24.156728, magnetization= 0.313456
|
|
prteigrs : about to open file t08o_DS4_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.30049 Average Vxc (hartree)= -0.55348
|
|
Magnetization (Bohr magneton)= 3.13455617E-01
|
|
Total spin up = 2.38432722E+01 Total spin down = 2.41567278E+01
|
|
Eigenvalues (hartree) for nkpt= 3 k points, SPIN UP:
|
|
kpt# 1, nband= 30, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-5.00999 -4.97007 -3.41357 -3.40922 -3.35000 -3.34495 -3.28247 -3.25612
|
|
-0.68715 -0.64380 -0.62949 -0.60568 -0.53686 -0.52449 -0.47571 -0.45683
|
|
-0.43958 -0.41019 -0.36724 -0.34633 0.23020 0.23547 0.28518 0.29089
|
|
0.29794 0.31461 0.54845 0.75843 0.78034 0.91431
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99668
|
|
0.76421 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 2, nband= 30, wtk= 0.50000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-4.98851 -4.94898 -3.38645 -3.35109 -3.32578 -3.31389 -3.26771 -3.23589
|
|
-0.66153 -0.61247 -0.59031 -0.57459 -0.51043 -0.48886 -0.45634 -0.42879
|
|
-0.39433 -0.36650 -0.25642 -0.20204 0.23423 0.23705 0.26764 0.30242
|
|
0.31429 0.31761 0.67803 0.70899 0.86357 0.92757
|
|
occupation numbers for kpt# 2
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.29241
|
|
0.00005 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 3, nband= 30, wtk= 0.25000, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
|
|
-4.99939 -4.96565 -3.39455 -3.38072 -3.36786 -3.32877 -3.26722 -3.25199
|
|
-0.66511 -0.62803 -0.59427 -0.59401 -0.58197 -0.54853 -0.48962 -0.42540
|
|
-0.38888 -0.35734 -0.31966 -0.28895 0.22347 0.22599 0.29299 0.29966
|
|
0.30091 0.32646 0.60703 0.63672 0.89156 0.92299
|
|
occupation numbers for kpt# 3
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.98297 0.59228
|
|
0.45200 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Eigenvalues (hartree) for nkpt= 3 k points, SPIN DOWN:
|
|
kpt# 1, nband= 30, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-5.00807 -4.97815 -3.41295 -3.41275 -3.35134 -3.35052 -3.28576 -3.26140
|
|
-0.69088 -0.64821 -0.63281 -0.61070 -0.53800 -0.52952 -0.47678 -0.46223
|
|
-0.44617 -0.41459 -0.37240 -0.35102 0.22674 0.23380 0.28228 0.28897
|
|
0.29513 0.31178 0.54548 0.75558 0.77696 0.90988
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99944
|
|
0.93494 0.00070 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 2, nband= 30, wtk= 0.50000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-4.98643 -4.95716 -3.38664 -3.35298 -3.33243 -3.31740 -3.26304 -3.24672
|
|
-0.66505 -0.61571 -0.59351 -0.57867 -0.51595 -0.49298 -0.46076 -0.43217
|
|
-0.39945 -0.37016 -0.26053 -0.20695 0.23117 0.23464 0.26503 0.29989
|
|
0.31150 0.31565 0.67509 0.70657 0.85879 0.92759
|
|
occupation numbers for kpt# 2
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.56633
|
|
0.00092 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 3, nband= 30, wtk= 0.25000, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
|
|
-4.99633 -4.97488 -3.39569 -3.38436 -3.36342 -3.33878 -3.27195 -3.25528
|
|
-0.66843 -0.63203 -0.59809 -0.59552 -0.58569 -0.55426 -0.49298 -0.43028
|
|
-0.39353 -0.36362 -0.32444 -0.29293 0.21994 0.22422 0.29066 0.29734
|
|
0.29814 0.32359 0.60415 0.63402 0.88857 0.90365
|
|
occupation numbers for kpt# 3
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99727 0.81341
|
|
0.74664 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
ETOT 3 -352.16816008541 -1.65E-01 2.32E-02 1.60E+02 0.209
|
|
|
|
#electrons spin up= 23.895334, spin down= 24.104666, magnetization= 0.209333
|
|
prteigrs : about to open file t08o_DS4_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.26398 Average Vxc (hartree)= -0.55101
|
|
Magnetization (Bohr magneton)= 2.09332845E-01
|
|
Total spin up = 2.38953336E+01 Total spin down = 2.41046664E+01
|
|
Eigenvalues (hartree) for nkpt= 3 k points, SPIN UP:
|
|
kpt# 1, nband= 30, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-4.75664 -4.72518 -3.18102 -3.17802 -3.12128 -3.11975 -3.05909 -3.03540
|
|
-0.68270 -0.66412 -0.49953 -0.43364 -0.38881 -0.36712 -0.32667 -0.30221
|
|
-0.29616 -0.26618 -0.23009 -0.19496 0.22480 0.23542 0.24961 0.25115
|
|
0.25815 0.27411 0.54296 0.76879 0.80484 0.92777
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99998 0.99986
|
|
0.95035 0.00208 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 2, nband= 30, wtk= 0.50000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-4.73595 -4.70503 -3.15555 -3.12100 -3.10241 -3.08898 -3.04102 -3.01858
|
|
-0.67689 -0.65433 -0.42158 -0.40536 -0.35174 -0.33035 -0.31834 -0.30499
|
|
-0.25965 -0.21843 -0.10855 -0.05875 0.21578 0.23705 0.24117 0.27056
|
|
0.27781 0.28684 0.68187 0.73930 0.86507 0.90509
|
|
occupation numbers for kpt# 2
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.03134
|
|
0.00005 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 3, nband= 30, wtk= 0.25000, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
|
|
-4.74583 -4.72154 -3.16328 -3.15192 -3.13577 -3.10591 -3.04511 -3.03087
|
|
-0.68410 -0.66683 -0.42347 -0.42193 -0.41069 -0.39609 -0.34272 -0.31323
|
|
-0.23880 -0.21177 -0.17198 -0.13912 0.21564 0.22602 0.25929 0.26014
|
|
0.26103 0.28228 0.60502 0.64201 0.91277 0.91950
|
|
occupation numbers for kpt# 3
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.90727 0.86096
|
|
0.79807 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Eigenvalues (hartree) for nkpt= 3 k points, SPIN DOWN:
|
|
kpt# 1, nband= 30, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-4.75605 -4.72991 -3.18128 -3.18031 -3.12330 -3.12215 -3.06135 -3.03845
|
|
-0.68663 -0.66805 -0.50243 -0.43672 -0.39208 -0.36839 -0.32771 -0.30651
|
|
-0.29927 -0.26900 -0.23358 -0.19796 0.22130 0.23256 0.24627 0.24690
|
|
0.25420 0.26994 0.53985 0.76598 0.80208 0.92560
