mirror of https://github.com/abinit/abinit.git
4351 lines
265 KiB
Plaintext
4351 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 : Tue 24 Mar 2020.
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- ( at 11h35 )
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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.vanderbilt.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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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.vanderbilt.xml
|
|
- pspatm: opening atomic psp file Ni.GGA-PBE-paw.vanderbilt.xml
|
|
- pspatm : Reading pseudopotential header in XML form from Ni.GGA-PBE-paw.vanderbilt.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
|
|
|
|
2.84728717E+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 -39.268051886193 -3.93E+01 3.33E+00 3.43E+02 7.341
|
|
ETOT 2 -33.593694077690 5.67E+00 7.96E+00 4.94E+01 4.927
|
|
ETOT 3 -40.476854832136 -6.88E+00 1.23E+01 3.60E+02 0.090
|
|
ETOT 4 -39.494393239354 9.82E-01 3.43E-01 2.38E+02 0.380
|
|
ETOT 5 -39.127247842229 3.67E-01 1.60E-01 1.20E+02 0.751
|
|
ETOT 6 -39.597903910205 -4.71E-01 2.91E-01 9.50E+00 0.852
|
|
ETOT 7 -39.421501429929 1.76E-01 2.63E-02 4.29E+00 1.140
|
|
ETOT 8 -39.585637251021 -1.64E-01 1.71E-03 4.72E+00 0.773
|
|
ETOT 9 -39.601210950939 -1.56E-02 6.61E-04 5.92E+00 0.749
|
|
ETOT 10 -39.609431640084 -8.22E-03 7.84E-03 9.09E-01 0.154
|
|
ETOT 11 -39.610145601588 -7.14E-04 2.30E-04 1.20E+00 0.165
|
|
ETOT 12 -39.609090654446 1.05E-03 4.22E-05 1.04E+00 0.025
|
|
ETOT 13 -39.609374719590 -2.84E-04 4.50E-05 1.33E+00 0.145
|
|
ETOT 14 -39.609330107684 4.46E-05 1.72E-05 1.14E+00 0.057
|
|
ETOT 15 -39.607958072014 1.37E-03 5.89E-04 1.05E+00 0.519
|
|
ETOT 16 -39.608409410706 -4.51E-04 2.54E-03 7.17E-02 0.484
|
|
ETOT 17 -39.608086088850 3.23E-04 2.50E-04 4.26E-02 0.210
|
|
ETOT 18 -39.608116819387 -3.07E-05 2.15E-06 4.48E-02 0.225
|
|
ETOT 19 -39.608101334577 1.55E-05 1.02E-05 2.31E-02 0.177
|
|
ETOT 20 -39.608004501469 9.68E-05 2.49E-05 1.92E-03 0.016
|
|
ETOT 21 -39.608005484855 -9.83E-07 2.30E-06 1.26E-03 0.039
|
|
ETOT 22 -39.608001473769 4.01E-06 6.61E-07 4.03E-05 0.007
|
|
ETOT 23 -39.608001431006 4.28E-08 4.46E-08 3.02E-05 0.005
|
|
ETOT 24 -39.608001353307 7.77E-08 4.34E-08 2.05E-06 0.002
|
|
ETOT 25 -39.608001348263 5.04E-09 3.27E-09 1.55E-07 0.000
|
|
ETOT 26 -39.608001348058 2.05E-10 2.95E-10 9.78E-09 0.000
|
|
ETOT 27 -39.608001348044 1.43E-11 1.98E-10 2.57E-10 0.000
|
|
|
|
At SCF step 27 nres2 = 2.57E-10 < tolvrs= 1.00E-09 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 6.38850536E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 6.38850536E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 6.38850536E-04 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: 1.431E-11, res2: 2.572E-10, residm: 1.980E-10, diffor: null, }
|
|
etotal : -3.96080013E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.47830838E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 6.38850536E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 6.38850536E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 6.38850536E-04, ]
|
|
pressure_GPa: -1.8796E+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 4.617812 4.617827 9.235640 -0.000015
|
|
---------------------------------------------------------------------
|
|
Sum: 4.617812 4.617827 9.235640 -0.000015
|
|
Total magnetization (from the atomic spheres): -0.000015
|
|
Total magnetization (exact up - dn): -0.000014
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 6.269426870610823
|
|
Compensation charge over fine fft grid = 6.269434028892141
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
0.19772 -1.31070 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-1.31070 7.60323 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.04104 0.00000 0.00000 -0.51903 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.04104 0.00000 0.00000 -0.51903 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.04104 0.00000 0.00000 -0.51903 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.51903 0.00000 0.00000 4.96518 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.51903 0.00000 0.00000 4.96518 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.51903 0.00000 0.00000 4.96518 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08712 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08712 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08525 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08712 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.19772 -1.31070 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-1.31070 7.60324 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.04104 0.00000 0.00000 -0.51903 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.04104 0.00000 0.00000 -0.51903 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.04104 0.00000 0.00000 -0.51903 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.51903 0.00000 0.00000 4.96518 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.51903 0.00000 0.00000 4.96518 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.51903 0.00000 0.00000 4.96518 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08712 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08712 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08525 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08712 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
0.65019 0.01469 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.01469 0.00035 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.62641 0.00000 0.00000 0.00650 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.62641 0.00000 0.00000 0.00650 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.62641 0.00000 0.00000 0.00650 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00650 0.00000 0.00000 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00650 0.00000 0.00000 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00650 0.00000 0.00000 0.00007 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.87809 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.87809 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.92272 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.87809 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.65019 0.01469 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.01469 0.00035 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.62641 0.00000 0.00000 0.00650 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.62641 0.00000 0.00000 0.00650 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.62641 0.00000 0.00000 0.00650 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00650 0.00000 0.00000 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00650 0.00000 0.00000 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00650 0.00000 0.00000 0.00007 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.87809 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.87809 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.92272 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.87809 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 22.750E-13; max= 19.795E-11
