mirror of https://github.com/abinit/abinit.git
4346 lines
265 KiB
Plaintext
4346 lines
265 KiB
Plaintext
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.Version 9.1.1 of ABINIT
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.(MPI version, prepared for a x86_64_linux_gnu7.5 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 : Wed 25 Mar 2020.
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- ( at 12h18 )
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- input file -> tpaw2_1.in
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- output file -> tpaw2_1.abo
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- root for input files -> tpaw2_1.i
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- root for output files -> tpaw2_1.o
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- inpspheads : Reading pseudopotential header in XML form from Ni.GGA-PBE-paw.rso.xml
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DATASET 1 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 1.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
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lnmax = 6 mgfft = 12 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 2 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 1
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occopt = 7 xclevel = 2
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- mband = 14 mffmem = 1 mkmem = 28
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mpw = 84 nfft = 1728 nkpt = 28
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 30 nfftf = 27000
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================================================================================
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P This job should need less than 17.693 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.007 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
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================================================================================
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DATASET 2 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 2.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
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lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 2 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 1
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occopt = 7 xclevel = 2
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- mband = 14 mffmem = 1 mkmem = 28
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mpw = 118 nfft = 3375 nkpt = 28
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 30 nfftf = 27000
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================================================================================
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P This job should need less than 18.623 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.414 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
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================================================================================
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DATASET 3 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 3.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
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lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 2 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 1
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occopt = 7 xclevel = 2
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- mband = 14 mffmem = 1 mkmem = 28
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mpw = 153 nfft = 4096 nkpt = 28
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 30 nfftf = 27000
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================================================================================
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P This job should need less than 19.315 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.832 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
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================================================================================
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DATASET 4 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 4.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
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lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 2 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 1
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occopt = 7 xclevel = 2
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- mband = 14 mffmem = 1 mkmem = 28
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mpw = 190 nfft = 4096 nkpt = 28
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 30 nfftf = 27000
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================================================================================
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P This job should need less than 19.841 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 2.275 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
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================================================================================
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DATASET 5 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 5.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
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lnmax = 6 mgfft = 18 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 2 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 1
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occopt = 7 xclevel = 2
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- mband = 14 mffmem = 1 mkmem = 28
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mpw = 232 nfft = 5832 nkpt = 28
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 30 nfftf = 27000
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================================================================================
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P This job should need less than 20.908 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 2.777 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
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================================================================================
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DATASET 6 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 6.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
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lnmax = 6 mgfft = 18 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 2 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 1
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occopt = 7 xclevel = 2
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- mband = 14 mffmem = 1 mkmem = 28
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mpw = 279 nfft = 5832 nkpt = 28
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 30 nfftf = 27000
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================================================================================
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P This job should need less than 21.576 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 3.340 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
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================================================================================
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DATASET 7 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 7.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
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lnmax = 6 mgfft = 20 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 2 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 1
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occopt = 7 xclevel = 2
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- mband = 14 mffmem = 1 mkmem = 28
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mpw = 320 nfft = 8000 nkpt = 28
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 30 nfftf = 27000
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================================================================================
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P This job should need less than 22.745 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 3.830 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
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================================================================================
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DATASET 8 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 8.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
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lnmax = 6 mgfft = 20 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 2 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 1
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occopt = 7 xclevel = 2
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- mband = 14 mffmem = 1 mkmem = 28
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mpw = 370 nfft = 8000 nkpt = 28
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 30 nfftf = 27000
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================================================================================
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P This job should need less than 23.456 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 4.428 Mbytes ; DEN or POT disk file : 0.414 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 =312 , 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 = 4
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-
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-outvars: echo values of preprocessed input variables --------
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acell 6.6518359878E+00 6.6518359878E+00 6.6518359878E+00 Bohr
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amu 5.86900000E+01
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ecut1 8.00000000E+00 Hartree
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ecut2 1.00000000E+01 Hartree
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ecut3 1.20000000E+01 Hartree
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ecut4 1.40000000E+01 Hartree
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ecut5 1.60000000E+01 Hartree
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ecut6 1.80000000E+01 Hartree
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ecut7 2.00000000E+01 Hartree
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ecut8 2.20000000E+01 Hartree
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- fftalg 312
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getwfk -1
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ixc -101130
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jdtset 1 2 3 4 5 6 7 8
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kpt -8.33333333E-02 -1.66666667E-01 0.00000000E+00
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-8.33333333E-02 -3.33333333E-01 0.00000000E+00
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-1.66666667E-01 -2.50000000E-01 0.00000000E+00
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-8.33333333E-02 -2.50000000E-01 8.33333333E-02
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-8.33333333E-02 5.00000000E-01 0.00000000E+00
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-1.66666667E-01 -4.16666667E-01 0.00000000E+00
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-8.33333333E-02 -4.16666667E-01 8.33333333E-02
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-2.50000000E-01 -3.33333333E-01 0.00000000E+00
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-1.66666667E-01 -3.33333333E-01 8.33333333E-02
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-8.33333333E-02 -3.33333333E-01 1.66666667E-01
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-8.33333333E-02 3.33333333E-01 0.00000000E+00
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-1.66666667E-01 4.16666667E-01 0.00000000E+00
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-2.50000000E-01 5.00000000E-01 0.00000000E+00
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-1.66666667E-01 5.00000000E-01 8.33333333E-02
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-3.33333333E-01 -4.16666667E-01 0.00000000E+00
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-2.50000000E-01 -4.16666667E-01 8.33333333E-02
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-1.66666667E-01 -4.16666667E-01 1.66666667E-01
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-8.33333333E-02 -4.16666667E-01 2.50000000E-01
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-8.33333333E-02 1.66666667E-01 0.00000000E+00
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-1.66666667E-01 2.50000000E-01 0.00000000E+00
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-2.50000000E-01 3.33333333E-01 0.00000000E+00
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-3.33333333E-01 4.16666667E-01 0.00000000E+00
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-4.16666667E-01 5.00000000E-01 0.00000000E+00
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-3.33333333E-01 5.00000000E-01 8.33333333E-02
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-2.50000000E-01 5.00000000E-01 1.66666667E-01
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-8.33333333E-02 0.00000000E+00 0.00000000E+00
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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-4.16666667E-01 0.00000000E+00 0.00000000E+00
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kptrlatt 6 -6 6 -6 6 6 -6 -6 6
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kptrlen 3.99110159E+01
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P mkmem 28
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natom 1
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nband 14
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ndtset 8
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ngfft1 12 12 12
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ngfft2 15 15 15
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ngfft3 16 16 16
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ngfft4 16 16 16
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ngfft5 18 18 18
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ngfft6 18 18 18
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ngfft7 20 20 20
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ngfft8 20 20 20
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ngfftdg 30 30 30
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nkpt 28
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nspden 2
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nsppol 2
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nstep 50
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nsym 48
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ntypat 1
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occ 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
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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 0.000000
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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 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
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0.000000 0.000000 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 0.000000
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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 0.000000
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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 0.000000
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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 0.000000
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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 0.000000
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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 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occopt 7
|
|
pawecutdg 4.00000000E+01 Hartree
|
|
prtden 0
|
|
prteig 0
|
|
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 225
|
|
spinat 0.0000000000E+00 0.0000000000E+00 4.0000000000E+00
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
|
|
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
|
|
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
|
|
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
|
|
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
|
|
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
|
|
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
|
|
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
|
|
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
|
|
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
|
|
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
|
|
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
|
|
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
|
|
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
|
|
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
|
|
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
|
|
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
|
|
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
|
|
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
|
|
tolvrs 1.00000000E-09
|
|
tsmear 7.50000000E-03 Hartree
|
|
typat 1
|
|
useylm 1
|
|
wtk 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778
|
|
0.05556 0.02778 0.05556 0.05556 0.02778 0.02778
|
|
0.02778 0.05556 0.02778 0.05556 0.05556 0.05556
|
|
0.02778 0.02778 0.02778 0.02778 0.02778 0.05556
|
|
0.05556 0.00926 0.00926 0.00926
|
|
znucl 28.00000
|
|
|
|
================================================================================
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 1.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 2.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 3.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 4.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 5.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 6.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 7.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 8.
|
|
|
|
================================================================================
|
|
== DATASET 1 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: 4 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 1, }
|
|
dimensions: {natom: 1, nkpt: 28, mband: 14, nsppol: 2, nspinor: 1, nspden: 2, mpw: 84, }
|
|
cutoff_energies: {ecut: 8.0, pawecutdg: 40.0, }
|
|
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 7.50000000E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3259180 3.3259180 G(1)= -0.1503344 0.1503344 0.1503344
|
|
R(2)= 3.3259180 0.0000000 3.3259180 G(2)= 0.1503344 -0.1503344 0.1503344
|
|
R(3)= 3.3259180 3.3259180 0.0000000 G(3)= 0.1503344 0.1503344 -0.1503344
|
|
Unit cell volume ucvol= 7.3580817E+01 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 12
|
|
ecut(hartree)= 8.000 => boxcut(ratio)= 2.00375
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 40.000 => boxcut(ratio)= 2.24275
|
|
|
|
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= 50.299449 Hartrees makes boxcut=2
|
|
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is Ni.GGA-PBE-paw.rso.xml
|
|
- pspatm: opening atomic psp file Ni.GGA-PBE-paw.rso.xml
|
|
- pspatm : Reading pseudopotential header in XML form from Ni.GGA-PBE-paw.rso.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
|
|
Spheres core radius: rc_sph= 2.31145012
|
|
1 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 700 , AA= 0.60270E-03 BB= 0.16876E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 2.31145012
|
|
mmax= 700
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 1
|
|
Radial grid used for (t)core density is grid 1
|
|
Radial grid used for Vloc is grid 1
|
|
Radial grid used for pseudo valence density is grid 1
|
|
Mesh size for Vloc has been set to 617 to avoid numerical noise.
