mirror of https://github.com/abinit/abinit.git
2228 lines
144 KiB
Plaintext
2228 lines
144 KiB
Plaintext
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.Version 10.2.4.3 of ABINIT, released Nov 2024.
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.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ABINIT comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Mon 25 Nov 2024.
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- ( at 11h02 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/baguetl_fix-fft-goedecker-openmp/tests/TestBot_MPI1/v9_t201/t201.abi
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- output file -> t201.abo
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- root for input files -> t201i
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- root for output files -> t201o
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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 = 32 mffmem = 1 mkmem = 1
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mpw = 96 nfft = 3456 nkpt = 1
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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 6.227 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.096 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 = 32 mffmem = 1 mkmem = 1
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mpw = 96 nfft = 3456 nkpt = 1
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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 6.227 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.096 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 = 32 mffmem = 1 mkmem = 1
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mpw = 96 nfft = 3456 nkpt = 1
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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 6.227 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.096 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 = 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 = 32 mffmem = 1 mkmem = 1
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mpw = 96 nfft = 3456 nkpt = 1
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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 6.227 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.096 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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bandpp 8
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chksymbreak 0
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ecut 4.00000000E+00 Hartree
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- fftalg 512
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istwfk 1
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ixc 7
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jdtset 1 2 3 4
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kpt 5.00000000E-01 5.00000000E-01 5.00000000E-01
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kptrlatt 1 0 0 0 1 0 0 0 1
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kptrlen 5.60028571E+00
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P mkmem 1
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natom 4
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nband 32
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nbdbuf1 0
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nbdbuf2 4
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nbdbuf3 3
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nbdbuf4 -101
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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 1
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nline1 4
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nline2 4
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nline3 4
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nline4 8
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nblock_lobpcg 4
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nspden 2
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nsppol 2
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nstep1 29
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nstep2 29
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nstep3 29
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nstep4 22
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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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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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0.000000 0.000000
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occopt 7
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pawecutdg 8.00000000E+00 Hartree
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prtvol 5
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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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tolvrs 1.00000000E-15
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tolwfr 1.00000000E-20
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tsmear 5.00000000E-03 Hartree
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typat 1 1 2 2
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useylm 1
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wfoptalg 114
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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: 1, mband: 32, nsppol: 2, nspinor: 1, nspden: 2, mpw: 96, }
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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
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ecut(hartree)= 8.000 => boxcut(ratio)= 2.24388
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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= 10.069997 Hartrees makes boxcut=2
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--- Pseudopotential description ------------------------------------------------
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- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/baguetl_fix-fft-goedecker-openmp/tests/Psps_for_tests/28ni.paw
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/baguetl_fix-fft-goedecker-openmp/tests/Psps_for_tests/28ni.paw
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- Paw atomic data for element Ni - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.0.5
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- 28.00000 18.00000 20061204 znucl, zion, pspdat
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7 7 2 0 350 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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Pseudopotential format is: paw3
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basis_size (lnmax)= 5 (lmn_size= 13), orbitals= 0 0 1 1 2
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Spheres core radius: rc_sph= 2.30000000
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3 radial meshes are used:
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- mesh 1: r(i)=AA*exp(BB*(i-2)), size= 350 , AA= 0.11804E-04 BB= 0.35000E-01
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- mesh 2: r(i)=step*(i-1), size= 921 , step= 0.25000E-02
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- mesh 3: r(i)=AA*exp(BB*(i-2)), size= 391 , AA= 0.11804E-04 BB= 0.35000E-01
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Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
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Radius for shape functions = sphere core radius
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Radial grid used for partial waves is grid 1
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Radial grid used for projectors is grid 2
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Radial grid used for (t)core density is grid 1
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Radial grid used for Vloc is grid 3
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Compensation charge density is taken into account in XC energy/potential
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pspatm: atomic psp has been read and splines computed
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- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/baguetl_fix-fft-goedecker-openmp/tests/Psps_for_tests/8o.2.paw
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/baguetl_fix-fft-goedecker-openmp/tests/Psps_for_tests/8o.2.paw
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- Paw atomic data extracted from US-psp (D.Vanderbilt): Oxygen
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- 8.00000 6.00000 20050722 znucl, zion, pspdat
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7 11 2 0 489 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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Pseudopotential format is: paw3
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basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
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Spheres core radius: rc_sph= 1.21105161
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4 radial meshes are used:
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- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 489 , AA= 0.30984E-03 BB= 0.16949E-01
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- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 548 , AA= 0.30984E-03 BB= 0.16949E-01
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- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 509 , AA= 0.30984E-03 BB= 0.16949E-01
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- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 613 , AA= 0.30984E-03 BB= 0.16949E-01
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Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
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Radius for shape functions = sphere core radius
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Radial grid used for partial waves is grid 1
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Radial grid used for projectors is grid 2
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Radial grid used for (t)core density is grid 3
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Radial grid used for Vloc is grid 4
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Compensation charge density is taken into account in XC energy/potential
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pspatm: atomic psp has been read and splines computed
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5.32753584E+03 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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P newkpt: treating 32 bands with npw= 96 for ikpt= 1 by node 0
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P newkpt: treating 32 bands with npw= 96 for ikpt= 1 by node 0
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_setup2: Arith. and geom. avg. npw (full set) are 96.000 96.000
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================================================================================
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--- !BeginCycle
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iteration_state: {dtset: 1, }
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solver: {iscf: 17, nstep: 29, nline: 4, wfoptalg: 114, }
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tolerances: {tolwfr: 1.00E-20, tolvrs: 1.00E-15, }
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...
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iter Etot(hartree) deltaE(h) residm nres2 magn
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ETOT 1 -359.62883542881 -3.60E+02 7.75E-07 6.75E+01 0.000
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ETOT 2 -353.60042991854 6.03E+00 1.23E-06 1.98E+01 0.000
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ETOT 3 -353.04241072663 5.58E-01 9.03E-06 1.10E+01 0.000
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ETOT 4 -352.99745324902 4.50E-02 3.31E-06 2.30E+00 0.001
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ETOT 5 -352.98072866849 1.67E-02 2.88E-07 6.76E-01 0.005
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ETOT 6 -352.97734488648 3.38E-03 1.83E-07 6.60E-02 0.032
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ETOT 7 -352.97909642408 -1.75E-03 1.74E-08 6.45E-02 0.357
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ETOT 8 -352.97956150473 -4.65E-04 3.46E-10 1.05E-01 0.131
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ETOT 9 -352.97857104918 9.90E-04 3.30E-09 4.21E-02 0.036
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ETOT 10 -352.97871664831 -1.46E-04 1.53E-07 3.52E-03 0.006
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ETOT 11 -352.97894779084 -2.31E-04 1.85E-07 8.20E-03 0.007
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ETOT 12 -352.97892507289 2.27E-05 8.29E-09 9.59E-04 0.002
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ETOT 13 -352.97892119093 3.88E-06 1.78E-10 4.58E-05 0.006
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ETOT 14 -352.97892087421 3.17E-07 6.60E-11 1.58E-04 0.004
|
|
ETOT 15 -352.97892022719 6.47E-07 2.02E-10 1.44E-06 0.000
|
|
ETOT 16 -352.97892022121 5.97E-09 1.33E-12 9.53E-08 0.001
|
|
ETOT 17 -352.97892022257 -1.36E-09 4.53E-14 1.63E-07 0.001
|
|
ETOT 18 -352.97892022137 1.21E-09 2.70E-13 3.10E-08 0.000
|
|
ETOT 19 -352.97892022134 2.58E-11 6.21E-15 3.45E-09 0.000
|
|
ETOT 20 -352.97892022141 -6.85E-11 1.26E-14 1.09E-10 0.000
|
|
ETOT 21 -352.97892022142 -7.33E-12 2.10E-16 5.23E-11 0.000
|
|
ETOT 22 -352.97892022142 -1.42E-12 1.52E-15 1.82E-12 0.000
|
|
ETOT 23 -352.97892022142 -2.27E-13 3.53E-17 1.88E-13 0.000
|
|
ETOT 24 -352.97892022142 -7.96E-13 6.02E-19 2.12E-13 0.000
|
|
ETOT 25 -352.97892022142 2.27E-13 4.14E-18 1.10E-13 0.000
|
|
ETOT 26 -352.97892022142 2.27E-13 2.23E-18 1.87E-14 0.000
|
|
ETOT 27 -352.97892022142 -1.71E-13 3.17E-20 6.56E-14 0.000
|
|
ETOT 28 -352.97892022142 -5.68E-14 6.82E-20 3.42E-15 0.000
|
|
ETOT 29 -352.97892022142 2.84E-13 3.49E-20 6.78E-16 0.000
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.26668743E-01 sigma(3 2)= 3.73112599E-03
|
|
sigma(2 2)= 1.26668743E-01 sigma(3 1)= 3.73112599E-03
|
|
sigma(3 3)= 1.26668743E-01 sigma(2 1)= -3.73112599E-03
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 29 was not enough SCF cycles to converge;
|
|
maximum residual= 3.486E-20 exceeds tolwfr= 1.000E-20
|
|
|
|
|
|
--- !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: 2.842E-13, res2: 6.781E-16, residm: 3.486E-20, diffor: null, }
|
|
etotal : -3.52978920E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.20320781E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.26668743E-01, -3.73112599E-03, 3.73112599E-03, ]
|
|
- [ -3.73112599E-03, 1.26668743E-01, 3.73112599E-03, ]
|
|
- [ 3.73112599E-03, 3.73112599E-03, 1.26668743E-01, ]
|
|
pressure_GPa: -3.7267E+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 8.796844 8.796844 17.593689 0.000000
|
|
2 2.30000 8.796844 8.796844 17.593689 0.000000
|
|
3 1.21105 1.205666 1.205666 2.411331 0.000000
|
|
4 1.21105 1.205666 1.205666 2.411331 0.000000
|
|
---------------------------------------------------------------------
|
|
Sum: 20.005020 20.005020 40.010040 0.000000
|
|
Total magnetization (from the atomic spheres): 0.000000
|
|
Total magnetization (exact up - dn): 0.000000
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 18.611212292862199
|
|
Compensation charge over fine fft grid = 18.612014764240726
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
-3.80017 -1.30086 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00085 0.00085 0.00000 0.00085 ...
|
|
-1.30086 -0.65684 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00051 0.00051 0.00000 0.00051 ...
|
|
0.00000 0.00000 -3.45493 0.00065 -0.00065 -0.79952 0.00029 -0.00029 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00065 -3.45493 0.00065 0.00029 -0.79952 0.00029 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00065 0.00065 -3.45493 -0.00029 0.00029 -0.79952 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.79952 0.00029 -0.00029 -0.38210 0.00021 -0.00021 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00029 -0.79952 0.00029 0.00021 -0.38210 0.00021 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00029 0.00029 -0.79952 -0.00021 0.00021 -0.38210 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00085 -0.00051 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.37513 0.00066 0.00042 0.00066 ...
|
|
0.00085 0.00051 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00066 -1.37513 0.00021 -0.00066 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00042 0.00021 -1.37486 0.00021 ...