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.99717 0.04588 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 2, nband= 30, wtk= 0.50000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-4.73527 -4.70983 -3.15625 -3.12189 -3.10665 -3.09133 -3.03863 -3.02504
|
|
-0.68083 -0.65830 -0.42364 -0.40801 -0.35531 -0.33273 -0.32094 -0.30865
|
|
-0.26278 -0.22083 -0.11132 -0.06174 0.21216 0.23339 0.23764 0.26682
|
|
0.27419 0.28318 0.67899 0.73685 0.86354 0.92136
|
|
occupation numbers for kpt# 2
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.21082
|
|
0.00193 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 3, nband= 30, wtk= 0.25000, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
|
|
-4.74429 -4.72723 -3.16439 -3.15422 -3.13397 -3.11151 -3.04793 -3.03310
|
|
-0.68808 -0.67086 -0.42592 -0.42320 -0.41308 -0.39980 -0.34505 -0.31696
|
|
-0.24155 -0.21576 -0.17493 -0.14176 0.21194 0.22300 0.25594 0.25634
|
|
0.25692 0.27802 0.60203 0.63919 0.90947 0.91601
|
|
occupation numbers for kpt# 3
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.98846 0.98462
|
|
0.97701 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.32562854E-01 sigma(3 2)= 3.45370324E-04
|
|
sigma(2 2)= 1.32562854E-01 sigma(3 1)= 3.45370324E-04
|
|
sigma(3 3)= 1.32562854E-01 sigma(2 1)= -3.45370324E-04
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 3 was not enough SCF cycles to converge;
|
|
maximum energy difference= 1.651E-01 exceeds toldfe= 1.000E-07
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 4, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.9600000, 3.9600000, ]
|
|
- [ 3.9600000, 0.0000000, 3.9600000, ]
|
|
- [ 7.9200000, 7.9200000, 0.0000000, ]
|
|
lattice_lengths: [ 5.60029, 5.60029, 11.20057, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.4839654E+02
|
|
convergence: {deltae: -1.651E-01, res2: 1.597E+02, residm: 2.324E-02, diffor: null, }
|
|
etotal : -3.52168160E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.63976314E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.32562854E-01, -3.45370324E-04, 3.45370324E-04, ]
|
|
- [ -3.45370324E-04, 1.32562854E-01, 3.45370324E-04, ]
|
|
- [ 3.45370324E-04, 3.45370324E-04, 1.32562854E-01, ]
|
|
pressure_GPa: -3.9001E+03
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
|
|
- [ -2.7711E-17, 2.7711E-17, 5.0000E-01, Ni]
|
|
- [ 5.0000E-01, 5.0000E-01, 2.5000E-01, O]
|
|
- [ 5.0000E-01, 5.0000E-01, 7.5000E-01, O]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 1.41105170E-31, 1.41105170E-31, -1.41105170E-31, ]
|
|
- [ -1.57705779E-31, -1.57705779E-31, 1.57705779E-31, ]
|
|
- [ 8.30030414E-33, 8.30030414E-33, -8.30030414E-33, ]
|
|
- [ 8.30030414E-33, 8.30030414E-33, -8.30030414E-33, ]
|
|
force_length_stats: {min: 1.43765485E-32, max: 2.73154421E-31, mean: 1.36577211E-31, }
|
|
...
|
|
|
|
Integrated electronic and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.30000 8.912940 8.914748 17.827689 -0.001808
|
|
2 2.30000 8.904952 8.923245 17.828196 -0.018293
|
|
3 1.21105 1.082872 1.112604 2.195477 -0.029732
|
|
4 1.21105 1.082872 1.112604 2.195477 -0.029732
|
|
---------------------------------------------------------------------
|
|
Sum: 19.983637 20.063201 40.046838 -0.079565
|
|
Total magnetization (from the atomic spheres): -0.079565
|
|
Total magnetization (exact up - dn): -0.209339
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 18.660479156799390
|
|
Compensation charge over fine fft grid = 18.661246851765785
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
-3.91928 -1.35358 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00102 -0.00102 0.00000 -0.00102 ...
|
|
-1.35358 -0.67579 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00030 -0.00030 0.00000 -0.00030 ...
|
|
0.00000 0.00000 -3.60962 -0.00093 0.00093 -0.84591 -0.00024 0.00024 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00093 -3.60962 -0.00093 -0.00024 -0.84591 -0.00024 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00093 -0.00093 -3.60962 0.00024 -0.00024 -0.84591 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.84591 -0.00024 0.00024 -0.39560 -0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00024 -0.84591 -0.00024 -0.00006 -0.39560 -0.00006 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00024 -0.00024 -0.84591 0.00006 -0.00006 -0.39560 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00102 0.00030 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.53856 0.00007 -0.00073 0.00007 ...
|
|
-0.00102 -0.00030 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -1.53856 -0.00037 -0.00007 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00073 -0.00037 -1.53787 -0.00037 ...
|
|
-0.00102 -0.00030 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00007 -0.00037 -1.53856 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
-3.91108 -1.34952 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00085 -0.00085 0.00000 -0.00085 ...
|
|
-1.34952 -0.67538 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 -0.00027 0.00000 -0.00027 ...
|
|
0.00000 0.00000 -3.59767 -0.00078 0.00078 -0.84226 -0.00020 0.00020 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00078 -3.59767 -0.00078 -0.00020 -0.84226 -0.00020 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00078 -0.00078 -3.59767 0.00020 -0.00020 -0.84226 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.84226 -0.00020 0.00020 -0.39486 -0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00020 -0.84226 -0.00020 -0.00006 -0.39486 -0.00006 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00020 -0.00020 -0.84226 0.00006 -0.00006 -0.39486 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00085 0.00027 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.51730 0.00032 -0.00037 0.00032 ...