|
|
Compensation charge density is not taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
2.06180649E+02 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 79.611 79.563
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 17, nstep: 50, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-09, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2 magn
|
|
ETOT 1 -36.857206756645 -3.69E+01 3.58E+00 5.32E+02 3.652
|
|
ETOT 2 -41.494613856863 -4.64E+00 2.77E-01 4.33E+02 0.000
|
|
ETOT 3 -39.875187081042 1.62E+00 6.27E-02 1.89E+02 0.000
|
|
ETOT 4 -39.323435753431 5.52E-01 9.77E-02 7.05E+00 0.552
|
|
ETOT 5 -39.306388034229 1.70E-02 1.35E-02 1.65E+00 0.289
|
|
ETOT 6 -39.310965414664 -4.58E-03 9.89E-04 3.39E+00 0.358
|
|
ETOT 7 -39.299790128554 1.12E-02 2.16E-03 9.24E-02 0.409
|
|
ETOT 8 -39.300424091804 -6.34E-04 3.01E-04 2.92E-01 0.399
|
|
ETOT 9 -39.299847067209 5.77E-04 1.42E-04 2.77E-02 0.379
|
|
ETOT 10 -39.299835569427 1.15E-05 9.10E-05 2.40E-03 0.366
|
|
ETOT 11 -39.299838376481 -2.81E-06 8.21E-05 3.99E-04 0.352
|
|
ETOT 12 -39.299839430050 -1.05E-06 5.16E-05 4.10E-05 0.341
|
|
ETOT 13 -39.299839375489 5.46E-08 6.24E-05 1.97E-07 0.342
|
|
ETOT 14 -39.299839375961 -4.73E-10 3.75E-05 1.56E-07 0.342
|
|
ETOT 15 -39.299839375754 2.08E-10 4.41E-05 2.49E-08 0.342
|
|
ETOT 16 -39.299839375861 -1.07E-10 2.57E-05 7.47E-09 0.342
|
|
ETOT 17 -39.299839375881 -1.98E-11 2.98E-05 8.81E-11 0.342
|
|
|
|
At SCF step 17 nres2 = 8.81E-11 < tolvrs= 1.00E-09 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.26390500E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.26390500E-02 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.26390500E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3259180, 3.3259180, ]
|
|
- [ 3.3259180, 0.0000000, 3.3259180, ]
|
|
- [ 3.3259180, 3.3259180, 0.0000000, ]
|
|
lattice_lengths: [ 4.70356, 4.70356, 4.70356, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.3580817E+01
|
|
convergence: {deltae: -1.980E-11, res2: 8.808E-11, residm: 2.981E-05, diffor: null, }
|
|
etotal : -3.92998394E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.84242839E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.26390500E-02, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.26390500E-02, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.26390500E-02, ]
|
|
pressure_GPa: -3.7185E+02
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -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 2.31145 4.848244 4.498067 9.346310 0.350177
|
|
---------------------------------------------------------------------
|
|
Sum: 4.848244 4.498067 9.346310 0.350177
|
|
Total magnetization (from the atomic spheres): 0.350177
|
|
Total magnetization (exact up - dn): 0.341825
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 5.317841814957618
|
|
Compensation charge over fine fft grid = 5.317848528226872
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
0.31546 0.04298 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.04298 10.05015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.05124 0.00000 0.00000 0.05626 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.05124 0.00000 0.00000 0.05626 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.05124 0.00000 0.00000 0.05626 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.05626 0.00000 0.00000 6.76259 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.05626 0.00000 0.00000 6.76259 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.05626 0.00000 0.00000 6.76259 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.35220 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.35220 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.35018 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.35220 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.31507 0.04727 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.04727 10.07589 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.05132 0.00000 0.00000 0.05938 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.05132 0.00000 0.00000 0.05938 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.05132 0.00000 0.00000 0.05938 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.05938 0.00000 0.00000 6.80441 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.05938 0.00000 0.00000 6.80441 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.05938 0.00000 0.00000 6.80441 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.34188 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.34188 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.34125 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.34188 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
0.45917 0.00191 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00191 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.34838 0.00000 0.00000 0.00115 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.34838 0.00000 0.00000 0.00115 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.34838 0.00000 0.00000 0.00115 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00115 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00115 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00115 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.76564 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.76564 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.78613 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.76564 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.45928 0.00198 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00198 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.36125 0.00000 0.00000 0.00121 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.36125 0.00000 0.00000 0.00121 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.36125 0.00000 0.00000 0.00121 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00121 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00121 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00121 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.68118 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.68118 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.73651 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.68118 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 43.645E-09; max= 29.813E-06
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -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
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 6.651835987757 6.651835987757 6.651835987757 bohr
|
|
= 3.520000000000 3.520000000000 3.520000000000 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.28424 Average Vxc (hartree)= -0.42909
|
|
Magnetization (Bohr magneton)= 3.41824921E-01
|
|
Total spin up = 5.17091246E+00 Total spin down = 4.82908754E+00
|
|
Eigenvalues (hartree) for nkpt= 28 k points, SPIN UP:
|
|
kpt# 1, nband= 14, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
|
|
0.05548 0.20217 0.21827 0.22747 0.24982 0.25932 1.17069 1.27086
|
|
1.28405 1.37123 1.50836 1.69784 1.70339 1.86424
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues (hartree) for nkpt= 28 k points, SPIN DOWN:
|
|
kpt# 1, nband= 14, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
|
|
0.05640 0.21416 0.23085 0.23988 0.26047 0.27035 1.17235 1.26972
|
|
1.28651 1.37223 1.51140 1.69824 1.70441 1.86331
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 0.99559 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 7.75618401571348E+00
|
|
hartree : 3.64870088451238E+00
|
|
xc : -1.83565393612992E+00
|
|
Ewald energy : -3.44631323032630E+01
|
|
psp_core : 2.80209784833768E+00
|
|
local_psp : -1.44550395605145E+01
|
|
spherical_terms : -2.75145949116023E+00
|
|
internal : -3.92983025425041E+01
|
|
'-kT*entropy' : -1.53803196553757E-03
|
|
total_energy : -3.92998405744696E+01
|
|
total_energy_eV : -1.06940304750870E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 1, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 2.12589524830178E+00
|
|
Ewald energy : -3.44631323032630E+01
|
|
psp_core : 2.80209784833768E+00
|
|
xc_dc : -3.18645290647478E+00
|
|
spherical_terms : -6.57670923081679E+00
|
|
internal : -3.92983013439151E+01
|
|
'-kT*entropy' : -1.53803196553757E-03
|
|
total_energy_dc : -3.92998393758806E+01
|
|
total_energy_dc_eV : -1.06940301489343E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.26390500E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.26390500E-02 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.26390500E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.7185E+02 GPa]
|
|
- sigma(1 1)= 3.71853626E+02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 3.71853626E+02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 3.71853626E+02 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: 4 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 1, nkpt: 28, mband: 14, nsppol: 2, nspinor: 1, nspden: 2, mpw: 118, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: 40.0, }
|
|
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 7.50000000E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3259180 3.3259180 G(1)= -0.1503344 0.1503344 0.1503344
|
|
R(2)= 3.3259180 0.0000000 3.3259180 G(2)= 0.1503344 -0.1503344 0.1503344
|
|
R(3)= 3.3259180 3.3259180 0.0000000 G(3)= 0.1503344 0.1503344 -0.1503344
|
|
Unit cell volume ucvol= 7.3580817E+01 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= 15 15 15
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10156
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 40.000 => boxcut(ratio)= 2.24275
|
|
|
|
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= 50.299449 Hartrees makes boxcut=2
|
|
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is Ni.GGA-PBE-paw.rso.xml
|
|
- pspatm: opening atomic psp file Ni.GGA-PBE-paw.rso.xml
|
|
- pspatm : Reading pseudopotential header in XML form from Ni.GGA-PBE-paw.rso.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
|
|
Spheres core radius: rc_sph= 2.31145012
|
|
1 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 700 , AA= 0.60270E-03 BB= 0.16876E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 2.31145012
|
|
mmax= 700
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 1
|
|
Radial grid used for (t)core density is grid 1
|
|
Radial grid used for Vloc is grid 1
|
|
Radial grid used for pseudo valence density is grid 1
|
|
Mesh size for Vloc has been set to 617 to avoid numerical noise.