|
|
0.00085 0.00051 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00066 -0.00066 0.00021 -1.37513 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
-3.80017 -1.30086 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00085 0.00085 0.00000 0.00085 ...
|
|
-1.30086 -0.65684 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00051 0.00051 0.00000 0.00051 ...
|
|
0.00000 0.00000 -3.45493 0.00065 -0.00065 -0.79952 0.00029 -0.00029 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00065 -3.45493 0.00065 0.00029 -0.79952 0.00029 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00065 0.00065 -3.45493 -0.00029 0.00029 -0.79952 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.79952 0.00029 -0.00029 -0.38210 0.00021 -0.00021 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00029 -0.79952 0.00029 0.00021 -0.38210 0.00021 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00029 0.00029 -0.79952 -0.00021 0.00021 -0.38210 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00085 -0.00051 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.37513 0.00066 0.00042 0.00066 ...
|
|
0.00085 0.00051 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00066 -1.37513 0.00021 -0.00066 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00042 0.00021 -1.37486 0.00021 ...
|
|
0.00085 0.00051 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00066 -0.00066 0.00021 -1.37513 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 1
|
|
0.70135 1.18601 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00016 0.00000 0.00016 ...
|
|
1.18601 2.00266 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 0.00024 0.00000 0.00024 ...
|
|
0.00000 0.00000 -0.46425 -0.00056 0.00056 -0.57809 -0.00077 0.00077 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00056 -0.46425 -0.00056 -0.00077 -0.57809 -0.00077 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00056 -0.00056 -0.46425 0.00077 -0.00077 -0.57809 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.57809 -0.00077 0.00077 -0.69496 -0.00107 0.00107 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00077 -0.57809 -0.00077 -0.00107 -0.69496 -0.00107 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00077 -0.00077 -0.57809 0.00107 -0.00107 -0.69496 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00016 -0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02615 -0.00007 -0.00008 -0.00007 ...
|
|
0.00016 0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.02615 -0.00004 0.00007 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00004 -0.02630 -0.00004 ...
|
|
0.00016 0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00007 -0.00004 -0.02615 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 2
|
|
0.70135 1.18601 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00016 0.00000 0.00016 ...
|
|
1.18601 2.00266 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 0.00024 0.00000 0.00024 ...
|
|
0.00000 0.00000 -0.46425 -0.00056 0.00056 -0.57809 -0.00077 0.00077 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00056 -0.46425 -0.00056 -0.00077 -0.57809 -0.00077 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00056 -0.00056 -0.46425 0.00077 -0.00077 -0.57809 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.57809 -0.00077 0.00077 -0.69496 -0.00107 0.00107 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00077 -0.57809 -0.00077 -0.00107 -0.69496 -0.00107 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00077 -0.00077 -0.57809 0.00107 -0.00107 -0.69496 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00016 -0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02615 -0.00007 -0.00008 -0.00007 ...
|
|
0.00016 0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.02615 -0.00004 0.00007 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00004 -0.02630 -0.00004 ...
|
|
0.00016 0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00007 -0.00004 -0.02615 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
0.77225 0.23311 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02408 0.02408 0.00000 0.02408 ...
|
|
0.23311 0.11864 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03754 -0.03754 0.00000 -0.03754 ...
|
|
0.00000 0.00000 0.57216 -0.00879 0.00879 0.50747 0.00460 -0.00460 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00879 0.57216 -0.00879 0.00460 0.50747 0.00460 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00879 -0.00879 0.57216 -0.00460 0.00460 0.50747 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.50747 0.00460 -0.00460 0.47490 0.01370 -0.01370 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00460 0.50747 0.00460 0.01370 0.47490 0.01370 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00460 0.00460 0.50747 -0.01370 0.01370 0.47490 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.02408 0.03754 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.64182 0.00443 -0.01522 0.00443 ...
|
|
0.02408 -0.03754 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00443 0.64182 -0.00761 -0.00443 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01522 -0.00761 0.68129 -0.00761 ...
|
|
0.02408 -0.03754 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00443 -0.00443 -0.00761 0.64182 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.77225 0.23311 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02408 0.02408 0.00000 0.02408 ...
|
|
0.23311 0.11864 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03754 -0.03754 0.00000 -0.03754 ...
|
|
0.00000 0.00000 0.57216 -0.00879 0.00879 0.50747 0.00460 -0.00460 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00879 0.57216 -0.00879 0.00460 0.50747 0.00460 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00879 -0.00879 0.57216 -0.00460 0.00460 0.50747 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.50747 0.00460 -0.00460 0.47490 0.01370 -0.01370 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00460 0.50747 0.00460 0.01370 0.47490 0.01370 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00460 0.00460 0.50747 -0.01370 0.01370 0.47490 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.02408 0.03754 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.64182 0.00443 -0.01522 0.00443 ...
|
|
0.02408 -0.03754 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00443 0.64182 -0.00761 -0.00443 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01522 -0.00761 0.68129 -0.00761 ...
|
|
0.02408 -0.03754 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00443 -0.00443 -0.00761 0.64182 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 1
|
|
2.48495 -0.62203 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.07868 0.07868 0.00000 0.07868 ...
|
|
-0.62203 0.17018 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.02317 -0.02317 0.00000 -0.02317 ...
|
|
0.00000 -0.00000 4.16501 -0.31511 0.31511 -2.28885 0.15456 -0.15456 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 0.00000 -0.31511 4.16501 -0.31511 0.15456 -2.28885 0.15456 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.31511 -0.31511 4.16501 -0.15456 0.15456 -2.28885 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -2.28885 0.15456 -0.15456 1.26422 -0.07479 0.07479 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.15456 -2.28885 0.15456 -0.07479 1.26422 -0.07479 -0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.15456 0.15456 -2.28885 0.07479 -0.07479 1.26422 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
-0.07868 0.02317 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.12059 0.03291 -0.13513 0.03291 ...
|
|
0.07868 -0.02317 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.03291 0.12059 -0.06756 -0.03291 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.13513 -0.06756 0.73140 -0.06756 ...
|
|
0.07868 -0.02317 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.03291 -0.03291 -0.06756 0.12059 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 2
|
|
2.48495 -0.62203 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.07868 0.07868 0.00000 0.07868 ...
|
|
-0.62203 0.17018 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.02317 -0.02317 0.00000 -0.02317 ...
|
|
0.00000 -0.00000 4.16501 -0.31511 0.31511 -2.28885 0.15456 -0.15456 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 0.00000 -0.31511 4.16501 -0.31511 0.15456 -2.28885 0.15456 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.31511 -0.31511 4.16501 -0.15456 0.15456 -2.28885 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -2.28885 0.15456 -0.15456 1.26422 -0.07479 0.07479 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.15456 -2.28885 0.15456 -0.07479 1.26422 -0.07479 -0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.15456 0.15456 -2.28885 0.07479 -0.07479 1.26422 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
-0.07868 0.02317 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.12059 0.03291 -0.13513 0.03291 ...
|
|
0.07868 -0.02317 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.03291 0.12059 -0.06756 -0.03291 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.13513 -0.06756 0.73140 -0.06756 ...
|
|
0.07868 -0.02317 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.03291 -0.03291 -0.06756 0.12059 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 29.271E-22; max= 34.863E-21
|
|
0.5000 0.5000 0.5000 1 3.48626E-20 kpt; spin; max resid(k); each band:
|
|
2.27E-21 2.94E-21 2.39E-21 9.91E-22 1.28E-21 3.58E-22 2.22E-21 1.67E-21
|
|
3.71E-21 2.19E-21 2.61E-21 9.08E-21 4.27E-22 1.73E-22 4.84E-22 8.58E-22
|
|
1.05E-21 6.06E-21 7.12E-23 9.66E-23 3.49E-20 9.53E-21 2.39E-22 3.51E-22
|
|
5.95E-22 6.09E-22 2.00E-21 5.14E-21 1.94E-21 2.15E-21 3.40E-21 5.52E-21
|
|
0.5000 0.5000 0.5000 2 2.57393E-20 kpt; spin; max resid(k); each band:
|
|
4.13E-21 1.65E-21 1.61E-21 9.64E-22 5.98E-22 8.39E-22 1.63E-21 1.64E-21
|
|
1.66E-21 1.92E-21 8.80E-21 2.14E-21 2.10E-22 3.27E-22 1.36E-21 3.99E-22
|
|
5.74E-21 1.45E-21 2.03E-22 1.51E-22 2.78E-21 2.57E-20 2.58E-22 1.00E-22
|
|
7.93E-22 1.08E-21 1.08E-21 3.91E-22 9.55E-22 1.57E-21 1.58E-21 6.35E-21
|
|
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 t201o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.22032 Average Vxc (hartree)= -0.54618
|
|
Magnetization (Bohr magneton)= 6.71752787E-09
|
|
Total spin up = 2.40000000E+01 Total spin down = 2.40000000E+01
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 32, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-4.53489 -4.53489 -2.97621 -2.97621 -2.95389 -2.95389 -2.86708 -2.86708
|
|
-0.71306 -0.71306 -0.28478 -0.28478 -0.26663 -0.26663 -0.18623 -0.18623
|
|
-0.13336 -0.13336 -0.00330 -0.00330 0.20691 0.20691 0.21742 0.21742
|
|
0.22322 0.22322 0.68559 0.68559 0.85692 0.85692 0.94399 0.94399
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 0.99993 0.99993 0.79437 0.79437
|
|
0.20570 0.20570 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 32, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-4.53489 -4.53489 -2.97621 -2.97621 -2.95389 -2.95389 -2.86708 -2.86708
|
|
-0.71306 -0.71306 -0.28478 -0.28478 -0.26663 -0.26663 -0.18623 -0.18623
|
|
-0.13336 -0.13336 -0.00330 -0.00330 0.20691 0.20691 0.21742 0.21742