|
|
-0.00085 -0.00027 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00032 -1.51730 -0.00019 -0.00032 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00037 -0.00019 -1.51574 -0.00019 ...
|
|
-0.00085 -0.00027 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00032 -0.00032 -0.00019 -1.51730 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 1
|
|
0.69798 1.18003 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00003 0.00000 0.00003 ...
|
|
1.18003 1.99205 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00004 0.00000 0.00004 ...
|
|
0.00001 0.00001 -0.45104 -0.00008 0.00008 -0.55933 -0.00011 0.00011 -0.00000 0.00000 0.00000 0.00001 ...
|
|
-0.00001 -0.00001 -0.00008 -0.45104 -0.00008 -0.00011 -0.55933 -0.00011 0.00001 -0.00000 0.00000 -0.00000 ...
|
|
0.00001 0.00001 0.00008 -0.00008 -0.45104 0.00011 -0.00011 -0.55933 -0.00000 0.00001 0.00000 0.00000 ...
|
|
0.00001 0.00001 -0.55933 -0.00011 0.00011 -0.66836 -0.00015 0.00015 -0.00000 0.00000 0.00000 0.00001 ...
|
|
-0.00001 -0.00001 -0.00011 -0.55933 -0.00011 -0.00015 -0.66836 -0.00015 0.00001 -0.00000 0.00000 -0.00000 ...
|
|
0.00001 0.00001 0.00011 -0.00011 -0.55933 0.00015 -0.00015 -0.66836 -0.00000 0.00001 0.00000 0.00000 ...
|
|
-0.00003 -0.00004 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.02502 -0.00001 -0.00001 -0.00001 ...
|
|
0.00003 0.00004 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.02502 -0.00001 0.00001 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.02517 -0.00001 ...
|
|
0.00003 0.00004 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.02502 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 2
|
|
0.69858 1.18105 -0.00004 0.00004 -0.00004 -0.00007 0.00007 -0.00007 -0.00003 0.00003 0.00000 0.00003 ...
|
|
1.18105 1.99381 -0.00007 0.00007 -0.00007 -0.00010 0.00010 -0.00010 -0.00005 0.00005 0.00000 0.00005 ...
|
|
-0.00004 -0.00007 -0.45175 -0.00013 0.00013 -0.56035 -0.00018 0.00018 0.00002 -0.00002 -0.00001 0.00001 ...
|
|
0.00004 0.00007 -0.00013 -0.45175 -0.00013 -0.00018 -0.56035 -0.00018 0.00001 0.00002 -0.00002 0.00002 ...
|
|
-0.00004 -0.00007 0.00013 -0.00013 -0.45175 0.00018 -0.00018 -0.56035 0.00002 0.00001 -0.00001 -0.00002 ...
|
|
-0.00007 -0.00010 -0.56035 -0.00018 0.00018 -0.66981 -0.00025 0.00025 0.00004 -0.00004 -0.00001 0.00001 ...
|
|
0.00007 0.00010 -0.00018 -0.56035 -0.00018 -0.00025 -0.66981 -0.00025 0.00001 0.00004 -0.00003 0.00004 ...
|
|
-0.00007 -0.00010 0.00018 -0.00018 -0.56035 0.00025 -0.00025 -0.66981 0.00004 0.00001 -0.00001 -0.00004 ...
|
|
-0.00003 -0.00005 0.00002 0.00001 0.00002 0.00004 0.00001 0.00004 -0.02508 -0.00001 -0.00002 -0.00001 ...
|
|
0.00003 0.00005 -0.00002 0.00002 0.00001 -0.00004 0.00004 0.00001 -0.00001 -0.02508 -0.00001 0.00001 ...
|
|
0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.02522 -0.00001 ...
|
|
0.00003 0.00005 0.00001 0.00002 -0.00002 0.00001 0.00004 -0.00004 -0.00001 0.00001 -0.00001 -0.02508 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
0.78002 0.21732 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00403 0.00403 0.00000 0.00403 ...
|
|
0.21732 0.14714 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00660 -0.00660 0.00000 -0.00660 ...
|
|
0.00000 0.00000 0.57263 -0.00128 0.00128 0.50727 0.00059 -0.00059 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00128 0.57263 -0.00128 0.00059 0.50727 0.00059 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00128 -0.00128 0.57263 -0.00059 0.00059 0.50727 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.50727 0.00059 -0.00059 0.47089 0.00224 -0.00224 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00059 0.50727 0.00059 0.00224 0.47089 0.00224 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00059 0.00059 0.50727 -0.00224 0.00224 0.47089 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00403 0.00660 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.66634 -0.00430 -0.00016 -0.00430 ...
|
|
0.00403 -0.00660 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00430 0.66634 -0.00008 0.00430 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00008 0.67600 -0.00008 ...
|
|
0.00403 -0.00660 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00430 0.00430 -0.00008 0.66634 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.77947 0.21837 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00411 0.00411 0.00000 0.00411 ...
|
|
0.21837 0.14527 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00679 -0.00679 0.00000 -0.00679 ...
|
|
0.00000 0.00000 0.57247 -0.00135 0.00135 0.50734 0.00070 -0.00070 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00135 0.57247 -0.00135 0.00070 0.50734 0.00070 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00135 -0.00135 0.57247 -0.00070 0.00070 0.50734 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.50734 0.00070 -0.00070 0.47153 0.00205 -0.00205 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00070 0.50734 0.00070 0.00205 0.47153 0.00205 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00070 0.00070 0.50734 -0.00205 0.00205 0.47153 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00411 0.00679 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.66532 -0.00435 -0.00021 -0.00435 ...
|
|
0.00411 -0.00679 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00435 0.66532 -0.00010 0.00435 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 -0.00010 0.67500 -0.00010 ...
|
|
0.00411 -0.00679 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00435 0.00435 -0.00010 0.66532 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 1
|
|
2.49208 -0.63371 -0.00076 0.00076 -0.00076 0.00037 -0.00037 0.00037 -0.00673 0.00673 0.00000 0.00673 ...
|
|
-0.63371 0.17507 0.00078 -0.00078 0.00078 -0.00040 0.00040 -0.00040 -0.00077 0.00077 0.00000 0.00077 ...