|
|
Compensation charge density is not taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file tpaw2_1.o_DS1_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 111.343 111.314
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 17, nstep: 50, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-09, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2 magn
|
|
ETOT 1 -39.525317139735 -3.95E+01 6.20E-03 7.79E+00 0.382
|
|
ETOT 2 -39.542495618633 -1.72E-02 8.94E-05 1.49E+01 0.441
|
|
ETOT 3 -39.502374250174 4.01E-02 5.94E-03 1.83E-01 0.429
|
|
ETOT 4 -39.503073653976 -6.99E-04 5.42E-05 1.89E-02 0.446
|
|
ETOT 5 -39.503124586380 -5.09E-05 3.74E-05 1.86E-02 0.467
|
|
ETOT 6 -39.503101099773 2.35E-05 4.94E-06 1.29E-03 0.465
|
|
ETOT 7 -39.503099859691 1.24E-06 2.15E-06 4.00E-04 0.466
|
|
ETOT 8 -39.503099778234 8.15E-08 8.07E-07 7.42E-06 0.465
|
|
ETOT 9 -39.503099783099 -4.86E-09 6.93E-07 1.17E-06 0.465
|
|
ETOT 10 -39.503099783600 -5.02E-10 2.59E-07 7.95E-08 0.465
|
|
ETOT 11 -39.503099783679 -7.85E-11 2.31E-07 1.49E-09 0.465
|
|
ETOT 12 -39.503099783679 -9.17E-13 8.64E-08 3.81E-11 0.465
|
|
|
|
At SCF step 12 nres2 = 3.81E-11 < tolvrs= 1.00E-09 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.63340693E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.63340693E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 5.63340693E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3259180, 3.3259180, ]
|
|
- [ 3.3259180, 0.0000000, 3.3259180, ]
|
|
- [ 3.3259180, 3.3259180, 0.0000000, ]
|
|
lattice_lengths: [ 4.70356, 4.70356, 4.70356, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.3580817E+01
|
|
convergence: {deltae: -9.166E-13, res2: 3.809E-11, residm: 8.642E-08, diffor: null, }
|
|
etotal : -3.95030998E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.26889786E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 5.63340693E-03, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 5.63340693E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 5.63340693E-03, ]
|
|
pressure_GPa: -1.6574E+02
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -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 2.31145 4.869184 4.385961 9.255145 0.483223
|
|
---------------------------------------------------------------------
|
|
Sum: 4.869184 4.385961 9.255145 0.483223
|
|
Total magnetization (from the atomic spheres): 0.483223
|
|
Total magnetization (exact up - dn): 0.464958
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 5.311257995903835
|
|
Compensation charge over fine fft grid = 5.311264573051127
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
0.32039 0.04635 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.04635 10.14530 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.05282 0.00000 0.00000 0.06349 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.05282 0.00000 0.00000 0.06349 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.05282 0.00000 0.00000 0.06349 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.06349 0.00000 0.00000 6.93550 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.06349 0.00000 0.00000 6.93550 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.06349 0.00000 0.00000 6.93550 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.28916 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.28916 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.28580 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.28916 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.31984 0.05294 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.05294 10.18679 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.05295 0.00000 0.00000 0.06822 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.05295 0.00000 0.00000 0.06822 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.05295 0.00000 0.00000 0.06822 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.06822 0.00000 0.00000 7.00072 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.06822 0.00000 0.00000 7.00072 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.06822 0.00000 0.00000 7.00072 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.27356 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.27356 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.27321 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.27356 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
0.48188 0.00265 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00265 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.41282 0.00000 0.00000 0.00116 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.41282 0.00000 0.00000 0.00116 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.41282 0.00000 0.00000 0.00116 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00116 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00116 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00116 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.81556 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.81556 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.83282 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.81556 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.49130 0.00282 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00282 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.44651 0.00000 0.00000 0.00130 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.44651 0.00000 0.00000 0.00130 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.44651 0.00000 0.00000 0.00130 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00130 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00130 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00130 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.67908 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.67908 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.77254 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.67908 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 25.089E-11; max= 86.424E-09
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -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
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 6.651835987757 6.651835987757 6.651835987757 bohr
|
|
= 3.520000000000 3.520000000000 3.520000000000 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.32689 Average Vxc (hartree)= -0.43399
|
|
Magnetization (Bohr magneton)= 4.64957518E-01
|
|
Total spin up = 5.23247876E+00 Total spin down = 4.76752124E+00
|
|
Eigenvalues (hartree) for nkpt= 28 k points, SPIN UP:
|
|
kpt# 1, nband= 14, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
|
|
0.05782 0.22374 0.24338 0.24486 0.27099 0.28331 1.14053 1.24669
|
|
1.26780 1.36374 1.50630 1.66093 1.66626 1.72706
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues (hartree) for nkpt= 28 k points, SPIN DOWN:
|
|
kpt# 1, nband= 14, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
|
|
0.05749 0.24226 0.26263 0.26397 0.28602 0.29874 1.14143 1.24420
|
|
1.26969 1.36291 1.51001 1.66103 1.66490 1.72699
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 2, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 7.63844434861798E+00
|
|
hartree : 3.67072240133198E+00
|
|
xc : -1.82416029573002E+00
|
|
Ewald energy : -3.44631323032630E+01
|
|
psp_core : 2.80209784833768E+00
|
|
local_psp : -1.45666511616178E+01
|
|
spherical_terms : -2.75908169207165E+00
|
|
internal : -3.95017608543948E+01
|
|
'-kT*entropy' : -1.33987906611309E-03
|
|
total_energy : -3.95031007334609E+01
|
|
total_energy_eV : -1.07493403771845E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 2, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 2.43088473586095E+00
|
|
Ewald energy : -3.44631323032630E+01
|
|
psp_core : 2.80209784833768E+00
|
|
xc_dc : -3.20952758617406E+00
|
|
spherical_terms : -7.06208259937500E+00
|
|
internal : -3.95017599046134E+01
|
|
'-kT*entropy' : -1.33987906611309E-03
|
|
total_energy_dc : -3.95030997836795E+01
|
|
total_energy_dc_eV : -1.07493401187359E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.63340693E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.63340693E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 5.63340693E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.6574E+02 GPa]
|
|
- sigma(1 1)= 1.65740526E+02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.65740526E+02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.65740526E+02 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: 4 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 1, nkpt: 28, mband: 14, nsppol: 2, nspinor: 1, nspden: 2, mpw: 153, }
|
|
cutoff_energies: {ecut: 12.0, pawecutdg: 40.0, }
|
|
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 7.50000000E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3259180 3.3259180 G(1)= -0.1503344 0.1503344 0.1503344
|
|
R(2)= 3.3259180 0.0000000 3.3259180 G(2)= 0.1503344 -0.1503344 0.1503344
|
|
R(3)= 3.3259180 3.3259180 0.0000000 G(3)= 0.1503344 0.1503344 -0.1503344
|
|
Unit cell volume ucvol= 7.3580817E+01 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= 16 16 16
|
|
ecut(hartree)= 12.000 => boxcut(ratio)= 2.18141
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 40.000 => boxcut(ratio)= 2.24275
|
|
|
|
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= 50.299449 Hartrees makes boxcut=2
|
|
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is Ni.GGA-PBE-paw.rso.xml
|
|
- pspatm: opening atomic psp file Ni.GGA-PBE-paw.rso.xml
|
|
- pspatm : Reading pseudopotential header in XML form from Ni.GGA-PBE-paw.rso.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
|
|
Spheres core radius: rc_sph= 2.31145012
|
|
1 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 700 , AA= 0.60270E-03 BB= 0.16876E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 2.31145012
|
|
mmax= 700
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 1
|
|
Radial grid used for (t)core density is grid 1
|
|
Radial grid used for Vloc is grid 1
|
|
Radial grid used for pseudo valence density is grid 1
|
|
Mesh size for Vloc has been set to 617 to avoid numerical noise.
|
|
Compensation charge density is not taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file tpaw2_1.o_DS2_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 145.806 145.789
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 17, nstep: 50, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-09, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2 magn
|
|
ETOT 1 -39.588377873288 -3.96E+01 8.95E-04 2.08E+00 0.471
|
|
ETOT 2 -39.596435126162 -8.06E-03 3.28E-05 5.43E+00 0.561
|
|
ETOT 3 -39.582232420203 1.42E-02 1.91E-03 1.07E-01 0.518
|
|
ETOT 4 -39.582504734512 -2.72E-04 3.59E-05 8.07E-03 0.518
|
|
ETOT 5 -39.582499464792 5.27E-06 4.87E-06 6.37E-04 0.525
|
|
ETOT 6 -39.582503575164 -4.11E-06 4.08E-06 3.16E-04 0.531
|
|
ETOT 7 -39.582503470827 1.04E-07 1.33E-06 7.75E-05 0.531
|
|
ETOT 8 -39.582503361473 1.09E-07 1.35E-06 1.13E-06 0.531
|
|
ETOT 9 -39.582503363262 -1.79E-09 4.55E-07 1.65E-07 0.531
|
|
ETOT 10 -39.582503362922 3.40E-10 5.33E-07 9.98E-10 0.531
|
|
|
|
At SCF step 10 nres2 = 9.98E-10 < tolvrs= 1.00E-09 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.46108354E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.46108354E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.46108354E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 3, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3259180, 3.3259180, ]
|
|
- [ 3.3259180, 0.0000000, 3.3259180, ]
|
|
- [ 3.3259180, 3.3259180, 0.0000000, ]
|
|
lattice_lengths: [ 4.70356, 4.70356, 4.70356, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.3580817E+01
|
|
convergence: {deltae: 3.398E-10, res2: 9.975E-10, residm: 5.332E-07, diffor: null, }
|
|
etotal : -3.95825034E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.45077872E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.46108354E-03, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.46108354E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.46108354E-03, ]
|
|
pressure_GPa: -7.2408E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -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 2.31145 4.884757 4.331634 9.216391 0.553123
|
|
---------------------------------------------------------------------
|
|
Sum: 4.884757 4.331634 9.216391 0.553123
|
|
Total magnetization (from the atomic spheres): 0.553123
|
|
Total magnetization (exact up - dn): 0.531240
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 5.288991569161137
|
|
Compensation charge over fine fft grid = 5.289000854455948
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
0.32318 0.04509 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.04509 10.18193 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.05362 0.00000 0.00000 0.06559 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.05362 0.00000 0.00000 0.06559 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.05362 0.00000 0.00000 0.06559 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.06559 0.00000 0.00000 7.01046 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.06559 0.00000 0.00000 7.01046 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.06559 0.00000 0.00000 7.01046 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.25843 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.25843 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.25491 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.25843 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.32252 0.05416 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.05416 10.23825 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.05379 0.00000 0.00000 0.07180 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.07180 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.07180 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.07180 0.00000 0.00000 7.09306 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.07180 0.00000 0.00000 7.09306 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07180 0.00000 0.00000 7.09306 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.24023 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.24023 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.23981 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.24023 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
0.49575 0.00298 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00298 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.44184 0.00000 0.00000 0.00156 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.44184 0.00000 0.00000 0.00156 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.44184 0.00000 0.00000 0.00156 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00156 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00156 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00156 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.84235 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.84235 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.86241 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.84235 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.50393 0.00317 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00317 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.48254 0.00000 0.00000 0.00174 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.48254 0.00000 0.00000 0.00174 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.48254 0.00000 0.00000 0.00174 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00174 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00174 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00174 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.68214 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.68214 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.78251 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.68214 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 13.208E-10; max= 53.316E-08