|
|
0.22322 0.22322 0.68559 0.68559 0.85692 0.85692 0.94399 0.94399
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 0.99993 0.99993 0.79437 0.79437
|
|
0.20570 0.20570 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 1.5027E+00 at reduced coord. 0.0000 0.0000 0.5000
|
|
)Next maximum= 1.5027E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
) Minimum= 5.9713E-03 at reduced coord. 0.8125 0.6875 0.3438
|
|
)Next minimum= 5.9713E-03 at reduced coord. 0.6875 0.8125 0.3438
|
|
Integrated= 4.8001E+01
|
|
Spin up density [el/Bohr^3]
|
|
) Maximum= 7.5136E-01 at reduced coord. 0.0000 0.0000 0.5000
|
|
)Next maximum= 7.5136E-01 at reduced coord. 0.0000 0.0000 0.0000
|
|
) Minimum= 2.9857E-03 at reduced coord. 0.8125 0.6875 0.3438
|
|
)Next minimum= 2.9857E-03 at reduced coord. 0.6875 0.8125 0.3438
|
|
Integrated= 2.4000E+01
|
|
Spin down density [el/Bohr^3]
|
|
) Maximum= 7.5136E-01 at reduced coord. 0.0000 0.0000 0.5000
|
|
)Next maximum= 7.5136E-01 at reduced coord. 0.0000 0.0000 0.0000
|
|
) Minimum= 2.9857E-03 at reduced coord. 0.1875 0.1875 0.1563
|
|
)Next minimum= 2.9857E-03 at reduced coord. 0.3125 0.1875 0.1563
|
|
Integrated= 2.4000E+01
|
|
Magnetization (spin up - spin down) [el/Bohr^3]
|
|
) Maximum= 0.0000E+00 at reduced coord. 0.9375 0.9375 0.9688
|
|
)Next maximum= 0.0000E+00 at reduced coord. 0.8750 0.9375 0.9688
|
|
) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next minimum= 0.0000E+00 at reduced coord. 0.0625 0.0000 0.0000
|
|
Integrated= 0.0000E+00
|
|
Relative magnetization (=zeta, between -1 and 1)
|
|
) Maximum= 0.0000E+00 at reduced coord. 0.9375 0.9375 0.9688
|
|
)Next maximum= 0.0000E+00 at reduced coord. 0.8750 0.9375 0.9688
|
|
) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next minimum= 0.0000E+00 at reduced coord. 0.0625 0.0000 0.0000
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 4.71638829328545E+01
|
|
hartree : 3.89274810652353E+01
|
|
xc : -2.94448222328951E+01
|
|
Ewald energy : -2.38122809319194E+02
|
|
psp_core : 2.14477051759375E+01
|
|
local_psp : -1.20759976650101E+02
|
|
spherical_terms : -7.21823251141068E+01
|
|
internal : -3.52970864142269E+02
|
|
'-kT*entropy' : -8.05605750594190E-03
|
|
total_energy : -3.52978920199775E+02
|
|
total_energy_eV : -9.60504489204440E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 1, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -5.79756656195671E+01
|
|
Ewald energy : -2.38122809319194E+02
|
|
psp_core : 2.14477051759375E+01
|
|
xc_dc : -2.97463472918774E+01
|
|
spherical_terms : -4.85737471092105E+01
|
|
internal : -3.52970864163911E+02
|
|
'-kT*entropy' : -8.05605750594190E-03
|
|
total_energy_dc : -3.52978920221417E+02
|
|
total_energy_dc_eV : -9.60504489263330E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.26668743E-01 sigma(3 2)= 3.73112599E-03
|
|
sigma(2 2)= 1.26668743E-01 sigma(3 1)= 3.73112599E-03
|
|
sigma(3 3)= 1.26668743E-01 sigma(2 1)= -3.73112599E-03
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.7267E+03 GPa]
|
|
- sigma(1 1)= 3.72672245E+03 sigma(3 2)= 1.09773498E+02
|
|
- sigma(2 2)= 3.72672245E+03 sigma(3 1)= 1.09773498E+02
|
|
- sigma(3 3)= 3.72672245E+03 sigma(2 1)= -1.09773498E+02
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 4, nkpt: 1, mband: 32, nsppol: 2, nspinor: 1, nspden: 2, mpw: 96, }
|
|
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 32 bands with npw= 96 for ikpt= 1 by node 0
|
|
P newkpt: treating 32 bands with npw= 96 for ikpt= 1 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 96.000 96.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 17, nstep: 29, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolwfr: 1.00E-20, tolvrs: 1.00E-15, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2 magn
|
|
ETOT 1 -359.62883542881 -3.60E+02 7.75E-07 6.75E+01 0.000
|
|
ETOT 2 -353.60042991854 6.03E+00 1.23E-06 1.98E+01 0.000
|
|
ETOT 3 -353.04241072663 5.58E-01 9.03E-06 1.10E+01 0.000
|
|
ETOT 4 -352.99745324902 4.50E-02 3.31E-06 2.30E+00 0.001
|
|
ETOT 5 -352.98072866849 1.67E-02 2.88E-07 6.76E-01 0.005
|
|
ETOT 6 -352.97734488648 3.38E-03 1.83E-07 6.60E-02 0.032
|
|
ETOT 7 -352.97909642408 -1.75E-03 1.74E-08 6.45E-02 0.357
|
|
ETOT 8 -352.97956150473 -4.65E-04 3.46E-10 1.05E-01 0.131
|
|
ETOT 9 -352.97857104918 9.90E-04 3.30E-09 4.21E-02 0.036
|
|
ETOT 10 -352.97871664831 -1.46E-04 1.53E-07 3.52E-03 0.006
|
|
ETOT 11 -352.97894779084 -2.31E-04 1.85E-07 8.20E-03 0.007
|
|
ETOT 12 -352.97892507289 2.27E-05 8.29E-09 9.59E-04 0.002
|
|
ETOT 13 -352.97892119093 3.88E-06 1.78E-10 4.58E-05 0.006
|
|
ETOT 14 -352.97892087421 3.17E-07 6.60E-11 1.58E-04 0.004
|
|
ETOT 15 -352.97892022719 6.47E-07 2.02E-10 1.44E-06 0.000
|
|
ETOT 16 -352.97892022121 5.97E-09 1.33E-12 9.53E-08 0.001
|
|
ETOT 17 -352.97892022257 -1.36E-09 4.53E-14 1.63E-07 0.001
|
|
ETOT 18 -352.97892022137 1.21E-09 2.70E-13 3.10E-08 0.000
|
|
ETOT 19 -352.97892022134 2.58E-11 6.21E-15 3.45E-09 0.000
|
|
ETOT 20 -352.97892022141 -6.85E-11 1.26E-14 1.09E-10 0.000
|
|
ETOT 21 -352.97892022142 -7.33E-12 2.10E-16 5.23E-11 0.000
|
|
ETOT 22 -352.97892022142 -1.42E-12 1.52E-15 1.82E-12 0.000
|
|
ETOT 23 -352.97892022142 -2.27E-13 3.53E-17 1.88E-13 0.000
|
|
ETOT 24 -352.97892022142 -7.96E-13 6.02E-19 2.12E-13 0.000
|
|
ETOT 25 -352.97892022142 2.27E-13 4.14E-18 1.10E-13 0.000
|
|
ETOT 26 -352.97892022142 2.27E-13 2.23E-18 1.87E-14 0.000
|
|
ETOT 27 -352.97892022142 -2.27E-13 3.17E-20 6.56E-14 0.000
|
|
ETOT 28 -352.97892022142 -2.27E-13 6.82E-20 3.42E-15 0.000
|
|
ETOT 29 -352.97892022142 2.84E-13 3.36E-20 6.78E-16 0.000
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.26668743E-01 sigma(3 2)= 3.73112599E-03
|
|
sigma(2 2)= 1.26668743E-01 sigma(3 1)= 3.73112599E-03
|
|
sigma(3 3)= 1.26668743E-01 sigma(2 1)= -3.73112599E-03
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 29 was not enough SCF cycles to converge;
|
|
maximum residual= 3.356E-20 exceeds tolwfr= 1.000E-20
|
|
|
|
|
|
--- !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: 2.842E-13, res2: 6.779E-16, residm: 3.356E-20, diffor: null, }
|
|
etotal : -3.52978920E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.20320781E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.26668743E-01, -3.73112599E-03, 3.73112599E-03, ]
|
|
- [ -3.73112599E-03, 1.26668743E-01, 3.73112599E-03, ]
|
|
- [ 3.73112599E-03, 3.73112599E-03, 1.26668743E-01, ]
|
|
pressure_GPa: -3.7267E+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 8.796844 8.796844 17.593689 0.000000
|
|
2 2.30000 8.796844 8.796844 17.593689 0.000000
|
|
3 1.21105 1.205666 1.205666 2.411331 0.000000
|
|
4 1.21105 1.205666 1.205666 2.411331 0.000000
|
|
---------------------------------------------------------------------
|
|
Sum: 20.005020 20.005020 40.010040 0.000000
|
|
Total magnetization (from the atomic spheres): 0.000000
|
|
Total magnetization (exact up - dn): 0.000000
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 18.611212292869290
|
|
Compensation charge over fine fft grid = 18.612014764243476
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
-3.80017 -1.30086 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00085 0.00085 0.00000 0.00085 ...
|
|
-1.30086 -0.65684 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00051 0.00051 0.00000 0.00051 ...
|
|
0.00000 0.00000 -3.45493 0.00065 -0.00065 -0.79952 0.00029 -0.00029 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00065 -3.45493 0.00065 0.00029 -0.79952 0.00029 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00065 0.00065 -3.45493 -0.00029 0.00029 -0.79952 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.79952 0.00029 -0.00029 -0.38210 0.00021 -0.00021 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00029 -0.79952 0.00029 0.00021 -0.38210 0.00021 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00029 0.00029 -0.79952 -0.00021 0.00021 -0.38210 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00085 -0.00051 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.37513 0.00066 0.00042 0.00066 ...
|
|
0.00085 0.00051 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00066 -1.37513 0.00021 -0.00066 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00042 0.00021 -1.37486 0.00021 ...
|
|
0.00085 0.00051 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00066 -0.00066 0.00021 -1.37513 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
-3.80017 -1.30086 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00085 0.00085 0.00000 0.00085 ...
|
|
-1.30086 -0.65684 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00051 0.00051 0.00000 0.00051 ...
|
|
0.00000 0.00000 -3.45493 0.00065 -0.00065 -0.79952 0.00029 -0.00029 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00065 -3.45493 0.00065 0.00029 -0.79952 0.00029 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00065 0.00065 -3.45493 -0.00029 0.00029 -0.79952 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.79952 0.00029 -0.00029 -0.38210 0.00021 -0.00021 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00029 -0.79952 0.00029 0.00021 -0.38210 0.00021 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00029 0.00029 -0.79952 -0.00021 0.00021 -0.38210 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00085 -0.00051 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.37513 0.00066 0.00042 0.00066 ...
|
|
0.00085 0.00051 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00066 -1.37513 0.00021 -0.00066 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00042 0.00021 -1.37486 0.00021 ...
|
|
0.00085 0.00051 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00066 -0.00066 0.00021 -1.37513 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 1
|
|
0.70135 1.18601 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00016 0.00000 0.00016 ...
|
|
1.18601 2.00266 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 0.00024 0.00000 0.00024 ...
|
|
0.00000 0.00000 -0.46425 -0.00056 0.00056 -0.57809 -0.00077 0.00077 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00056 -0.46425 -0.00056 -0.00077 -0.57809 -0.00077 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00056 -0.00056 -0.46425 0.00077 -0.00077 -0.57809 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.57809 -0.00077 0.00077 -0.69496 -0.00107 0.00107 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00077 -0.57809 -0.00077 -0.00107 -0.69496 -0.00107 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00077 -0.00077 -0.57809 0.00107 -0.00107 -0.69496 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00016 -0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02615 -0.00007 -0.00008 -0.00007 ...
|
|
0.00016 0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.02615 -0.00004 0.00007 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00004 -0.02630 -0.00004 ...
|
|
0.00016 0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00007 -0.00004 -0.02615 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 2
|
|
0.70135 1.18601 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00016 0.00000 0.00016 ...
|
|
1.18601 2.00266 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 0.00024 0.00000 0.00024 ...