|
|
-0.00076 0.00078 3.59487 -0.09290 0.09290 -2.00686 0.04997 -0.04997 0.00016 -0.00016 -0.00000 0.00032 ...
|
|
0.00076 -0.00078 -0.09290 3.59487 -0.09290 0.04997 -2.00686 0.04997 0.00032 0.00016 -0.00001 0.00016 ...
|
|
-0.00076 0.00078 0.09290 -0.09290 3.59487 -0.04997 0.04997 -2.00686 0.00016 0.00032 -0.00000 -0.00016 ...
|
|
0.00037 -0.00040 -2.00686 0.04997 -0.04997 1.12739 -0.02719 0.02719 -0.00007 0.00007 -0.00000 -0.00015 ...
|
|
-0.00037 0.00040 0.04997 -2.00686 0.04997 -0.02719 1.12739 -0.02719 -0.00015 -0.00007 -0.00000 -0.00007 ...
|
|
0.00037 -0.00040 -0.04997 0.04997 -2.00686 0.02719 -0.02719 1.12739 -0.00007 -0.00015 -0.00000 0.00007 ...
|
|
-0.00673 -0.00077 0.00016 0.00032 0.00016 -0.00007 -0.00015 -0.00007 0.13732 -0.00273 -0.00345 -0.00273 ...
|
|
0.00673 0.00077 -0.00016 0.00016 0.00032 0.00007 -0.00007 -0.00015 -0.00273 0.13732 -0.00172 0.00273 ...
|
|
0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00345 -0.00172 0.85991 -0.00172 ...
|
|
0.00673 0.00077 0.00032 0.00016 -0.00016 -0.00015 -0.00007 0.00007 -0.00273 0.00273 -0.00172 0.13732 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 2
|
|
2.49134 -0.63332 0.00313 -0.00313 0.00313 -0.00158 0.00158 -0.00158 -0.00686 0.00686 0.00000 0.00686 ...
|
|
-0.63332 0.17501 -0.00238 0.00238 -0.00238 0.00129 -0.00129 0.00129 -0.00079 0.00079 0.00000 0.00079 ...
|
|
0.00313 -0.00238 3.81094 -0.06487 0.06487 -2.12604 0.03379 -0.03379 -0.00170 0.00170 0.00040 -0.00079 ...
|
|
-0.00313 0.00238 -0.06487 3.81094 -0.06487 0.03379 -2.12604 0.03379 -0.00079 -0.00170 0.00080 -0.00170 ...
|
|
0.00313 -0.00238 0.06487 -0.06487 3.81094 -0.03379 0.03379 -2.12604 -0.00170 -0.00079 0.00040 0.00170 ...
|
|
-0.00158 0.00129 -2.12604 0.03379 -0.03379 1.19316 -0.01787 0.01787 0.00095 -0.00095 -0.00022 0.00044 ...
|
|
0.00158 -0.00129 0.03379 -2.12604 0.03379 -0.01787 1.19316 -0.01787 0.00044 0.00095 -0.00045 0.00095 ...
|
|
-0.00158 0.00129 -0.03379 0.03379 -2.12604 0.01787 -0.01787 1.19316 0.00095 0.00044 -0.00022 -0.00095 ...
|
|
-0.00686 -0.00079 -0.00170 -0.00079 -0.00170 0.00095 0.00044 0.00095 0.13772 -0.00290 -0.00334 -0.00290 ...
|
|
0.00686 0.00079 0.00170 -0.00170 -0.00079 -0.00095 0.00095 0.00044 -0.00290 0.13772 -0.00167 0.00290 ...
|
|
0.00000 0.00000 0.00040 0.00080 0.00040 -0.00022 -0.00045 -0.00022 -0.00334 -0.00167 0.86063 -0.00167 ...
|
|
0.00686 0.00079 -0.00079 -0.00170 0.00170 0.00044 0.00095 -0.00095 -0.00290 0.00290 -0.00167 0.13772 ...
|
|
... only 12 components have been written...
|
|
|
|
"PAW+U" part of augmentation waves occupancies Rhoij:
|
|
Atom # 1 - L=2 ONLY - Spin component 1
|
|
0.66634 -0.00430 -0.00016 -0.00430 0.00000
|
|
-0.00430 0.66634 -0.00008 0.00430 0.00014
|
|
-0.00016 -0.00008 0.67600 -0.00008 0.00000
|
|
-0.00430 0.00430 -0.00008 0.66634 -0.00014
|
|
0.00000 0.00014 0.00000 -0.00014 0.67600
|
|
Atom # 1 - L=2 ONLY - Spin component 2
|
|
0.66532 -0.00435 -0.00021 -0.00435 0.00000
|
|
-0.00435 0.66532 -0.00010 0.00435 0.00018
|
|
-0.00021 -0.00010 0.67500 -0.00010 0.00000
|
|
-0.00435 0.00435 -0.00010 0.66532 -0.00018
|
|
0.00000 0.00018 0.00000 -0.00018 0.67500
|
|
Atom # 2 - L=2 ONLY - Spin component 1
|
|
0.66447 -0.00444 -0.00012 -0.00444 0.00000
|
|
-0.00444 0.66447 -0.00006 0.00444 0.00011
|
|
-0.00012 -0.00006 0.67444 -0.00006 0.00000
|
|
-0.00444 0.00444 -0.00006 0.66447 -0.00011
|
|
0.00000 0.00011 0.00000 -0.00011 0.67444
|
|
Atom # 2 - L=2 ONLY - Spin component 2
|
|
0.66649 -0.00439 -0.00033 -0.00439 0.00000
|
|
-0.00439 0.66649 -0.00016 0.00439 0.00028
|
|
-0.00033 -0.00016 0.67619 -0.00016 0.00000
|
|
-0.00439 0.00439 -0.00016 0.66649 -0.00028
|
|
0.00000 0.00028 0.00000 -0.00028 0.67619
|
|
|
|
---------- DFT+U DATA ---------------------------------------------------
|
|
|
|
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
|
|
|
|
Atom 1. Occ. for lpawu and for spin 1 = 3.09290
|
|
Atom 1. Occ. for lpawu and for spin 2 = 3.08821
|
|
=> On atom 1, local Mag. for lpawu is -0.004692
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.61502 -0.00397 -0.00015 -0.00397 0.00000
|
|
-0.00397 0.61502 -0.00008 0.00397 0.00013
|
|
-0.00015 -0.00008 0.62393 -0.00008 0.00000
|
|
-0.00397 0.00397 -0.00008 0.61502 -0.00013
|
|
0.00000 0.00013 0.00000 -0.00013 0.62393
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.61407 -0.00401 -0.00019 -0.00401 0.00000
|
|
-0.00401 0.61407 -0.00010 0.00401 0.00017
|
|
-0.00019 -0.00010 0.62300 -0.00010 0.00000
|
|
-0.00401 0.00401 -0.00010 0.61407 -0.00017
|
|
0.00000 0.00017 0.00000 -0.00017 0.62300
|
|
|
|
|
|
====== For Atom 2, occupations for correlated orbitals. lpawu = 2
|
|
|
|
Atom 2. Occ. for lpawu and for spin 1 = 3.08484
|
|
Atom 2. Occ. for lpawu and for spin 2 = 3.09363
|
|
=> On atom 2, local Mag. for lpawu is 0.008794
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.61329 -0.00410 -0.00011 -0.00410 0.00000
|
|
-0.00410 0.61329 -0.00006 0.00410 0.00010
|
|