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -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
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 6.651835987757 6.651835987757 6.651835987757 bohr
|
|
= 3.520000000000 3.520000000000 3.520000000000 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.34508 Average Vxc (hartree)= -0.43686
|
|
Magnetization (Bohr magneton)= 5.31239224E-01
|
|
Total spin up = 5.26561961E+00 Total spin down = 4.73438039E+00
|
|
Eigenvalues (hartree) for nkpt= 28 k points, SPIN UP:
|
|
kpt# 1, nband= 14, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
|
|
0.05881 0.24322 0.26214 0.26258 0.29009 0.30347 1.12661 1.23592
|
|
1.25642 1.35888 1.50106 1.62598 1.64377 1.65880
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues (hartree) for nkpt= 28 k points, SPIN DOWN:
|
|
kpt# 1, nband= 14, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
|
|
0.05805 0.26476 0.28449 0.28502 0.30829 0.32210 1.12769 1.23321
|
|
1.25855 1.35747 1.50469 1.62784 1.64186 1.65806
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 3, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 7.63304151328303E+00
|
|
hartree : 3.66195882053503E+00
|
|
xc : -1.82685696816923E+00
|
|
Ewald energy : -3.44631323032630E+01
|
|
psp_core : 2.80209784833768E+00
|
|
local_psp : -1.45810079057887E+01
|
|
spherical_terms : -2.80726464158136E+00
|
|
internal : -3.95811636366466E+01
|
|
'-kT*entropy' : -1.33903840515514E-03
|
|
total_energy : -3.95825026750517E+01
|
|
total_energy_eV : -1.07709467443031E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 3, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 2.59790066312689E+00
|
|
Ewald energy : -3.44631323032630E+01
|
|
psp_core : 2.80209784833768E+00
|
|
xc_dc : -3.19871470228350E+00
|
|
spherical_terms : -7.31931583043506E+00
|
|
internal : -3.95811643245169E+01
|
|
'-kT*entropy' : -1.33903840515514E-03
|
|
total_energy_dc : -3.95825033629221E+01
|
|
total_energy_dc_eV : -1.07709469314821E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.46108354E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.46108354E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.46108354E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -7.2408E+01 GPa]
|
|
- sigma(1 1)= 7.24075654E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 7.24075654E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 7.24075654E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 4 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: 4 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 4, }
|
|
dimensions: {natom: 1, nkpt: 28, mband: 14, nsppol: 2, nspinor: 1, nspden: 2, mpw: 190, }
|
|
cutoff_energies: {ecut: 14.0, pawecutdg: 40.0, }
|
|
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 7.50000000E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 3.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3259180 3.3259180 G(1)= -0.1503344 0.1503344 0.1503344
|
|
R(2)= 3.3259180 0.0000000 3.3259180 G(2)= 0.1503344 -0.1503344 0.1503344
|
|
R(3)= 3.3259180 3.3259180 0.0000000 G(3)= 0.1503344 0.1503344 -0.1503344
|
|
Unit cell volume ucvol= 7.3580817E+01 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= 16 16 16
|
|
ecut(hartree)= 14.000 => boxcut(ratio)= 2.01960
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 40.000 => boxcut(ratio)= 2.24275
|
|
|
|
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= 50.299449 Hartrees makes boxcut=2
|
|
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is Ni.GGA-PBE-paw.rso.xml
|
|
- pspatm: opening atomic psp file Ni.GGA-PBE-paw.rso.xml
|
|
- pspatm : Reading pseudopotential header in XML form from Ni.GGA-PBE-paw.rso.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
|
|
Spheres core radius: rc_sph= 2.31145012
|
|
1 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 700 , AA= 0.60270E-03 BB= 0.16876E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 2.31145012
|
|
mmax= 700
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 1
|
|
Radial grid used for (t)core density is grid 1
|
|
Radial grid used for Vloc is grid 1
|
|
Radial grid used for pseudo valence density is grid 1
|
|
Mesh size for Vloc has been set to 617 to avoid numerical noise.
|
|
Compensation charge density is not taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file tpaw2_1.o_DS3_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 184.148 184.112
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 17, nstep: 50, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-09, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2 magn
|
|
ETOT 1 -39.613922664743 -3.96E+01 5.01E-04 5.32E-01 0.524
|
|
ETOT 2 -39.616724223442 -2.80E-03 3.14E-05 1.66E+00 0.589
|
|
ETOT 3 -39.612487279684 4.24E-03 5.52E-04 4.21E-02 0.557
|
|
ETOT 4 -39.612573764803 -8.65E-05 1.41E-05 2.91E-03 0.557
|
|
ETOT 5 -39.612571806182 1.96E-06 1.48E-06 6.68E-04 0.561
|
|
ETOT 6 -39.612575597741 -3.79E-06 1.07E-06 8.73E-04 0.570
|
|
ETOT 7 -39.612574140398 1.46E-06 4.30E-07 6.18E-05 0.569
|
|
ETOT 8 -39.612574045017 9.54E-08 4.46E-07 2.20E-06 0.569
|
|
ETOT 9 -39.612574046258 -1.24E-09 1.15E-06 6.62E-07 0.568
|
|
ETOT 10 -39.612574045449 8.09E-10 9.98E-07 7.38E-09 0.569
|
|
ETOT 11 -39.612574045481 -3.14E-11 3.08E-06 1.12E-09 0.569
|
|
ETOT 12 -39.612574045471 9.77E-12 2.60E-06 1.07E-10 0.569
|
|
|
|
At SCF step 12 nres2 = 1.07E-10 < tolvrs= 1.00E-09 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 9.52172271E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 9.52172271E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 9.52172271E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 4, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3259180, 3.3259180, ]
|
|
- [ 3.3259180, 0.0000000, 3.3259180, ]
|
|
- [ 3.3259180, 3.3259180, 0.0000000, ]
|
|
lattice_lengths: [ 4.70356, 4.70356, 4.70356, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.3580817E+01
|
|
convergence: {deltae: 9.770E-12, res2: 1.067E-10, residm: 2.599E-06, diffor: null, }
|
|
etotal : -3.96125740E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.52385773E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 9.52172271E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 9.52172271E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 9.52172271E-04, ]
|
|
pressure_GPa: -2.8014E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -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 2.31145 4.899461 4.305609 9.205070 0.593852
|
|
---------------------------------------------------------------------
|
|
Sum: 4.899461 4.305609 9.205070 0.593852
|
|
Total magnetization (from the atomic spheres): 0.593852
|
|
Total magnetization (exact up - dn): 0.568540
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 5.271072298167478
|
|
Compensation charge over fine fft grid = 5.271078257768628
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
0.32459 0.04313 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.04313 10.19540 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.05398 0.00000 0.00000 0.06591 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.05398 0.00000 0.00000 0.06591 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.05398 0.00000 0.00000 0.06591 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.06591 0.00000 0.00000 7.04256 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.06591 0.00000 0.00000 7.04256 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.06591 0.00000 0.00000 7.04256 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.24455 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.24455 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.24081 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.24455 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.32385 0.05457 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.05457 10.26392 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.05420 0.00000 0.00000 0.07341 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.05420 0.00000 0.00000 0.07341 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.05420 0.00000 0.00000 0.07341 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.07341 0.00000 0.00000 7.13744 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.07341 0.00000 0.00000 7.13744 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07341 0.00000 0.00000 7.13744 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22466 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22466 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22423 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22466 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
0.50347 0.00311 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00311 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.45380 0.00000 0.00000 0.00163 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.45380 0.00000 0.00000 0.00163 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.45380 0.00000 0.00000 0.00163 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00163 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00163 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00163 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.85807 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.85807 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.87874 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.85807 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.51106 0.00333 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00333 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.50004 0.00000 0.00000 0.00183 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.50004 0.00000 0.00000 0.00183 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.50004 0.00000 0.00000 0.00183 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00183 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00183 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00183 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.67997 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.67997 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.78801 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.67997 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 61.267E-10; max= 25.986E-07
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -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
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 6.651835987757 6.651835987757 6.651835987757 bohr
|
|
= 3.520000000000 3.520000000000 3.520000000000 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.35239 Average Vxc (hartree)= -0.43854
|
|
Magnetization (Bohr magneton)= 5.68539285E-01
|
|
Total spin up = 5.28426964E+00 Total spin down = 4.71573036E+00
|
|
Eigenvalues (hartree) for nkpt= 28 k points, SPIN UP:
|
|
kpt# 1, nband= 14, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
|
|
0.05918 0.25382 0.27278 0.27302 0.29992 0.31137 1.12130 1.23192
|
|
1.25079 1.35377 1.49787 1.60930 1.63178 1.64667
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues (hartree) for nkpt= 28 k points, SPIN DOWN:
|
|
kpt# 1, nband= 14, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
|
|
0.05796 0.27713 0.29709 0.29740 0.31992 0.33194 1.12230 1.22868
|
|
1.25293 1.35181 1.50138 1.61182 1.62960 1.64548
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 0.99994 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 4, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 7.65190719914637E+00
|
|
hartree : 3.65171765402602E+00
|
|
xc : -1.83068953158326E+00
|
|
Ewald energy : -3.44631323032630E+01
|
|
psp_core : 2.80209784833768E+00
|
|
local_psp : -1.45739142447887E+01
|
|
spherical_terms : -2.84918083387292E+00
|
|
internal : -3.96111942119978E+01
|
|
'-kT*entropy' : -1.38178265034452E-03
|
|
total_energy : -3.96125759946481E+01
|
|
total_energy_eV : -1.07791301107379E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 4, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 2.68010488544076E+00
|
|
Ewald energy : -3.44631323032630E+01
|
|
psp_core : 2.80209784833768E+00
|
|
xc_dc : -3.18653068361138E+00
|
|
spherical_terms : -7.44373200972474E+00
|
|
internal : -3.96111922628206E+01
|
|
'-kT*entropy' : -1.38178265034452E-03
|
|
total_energy_dc : -3.96125740454710E+01
|
|
total_energy_dc_eV : -1.07791295803398E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 9.52172271E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 9.52172271E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 9.52172271E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -2.8014E+01 GPa]
|
|
- sigma(1 1)= 2.80138707E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 2.80138707E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 2.80138707E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 5 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: 4 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 5, }
|
|
dimensions: {natom: 1, nkpt: 28, mband: 14, nsppol: 2, nspinor: 1, nspden: 2, mpw: 232, }
|
|
cutoff_energies: {ecut: 16.0, pawecutdg: 40.0, }
|
|
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 7.50000000E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 4.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3259180 3.3259180 G(1)= -0.1503344 0.1503344 0.1503344
|
|
R(2)= 3.3259180 0.0000000 3.3259180 G(2)= 0.1503344 -0.1503344 0.1503344
|
|
R(3)= 3.3259180 3.3259180 0.0000000 G(3)= 0.1503344 0.1503344 -0.1503344
|
|
Unit cell volume ucvol= 7.3580817E+01 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= 18 18 18
|
|
ecut(hartree)= 16.000 => boxcut(ratio)= 2.13185
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 40.000 => boxcut(ratio)= 2.24275
|
|
|
|
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= 50.299449 Hartrees makes boxcut=2
|
|
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is Ni.GGA-PBE-paw.rso.xml
|
|
- pspatm: opening atomic psp file Ni.GGA-PBE-paw.rso.xml
|
|
- pspatm : Reading pseudopotential header in XML form from Ni.GGA-PBE-paw.rso.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
|
|
Spheres core radius: rc_sph= 2.31145012
|
|
1 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 700 , AA= 0.60270E-03 BB= 0.16876E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 2.31145012
|
|
mmax= 700
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 1
|
|
Radial grid used for (t)core density is grid 1
|
|
Radial grid used for Vloc is grid 1
|
|
Radial grid used for pseudo valence density is grid 1
|
|
Mesh size for Vloc has been set to 617 to avoid numerical noise.