|
|
0.00000 0.00000 -0.46425 -0.00056 0.00056 -0.57809 -0.00077 0.00077 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00056 -0.46425 -0.00056 -0.00077 -0.57809 -0.00077 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00056 -0.00056 -0.46425 0.00077 -0.00077 -0.57809 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.57809 -0.00077 0.00077 -0.69496 -0.00107 0.00107 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00077 -0.57809 -0.00077 -0.00107 -0.69496 -0.00107 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00077 -0.00077 -0.57809 0.00107 -0.00107 -0.69496 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00016 -0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02615 -0.00007 -0.00008 -0.00007 ...
|
|
0.00016 0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.02615 -0.00004 0.00007 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00004 -0.02630 -0.00004 ...
|
|
0.00016 0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00007 -0.00004 -0.02615 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
0.77225 0.23311 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02408 0.02408 0.00000 0.02408 ...
|
|
0.23311 0.11864 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03754 -0.03754 0.00000 -0.03754 ...
|
|
0.00000 0.00000 0.57216 -0.00879 0.00879 0.50747 0.00460 -0.00460 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00879 0.57216 -0.00879 0.00460 0.50747 0.00460 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00879 -0.00879 0.57216 -0.00460 0.00460 0.50747 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.50747 0.00460 -0.00460 0.47490 0.01370 -0.01370 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00460 0.50747 0.00460 0.01370 0.47490 0.01370 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00460 0.00460 0.50747 -0.01370 0.01370 0.47490 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.02408 0.03754 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.64182 0.00443 -0.01522 0.00443 ...
|
|
0.02408 -0.03754 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00443 0.64182 -0.00761 -0.00443 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01522 -0.00761 0.68129 -0.00761 ...
|
|
0.02408 -0.03754 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00443 -0.00443 -0.00761 0.64182 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.77225 0.23311 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02408 0.02408 0.00000 0.02408 ...
|
|
0.23311 0.11864 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03754 -0.03754 0.00000 -0.03754 ...
|
|
0.00000 0.00000 0.57216 -0.00879 0.00879 0.50747 0.00460 -0.00460 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00879 0.57216 -0.00879 0.00460 0.50747 0.00460 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00879 -0.00879 0.57216 -0.00460 0.00460 0.50747 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.50747 0.00460 -0.00460 0.47490 0.01370 -0.01370 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00460 0.50747 0.00460 0.01370 0.47490 0.01370 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00460 0.00460 0.50747 -0.01370 0.01370 0.47490 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.02408 0.03754 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.64182 0.00443 -0.01522 0.00443 ...
|
|
0.02408 -0.03754 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00443 0.64182 -0.00761 -0.00443 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01522 -0.00761 0.68129 -0.00761 ...
|
|
0.02408 -0.03754 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00443 -0.00443 -0.00761 0.64182 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 1
|
|
2.48495 -0.62203 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.07868 0.07868 0.00000 0.07868 ...
|
|
-0.62203 0.17018 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.02317 -0.02317 0.00000 -0.02317 ...
|
|
0.00000 -0.00000 4.16501 -0.31511 0.31511 -2.28885 0.15456 -0.15456 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 0.00000 -0.31511 4.16501 -0.31511 0.15456 -2.28885 0.15456 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.31511 -0.31511 4.16501 -0.15456 0.15456 -2.28885 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -2.28885 0.15456 -0.15456 1.26422 -0.07479 0.07479 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.15456 -2.28885 0.15456 -0.07479 1.26422 -0.07479 -0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.15456 0.15456 -2.28885 0.07479 -0.07479 1.26422 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
-0.07868 0.02317 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.12059 0.03291 -0.13513 0.03291 ...
|
|
0.07868 -0.02317 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.03291 0.12059 -0.06756 -0.03291 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.13513 -0.06756 0.73140 -0.06756 ...
|
|
0.07868 -0.02317 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.03291 -0.03291 -0.06756 0.12059 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 2
|
|
2.48495 -0.62203 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.07868 0.07868 0.00000 0.07868 ...
|
|
-0.62203 0.17018 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.02317 -0.02317 0.00000 -0.02317 ...
|
|
0.00000 -0.00000 4.16501 -0.31511 0.31511 -2.28885 0.15456 -0.15456 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 0.00000 -0.31511 4.16501 -0.31511 0.15456 -2.28885 0.15456 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.31511 -0.31511 4.16501 -0.15456 0.15456 -2.28885 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -2.28885 0.15456 -0.15456 1.26422 -0.07479 0.07479 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.15456 -2.28885 0.15456 -0.07479 1.26422 -0.07479 -0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.15456 0.15456 -2.28885 0.07479 -0.07479 1.26422 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
-0.07868 0.02317 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.12059 0.03291 -0.13513 0.03291 ...
|
|
0.07868 -0.02317 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.03291 0.12059 -0.06756 -0.03291 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.13513 -0.06756 0.73140 -0.06756 ...
|
|
0.07868 -0.02317 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.03291 -0.03291 -0.06756 0.12059 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 29.571E-22; max= 33.556E-21
|
|
0.5000 0.5000 0.5000 1 3.35560E-20 kpt; spin; max resid(k); each band:
|
|
2.28E-21 2.93E-21 2.40E-21 9.87E-22 1.28E-21 3.57E-22 2.22E-21 1.66E-21
|
|
3.69E-21 2.21E-21 2.59E-21 9.09E-21 4.31E-22 1.74E-22 4.86E-22 8.64E-22
|
|
1.05E-21 6.03E-21 7.17E-23 9.71E-23 3.36E-20 9.39E-21 2.37E-22 3.50E-22
|
|
8.43E-22 7.49E-22 2.38E-21 6.74E-21 6.15E-21 5.08E-21 1.38E-20 1.26E-20
|
|
0.5000 0.5000 0.5000 2 2.51263E-20 kpt; spin; max resid(k); each band:
|
|
4.14E-21 1.66E-21 1.61E-21 9.70E-22 5.96E-22 8.32E-22 1.62E-21 1.64E-21
|
|
1.67E-21 1.91E-21 8.79E-21 2.13E-21 2.12E-22 3.31E-22 1.36E-21 4.02E-22
|
|
5.73E-21 1.45E-21 2.04E-22 1.50E-22 2.72E-21 2.51E-20 2.59E-22 1.02E-22
|
|
9.52E-22 1.34E-21 1.24E-21 1.30E-21 5.13E-21 4.88E-21 8.26E-21 1.16E-20
|
|
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 t201o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.22032 Average Vxc (hartree)= -0.54618
|
|
Magnetization (Bohr magneton)= 5.97668759E-09
|
|
Total spin up = 2.40000000E+01 Total spin down = 2.40000000E+01
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 32, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-4.53489 -4.53489 -2.97621 -2.97621 -2.95389 -2.95389 -2.86708 -2.86708
|
|
-0.71306 -0.71306 -0.28478 -0.28478 -0.26663 -0.26663 -0.18623 -0.18623
|
|
-0.13336 -0.13336 -0.00330 -0.00330 0.20691 0.20691 0.21742 0.21742
|
|
0.22322 0.22322 0.68559 0.68559 0.85692 0.85692 0.94399 0.94399
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 0.99993 0.99993 0.79437 0.79437
|
|
0.20570 0.20570 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 32, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-4.53489 -4.53489 -2.97621 -2.97621 -2.95389 -2.95389 -2.86708 -2.86708
|
|
-0.71306 -0.71306 -0.28478 -0.28478 -0.26663 -0.26663 -0.18623 -0.18623
|
|
-0.13336 -0.13336 -0.00330 -0.00330 0.20691 0.20691 0.21742 0.21742
|
|
0.22322 0.22322 0.68559 0.68559 0.85692 0.85692 0.94399 0.94399
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 0.99993 0.99993 0.79437 0.79437
|
|
0.20570 0.20570 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 1.5027E+00 at reduced coord. 0.0000 0.0000 0.5000
|
|
)Next maximum= 1.5027E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
) Minimum= 5.9713E-03 at reduced coord. 0.8125 0.6875 0.3438
|
|
)Next minimum= 5.9713E-03 at reduced coord. 0.6875 0.8125 0.3438
|
|
Integrated= 4.8001E+01
|
|
Spin up density [el/Bohr^3]
|
|
) Maximum= 7.5136E-01 at reduced coord. 0.0000 0.0000 0.5000
|
|
)Next maximum= 7.5136E-01 at reduced coord. 0.0000 0.0000 0.0000
|
|
) Minimum= 2.9857E-03 at reduced coord. 0.8125 0.6875 0.3438
|
|
)Next minimum= 2.9857E-03 at reduced coord. 0.6875 0.8125 0.3438
|
|
Integrated= 2.4000E+01
|
|
Spin down density [el/Bohr^3]
|
|
) Maximum= 7.5136E-01 at reduced coord. 0.0000 0.0000 0.5000
|
|
)Next maximum= 7.5136E-01 at reduced coord. 0.0000 0.0000 0.0000
|
|
) Minimum= 2.9857E-03 at reduced coord. 0.1875 0.1875 0.1563
|
|
)Next minimum= 2.9857E-03 at reduced coord. 0.3125 0.1875 0.1563
|
|
Integrated= 2.4000E+01
|
|
Magnetization (spin up - spin down) [el/Bohr^3]
|
|
) Maximum= 0.0000E+00 at reduced coord. 0.9375 0.9375 0.9688
|
|
)Next maximum= 0.0000E+00 at reduced coord. 0.8750 0.9375 0.9688
|
|
) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next minimum= 0.0000E+00 at reduced coord. 0.0625 0.0000 0.0000
|
|
Integrated= 0.0000E+00
|
|
Relative magnetization (=zeta, between -1 and 1)
|
|
) Maximum= 0.0000E+00 at reduced coord. 0.9375 0.9375 0.9688
|
|
)Next maximum= 0.0000E+00 at reduced coord. 0.8750 0.9375 0.9688
|
|
) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next minimum= 0.0000E+00 at reduced coord. 0.0625 0.0000 0.0000
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 2, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 4.71638829326494E+01
|
|
hartree : 3.89274810652090E+01
|
|
xc : -2.94448222328925E+01
|
|
Ewald energy : -2.38122809319194E+02
|
|
psp_core : 2.14477051759375E+01
|
|
local_psp : -1.20759976650077E+02
|
|
spherical_terms : -7.21823251140897E+01
|
|
internal : -3.52970864142457E+02
|
|
'-kT*entropy' : -8.05605750850167E-03
|
|
total_energy : -3.52978920199966E+02
|
|
total_energy_eV : -9.60504489204958E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 2, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -5.79756656195017E+01
|
|
Ewald energy : -2.38122809319194E+02
|
|
psp_core : 2.14477051759375E+01
|
|
xc_dc : -2.97463472918520E+01
|
|
spherical_terms : -4.85737471092990E+01
|
|
internal : -3.52970864163909E+02
|
|
'-kT*entropy' : -8.05605750850167E-03
|
|
total_energy_dc : -3.52978920221418E+02
|
|
total_energy_dc_eV : -9.60504489263331E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.26668743E-01 sigma(3 2)= 3.73112599E-03
|
|
sigma(2 2)= 1.26668743E-01 sigma(3 1)= 3.73112599E-03
|
|
sigma(3 3)= 1.26668743E-01 sigma(2 1)= -3.73112599E-03
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.7267E+03 GPa]
|
|
- sigma(1 1)= 3.72672245E+03 sigma(3 2)= 1.09773498E+02