-0.00011 -0.00006 0.62248 -0.00006 0.00000
|
|
-0.00410 0.00410 -0.00006 0.61329 -0.00010
|
|
0.00000 0.00010 0.00000 -0.00010 0.62248
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.61515 -0.00405 -0.00030 -0.00405 0.00000
|
|
-0.00405 0.61515 -0.00015 0.00405 0.00026
|
|
-0.00030 -0.00015 0.62410 -0.00015 0.00000
|
|
-0.00405 0.00405 -0.00015 0.61515 -0.00026
|
|
0.00000 0.00026 0.00000 -0.00026 0.62410
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 39.159E-04; max= 23.237E-03
|
|
0.2500 0.2500 0.2500 1 2.22247E-02 kpt; spin; max resid(k); each band:
|
|
3.03E-04 2.84E-04 1.70E-04 7.24E-05 2.41E-04 1.28E-04 2.82E-04 1.69E-04
|
|
5.96E-03 2.22E-02 2.04E-02 7.26E-05 1.08E-04 1.28E-02 8.59E-03 8.75E-05
|
|
7.31E-03 9.48E-03 4.37E-03 4.70E-04 2.81E-03 4.96E-03 2.88E-03 7.56E-04
|
|
3.18E-04 7.50E-04 2.25E-03 2.36E-03 1.54E-03 2.08E-03
|
|
-0.2500 0.2500 0.2500 1 2.27620E-02 kpt; spin; max resid(k); each band:
|
|
3.25E-04 2.61E-04 2.24E-04 1.40E-04 1.02E-04 1.52E-04 2.33E-04 2.29E-04
|
|
2.28E-02 1.93E-02 1.91E-03 1.40E-03 1.46E-03 3.27E-03 3.37E-03 1.90E-02
|
|
1.03E-02 1.87E-03 3.75E-04 4.89E-04 2.86E-03 3.68E-03 1.91E-03 1.16E-03
|
|
2.01E-03 1.06E-03 2.09E-03 2.27E-03 2.61E-03 1.62E-02
|
|
-0.2500 -0.2500 0.2500 1 2.24434E-02 kpt; spin; max resid(k); each band:
|
|
2.51E-04 2.49E-04 1.58E-04 1.45E-04 9.57E-05 1.03E-04 1.83E-04 2.24E-04
|
|
2.24E-02 2.13E-02 2.42E-04 1.42E-03 7.19E-05 8.34E-03 1.05E-02 1.74E-02
|
|
3.73E-03 3.41E-03 2.37E-04 2.55E-04 3.29E-03 3.41E-03 8.91E-04 1.17E-03
|
|
4.44E-04 2.64E-04 2.36E-03 2.36E-03 1.68E-03 3.19E-03
|
|
0.2500 0.2500 0.2500 2 2.29801E-02 kpt; spin; max resid(k); each band:
|
|
2.89E-04 2.88E-04 9.15E-05 1.13E-04 5.78E-05 1.82E-04 2.97E-04 1.23E-04
|
|
5.46E-03 2.30E-02 2.07E-02 7.63E-05 7.94E-05 1.31E-02 8.77E-03 6.15E-05
|
|
7.75E-03 9.97E-03 4.60E-03 4.81E-04 3.10E-03 4.63E-03 2.83E-03 8.36E-04
|
|
3.21E-04 7.70E-04 2.35E-03 2.43E-03 1.56E-03 3.08E-03
|
|
-0.2500 0.2500 0.2500 2 2.32366E-02 kpt; spin; max resid(k); each band:
|
|
3.08E-04 2.56E-04 1.84E-04 1.32E-04 1.12E-04 1.11E-04 2.01E-04 2.33E-04
|
|
2.32E-02 1.98E-02 1.80E-03 1.23E-03 1.61E-03 3.25E-03 3.61E-03 1.98E-02
|
|
1.03E-02 1.95E-03 3.81E-04 4.86E-04 3.18E-03 3.47E-03 2.30E-03 1.22E-03
|
|
1.99E-03 1.03E-03 2.18E-03 2.34E-03 2.32E-03 1.96E-02
|
|
-0.2500 -0.2500 0.2500 2 2.28449E-02 kpt; spin; max resid(k); each band:
|
|
2.58E-04 2.49E-04 1.47E-04 9.57E-05 7.43E-05 7.88E-05 2.24E-04 1.81E-04
|
|
2.28E-02 2.18E-02 1.52E-04 9.78E-04 6.53E-05 9.26E-03 1.06E-02 1.82E-02
|
|
3.69E-03 3.78E-03 2.08E-04 2.56E-04 3.50E-03 3.33E-03 1.15E-03 1.17E-03
|
|
4.44E-04 2.69E-04 2.45E-03 2.42E-03 1.81E-03 2.19E-03
|
|
reduced coordinates (array xred) for 4 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
-0.000000000000 0.000000000000 0.500000000000
|
|
0.500000000000 0.500000000000 0.250000000000
|
|
0.500000000000 0.500000000000 0.750000000000
|
|
rms dE/dt= 9.7210E-31; max dE/dt= 2.6295E-30; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 -0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
3 0.000000000000 0.000000000000 0.000000000000
|
|
4 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 2.09554174601640 2.09554174601640 -0.00000000000000
|
|
3 2.09554174601640 2.09554174601640 2.09554174601640
|
|
4 4.19108349203280 4.19108349203280 2.09554174601640
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
3 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
4 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.0597119E-31 1.5770578E-31 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
3 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
4 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 5.4492572E-30 8.1095565E-30 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.920000000000 7.920000000000 7.920000000000 bohr
|
|
= 4.191083492033 4.191083492033 4.191083492033 angstroms
|
|
prteigrs : about to open file t08o_DS4_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.26398 Average Vxc (hartree)= -0.55101
|
|
Magnetization (Bohr magneton)= 2.09332845E-01
|
|
Total spin up = 2.38953336E+01 Total spin down = 2.41046664E+01
|
|
Eigenvalues (hartree) for nkpt= 3 k points, SPIN UP:
|
|
kpt# 1, nband= 30, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-4.75664 -4.72518 -3.18102 -3.17802 -3.12128 -3.11975 -3.05909 -3.03540
|
|
-0.68270 -0.66412 -0.49953 -0.43364 -0.38881 -0.36712 -0.32667 -0.30221
|
|
-0.29616 -0.26618 -0.23009 -0.19496 0.22480 0.23542 0.24961 0.25115
|
|
0.25815 0.27411 0.54296 0.76879 0.80484 0.92777
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99998 0.99986
|
|
0.95035 0.00208 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 2, nband= 30, wtk= 0.50000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-4.73595 -4.70503 -3.15555 -3.12100 -3.10241 -3.08898 -3.04102 -3.01858
|
|
-0.67689 -0.65433 -0.42158 -0.40536 -0.35174 -0.33035 -0.31834 -0.30499
|
|