|
|
Compensation charge density is not taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file tpaw2_1.o_DS4_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 224.833 224.819
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 5, }
|
|
solver: {iscf: 17, nstep: 50, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-09, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2 magn
|
|
ETOT 1 -39.621692550144 -3.96E+01 1.59E-04 8.80E-02 0.575
|
|
ETOT 2 -39.622191877354 -4.99E-04 1.41E-03 2.74E-01 0.607
|
|
ETOT 3 -39.621506478290 6.85E-04 2.42E-04 9.99E-03 0.594
|
|
ETOT 4 -39.621519322849 -1.28E-05 1.01E-04 6.23E-04 0.596
|
|
ETOT 5 -39.621520405003 -1.08E-06 3.15E-05 1.85E-04 0.599
|
|
ETOT 6 -39.621521762699 -1.36E-06 2.01E-05 1.56E-04 0.605
|
|
ETOT 7 -39.621521497214 2.65E-07 8.48E-06 2.19E-06 0.604
|
|
ETOT 8 -39.621521503406 -6.19E-09 6.44E-06 7.46E-07 0.604
|
|
ETOT 9 -39.621521502428 9.77E-10 2.84E-06 5.01E-08 0.604
|
|
ETOT 10 -39.621521502416 1.24E-11 2.17E-06 1.52E-09 0.604
|
|
ETOT 11 -39.621521502389 2.67E-11 9.73E-07 4.00E-10 0.604
|
|
|
|
At SCF step 11 nres2 = 4.00E-10 < tolvrs= 1.00E-09 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.12415121E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.12415121E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.12415121E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 5, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3259180, 3.3259180, ]
|
|
- [ 3.3259180, 0.0000000, 3.3259180, ]
|
|
- [ 3.3259180, 3.3259180, 0.0000000, ]
|
|
lattice_lengths: [ 4.70356, 4.70356, 4.70356, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.3580817E+01
|
|
convergence: {deltae: 2.668E-11, res2: 4.004E-10, residm: 9.727E-07, diffor: null, }
|
|
etotal : -3.96215215E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.56478089E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 3.12415121E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 3.12415121E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 3.12415121E-04, ]
|
|
pressure_GPa: -9.1916E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -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 2.31145 4.916391 4.284793 9.201183 0.631598
|
|
---------------------------------------------------------------------
|
|
Sum: 4.916391 4.284793 9.201183 0.631598
|
|
Total magnetization (from the atomic spheres): 0.631598
|
|
Total magnetization (exact up - dn): 0.604264
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 5.260572758038085
|
|
Compensation charge over fine fft grid = 5.260578408014025
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
0.32519 0.04188 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.04188 10.19839 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.05412 0.00000 0.00000 0.06573 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.05412 0.00000 0.00000 0.06573 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.05412 0.00000 0.00000 0.06573 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.06573 0.00000 0.00000 7.05179 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.06573 0.00000 0.00000 7.05179 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.06573 0.00000 0.00000 7.05179 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.23980 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.23980 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.23604 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.23980 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.32440 0.05458 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.05458 10.27448 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.05436 0.00000 0.00000 0.07397 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.05436 0.00000 0.00000 0.07397 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.05436 0.00000 0.00000 0.07397 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.07397 0.00000 0.00000 7.15537 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.07397 0.00000 0.00000 7.15537 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07397 0.00000 0.00000 7.15537 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21864 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21864 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21817 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21864 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
0.50877 0.00315 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00315 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.46118 0.00000 0.00000 0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.46118 0.00000 0.00000 0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.46118 0.00000 0.00000 0.00167 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00167 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00167 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00167 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.86612 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.86612 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.88842 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.86612 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.51490 0.00339 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00339 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.50975 0.00000 0.00000 0.00188 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.50975 0.00000 0.00000 0.00188 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.50975 0.00000 0.00000 0.00188 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00188 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00188 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00188 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.67732 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.67732 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.78673 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.67732 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 19.881E-10; max= 97.267E-08
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -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
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 6.651835987757 6.651835987757 6.651835987757 bohr
|
|
= 3.520000000000 3.520000000000 3.520000000000 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.35648 Average Vxc (hartree)= -0.43934
|
|
Magnetization (Bohr magneton)= 6.04262970E-01
|
|
Total spin up = 5.30213148E+00 Total spin down = 4.69786852E+00
|
|
Eigenvalues (hartree) for nkpt= 28 k points, SPIN UP:
|
|
kpt# 1, nband= 14, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
|
|
0.05923 0.25667 0.27554 0.27581 0.30271 0.31417 1.11010 1.22599
|
|
1.24095 1.34931 1.48996 1.58180 1.61760 1.63081
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues (hartree) for nkpt= 28 k points, SPIN DOWN:
|
|
kpt# 1, nband= 14, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
|
|
0.05785 0.28149 0.30147 0.30181 0.32434 0.33643 1.11143 1.22285
|
|
1.24345 1.34716 1.49331 1.58569 1.61537 1.62901
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 0.99992 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 5, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 7.66281555703802E+00
|
|
hartree : 3.64446836081243E+00
|
|
xc : -1.83344723341338E+00
|
|
Ewald energy : -3.44631323032630E+01
|
|
psp_core : 2.80209784833768E+00
|
|
local_psp : -1.45640291085814E+01
|
|
spherical_terms : -2.86891332166992E+00
|
|
internal : -3.96201402007395E+01
|
|
'-kT*entropy' : -1.38517880944764E-03
|
|
total_energy : -3.96215253795490E+01
|
|
total_energy_eV : -1.07815653622164E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 5, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 2.71081350802619E+00
|
|
Ewald energy : -3.44631323032630E+01
|
|
psp_core : 2.80209784833768E+00
|
|
xc_dc : -3.17807770527375E+00
|
|
spherical_terms : -7.49183767140681E+00
|
|
internal : -3.96201363235796E+01
|
|
'-kT*entropy' : -1.38517880944764E-03
|
|
total_energy_dc : -3.96215215023891E+01
|
|
total_energy_dc_eV : -1.07815643071875E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.12415121E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.12415121E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.12415121E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -9.1916E+00 GPa]
|
|
- sigma(1 1)= 9.19156866E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 9.19156866E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 9.19156866E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 6 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: 4 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 6, }
|
|
dimensions: {natom: 1, nkpt: 28, mband: 14, nsppol: 2, nspinor: 1, nspden: 2, mpw: 279, }
|
|
cutoff_energies: {ecut: 18.0, pawecutdg: 40.0, }
|
|
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 7.50000000E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 5.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3259180 3.3259180 G(1)= -0.1503344 0.1503344 0.1503344
|
|
R(2)= 3.3259180 0.0000000 3.3259180 G(2)= 0.1503344 -0.1503344 0.1503344
|
|
R(3)= 3.3259180 3.3259180 0.0000000 G(3)= 0.1503344 0.1503344 -0.1503344
|
|
Unit cell volume ucvol= 7.3580817E+01 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= 18 18 18
|
|
ecut(hartree)= 18.000 => boxcut(ratio)= 2.00993
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 40.000 => boxcut(ratio)= 2.24275
|
|
|
|
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= 50.299449 Hartrees makes boxcut=2
|
|
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is Ni.GGA-PBE-paw.rso.xml
|
|
- pspatm: opening atomic psp file Ni.GGA-PBE-paw.rso.xml
|
|
- pspatm : Reading pseudopotential header in XML form from Ni.GGA-PBE-paw.rso.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
|
|
Spheres core radius: rc_sph= 2.31145012
|
|
1 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 700 , AA= 0.60270E-03 BB= 0.16876E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 2.31145012
|
|
mmax= 700
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 1
|
|
Radial grid used for (t)core density is grid 1
|
|
Radial grid used for Vloc is grid 1
|
|
Radial grid used for pseudo valence density is grid 1
|
|
Mesh size for Vloc has been set to 617 to avoid numerical noise.