|
|
- sigma(2 2)= 3.72672245E+03 sigma(3 1)= 1.09773498E+02
|
|
- sigma(3 3)= 3.72672245E+03 sigma(2 1)= -1.09773498E+02
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 4, nkpt: 1, mband: 32, nsppol: 2, nspinor: 1, nspden: 2, mpw: 96, }
|
|
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 32 bands with npw= 96 for ikpt= 1 by node 0
|
|
P newkpt: treating 32 bands with npw= 96 for ikpt= 1 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 96.000 96.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 17, nstep: 29, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolwfr: 1.00E-20, tolvrs: 1.00E-15, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2 magn
|
|
ETOT 1 -359.62883542881 -3.60E+02 7.75E-07 6.75E+01 0.000
|
|
ETOT 2 -353.60042991854 6.03E+00 1.23E-06 1.98E+01 0.000
|
|
ETOT 3 -353.04241072663 5.58E-01 9.03E-06 1.10E+01 0.000
|
|
ETOT 4 -352.99745324902 4.50E-02 3.31E-06 2.30E+00 0.001
|
|
ETOT 5 -352.98072866849 1.67E-02 2.88E-07 6.76E-01 0.005
|
|
ETOT 6 -352.97734488648 3.38E-03 1.83E-07 6.60E-02 0.032
|
|
ETOT 7 -352.97909642408 -1.75E-03 1.74E-08 6.45E-02 0.357
|
|
ETOT 8 -352.97956150473 -4.65E-04 3.46E-10 1.05E-01 0.131
|
|
ETOT 9 -352.97857104918 9.90E-04 3.30E-09 4.21E-02 0.036
|
|
ETOT 10 -352.97871664831 -1.46E-04 1.53E-07 3.52E-03 0.006
|
|
ETOT 11 -352.97894779084 -2.31E-04 1.85E-07 8.20E-03 0.007
|
|
ETOT 12 -352.97892507289 2.27E-05 8.29E-09 9.59E-04 0.002
|
|
ETOT 13 -352.97892119093 3.88E-06 1.78E-10 4.58E-05 0.006
|
|
ETOT 14 -352.97892087421 3.17E-07 6.60E-11 1.58E-04 0.004
|
|
ETOT 15 -352.97892022719 6.47E-07 2.02E-10 1.44E-06 0.000
|
|
ETOT 16 -352.97892022121 5.97E-09 1.33E-12 9.53E-08 0.001
|
|
ETOT 17 -352.97892022257 -1.36E-09 4.53E-14 1.63E-07 0.001
|
|
ETOT 18 -352.97892022137 1.21E-09 2.70E-13 3.10E-08 0.000
|
|
ETOT 19 -352.97892022134 2.58E-11 6.21E-15 3.45E-09 0.000
|
|
ETOT 20 -352.97892022141 -6.85E-11 1.26E-14 1.09E-10 0.000
|
|
ETOT 21 -352.97892022142 -7.33E-12 2.10E-16 5.23E-11 0.000
|
|
ETOT 22 -352.97892022142 -1.42E-12 1.52E-15 1.82E-12 0.000
|
|
ETOT 23 -352.97892022142 -2.27E-13 3.53E-17 1.88E-13 0.000
|
|
ETOT 24 -352.97892022142 -7.96E-13 6.02E-19 2.12E-13 0.000
|
|
ETOT 25 -352.97892022142 2.27E-13 4.14E-18 1.10E-13 0.000
|
|
ETOT 26 -352.97892022142 2.27E-13 2.23E-18 1.87E-14 0.000
|
|
ETOT 27 -352.97892022142 -2.27E-13 3.17E-20 6.56E-14 0.000
|
|
ETOT 28 -352.97892022142 -2.27E-13 6.82E-20 3.42E-15 0.000
|
|
ETOT 29 -352.97892022142 2.84E-13 3.36E-20 6.78E-16 0.000
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.26668743E-01 sigma(3 2)= 3.73112599E-03
|
|
sigma(2 2)= 1.26668743E-01 sigma(3 1)= 3.73112599E-03
|
|
sigma(3 3)= 1.26668743E-01 sigma(2 1)= -3.73112599E-03
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 29 was not enough SCF cycles to converge;
|
|
maximum residual= 3.356E-20 exceeds tolwfr= 1.000E-20
|
|
|
|
|
|
--- !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: 2.842E-13, res2: 6.779E-16, residm: 3.356E-20, diffor: null, }
|
|
etotal : -3.52978920E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.20320781E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.26668743E-01, -3.73112599E-03, 3.73112599E-03, ]
|
|
- [ -3.73112599E-03, 1.26668743E-01, 3.73112599E-03, ]
|
|
- [ 3.73112599E-03, 3.73112599E-03, 1.26668743E-01, ]
|
|
pressure_GPa: -3.7267E+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 8.796844 8.796844 17.593689 0.000000
|
|
2 2.30000 8.796844 8.796844 17.593689 0.000000
|
|
3 1.21105 1.205666 1.205666 2.411331 0.000000
|
|
4 1.21105 1.205666 1.205666 2.411331 0.000000
|
|
---------------------------------------------------------------------
|
|
Sum: 20.005020 20.005020 40.010040 0.000000
|
|
Total magnetization (from the atomic spheres): 0.000000
|
|
Total magnetization (exact up - dn): 0.000000
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 18.611212292869290
|
|
Compensation charge over fine fft grid = 18.612014764243476
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
-3.80017 -1.30086 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00085 0.00085 0.00000 0.00085 ...
|
|
-1.30086 -0.65684 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00051 0.00051 0.00000 0.00051 ...
|
|
0.00000 0.00000 -3.45493 0.00065 -0.00065 -0.79952 0.00029 -0.00029 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00065 -3.45493 0.00065 0.00029 -0.79952 0.00029 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00065 0.00065 -3.45493 -0.00029 0.00029 -0.79952 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.79952 0.00029 -0.00029 -0.38210 0.00021 -0.00021 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00029 -0.79952 0.00029 0.00021 -0.38210 0.00021 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00029 0.00029 -0.79952 -0.00021 0.00021 -0.38210 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00085 -0.00051 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.37513 0.00066 0.00042 0.00066 ...
|
|
0.00085 0.00051 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00066 -1.37513 0.00021 -0.00066 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00042 0.00021 -1.37486 0.00021 ...
|
|
0.00085 0.00051 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00066 -0.00066 0.00021 -1.37513 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
-3.80017 -1.30086 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00085 0.00085 0.00000 0.00085 ...
|
|
-1.30086 -0.65684 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00051 0.00051 0.00000 0.00051 ...
|
|
0.00000 0.00000 -3.45493 0.00065 -0.00065 -0.79952 0.00029 -0.00029 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00065 -3.45493 0.00065 0.00029 -0.79952 0.00029 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00065 0.00065 -3.45493 -0.00029 0.00029 -0.79952 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.79952 0.00029 -0.00029 -0.38210 0.00021 -0.00021 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00029 -0.79952 0.00029 0.00021 -0.38210 0.00021 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00029 0.00029 -0.79952 -0.00021 0.00021 -0.38210 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00085 -0.00051 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.37513 0.00066 0.00042 0.00066 ...
|
|
0.00085 0.00051 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00066 -1.37513 0.00021 -0.00066 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00042 0.00021 -1.37486 0.00021 ...
|
|
0.00085 0.00051 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00066 -0.00066 0.00021 -1.37513 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 1
|
|
0.70135 1.18601 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00016 0.00000 0.00016 ...
|
|
1.18601 2.00266 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 0.00024 0.00000 0.00024 ...
|
|
0.00000 0.00000 -0.46425 -0.00056 0.00056 -0.57809 -0.00077 0.00077 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00056 -0.46425 -0.00056 -0.00077 -0.57809 -0.00077 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00056 -0.00056 -0.46425 0.00077 -0.00077 -0.57809 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.57809 -0.00077 0.00077 -0.69496 -0.00107 0.00107 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00077 -0.57809 -0.00077 -0.00107 -0.69496 -0.00107 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00077 -0.00077 -0.57809 0.00107 -0.00107 -0.69496 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00016 -0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02615 -0.00007 -0.00008 -0.00007 ...
|
|
0.00016 0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.02615 -0.00004 0.00007 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00004 -0.02630 -0.00004 ...
|
|
0.00016 0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00007 -0.00004 -0.02615 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 2
|
|
0.70135 1.18601 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00016 0.00000 0.00016 ...
|
|
1.18601 2.00266 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 0.00024 0.00000 0.00024 ...
|
|
0.00000 0.00000 -0.46425 -0.00056 0.00056 -0.57809 -0.00077 0.00077 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00056 -0.46425 -0.00056 -0.00077 -0.57809 -0.00077 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00056 -0.00056 -0.46425 0.00077 -0.00077 -0.57809 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.57809 -0.00077 0.00077 -0.69496 -0.00107 0.00107 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00077 -0.57809 -0.00077 -0.00107 -0.69496 -0.00107 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00077 -0.00077 -0.57809 0.00107 -0.00107 -0.69496 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00016 -0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02615 -0.00007 -0.00008 -0.00007 ...
|
|
0.00016 0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.02615 -0.00004 0.00007 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00004 -0.02630 -0.00004 ...
|
|
0.00016 0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00007 -0.00004 -0.02615 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
0.77225 0.23311 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02408 0.02408 0.00000 0.02408 ...
|
|
0.23311 0.11864 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03754 -0.03754 0.00000 -0.03754 ...
|
|
0.00000 0.00000 0.57216 -0.00879 0.00879 0.50747 0.00460 -0.00460 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00879 0.57216 -0.00879 0.00460 0.50747 0.00460 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00879 -0.00879 0.57216 -0.00460 0.00460 0.50747 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.50747 0.00460 -0.00460 0.47490 0.01370 -0.01370 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00460 0.50747 0.00460 0.01370 0.47490 0.01370 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00460 0.00460 0.50747 -0.01370 0.01370 0.47490 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.02408 0.03754 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.64182 0.00443 -0.01522 0.00443 ...
|
|
0.02408 -0.03754 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00443 0.64182 -0.00761 -0.00443 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01522 -0.00761 0.68129 -0.00761 ...
|
|
0.02408 -0.03754 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00443 -0.00443 -0.00761 0.64182 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.77225 0.23311 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02408 0.02408 0.00000 0.02408 ...
|
|
0.23311 0.11864 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03754 -0.03754 0.00000 -0.03754 ...
|
|
0.00000 0.00000 0.57216 -0.00879 0.00879 0.50747 0.00460 -0.00460 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00879 0.57216 -0.00879 0.00460 0.50747 0.00460 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00879 -0.00879 0.57216 -0.00460 0.00460 0.50747 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.50747 0.00460 -0.00460 0.47490 0.01370 -0.01370 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00460 0.50747 0.00460 0.01370 0.47490 0.01370 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00460 0.00460 0.50747 -0.01370 0.01370 0.47490 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.02408 0.03754 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.64182 0.00443 -0.01522 0.00443 ...