-0.25965 -0.21843 -0.10855 -0.05875 0.21578 0.23705 0.24117 0.27056
|
|
0.27781 0.28684 0.68187 0.73930 0.86507 0.90509
|
|
occupation numbers for kpt# 2
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.03134
|
|
0.00005 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 3, nband= 30, wtk= 0.25000, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
|
|
-4.74583 -4.72154 -3.16328 -3.15192 -3.13577 -3.10591 -3.04511 -3.03087
|
|
-0.68410 -0.66683 -0.42347 -0.42193 -0.41069 -0.39609 -0.34272 -0.31323
|
|
-0.23880 -0.21177 -0.17198 -0.13912 0.21564 0.22602 0.25929 0.26014
|
|
0.26103 0.28228 0.60502 0.64201 0.91277 0.91950
|
|
occupation numbers for kpt# 3
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.90727 0.86096
|
|
0.79807 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Eigenvalues (hartree) for nkpt= 3 k points, SPIN DOWN:
|
|
kpt# 1, nband= 30, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-4.75605 -4.72991 -3.18128 -3.18031 -3.12330 -3.12215 -3.06135 -3.03845
|
|
-0.68663 -0.66805 -0.50243 -0.43672 -0.39208 -0.36839 -0.32771 -0.30651
|
|
-0.29927 -0.26900 -0.23358 -0.19796 0.22130 0.23256 0.24627 0.24690
|
|
0.25420 0.26994 0.53985 0.76598 0.80208 0.92560
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.99717 0.04588 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 2, nband= 30, wtk= 0.50000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-4.73527 -4.70983 -3.15625 -3.12189 -3.10665 -3.09133 -3.03863 -3.02504
|
|
-0.68083 -0.65830 -0.42364 -0.40801 -0.35531 -0.33273 -0.32094 -0.30865
|
|
-0.26278 -0.22083 -0.11132 -0.06174 0.21216 0.23339 0.23764 0.26682
|
|
0.27419 0.28318 0.67899 0.73685 0.86354 0.92136
|
|
occupation numbers for kpt# 2
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.21082
|
|
0.00193 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 3, nband= 30, wtk= 0.25000, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
|
|
-4.74429 -4.72723 -3.16439 -3.15422 -3.13397 -3.11151 -3.04793 -3.03310
|
|
-0.68808 -0.67086 -0.42592 -0.42320 -0.41308 -0.39980 -0.34505 -0.31696
|
|
-0.24155 -0.21576 -0.17493 -0.14176 0.21194 0.22300 0.25594 0.25634
|
|
0.25692 0.27802 0.60203 0.63919 0.90947 0.91601
|
|
occupation numbers for kpt# 3
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.98846 0.98462
|
|
0.97701 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 1.5202E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 1.5199E+00 at reduced coord. 0.0000 0.0000 0.5000
|
|
) Minimum= 1.0460E-02 at reduced coord. 0.1875 0.1875 0.1563
|
|
)Next minimum= 1.0460E-02 at reduced coord. 0.3125 0.1875 0.1563
|
|
Integrated= 4.8001E+01
|
|
Spin up density [el/Bohr^3]
|
|
) Maximum= 7.6048E-01 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 7.5941E-01 at reduced coord. 0.0000 0.0000 0.5000
|
|
) Minimum= 5.1880E-03 at reduced coord. 0.8125 0.6875 0.3438
|
|
)Next minimum= 5.1880E-03 at reduced coord. 0.6875 0.8125 0.3438
|
|
Integrated= 2.3896E+01
|
|
Spin down density [el/Bohr^3]
|
|
) Maximum= 7.6050E-01 at reduced coord. 0.0000 0.0000 0.5000
|
|
)Next maximum= 7.5975E-01 at reduced coord. 0.0000 0.0000 0.0000
|
|
) Minimum= 5.2711E-03 at reduced coord. 0.1875 0.1875 0.1563
|
|
)Next minimum= 5.2711E-03 at reduced coord. 0.3125 0.1875 0.1563
|
|
Integrated= 2.4105E+01
|
|
Magnetization (spin up - spin down) [el/Bohr^3]
|
|
) Maximum= 7.3629E-04 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 6.4486E-04 at reduced coord. 0.0625 0.9375 0.0000
|
|
) Minimum= -5.4956E-03 at reduced coord. 0.5000 0.5000 0.2500
|
|
)Next minimum= -5.4956E-03 at reduced coord. 0.5000 0.5000 0.7500
|
|
Integrated= -2.0934E-01
|
|
Relative magnetization (=zeta, between -1 and 1)
|
|
) Maximum= 3.7932E-03 at reduced coord. 0.6875 0.6875 0.9688
|
|
)Next maximum= 3.7932E-03 at reduced coord. 0.3125 0.3125 0.0313
|
|
) Minimum= -2.8677E-02 at reduced coord. 0.6875 0.0625 0.2813
|
|
)Next minimum= -2.8677E-02 at reduced coord. 0.0625 0.6875 0.2813
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 4, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 4.65611496315650E+01
|
|
hartree : 3.95457467853945E+01
|
|
xc : -2.93687225738315E+01
|
|
Ewald energy : -2.38122809319194E+02
|
|
psp_core : 2.14477051759375E+01
|
|
local_psp : -1.20581768602423E+02
|
|
spherical_terms : -7.16479242314640E+01
|
|
internal : -3.52166623134016E+02
|
|
'-kT*entropy' : -1.53695139106405E-03
|
|
total_energy : -3.52168160085407E+02
|
|
total_energy_eV : -9.58298298735393E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 4, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -6.29034684198358E+01
|
|
Ewald energy : -2.38122809319194E+02
|
|
psp_core : 2.14477051759375E+01
|
|
xc_dc : -3.03886712414877E+01
|
|
spherical_terms : -4.83842543586551E+01
|
|
internal : -3.58351498163235E+02
|
|
'-kT*entropy' : -1.53695139106405E-03
|
|
total_energy_dc : -3.58353035114626E+02
|
|
total_energy_dc_eV : -9.75128199590015E+03
|
|
...