|
|
Compensation charge density is not taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file tpaw2_1.o_DS5_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 268.315 268.281
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 6, }
|
|
solver: {iscf: 17, nstep: 50, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-09, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2 magn
|
|
ETOT 1 -39.624248523297 -3.96E+01 6.72E-05 1.34E-02 0.606
|
|
ETOT 2 -39.624320114253 -7.16E-05 1.67E-06 3.61E-02 0.618
|
|
ETOT 3 -39.624231136880 8.90E-05 1.23E-05 1.09E-03 0.613
|
|
ETOT 4 -39.624234408932 -3.27E-06 3.12E-07 9.00E-05 0.614
|
|
ETOT 5 -39.624234503477 -9.45E-08 7.83E-08 3.48E-05 0.615
|
|
ETOT 6 -39.624234724627 -2.21E-07 5.16E-08 2.60E-05 0.618
|
|
ETOT 7 -39.624234679463 4.52E-08 2.40E-08 1.36E-06 0.617
|
|
ETOT 8 -39.624234677750 1.71E-09 1.40E-08 1.80E-07 0.617
|
|
ETOT 9 -39.624234677485 2.65E-10 5.38E-09 1.70E-08 0.617
|
|
ETOT 10 -39.624234677489 -3.65E-12 4.73E-09 3.53E-11 0.617
|
|
|
|
At SCF step 10 nres2 = 3.53E-11 < tolvrs= 1.00E-09 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.82790186E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.82790186E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 5.82790186E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 6, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3259180, 3.3259180, ]
|
|
- [ 3.3259180, 0.0000000, 3.3259180, ]
|
|
- [ 3.3259180, 3.3259180, 0.0000000, ]
|
|
lattice_lengths: [ 4.70356, 4.70356, 4.70356, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.3580817E+01
|
|
convergence: {deltae: -3.645E-12, res2: 3.533E-11, residm: 4.730E-09, diffor: null, }
|
|
etotal : -3.96242347E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.57873036E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 5.82790186E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 5.82790186E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 5.82790186E-05, ]
|
|
pressure_GPa: -1.7146E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -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 2.31145 4.922488 4.277157 9.199645 0.645331
|
|
---------------------------------------------------------------------
|
|
Sum: 4.922488 4.277157 9.199645 0.645331
|
|
Total magnetization (from the atomic spheres): 0.645331
|
|
Total magnetization (exact up - dn): 0.617164
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 5.256007904938261
|
|
Compensation charge over fine fft grid = 5.256015109205546
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
0.32541 0.04131 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.04131 10.19909 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.05417 0.00000 0.00000 0.06561 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.05417 0.00000 0.00000 0.06561 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.05417 0.00000 0.00000 0.06561 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.06561 0.00000 0.00000 7.05465 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.06561 0.00000 0.00000 7.05465 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.06561 0.00000 0.00000 7.05465 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.23822 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.23822 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.23438 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.23822 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.32460 0.05456 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.05456 10.27829 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.05441 0.00000 0.00000 0.07416 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.05441 0.00000 0.00000 0.07416 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.05441 0.00000 0.00000 0.07416 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.07416 0.00000 0.00000 7.16164 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.07416 0.00000 0.00000 7.16164 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07416 0.00000 0.00000 7.16164 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21655 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21655 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21608 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21655 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
0.51091 0.00317 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00317 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.46401 0.00000 0.00000 0.00168 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.46401 0.00000 0.00000 0.00168 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.46401 0.00000 0.00000 0.00168 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00168 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00168 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00168 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.86924 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.86924 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.89188 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.86924 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.51655 0.00341 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00341 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.51353 0.00000 0.00000 0.00190 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.51353 0.00000 0.00000 0.00190 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.51353 0.00000 0.00000 0.00190 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00190 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00190 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00190 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.67537 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.67537 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.78745 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.67537 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 96.984E-13; max= 47.296E-10
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -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
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 6.651835987757 6.651835987757 6.651835987757 bohr
|
|
= 3.520000000000 3.520000000000 3.520000000000 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.35787 Average Vxc (hartree)= -0.43968
|
|
Magnetization (Bohr magneton)= 6.17163263E-01
|
|
Total spin up = 5.30858163E+00 Total spin down = 4.69141837E+00
|
|
Eigenvalues (hartree) for nkpt= 28 k points, SPIN UP:
|
|
kpt# 1, nband= 14, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
|
|
0.05922 0.25764 0.27646 0.27672 0.30353 0.31496 1.10450 1.22332
|
|
1.23635 1.34628 1.48542 1.57043 1.61014 1.62283
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues (hartree) for nkpt= 28 k points, SPIN DOWN:
|
|
kpt# 1, nband= 14, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
|
|
0.05778 0.28307 0.30304 0.30338 0.32570 0.33777 1.10603 1.22028
|
|
1.23901 1.34409 1.48869 1.57487 1.60795 1.62087
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 0.99992 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 6, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 7.66818224052388E+00
|
|
hartree : 3.64124102633405E+00
|
|
xc : -1.83458312980455E+00
|
|
Ewald energy : -3.44631323032630E+01
|
|
psp_core : 2.80209784833768E+00
|
|
local_psp : -1.45590349259556E+01
|
|
spherical_terms : -2.87764235574485E+00
|
|
internal : -3.96228715995723E+01
|
|
'-kT*entropy' : -1.36380798214114E-03
|
|
total_energy : -3.96242354075544E+01
|
|
total_energy_eV : -1.07823027983397E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 6, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 2.72133977361261E+00
|
|
Ewald energy : -3.44631323032630E+01
|
|
psp_core : 2.80209784833768E+00
|
|
xc_dc : -3.17435130169358E+00
|
|
spherical_terms : -7.50882488650051E+00
|
|
internal : -3.96228708695067E+01
|
|
'-kT*entropy' : -1.36380798214114E-03
|
|
total_energy_dc : -3.96242346774889E+01
|
|
total_energy_dc_eV : -1.07823025996787E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.82790186E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.82790186E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 5.82790186E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.7146E+00 GPa]
|
|
- sigma(1 1)= 1.71462764E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.71462764E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.71462764E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 7 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: 4 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 7, }
|
|
dimensions: {natom: 1, nkpt: 28, mband: 14, nsppol: 2, nspinor: 1, nspden: 2, mpw: 320, }
|
|
cutoff_energies: {ecut: 20.0, pawecutdg: 40.0, }
|
|
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 7.50000000E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 6.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3259180 3.3259180 G(1)= -0.1503344 0.1503344 0.1503344
|
|
R(2)= 3.3259180 0.0000000 3.3259180 G(2)= 0.1503344 -0.1503344 0.1503344
|
|
R(3)= 3.3259180 3.3259180 0.0000000 G(3)= 0.1503344 0.1503344 -0.1503344
|
|
Unit cell volume ucvol= 7.3580817E+01 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= 20 20 20
|
|
ecut(hartree)= 20.000 => boxcut(ratio)= 2.11214
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 40.000 => boxcut(ratio)= 2.24275
|
|
|
|
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= 50.299449 Hartrees makes boxcut=2
|
|
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is Ni.GGA-PBE-paw.rso.xml
|
|
- pspatm: opening atomic psp file Ni.GGA-PBE-paw.rso.xml
|
|
- pspatm : Reading pseudopotential header in XML form from Ni.GGA-PBE-paw.rso.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
|
|
Spheres core radius: rc_sph= 2.31145012
|
|
1 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 700 , AA= 0.60270E-03 BB= 0.16876E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 2.31145012
|
|
mmax= 700
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 1
|
|
Radial grid used for (t)core density is grid 1
|
|
Radial grid used for Vloc is grid 1
|
|
Radial grid used for pseudo valence density is grid 1
|
|
Mesh size for Vloc has been set to 617 to avoid numerical noise.