|
|
0.02408 -0.03754 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00443 0.64182 -0.00761 -0.00443 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01522 -0.00761 0.68129 -0.00761 ...
|
|
0.02408 -0.03754 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00443 -0.00443 -0.00761 0.64182 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 1
|
|
2.48495 -0.62203 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.07868 0.07868 0.00000 0.07868 ...
|
|
-0.62203 0.17018 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.02317 -0.02317 0.00000 -0.02317 ...
|
|
0.00000 -0.00000 4.16501 -0.31511 0.31511 -2.28885 0.15456 -0.15456 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 0.00000 -0.31511 4.16501 -0.31511 0.15456 -2.28885 0.15456 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.31511 -0.31511 4.16501 -0.15456 0.15456 -2.28885 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -2.28885 0.15456 -0.15456 1.26422 -0.07479 0.07479 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.15456 -2.28885 0.15456 -0.07479 1.26422 -0.07479 -0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.15456 0.15456 -2.28885 0.07479 -0.07479 1.26422 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
-0.07868 0.02317 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.12059 0.03291 -0.13513 0.03291 ...
|
|
0.07868 -0.02317 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.03291 0.12059 -0.06756 -0.03291 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.13513 -0.06756 0.73140 -0.06756 ...
|
|
0.07868 -0.02317 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.03291 -0.03291 -0.06756 0.12059 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 2
|
|
2.48495 -0.62203 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.07868 0.07868 0.00000 0.07868 ...
|
|
-0.62203 0.17018 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.02317 -0.02317 0.00000 -0.02317 ...
|
|
0.00000 -0.00000 4.16501 -0.31511 0.31511 -2.28885 0.15456 -0.15456 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 0.00000 -0.31511 4.16501 -0.31511 0.15456 -2.28885 0.15456 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.31511 -0.31511 4.16501 -0.15456 0.15456 -2.28885 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -2.28885 0.15456 -0.15456 1.26422 -0.07479 0.07479 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.15456 -2.28885 0.15456 -0.07479 1.26422 -0.07479 -0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.15456 0.15456 -2.28885 0.07479 -0.07479 1.26422 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
-0.07868 0.02317 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.12059 0.03291 -0.13513 0.03291 ...
|
|
0.07868 -0.02317 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.03291 0.12059 -0.06756 -0.03291 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.13513 -0.06756 0.73140 -0.06756 ...
|
|
0.07868 -0.02317 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.03291 -0.03291 -0.06756 0.12059 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 30.496E-22; max= 33.556E-21
|
|
0.5000 0.5000 0.5000 1 3.35560E-20 kpt; spin; max resid(k); each band:
|
|
2.28E-21 2.93E-21 2.40E-21 9.87E-22 1.28E-21 3.57E-22 2.22E-21 1.66E-21
|
|
3.69E-21 2.21E-21 2.59E-21 9.09E-21 4.31E-22 1.74E-22 4.86E-22 8.64E-22
|
|
1.05E-21 6.03E-21 7.17E-23 9.71E-23 3.36E-20 9.39E-21 2.37E-22 3.50E-22
|
|
8.43E-22 7.49E-22 2.38E-21 6.74E-21 6.15E-21 5.08E-21 1.38E-20 1.26E-20
|
|
0.5000 0.5000 0.5000 2 2.51263E-20 kpt; spin; max resid(k); each band:
|
|
4.14E-21 1.66E-21 1.61E-21 9.70E-22 5.96E-22 8.32E-22 1.62E-21 1.64E-21
|
|
1.67E-21 1.91E-21 8.79E-21 2.13E-21 2.12E-22 3.31E-22 1.36E-21 4.02E-22
|
|
5.73E-21 1.45E-21 2.04E-22 1.50E-22 2.72E-21 2.51E-20 2.59E-22 1.02E-22
|
|
9.52E-22 1.34E-21 1.24E-21 1.30E-21 5.13E-21 4.88E-21 8.26E-21 1.16E-20
|
|
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 t201o_DS3_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.22032 Average Vxc (hartree)= -0.54618
|
|
Magnetization (Bohr magneton)= 5.97668759E-09
|
|
Total spin up = 2.40000000E+01 Total spin down = 2.40000000E+01
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 32, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-4.53489 -4.53489 -2.97621 -2.97621 -2.95389 -2.95389 -2.86708 -2.86708
|
|
-0.71306 -0.71306 -0.28478 -0.28478 -0.26663 -0.26663 -0.18623 -0.18623
|
|
-0.13336 -0.13336 -0.00330 -0.00330 0.20691 0.20691 0.21742 0.21742
|
|
0.22322 0.22322 0.68559 0.68559 0.85692 0.85692 0.94399 0.94399
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 0.99993 0.99993 0.79437 0.79437
|
|
0.20570 0.20570 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 32, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-4.53489 -4.53489 -2.97621 -2.97621 -2.95389 -2.95389 -2.86708 -2.86708
|
|
-0.71306 -0.71306 -0.28478 -0.28478 -0.26663 -0.26663 -0.18623 -0.18623
|
|
-0.13336 -0.13336 -0.00330 -0.00330 0.20691 0.20691 0.21742 0.21742
|
|
0.22322 0.22322 0.68559 0.68559 0.85692 0.85692 0.94399 0.94399
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 0.99993 0.99993 0.79437 0.79437
|
|
0.20570 0.20570 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 1.5027E+00 at reduced coord. 0.0000 0.0000 0.5000
|
|
)Next maximum= 1.5027E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
) Minimum= 5.9713E-03 at reduced coord. 0.8125 0.6875 0.3438
|
|
)Next minimum= 5.9713E-03 at reduced coord. 0.6875 0.8125 0.3438
|
|
Integrated= 4.8001E+01
|
|
Spin up density [el/Bohr^3]
|
|
) Maximum= 7.5136E-01 at reduced coord. 0.0000 0.0000 0.5000
|
|
)Next maximum= 7.5136E-01 at reduced coord. 0.0000 0.0000 0.0000
|
|
) Minimum= 2.9857E-03 at reduced coord. 0.8125 0.6875 0.3438
|
|
)Next minimum= 2.9857E-03 at reduced coord. 0.6875 0.8125 0.3438
|
|
Integrated= 2.4000E+01
|
|
Spin down density [el/Bohr^3]
|
|
) Maximum= 7.5136E-01 at reduced coord. 0.0000 0.0000 0.5000
|
|
)Next maximum= 7.5136E-01 at reduced coord. 0.0000 0.0000 0.0000
|
|
) Minimum= 2.9857E-03 at reduced coord. 0.1875 0.1875 0.1563
|
|
)Next minimum= 2.9857E-03 at reduced coord. 0.3125 0.1875 0.1563
|
|
Integrated= 2.4000E+01
|
|
Magnetization (spin up - spin down) [el/Bohr^3]
|
|
) Maximum= 0.0000E+00 at reduced coord. 0.9375 0.9375 0.9688
|
|
)Next maximum= 0.0000E+00 at reduced coord. 0.8750 0.9375 0.9688
|
|
) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next minimum= 0.0000E+00 at reduced coord. 0.0625 0.0000 0.0000
|
|
Integrated= 0.0000E+00
|
|
Relative magnetization (=zeta, between -1 and 1)
|
|
) Maximum= 0.0000E+00 at reduced coord. 0.9375 0.9375 0.9688
|
|
)Next maximum= 0.0000E+00 at reduced coord. 0.8750 0.9375 0.9688
|
|
) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next minimum= 0.0000E+00 at reduced coord. 0.0625 0.0000 0.0000
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 3, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 4.71638829326494E+01
|
|
hartree : 3.89274810652090E+01
|
|
xc : -2.94448222328925E+01
|
|
Ewald energy : -2.38122809319194E+02
|
|
psp_core : 2.14477051759375E+01
|
|
local_psp : -1.20759976650077E+02
|
|
spherical_terms : -7.21823251140897E+01
|
|
internal : -3.52970864142457E+02
|
|
'-kT*entropy' : -8.05605750850167E-03
|
|
total_energy : -3.52978920199966E+02
|
|
total_energy_eV : -9.60504489204958E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 3, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -5.79756656195017E+01
|
|
Ewald energy : -2.38122809319194E+02
|
|
psp_core : 2.14477051759375E+01
|
|
xc_dc : -2.97463472918520E+01
|
|
spherical_terms : -4.85737471092990E+01
|
|
internal : -3.52970864163909E+02
|
|
'-kT*entropy' : -8.05605750850167E-03
|
|
total_energy_dc : -3.52978920221418E+02
|
|
total_energy_dc_eV : -9.60504489263331E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.26668743E-01 sigma(3 2)= 3.73112599E-03
|
|
sigma(2 2)= 1.26668743E-01 sigma(3 1)= 3.73112599E-03
|
|
sigma(3 3)= 1.26668743E-01 sigma(2 1)= -3.73112599E-03
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.7267E+03 GPa]
|
|
- sigma(1 1)= 3.72672245E+03 sigma(3 2)= 1.09773498E+02
|
|
- sigma(2 2)= 3.72672245E+03 sigma(3 1)= 1.09773498E+02
|
|
- sigma(3 3)= 3.72672245E+03 sigma(2 1)= -1.09773498E+02
|
|
|
|
================================================================================
|
|
== DATASET 4 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 4, }
|
|
dimensions: {natom: 4, nkpt: 1, mband: 32, nsppol: 2, nspinor: 1, nspden: 2, mpw: 96, }
|
|
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 32 bands with npw= 96 for ikpt= 1 by node 0
|
|
P newkpt: treating 32 bands with npw= 96 for ikpt= 1 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 96.000 96.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 17, nstep: 22, nline: 8, wfoptalg: 114, }
|
|
tolerances: {tolwfr: 1.00E-20, tolvrs: 1.00E-15, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2 magn
|
|
ETOT 1 -359.62885088632 -3.60E+02 4.19E-14 6.74E+01 0.000
|
|
ETOT 2 -353.60034940244 6.03E+00 8.31E-13 1.98E+01 0.000
|
|
ETOT 3 -353.04247204571 5.58E-01 1.83E-07 1.10E+01 0.000
|
|
ETOT 4 -352.99748700303 4.50E-02 3.38E-08 2.30E+00 0.000
|
|
ETOT 5 -352.98072439440 1.68E-02 1.66E-09 6.76E-01 0.000
|
|
ETOT 6 -352.97735006027 3.37E-03 9.55E-10 6.70E-02 0.000
|
|
ETOT 7 -352.97897182989 -1.62E-03 3.88E-11 7.34E-02 0.000
|
|
ETOT 8 -352.97862330915 3.49E-04 1.53E-10 3.40E-02 0.000
|
|
ETOT 9 -352.97886206137 -2.39E-04 4.98E-10 1.38E-02 0.000
|
|
ETOT 10 -352.97893526420 -7.32E-05 1.49E-10 4.62E-03 0.001
|
|
ETOT 11 -352.97892212444 1.31E-05 5.40E-13 4.22E-04 0.008
|
|
ETOT 12 -352.97892272654 -6.02E-07 5.16E-14 5.40E-04 0.011
|
|
ETOT 13 -352.97892021330 2.51E-06 8.12E-13 3.87E-07 0.000
|
|
ETOT 14 -352.97892022114 -7.84E-09 9.50E-17 3.78E-08 0.000
|
|
ETOT 15 -352.97892022142 -2.85E-10 3.93E-16 4.13E-09 0.000
|
|
ETOT 16 -352.97892022141 1.27E-11 4.56E-17 3.61E-10 0.000
|
|
ETOT 17 -352.97892022143 -1.71E-11 8.26E-18 4.22E-10 0.000
|
|
ETOT 18 -352.97892022141 2.17E-11 4.05E-17 2.13E-10 0.000
|
|
ETOT 19 -352.97892022142 -1.64E-11 1.07E-17 2.59E-11 0.000
|
|
ETOT 20 -352.97892022142 3.30E-12 4.97E-19 4.57E-12 0.000
|
|
ETOT 21 -352.97892022142 2.16E-12 2.86E-19 3.99E-13 0.000
|
|
ETOT 22 -352.97892022142 -9.09E-13 6.65E-21 3.34E-13 0.000
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.26668742E-01 sigma(3 2)= 3.73112576E-03
|
|
sigma(2 2)= 1.26668742E-01 sigma(3 1)= 3.73112576E-03
|
|
sigma(3 3)= 1.26668742E-01 sigma(2 1)= -3.73112576E-03
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 22 was not enough SCF cycles to converge;
|
|
density residual= 3.342E-13 exceeds tolvrs= 1.000E-15
|
|
|
|
|
|
--- !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: -9.095E-13, res2: 3.342E-13, residm: 6.654E-21, diffor: null, }
|
|
etotal : -3.52978920E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.20320779E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.26668742E-01, -3.73112576E-03, 3.73112576E-03, ]
|
|
- [ -3.73112576E-03, 1.26668742E-01, 3.73112576E-03, ]
|
|
- [ 3.73112576E-03, 3.73112576E-03, 1.26668742E-01, ]
|
|
pressure_GPa: -3.7267E+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 8.796844 8.796844 17.593689 -0.000000
|
|
2 2.30000 8.796844 8.796844 17.593689 -0.000000
|
|
3 1.21105 1.205665 1.205666 2.411331 -0.000000
|
|
4 1.21105 1.205665 1.205666 2.411331 -0.000000
|
|
---------------------------------------------------------------------
|
|
Sum: 20.005020 20.005020 40.010040 -0.000001
|
|
Total magnetization (from the atomic spheres): -0.000001
|
|
Total magnetization (exact up - dn): -0.000002
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 18.611212289431322
|
|
Compensation charge over fine fft grid = 18.612014759392583
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
-3.80017 -1.30086 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00085 0.00085 0.00000 0.00085 ...