|
|
|
|
|
|
===> extra information on forces <===
|
|
ewald contribution to reduced grads
|
|
1 -0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 -0.000000000000 -0.000000000000
|
|
3 -0.000000000000 -0.000000000000 -0.000000000000
|
|
4 -0.000000000000 0.000000000000 -0.000000000000
|
|
nonlocal contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 -0.000000000000 0.000000000000 -0.000000000000
|
|
3 0.000000000000 0.000000000000 0.000000000000
|
|
4 0.000000000000 0.000000000000 -0.000000000000
|
|
local psp contribution to red. grads
|
|
1 -0.000000000000 -0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
3 0.000000000000 0.000000000000 -0.059187128590
|
|
4 0.000000000000 -0.000000000000 0.059187128590
|
|
residual contribution to red. grads
|
|
1 0.000000000000 -0.000000000000 -0.000000000000
|
|
2 -0.000000000000 -0.000000000000 -0.000000000000
|
|
3 0.000000000000 0.000000000000 0.059187128590
|
|
4 0.000000000000 0.000000000000 -0.059187128590
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.32562854E-01 sigma(3 2)= 3.45370324E-04
|
|
sigma(2 2)= 1.32562854E-01 sigma(3 1)= 3.45370324E-04
|
|
sigma(3 3)= 1.32562854E-01 sigma(2 1)= -3.45370324E-04
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.9001E+03 GPa]
|
|
- sigma(1 1)= 3.90013316E+03 sigma(3 2)= 1.01611440E+01
|
|
- sigma(2 2)= 3.90013316E+03 sigma(3 1)= 1.01611440E+01
|
|
- sigma(3 3)= 3.90013316E+03 sigma(2 1)= -1.01611440E+01
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 7.9200000000E+00 7.9200000000E+00 7.9200000000E+00 Bohr
|
|
amu 5.86900000E+01 1.59994000E+01
|
|
chksymbreak 0
|
|
dmatpuopt1 2
|
|
dmatpuopt2 1
|
|
dmatpuopt3 1
|
|
dmatpuopt4 1
|
|
ecut 4.00000000E+00 Hartree
|
|
etotal1 -3.5296508170E+02
|
|
etotal2 -3.5230401433E+02
|
|
etotal3 -3.5296962104E+02
|
|
etotal4 -3.5216816009E+02
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart3 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart4 1.4110517034E-31 1.4110517034E-31 -1.4110517034E-31
|
|
-1.5770577861E-31 -1.5770577861E-31 1.5770577861E-31
|
|
8.3003041374E-33 8.3003041374E-33 -8.3003041374E-33
|
|
8.3003041374E-33 8.3003041374E-33 -8.3003041374E-33
|
|
- fftalg 512
|
|
iscf1 17
|
|
iscf2 17
|
|
iscf3 17
|
|
iscf4 7
|
|
ixc 7
|
|
jdtset 1 2 3 4
|
|
jpawu1 0.00000000E+00 0.00000000E+00 Hartree
|
|
jpawu2 3.50000000E-02 0.00000000E+00 Hartree
|
|
jpawu3 3.50000000E-02 0.00000000E+00 Hartree
|
|
jpawu4 3.50000000E-02 0.00000000E+00 Hartree
|
|
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
kptrlatt 2 0 0 0 2 0 0 0 2
|
|
kptrlen 1.12005714E+01
|
|
lpawu1 -1 -1
|
|
lpawu2 2 -1
|
|
lpawu3 2 -1
|
|
lpawu4 2 -1
|
|
P mkmem 3
|
|
natom 4
|
|
nband 30
|
|
ndtset 4
|
|
ngfft 12 12 24
|
|
ngfftdg 16 16 32
|
|
nkpt 3
|
|
nspden 2
|
|
nsppol 2
|
|
nstep 3
|
|
nsym 24
|
|
ntypat 2
|
|
occ1 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 0.999999
|
|
0.967279 0.054517 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
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1.000000 1.000000 1.000000 1.000000 1.000000 0.102727
|
|
0.001482 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
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1.000000 1.000000 1.000000 1.000000 0.983774 0.972026
|
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0.934586 0.000166 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
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1.000000 1.000000 1.000000 1.000000 1.000000 0.999995
|
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0.944454 0.030729 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 0.059231
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0.000359 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 0.968673 0.946081
|
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0.870063 0.000059 0.000000 0.000000 0.000000 0.000000
|
|
occ2 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 0.999987
|
|
0.838070 0.016897 0.000000 0.000000 0.000000 0.000000
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|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
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1.000000 1.000000 1.000000 1.000000 0.999999 0.022267
|
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0.000221 0.000000 0.000000 0.000000 0.000000 0.000000
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|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.946954 0.880319
|
|
0.774055 0.000029 0.000000 0.000000 0.000000 0.000000
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|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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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
|
|
0.984310 0.186150 0.000000 0.000000 0.000000 0.000000
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|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 0.182965
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0.007053 0.000000 0.000000 0.000000 0.000000 0.000000
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|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 0.997723 0.989941
|
|
0.957687 0.002868 0.000000 0.000000 0.000000 0.000000
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|
occ3 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 0.999999
|
|
0.969301 0.049705 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 0.100343
|
|
0.001261 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.981827 0.971321
|
|
0.934952 0.000132 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 0.999995