|
|
Compensation charge density is not taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file tpaw2_1.o_DS6_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 314.213 314.202
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 7, }
|
|
solver: {iscf: 17, nstep: 50, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-09, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2 magn
|
|
ETOT 1 -39.624965138542 -3.96E+01 3.79E-06 1.65E-03 0.618
|
|
ETOT 2 -39.624972432289 -7.29E-06 1.24E-07 2.87E-03 0.622
|
|
ETOT 3 -39.624965581135 6.85E-06 1.28E-06 7.48E-05 0.620
|
|
ETOT 4 -39.624966071768 -4.91E-07 1.04E-08 1.10E-05 0.621
|
|
ETOT 5 -39.624966093767 -2.20E-08 7.86E-09 5.85E-06 0.621
|
|
ETOT 6 -39.624966118275 -2.45E-08 8.02E-09 2.10E-06 0.622
|
|
ETOT 7 -39.624966114285 3.99E-09 1.54E-09 5.54E-08 0.622
|
|
ETOT 8 -39.624966114343 -5.74E-11 1.47E-10 1.62E-08 0.622
|
|
ETOT 9 -39.624966114300 4.27E-11 9.22E-11 1.28E-10 0.622
|
|
|
|
At SCF step 9 nres2 = 1.28E-10 < tolvrs= 1.00E-09 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.69299328E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -2.69299328E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -2.69299328E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 7, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3259180, 3.3259180, ]
|
|
- [ 3.3259180, 0.0000000, 3.3259180, ]
|
|
- [ 3.3259180, 3.3259180, 0.0000000, ]
|
|
lattice_lengths: [ 4.70356, 4.70356, 4.70356, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.3580817E+01
|
|
convergence: {deltae: 4.270E-11, res2: 1.279E-10, residm: 9.225E-11, diffor: null, }
|
|
etotal : -3.96249661E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.58176318E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -2.69299328E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -2.69299328E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -2.69299328E-05, ]
|
|
pressure_GPa: 7.9231E-01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -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 2.31145 4.924838 4.274120 9.198958 0.650718
|
|
---------------------------------------------------------------------
|
|
Sum: 4.924838 4.274120 9.198958 0.650718
|
|
Total magnetization (from the atomic spheres): 0.650718
|
|
Total magnetization (exact up - dn): 0.622252
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 5.254479342630624
|
|
Compensation charge over fine fft grid = 5.254485931437583
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
0.32548 0.04108 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.04108 10.19903 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.05418 0.00000 0.00000 0.06553 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.05418 0.00000 0.00000 0.06553 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.05418 0.00000 0.00000 0.06553 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.06553 0.00000 0.00000 7.05521 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.06553 0.00000 0.00000 7.05521 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.06553 0.00000 0.00000 7.05521 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.23782 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.23782 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.23396 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.23782 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.32465 0.05459 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.05459 10.27947 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.05443 0.00000 0.00000 0.07423 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.05443 0.00000 0.00000 0.07423 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.05443 0.00000 0.00000 0.07423 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.07423 0.00000 0.00000 7.16342 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.07423 0.00000 0.00000 7.16342 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07423 0.00000 0.00000 7.16342 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21595 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21595 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21549 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21595 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
0.51171 0.00316 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00316 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.46470 0.00000 0.00000 0.00168 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.46470 0.00000 0.00000 0.00168 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.46470 0.00000 0.00000 0.00168 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00168 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00168 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00168 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.87043 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.87043 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.89311 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.87043 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.51713 0.00341 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00341 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.51459 0.00000 0.00000 0.00190 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.51459 0.00000 0.00000 0.00190 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.51459 0.00000 0.00000 0.00190 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00190 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00190 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00190 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.67451 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.67451 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.78741 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.67451 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 28.374E-13; max= 92.246E-12
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -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
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 6.651835987757 6.651835987757 6.651835987757 bohr
|
|
= 3.520000000000 3.520000000000 3.520000000000 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.35818 Average Vxc (hartree)= -0.43978
|
|
Magnetization (Bohr magneton)= 6.22251362E-01
|
|
Total spin up = 5.31112568E+00 Total spin down = 4.68887432E+00
|
|
Eigenvalues (hartree) for nkpt= 28 k points, SPIN UP:
|
|
kpt# 1, nband= 14, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
|
|
0.05921 0.25790 0.27671 0.27696 0.30377 0.31519 1.10342 1.22238
|
|
1.23489 1.34541 1.48390 1.56661 1.60802 1.62100
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues (hartree) for nkpt= 28 k points, SPIN DOWN:
|
|
kpt# 1, nband= 14, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
|
|
0.05774 0.28356 0.30354 0.30387 0.32615 0.33821 1.10502 1.21939
|
|
1.23763 1.34323 1.48715 1.57124 1.60587 1.61902
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 0.99992 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 7, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 7.67031639851786E+00
|
|
hartree : 3.64021923006773E+00
|
|
xc : -1.83491959088780E+00
|
|
Ewald energy : -3.44631323032630E+01
|
|
psp_core : 2.80209784833768E+00
|
|
local_psp : -1.45573528489083E+01
|
|
spherical_terms : -2.88083380929389E+00
|
|
internal : -3.96236050754297E+01
|
|
'-kT*entropy' : -1.36431989960925E-03
|
|
total_energy : -3.96249693953293E+01
|
|
total_energy_eV : -1.07825025265706E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 7, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 2.72404935498810E+00
|
|
Ewald energy : -3.44631323032630E+01
|
|
psp_core : 2.80209784833768E+00
|
|
xc_dc : -3.17317742369445E+00
|
|
spherical_terms : -7.51343927076863E+00
|
|
internal : -3.96236017944003E+01
|
|
'-kT*entropy' : -1.36431989960925E-03
|
|
total_energy_dc : -3.96249661142999E+01
|
|
total_energy_dc_eV : -1.07825016337571E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.69299328E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -2.69299328E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -2.69299328E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 7.9231E-01 GPa]
|
|
- sigma(1 1)= -7.92305842E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -7.92305842E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -7.92305842E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 8 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: 4 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 8, }
|
|
dimensions: {natom: 1, nkpt: 28, mband: 14, nsppol: 2, nspinor: 1, nspden: 2, mpw: 370, }
|
|
cutoff_energies: {ecut: 22.0, pawecutdg: 40.0, }
|
|
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 7.50000000E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 7.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3259180 3.3259180 G(1)= -0.1503344 0.1503344 0.1503344
|
|
R(2)= 3.3259180 0.0000000 3.3259180 G(2)= 0.1503344 -0.1503344 0.1503344
|
|
R(3)= 3.3259180 3.3259180 0.0000000 G(3)= 0.1503344 0.1503344 -0.1503344
|
|
Unit cell volume ucvol= 7.3580817E+01 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= 20 20 20
|
|
ecut(hartree)= 22.000 => boxcut(ratio)= 2.01385
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 40.000 => boxcut(ratio)= 2.24275
|
|
|
|
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= 50.299449 Hartrees makes boxcut=2
|
|
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is Ni.GGA-PBE-paw.rso.xml
|
|
- pspatm: opening atomic psp file Ni.GGA-PBE-paw.rso.xml
|
|
- pspatm : Reading pseudopotential header in XML form from Ni.GGA-PBE-paw.rso.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
|
|
Spheres core radius: rc_sph= 2.31145012
|
|
1 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 700 , AA= 0.60270E-03 BB= 0.16876E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 2.31145012
|
|
mmax= 700
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 1
|
|
Radial grid used for (t)core density is grid 1
|
|
Radial grid used for Vloc is grid 1
|
|
Radial grid used for pseudo valence density is grid 1
|
|
Mesh size for Vloc has been set to 617 to avoid numerical noise.
|
|
Compensation charge density is not taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file tpaw2_1.o_DS7_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 363.083 363.056
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 8, }
|
|
solver: {iscf: 17, nstep: 50, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-09, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2 magn
|
|
ETOT 1 -39.625096536434 -3.96E+01 6.80E-07 1.29E-04 0.622
|
|
ETOT 2 -39.625097061336 -5.25E-07 1.67E-08 1.19E-04 0.623
|
|
ETOT 3 -39.625096894103 1.67E-07 1.00E-07 2.53E-05 0.622
|
|
ETOT 4 -39.625096856596 3.75E-08 1.14E-08 4.68E-07 0.623
|
|
ETOT 5 -39.625096856848 -2.51E-10 7.06E-10 1.17E-07 0.623
|
|
ETOT 6 -39.625096857434 -5.87E-10 6.18E-10 6.39E-08 0.623
|
|
ETOT 7 -39.625096857270 1.65E-10 1.32E-10 1.70E-08 0.623
|
|
ETOT 8 -39.625096857145 1.24E-10 8.41E-11 4.36E-10 0.623
|
|
|
|
At SCF step 8 nres2 = 4.36E-10 < tolvrs= 1.00E-09 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.70878976E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.70878976E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.70878976E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 8, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3259180, 3.3259180, ]
|
|
- [ 3.3259180, 0.0000000, 3.3259180, ]
|
|
- [ 3.3259180, 3.3259180, 0.0000000, ]
|
|
lattice_lengths: [ 4.70356, 4.70356, 4.70356, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.3580817E+01
|
|
convergence: {deltae: 1.243E-10, res2: 4.362E-10, residm: 8.407E-11, diffor: null, }
|
|
etotal : -3.96250969E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.58235045E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.70878976E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.70878976E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.70878976E-05, ]
|
|
pressure_GPa: 1.3854E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -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 2.31145 4.924968 4.273758 9.198726 0.651210
|
|
---------------------------------------------------------------------
|
|
Sum: 4.924968 4.273758 9.198726 0.651210
|
|
Total magnetization (from the atomic spheres): 0.651210
|
|
Total magnetization (exact up - dn): 0.622722
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 5.254143116061649
|
|
Compensation charge over fine fft grid = 5.254149851596268
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
0.32549 0.04103 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.04103 10.19902 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.05419 0.00000 0.00000 0.06552 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.05419 0.00000 0.00000 0.06552 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.05419 0.00000 0.00000 0.06552 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.06552 0.00000 0.00000 7.05533 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.06552 0.00000 0.00000 7.05533 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.06552 0.00000 0.00000 7.05533 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.23774 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.23774 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.23388 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.23774 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.32466 0.05460 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.05460 10.27967 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.05443 0.00000 0.00000 0.07424 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.05443 0.00000 0.00000 0.07424 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.05443 0.00000 0.00000 0.07424 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.07424 0.00000 0.00000 7.16372 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.07424 0.00000 0.00000 7.16372 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07424 0.00000 0.00000 7.16372 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21585 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21585 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21538 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21585 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
0.51187 0.00316 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00316 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.46482 0.00000 0.00000 0.00168 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.46482 0.00000 0.00000 0.00168 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.46482 0.00000 0.00000 0.00168 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00168 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00168 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00168 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.87061 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.87061 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.89330 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.87061 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.51727 0.00341 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00341 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.51480 0.00000 0.00000 0.00190 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.51480 0.00000 0.00000 0.00190 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.51480 0.00000 0.00000 0.00190 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00190 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00190 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00190 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.67440 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.67440 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.78745 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.67440 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 17.445E-13; max= 84.073E-12