|
|
-1.30086 -0.65684 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00051 0.00051 0.00000 0.00051 ...
|
|
0.00000 0.00000 -3.45493 0.00065 -0.00065 -0.79952 0.00029 -0.00029 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00065 -3.45493 0.00065 0.00029 -0.79952 0.00029 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00065 0.00065 -3.45493 -0.00029 0.00029 -0.79952 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.79952 0.00029 -0.00029 -0.38210 0.00021 -0.00021 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00029 -0.79952 0.00029 0.00021 -0.38210 0.00021 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00029 0.00029 -0.79952 -0.00021 0.00021 -0.38210 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00085 -0.00051 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.37513 0.00066 0.00042 0.00066 ...
|
|
0.00085 0.00051 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00066 -1.37513 0.00021 -0.00066 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00042 0.00021 -1.37486 0.00021 ...
|
|
0.00085 0.00051 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00066 -0.00066 0.00021 -1.37513 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
-3.80017 -1.30086 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00085 0.00085 0.00000 0.00085 ...
|
|
-1.30086 -0.65684 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00051 0.00051 0.00000 0.00051 ...
|
|
0.00000 0.00000 -3.45493 0.00065 -0.00065 -0.79952 0.00029 -0.00029 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00065 -3.45493 0.00065 0.00029 -0.79952 0.00029 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00065 0.00065 -3.45493 -0.00029 0.00029 -0.79952 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.79952 0.00029 -0.00029 -0.38210 0.00021 -0.00021 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00029 -0.79952 0.00029 0.00021 -0.38210 0.00021 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00029 0.00029 -0.79952 -0.00021 0.00021 -0.38210 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00085 -0.00051 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.37513 0.00066 0.00042 0.00066 ...
|
|
0.00085 0.00051 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00066 -1.37513 0.00021 -0.00066 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00042 0.00021 -1.37486 0.00021 ...
|
|
0.00085 0.00051 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00066 -0.00066 0.00021 -1.37513 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 1
|
|
0.70135 1.18601 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00016 0.00000 0.00016 ...
|
|
1.18601 2.00266 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 0.00024 0.00000 0.00024 ...
|
|
0.00000 0.00000 -0.46425 -0.00056 0.00056 -0.57809 -0.00077 0.00077 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00056 -0.46425 -0.00056 -0.00077 -0.57809 -0.00077 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00056 -0.00056 -0.46425 0.00077 -0.00077 -0.57809 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.57809 -0.00077 0.00077 -0.69496 -0.00107 0.00107 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00077 -0.57809 -0.00077 -0.00107 -0.69496 -0.00107 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00077 -0.00077 -0.57809 0.00107 -0.00107 -0.69496 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00016 -0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02615 -0.00007 -0.00008 -0.00007 ...
|
|
0.00016 0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.02615 -0.00004 0.00007 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00004 -0.02630 -0.00004 ...
|
|
0.00016 0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00007 -0.00004 -0.02615 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 2
|
|
0.70135 1.18601 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00016 0.00000 0.00016 ...
|
|
1.18601 2.00266 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 0.00024 0.00000 0.00024 ...
|
|
0.00000 0.00000 -0.46425 -0.00056 0.00056 -0.57809 -0.00077 0.00077 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00056 -0.46425 -0.00056 -0.00077 -0.57809 -0.00077 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00056 -0.00056 -0.46425 0.00077 -0.00077 -0.57809 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.57809 -0.00077 0.00077 -0.69496 -0.00107 0.00107 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00077 -0.57809 -0.00077 -0.00107 -0.69496 -0.00107 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00077 -0.00077 -0.57809 0.00107 -0.00107 -0.69496 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00016 -0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02615 -0.00007 -0.00008 -0.00007 ...
|
|
0.00016 0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.02615 -0.00004 0.00007 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00004 -0.02630 -0.00004 ...
|
|
0.00016 0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00007 -0.00004 -0.02615 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
0.77225 0.23311 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02408 0.02408 0.00000 0.02408 ...
|
|
0.23311 0.11864 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03754 -0.03754 0.00000 -0.03754 ...
|
|
0.00000 0.00000 0.57216 -0.00879 0.00879 0.50747 0.00460 -0.00460 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00879 0.57216 -0.00879 0.00460 0.50747 0.00460 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00879 -0.00879 0.57216 -0.00460 0.00460 0.50747 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.50747 0.00460 -0.00460 0.47490 0.01370 -0.01370 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00460 0.50747 0.00460 0.01370 0.47490 0.01370 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00460 0.00460 0.50747 -0.01370 0.01370 0.47490 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.02408 0.03754 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.64182 0.00443 -0.01522 0.00443 ...
|
|
0.02408 -0.03754 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00443 0.64182 -0.00761 -0.00443 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01522 -0.00761 0.68129 -0.00761 ...
|
|
0.02408 -0.03754 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00443 -0.00443 -0.00761 0.64182 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.77225 0.23311 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02408 0.02408 0.00000 0.02408 ...
|
|
0.23311 0.11864 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03754 -0.03754 0.00000 -0.03754 ...
|
|
0.00000 0.00000 0.57216 -0.00879 0.00879 0.50747 0.00460 -0.00460 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00879 0.57216 -0.00879 0.00460 0.50747 0.00460 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00879 -0.00879 0.57216 -0.00460 0.00460 0.50747 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.50747 0.00460 -0.00460 0.47490 0.01370 -0.01370 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00460 0.50747 0.00460 0.01370 0.47490 0.01370 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00460 0.00460 0.50747 -0.01370 0.01370 0.47490 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.02408 0.03754 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.64182 0.00443 -0.01522 0.00443 ...
|
|
0.02408 -0.03754 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00443 0.64182 -0.00761 -0.00443 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01522 -0.00761 0.68129 -0.00761 ...
|
|
0.02408 -0.03754 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00443 -0.00443 -0.00761 0.64182 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 1
|
|
2.48495 -0.62203 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.07868 0.07868 0.00000 0.07868 ...
|
|
-0.62203 0.17018 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.02317 -0.02317 0.00000 -0.02317 ...
|
|
-0.00000 0.00000 4.16501 -0.31511 0.31511 -2.28885 0.15456 -0.15456 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 -0.00000 -0.31511 4.16501 -0.31511 0.15456 -2.28885 0.15456 0.00000 0.00000 -0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.31511 -0.31511 4.16501 -0.15456 0.15456 -2.28885 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -2.28885 0.15456 -0.15456 1.26422 -0.07479 0.07479 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.15456 -2.28885 0.15456 -0.07479 1.26422 -0.07479 -0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.15456 0.15456 -2.28885 0.07479 -0.07479 1.26422 -0.00000 -0.00000 0.00000 0.00000 ...
|
|
-0.07868 0.02317 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.12059 0.03291 -0.13513 0.03291 ...
|
|
0.07868 -0.02317 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.03291 0.12059 -0.06756 -0.03291 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.13513 -0.06756 0.73140 -0.06756 ...
|
|
0.07868 -0.02317 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.03291 -0.03291 -0.06756 0.12059 ...
|
|
... only 12 components have been written...
|
|
Atom # 4 - Spin component 2
|
|
2.48495 -0.62203 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.07868 0.07868 0.00000 0.07868 ...
|
|
-0.62203 0.17018 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.02317 -0.02317 0.00000 -0.02317 ...
|
|
0.00000 -0.00000 4.16501 -0.31511 0.31511 -2.28885 0.15456 -0.15456 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 -0.31511 4.16501 -0.31511 0.15456 -2.28885 0.15456 -0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 -0.00000 0.31511 -0.31511 4.16501 -0.15456 0.15456 -2.28885 -0.00000 -0.00000 0.00000 0.00000 ...
|
|
-0.00000 0.00000 -2.28885 0.15456 -0.15456 1.26422 -0.07479 0.07479 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.15456 -2.28885 0.15456 -0.07479 1.26422 -0.07479 0.00000 0.00000 -0.00000 0.00000 ...
|
|
-0.00000 0.00000 -0.15456 0.15456 -2.28885 0.07479 -0.07479 1.26422 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
-0.07868 0.02317 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.12059 0.03291 -0.13513 0.03291 ...