|
|
0.949612 0.029406 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 0.058526
|
|
0.000318 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.967061 0.947620
|
|
0.878123 0.000051 0.000000 0.000000 0.000000 0.000000
|
|
occ4 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.999976 0.999858
|
|
0.950352 0.002079 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 0.031339
|
|
0.000046 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.907271 0.860958
|
|
0.798071 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 0.999999
|
|
0.997165 0.045880 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 0.210817
|
|
0.001929 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.988457 0.984621
|
|
0.977014 0.000036 0.000000 0.000000 0.000000 0.000000
|
|
occopt 7
|
|
pawecutdg 8.00000000E+00 Hartree
|
|
pawprtvol1 0
|
|
pawprtvol2 0
|
|
pawprtvol3 0
|
|
pawprtvol4 3
|
|
prtvol 20
|
|
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
1.0000000000E+00 1.0000000000E+00 0.0000000000E+00
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 166
|
|
spinat 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 -1.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten1 1.4257248965E-01 1.4257248965E-01 1.4257248965E-01
|
|
3.8584047475E-04 3.8584047475E-04 -3.8584047475E-04
|
|
strten2 1.4082145573E-01 1.4082145573E-01 1.4082145573E-01
|
|
3.2421343698E-04 3.2421343698E-04 -3.2421343698E-04
|
|
strten3 1.4287012217E-01 1.4287012217E-01 1.4287012217E-01
|
|
3.8992185655E-04 3.8992185655E-04 -3.8992185655E-04
|
|
strten4 1.3256285404E-01 1.3256285404E-01 1.3256285404E-01
|
|
3.4537032386E-04 3.4537032386E-04 -3.4537032386E-04
|
|
symafm 1 -1 1 -1 1 -1 1 -1 1 -1
|
|
1 -1 1 -1 1 -1 1 -1 1 -1
|
|
1 -1 1 -1
|
|
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
|
|
0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
|
|
0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
|
|
0 -1 0 1 -1 0 0 -2 1 0 -1 0 1 -1 0 0 -2 1
|
|
0 1 0 -1 1 0 0 2 -1 0 1 0 -1 1 0 0 2 -1
|
|
1 -1 0 0 -1 0 0 -2 1 1 -1 0 0 -1 0 0 -2 1
|
|
-1 1 0 0 1 0 0 2 -1 -1 1 0 0 1 0 0 2 -1
|
|
-1 1 0 -1 0 0 -2 0 1 -1 1 0 -1 0 0 -2 0 1
|
|
1 -1 0 1 0 0 2 0 -1 1 -1 0 1 0 0 2 0 -1
|
|
-1 0 0 -1 1 0 -2 0 1 -1 0 0 -1 1 0 -2 0 1
|
|
1 0 0 1 -1 0 2 0 -1 1 0 0 1 -1 0 2 0 -1
|
|
tnons 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
toldfe 1.00000000E-07 Hartree
|
|
tsmear 5.00000000E-03 Hartree
|
|
typat 1 1 2 2
|
|
upawu1 0.00000000E+00 0.00000000E+00 Hartree
|
|
upawu2 3.00000000E-01 0.00000000E+00 Hartree
|
|
upawu3 3.00000000E-01 0.00000000E+00 Hartree
|
|
upawu4 3.00000000E-01 0.00000000E+00 Hartree
|
|
usepawu1 0
|
|
usepawu2 1
|
|
usepawu3 2
|
|
usepawu4 1
|
|
useylm 1
|
|
wtk 0.25000 0.50000 0.25000
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.0955417460E+00 2.0955417460E+00 -2.0880793867E-33
|
|
2.0955417460E+00 2.0955417460E+00 2.0955417460E+00
|
|
4.1910834920E+00 4.1910834920E+00 2.0955417460E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
3.9600000000E+00 3.9600000000E+00 -3.9458981845E-33
|
|
3.9600000000E+00 3.9600000000E+00 3.9600000000E+00
|
|
7.9200000000E+00 7.9200000000E+00 3.9600000000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-2.7710718120E-17 2.7710718120E-17 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 2.5000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 7.5000000000E-01
|
|
znucl 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] Gamma and beta cerium: DFT+U calculations of ground-state parameters.
|
|
- B. Amadon, F. Jollet and M. Torrent, Phys. Rev. B 77, 155104 (2008).
|
|
- Comment: DFT+U calculations, usepawu/=0. Strong suggestion to cite this paper.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2008a
|
|
-
|
|
- [2] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
|
|
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
|
|
- Comment: PAW calculations. Strong suggestion to cite this paper.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
|
|
-
|
|
- [3] The Abinit project: Impact, environment and recent developments.
|
|
- Computer Phys. Comm. 248, 107042 (2020).
|
|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
|
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
|
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
|
|
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
|
|
-
|
|
- [4] ABINIT: Overview, and focus on selected capabilities
|
|
- J. Chem. Phys. 152, 124102 (2020).
|
|
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
|
|
- G.Brunin, D.Caliste, M.Cote,
|
|
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
|
|
- A.Martin,
|
|
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
|
|
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
|
|
- Comment: a global overview of ABINIT, with focus on selected capabilities .
|
|
- Note that a version of this paper, that is not formatted for J. Chem. Phys
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
|
|
-
|
|
- [5] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
|
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
|
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
|
- B.Xu, A.Zhou, J.W.Zwanziger.
|
|
- Comment: the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 3.1 wall= 3.2
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
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|
.Delivered 8 WARNINGs and 17 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 3.1 wall= 3.2
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