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -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
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 6.651835987757 6.651835987757 6.651835987757 bohr
|
|
= 3.520000000000 3.520000000000 3.520000000000 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.35824 Average Vxc (hartree)= -0.43981
|
|
Magnetization (Bohr magneton)= 6.22721352E-01
|
|
Total spin up = 5.31136068E+00 Total spin down = 4.68863932E+00
|
|
Eigenvalues (hartree) for nkpt= 28 k points, SPIN UP:
|
|
kpt# 1, nband= 14, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
|
|
0.05921 0.25796 0.27677 0.27702 0.30383 0.31525 1.10307 1.22223
|
|
1.23449 1.34520 1.48362 1.56594 1.60721 1.62051
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues (hartree) for nkpt= 28 k points, SPIN DOWN:
|
|
kpt# 1, nband= 14, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
|
|
0.05774 0.28364 0.30363 0.30396 0.32623 0.33829 1.10470 1.21925
|
|
1.23725 1.34302 1.48687 1.57062 1.60508 1.61852
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 0.99992 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 8, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 7.67081574389142E+00
|
|
hartree : 3.64000384330276E+00
|
|
xc : -1.83496437637717E+00
|
|
Ewald energy : -3.44631323032630E+01
|
|
psp_core : 2.80209784833768E+00
|
|
local_psp : -1.45569826713224E+01
|
|
spherical_terms : -2.88156961919872E+00
|
|
internal : -3.96237315346294E+01
|
|
'-kT*entropy' : -1.36403167811851E-03
|
|
total_energy : -3.96250955663075E+01
|
|
total_energy_eV : -1.07825368594398E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 8, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 2.72457130812479E+00
|
|
Ewald energy : -3.44631323032630E+01
|
|
psp_core : 2.80209784833768E+00
|
|
xc_dc : -3.17293742686434E+00
|
|
spherical_terms : -7.51433225180231E+00
|
|
internal : -3.96237328254671E+01
|
|
'-kT*entropy' : -1.36403167811851E-03
|
|
total_energy_dc : -3.96250968571452E+01
|
|
total_energy_dc_eV : -1.07825372106946E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.70878976E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.70878976E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.70878976E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3854E+00 GPa]
|
|
- sigma(1 1)= -1.38537354E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.38537354E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.38537354E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 6.6518359878E+00 6.6518359878E+00 6.6518359878E+00 Bohr
|
|
amu 5.86900000E+01
|
|
ecut1 8.00000000E+00 Hartree
|
|
ecut2 1.00000000E+01 Hartree
|
|
ecut3 1.20000000E+01 Hartree
|
|
ecut4 1.40000000E+01 Hartree
|
|
ecut5 1.60000000E+01 Hartree
|
|
ecut6 1.80000000E+01 Hartree
|
|
ecut7 2.00000000E+01 Hartree
|
|
ecut8 2.20000000E+01 Hartree
|
|
etotal1 -3.9299839376E+01
|
|
etotal2 -3.9503099784E+01
|
|
etotal3 -3.9582503363E+01
|
|
etotal4 -3.9612574045E+01
|
|
etotal5 -3.9621521502E+01
|
|
etotal6 -3.9624234677E+01
|
|
etotal7 -3.9624966114E+01
|
|
etotal8 -3.9625096857E+01
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart3 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart4 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart5 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart6 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart7 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart8 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
- fftalg 312
|
|
getwfk -1
|
|
ixc -101130
|
|
jdtset 1 2 3 4 5 6 7 8
|
|
kpt -8.33333333E-02 -1.66666667E-01 0.00000000E+00
|
|
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
|
|
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
|
|
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
|
|
-8.33333333E-02 5.00000000E-01 0.00000000E+00
|
|
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
|
|
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
|
|
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
|
|
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
|
|
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
|
|
-8.33333333E-02 3.33333333E-01 0.00000000E+00
|
|
-1.66666667E-01 4.16666667E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
-1.66666667E-01 5.00000000E-01 8.33333333E-02
|
|
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
|
|
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
|
|
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
|
|
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
|
|
-8.33333333E-02 1.66666667E-01 0.00000000E+00
|
|
-1.66666667E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 3.33333333E-01 0.00000000E+00
|
|
-3.33333333E-01 4.16666667E-01 0.00000000E+00
|
|
-4.16666667E-01 5.00000000E-01 0.00000000E+00
|
|
-3.33333333E-01 5.00000000E-01 8.33333333E-02
|
|
-2.50000000E-01 5.00000000E-01 1.66666667E-01
|
|
-8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
-4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
kptrlatt 6 -6 6 -6 6 6 -6 -6 6
|
|
kptrlen 3.99110159E+01
|
|
P mkmem 28
|
|
natom 1
|
|
nband 14
|
|
ndtset 8
|
|
ngfft1 12 12 12
|
|
ngfft2 15 15 15
|
|
ngfft3 16 16 16
|
|
ngfft4 16 16 16
|
|
ngfft5 18 18 18
|
|
ngfft6 18 18 18
|
|
ngfft7 20 20 20
|
|
ngfft8 20 20 20
|
|
ngfftdg 30 30 30
|
|
nkpt 28
|
|
nspden 2
|
|
nsppol 2
|
|
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1.000000 1.000000 1.000000 0.999998 0.016636 0.000000
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1.000000 1.000000 1.000000 1.000000 0.999998 0.999998
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0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 0.999838 0.999838
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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 0.319253 0.319253
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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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occ8 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 0.999965 0.000001
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 0.999982 0.218155
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1.000000 1.000000 1.000000 1.000000 1.000000 0.641293
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 0.986784
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1.000000 1.000000 1.000000 1.000000 0.999883 0.000000
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0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 0.999958 0.006869
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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 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
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0.000000 0.000000 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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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 0.715901
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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 0.000000
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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 0.999997 0.000000
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0.000000 0.000000
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1.000000 1.000000 1.000000 0.999998 0.999529 0.000000
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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 0.999820 0.000000
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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 0.999876 0.000000
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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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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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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 0.999999 0.999999
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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 0.999915
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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 0.983088 0.828773
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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 0.988966
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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 0.604394
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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 0.100981 0.000000
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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 0.161799 0.000001
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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 0.449585 0.000000
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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 0.999999 0.971272 0.707258
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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 0.978772 0.000022
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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 0.995614 0.000000
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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 0.971340 0.007501
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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 0.381278 0.000000
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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 0.050497 0.000000
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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 0.180106 0.000000
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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 0.963777 0.129322 0.000000
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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 0.999533 0.233104 0.000000
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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 0.419935 0.000000
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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 0.379554 0.000000
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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 0.998416
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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 0.000024
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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 0.956429 0.000000
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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 0.999936 0.137328 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 0.893136 0.510113 0.008800 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 0.976399 0.014075 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 0.999998 0.016753 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.999998 0.999998
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.999836 0.999836
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.318235 0.318235
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occopt 7
|
|
pawecutdg 4.00000000E+01 Hartree
|
|
prtden 0
|
|
prteig 0
|
|
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 225
|
|
spinat 0.0000000000E+00 0.0000000000E+00 4.0000000000E+00
|
|
strten1 1.2639049975E-02 1.2639049975E-02 1.2639049975E-02
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 5.6334069300E-03 5.6334069300E-03 5.6334069300E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten3 2.4610835385E-03 2.4610835385E-03 2.4610835385E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten4 9.5217227096E-04 9.5217227096E-04 9.5217227096E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten5 3.1241512125E-04 3.1241512125E-04 3.1241512125E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten6 5.8279018639E-05 5.8279018639E-05 5.8279018639E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten7 -2.6929932751E-05 -2.6929932751E-05 -2.6929932751E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten8 -4.7087897611E-05 -4.7087897611E-05 -4.7087897611E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
|
|
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
|
|
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
|
|
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
|
|
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
|
|
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
|
|
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
|
|
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
|
|
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
|
|
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
|
|
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
|
|
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
|
|
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
|
|
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
|
|
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
|
|
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
|
|
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
|
|
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
|
|
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
|
|
tolvrs 1.00000000E-09
|
|
tsmear 7.50000000E-03 Hartree
|
|
typat 1
|
|
useylm 1
|
|
wtk 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778
|
|
0.05556 0.02778 0.05556 0.05556 0.02778 0.02778
|
|
0.02778 0.05556 0.02778 0.05556 0.05556 0.05556
|
|
0.02778 0.02778 0.02778 0.02778 0.02778 0.05556
|
|
0.05556 0.00926 0.00926 0.00926
|
|
znucl 28.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- 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] Libxc: A library of exchange and correlation functionals for density functional theory.
|
|
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
|
|
- Comment: to be cited when LibXC is used (negative value of ixc)
|
|
- Strong suggestion to cite this paper.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
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-
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- [3] The Abinit project: Impact, environment and recent developments.
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- Computer Phys. Comm. 248, 107042 (2020).
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- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
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- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
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- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
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- 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
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- Comment: the fifth generic paper describing the ABINIT project.
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|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
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|
- is available at https://www.abinit.org/sites/default/files/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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- [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
|
|
-
|
|
- [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= 486.5 wall= 139.4
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================================================================================
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Calculation completed.
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.Delivered 47 WARNINGs and 33 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 486.5 wall= 139.4
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