|
|
0.07868 -0.02317 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.03291 0.12059 -0.06756 -0.03291 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.13513 -0.06756 0.73140 -0.06756 ...
|
|
0.07868 -0.02317 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.03291 -0.03291 -0.06756 0.12059 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 38.305E-21; max= 54.435E-20
|
|
0.5000 0.5000 0.5000 1 5.44354E-19 kpt; spin; max resid(k); each band:
|
|
3.08E-21 4.51E-21 1.33E-22 1.40E-22 1.53E-22 4.43E-23 8.00E-22 4.51E-22
|
|
7.53E-22 8.60E-22 1.30E-21 5.68E-21 3.00E-23 4.93E-22 2.29E-21 5.28E-22
|
|
8.75E-23 1.87E-22 9.93E-24 3.32E-23 2.93E-21 2.21E-21 6.43E-23 1.23E-23
|
|
1.94E-20 3.23E-20 5.64E-20 5.19E-20 1.24E-19 4.22E-19 5.44E-19 1.48E-19
|
|
0.5000 0.5000 0.5000 2 3.76947E-19 kpt; spin; max resid(k); each band:
|
|
3.42E-21 4.34E-21 2.26E-22 1.51E-22 6.98E-23 1.11E-22 4.36E-22 9.75E-22
|
|
4.99E-22 1.65E-21 6.79E-22 1.80E-21 7.93E-23 6.72E-23 1.06E-21 3.14E-22
|
|
6.38E-23 3.47E-23 5.56E-24 1.85E-23 3.97E-21 3.21E-21 6.37E-24 2.05E-24
|
|
2.51E-20 2.20E-20 4.29E-20 5.14E-20 9.75E-20 2.28E-19 1.60E-19 3.77E-19
|
|
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 t201o_DS4_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.22032 Average Vxc (hartree)= -0.54618
|
|
Magnetization (Bohr magneton)= 1.77020742E-06
|
|
Total spin up = 2.39999991E+01 Total spin down = 2.40000009E+01
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 32, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-4.53489 -4.53489 -2.97621 -2.97621 -2.95389 -2.95389 -2.86708 -2.86708
|
|
-0.71306 -0.71306 -0.28478 -0.28478 -0.26663 -0.26663 -0.18623 -0.18623
|
|
-0.13336 -0.13336 -0.00330 -0.00330 0.20691 0.20691 0.21742 0.21742
|
|
0.22322 0.22322 0.68559 0.68559 0.85692 0.85692 0.94399 0.94399
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 0.99993 0.99993 0.79437 0.79437
|
|
0.20570 0.20570 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 32, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-4.53489 -4.53489 -2.97621 -2.97621 -2.95389 -2.95389 -2.86708 -2.86708
|
|
-0.71306 -0.71306 -0.28478 -0.28478 -0.26663 -0.26663 -0.18623 -0.18623
|
|
-0.13336 -0.13336 -0.00330 -0.00330 0.20691 0.20691 0.21742 0.21742
|
|
0.22322 0.22322 0.68559 0.68559 0.85692 0.85692 0.94399 0.94399
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 0.99993 0.99993 0.79437 0.79437
|
|
0.20570 0.20570 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 1.5027E+00 at reduced coord. 0.0000 0.0000 0.5000
|
|
)Next maximum= 1.5027E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
) Minimum= 5.9713E-03 at reduced coord. 0.8125 0.6875 0.3438
|
|
)Next minimum= 5.9713E-03 at reduced coord. 0.6875 0.8125 0.3438
|
|
Integrated= 4.8001E+01
|
|
Spin up density [el/Bohr^3]
|
|
) Maximum= 7.5136E-01 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 7.5136E-01 at reduced coord. 0.0000 0.0000 0.5000
|
|
) Minimum= 2.9857E-03 at reduced coord. 0.8125 0.6875 0.3438
|
|
)Next minimum= 2.9857E-03 at reduced coord. 0.6875 0.8125 0.3438
|
|
Integrated= 2.4000E+01
|
|
Spin down density [el/Bohr^3]
|
|
) Maximum= 7.5136E-01 at reduced coord. 0.0000 0.0000 0.5000
|
|
)Next maximum= 7.5136E-01 at reduced coord. 0.0000 0.0000 0.0000
|
|
) Minimum= 2.9857E-03 at reduced coord. 0.1875 0.1875 0.1563
|
|
)Next minimum= 2.9857E-03 at reduced coord. 0.3125 0.1875 0.1563
|
|
Integrated= 2.4000E+01
|
|
Magnetization (spin up - spin down) [el/Bohr^3]
|
|
) Maximum= 0.0000E+00 at reduced coord. 0.9375 0.9375 0.9688
|
|
)Next maximum= 0.0000E+00 at reduced coord. 0.8750 0.9375 0.9688
|
|
) Minimum= -4.2725E-08 at reduced coord. 0.4375 0.4375 0.2500
|
|
)Next minimum= -4.2725E-08 at reduced coord. 0.6250 0.4375 0.2500
|
|
Integrated= -1.2772E-06
|
|
Relative magnetization (=zeta, between -1 and 1)
|
|
) Maximum= 0.0000E+00 at reduced coord. 0.9375 0.9375 0.9688
|
|
)Next maximum= 0.0000E+00 at reduced coord. 0.8750 0.9375 0.9688
|
|
) Minimum= -3.3194E-07 at reduced coord. 0.6875 0.6875 0.3750
|
|
)Next minimum= -3.3194E-07 at reduced coord. 0.8750 0.6875 0.3750
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 4, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 4.71638830240288E+01
|
|
hartree : 3.89274812571888E+01
|
|
xc : -2.94448222619475E+01
|
|
Ewald energy : -2.38122809319194E+02
|
|
psp_core : 2.14477051759375E+01
|
|
local_psp : -1.20759976890124E+02
|
|
spherical_terms : -7.21823250811597E+01
|
|
internal : -3.52970864095270E+02
|
|
'-kT*entropy' : -8.05605691366594E-03
|
|
total_energy : -3.52978920152184E+02
|
|
total_energy_eV : -9.60504489074937E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 4, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -5.79756654773083E+01
|
|
Ewald energy : -2.38122809319194E+02
|
|
psp_core : 2.14477051759375E+01
|
|
xc_dc : -2.97463474745110E+01
|
|
spherical_terms : -4.85737470694285E+01
|
|
internal : -3.52970864164504E+02
|
|
'-kT*entropy' : -8.05605691366594E-03
|
|
total_energy_dc : -3.52978920221418E+02
|
|
total_energy_dc_eV : -9.60504489263332E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.26668742E-01 sigma(3 2)= 3.73112576E-03
|
|
sigma(2 2)= 1.26668742E-01 sigma(3 1)= 3.73112576E-03
|
|
sigma(3 3)= 1.26668742E-01 sigma(2 1)= -3.73112576E-03
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.7267E+03 GPa]
|
|
- sigma(1 1)= 3.72672243E+03 sigma(3 2)= 1.09773491E+02
|
|
- sigma(2 2)= 3.72672243E+03 sigma(3 1)= 1.09773491E+02
|
|
- sigma(3 3)= 3.72672243E+03 sigma(2 1)= -1.09773491E+02
|
|
|
|
== 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
|
|
bandpp 8
|
|
chksymbreak 0
|
|
ecut 4.00000000E+00 Hartree
|
|
etotal1 -3.5297892022E+02
|
|
etotal2 -3.5297892022E+02
|
|
etotal3 -3.5297892022E+02
|
|
etotal4 -3.5297892022E+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 -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
|
|
- fftalg 512
|
|
istwfk 1
|
|
ixc 7
|
|
jdtset 1 2 3 4
|
|
kpt 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kptrlatt 1 0 0 0 1 0 0 0 1
|
|
kptrlen 5.60028571E+00
|
|
P mkmem 1
|
|
natom 4
|
|
nband 32
|
|
nbdbuf1 0
|
|
nbdbuf2 4
|
|
nbdbuf3 3
|
|
nbdbuf4 -101
|
|
ndtset 4
|
|
ngfft 12 12 24
|
|
ngfftdg 16 16 32
|
|
nkpt 1
|
|
nline1 4
|
|
nline2 4
|
|
nline3 4
|
|
nline4 8
|
|
nblock_lobpcg 4
|
|
nspden 2
|
|
nsppol 2
|
|
nstep1 29
|
|
nstep2 29
|
|
nstep3 29
|
|
nstep4 22
|
|
nsym 24
|
|
ntypat 2
|
|
occ1 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.999925 0.999925 0.794371 0.794371
|
|
0.205704 0.205704 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.999925 0.999925 0.794371 0.794371
|
|
0.205704 0.205704 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ2 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.999925 0.999925 0.794371 0.794371
|
|
0.205704 0.205704 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.999925 0.999925 0.794371 0.794371
|
|
0.205704 0.205704 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ3 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.999925 0.999925 0.794371 0.794371
|
|
0.205704 0.205704 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.999925 0.999925 0.794371 0.794371
|
|
0.205704 0.205704 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ4 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.999925 0.999925 0.794370 0.794370
|
|
0.205704 0.205704 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.999925 0.999925 0.794371 0.794371
|
|
0.205704 0.205704 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occopt 7
|
|
pawecutdg 8.00000000E+00 Hartree
|
|
prtvol 5
|
|
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 1.2666874276E-01 1.2666874276E-01 1.2666874276E-01
|
|
3.7311259855E-03 3.7311259855E-03 -3.7311259855E-03
|
|
strten2 1.2666874276E-01 1.2666874276E-01 1.2666874276E-01
|
|
3.7311259856E-03 3.7311259856E-03 -3.7311259856E-03
|
|
strten3 1.2666874276E-01 1.2666874276E-01 1.2666874276E-01
|
|
3.7311259856E-03 3.7311259856E-03 -3.7311259856E-03
|
|
strten4 1.2666874194E-01 1.2666874194E-01 1.2666874194E-01
|
|
3.7311257586E-03 3.7311257586E-03 -3.7311257586E-03
|
|
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
|
|
tolvrs 1.00000000E-15
|
|
tolwfr 1.00000000E-20
|
|
tsmear 5.00000000E-03 Hartree
|
|
typat 1 1 2 2
|
|
useylm 1
|
|
wfoptalg 114
|
|
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] 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
|
|
-
|
|
- [2] 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,
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- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
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- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
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- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
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- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
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- 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.
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|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
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|
-
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- [3] ABINIT: Overview, and focus on selected capabilities
|
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- J. Chem. Phys. 152, 124102 (2020).
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|
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
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- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
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- G.Brunin, D.Caliste, M.Cote,
|
|
- 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
|
|
-
|
|
- [4] 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
|
|
-
|
|
- And optionally:
|
|
-
|
|
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
|
|
- Computer Phys. Comm. 180, 2582-2615 (2009).
|
|
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
|
|
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
|
|
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
|
|
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
|
|
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
|
|
- Comment: the third 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/ABINIT_CPC_v10.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
|
|
-
|
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- Proc. 0 individual time (sec): cpu= 8.0 wall= 8.0
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================================================================================
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Calculation completed.
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.Delivered 5 WARNINGs and 17 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 8.0 wall= 8.0
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