|
|
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) = 0.24783 Average Vxc (hartree)= -0.41734
|
|
Magnetization (Bohr magneton)= 1.44766809E-05
|
|
Total spin up = 4.99999276E+00 Total spin down = 5.00000724E+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)
|
|
-0.04452 0.16888 0.18776 0.18812 0.21244 0.22383 0.99520 1.11855
|
|
1.12706 1.24236 1.38111 1.46442 1.51362 1.52441
|
|
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)
|
|
-0.04452 0.16888 0.18776 0.18812 0.21244 0.22383 0.99520 1.11855
|
|
1.12706 1.24236 1.38111 1.46442 1.51362 1.52441
|
|
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: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 4.30429711782595E+00
|
|
hartree : 3.64789571106395E+00
|
|
xc : -1.30631113935133E+00
|
|
Ewald energy : -3.44631323032630E+01
|
|
psp_core : 3.86960525806760E+00
|
|
local_psp : -1.18131869442975E+01
|
|
spherical_terms : -3.84501175481160E+00
|
|
internal : -3.96058440547659E+01
|
|
'-kT*entropy' : -2.15349000194710E-03
|
|
total_energy : -3.96079975447678E+01
|
|
total_energy_eV : -1.07778842511661E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 1, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 1.71138779174874E+00
|
|
Ewald energy : -3.44631323032630E+01
|
|
psp_core : 3.86960525806760E+00
|
|
xc_dc : -3.32779647963211E+00
|
|
spherical_terms : -7.39591212496321E+00
|
|
internal : -3.96058478580419E+01
|
|
'-kT*entropy' : -2.15349000194710E-03
|
|
total_energy_dc : -3.96080013480439E+01
|
|
total_energy_dc_eV : -1.07778852860902E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 6.38850536E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 6.38850536E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 6.38850536E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.8796E+01 GPa]
|
|
- sigma(1 1)= 1.87956285E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.87956285E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.87956285E+01 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.vanderbilt.xml
|
|
- pspatm: opening atomic psp file Ni.GGA-PBE-paw.vanderbilt.xml
|
|
- pspatm : Reading pseudopotential header in XML form from Ni.GGA-PBE-paw.vanderbilt.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 -39.613462765060 -3.96E+01 3.16E-07 1.14E-02 0.000
|
|
ETOT 2 -39.613476982717 -1.42E-05 1.12E-08 2.04E-03 0.000
|
|
ETOT 3 -39.613480345900 -3.36E-06 1.29E-06 4.19E-04 0.000
|
|
ETOT 4 -39.613479454225 8.92E-07 1.54E-06 8.37E-05 0.000
|
|
ETOT 5 -39.613479339068 1.15E-07 6.33E-08 3.01E-06 0.000
|
|
ETOT 6 -39.613479348527 -9.46E-09 2.76E-09 8.15E-06 0.000
|
|
ETOT 7 -39.613479345060 3.47E-09 6.55E-10 4.44E-06 0.000
|
|
ETOT 8 -39.613479343071 1.99E-09 5.98E-09 4.50E-08 0.000
|
|
ETOT 9 -39.613479341817 1.25E-09 4.17E-10 5.41E-07 0.000
|
|
ETOT 10 -39.613479342929 -1.11E-09 3.69E-11 8.75E-09 0.000
|
|
ETOT 11 -39.613479342917 1.27E-11 8.11E-12 2.03E-09 0.000
|
|
ETOT 12 -39.613479342919 -2.71E-12 1.64E-12 4.06E-10 0.000
|
|
|
|
At SCF step 12 nres2 = 4.06E-10 < tolvrs= 1.00E-09 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.09863049E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.09863049E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.09863049E-04 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: -2.714E-12, res2: 4.063E-10, residm: 1.644E-12, diffor: null, }
|
|
etotal : -3.96134793E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.47089625E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.09863049E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -1.09863049E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -1.09863049E-04, ]
|
|
pressure_GPa: 3.2323E+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 4.616611 4.616611 9.233223 0.000000
|
|
---------------------------------------------------------------------
|
|
Sum: 4.616611 4.616611 9.233223 0.000000
|
|
Total magnetization (from the atomic spheres): 0.000000
|
|
Total magnetization (exact up - dn): 0.000000
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 6.265657949203702
|
|
Compensation charge over fine fft grid = 6.265660468904765
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
0.19755 -1.30951 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-1.30951 7.59409 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.04100 0.00000 0.00000 -0.51843 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.04100 0.00000 0.00000 -0.51843 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.04100 0.00000 0.00000 -0.51843 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.51843 0.00000 0.00000 4.95576 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.51843 0.00000 0.00000 4.95576 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.51843 0.00000 0.00000 4.95576 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08729 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08729 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08544 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08729 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.19755 -1.30951 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-1.30951 7.59409 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.04100 0.00000 0.00000 -0.51843 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.04100 0.00000 0.00000 -0.51843 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.04100 0.00000 0.00000 -0.51843 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.51843 0.00000 0.00000 4.95576 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.51843 0.00000 0.00000 4.95576 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.51843 0.00000 0.00000 4.95576 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08729 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08729 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08544 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08729 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
0.64606 0.01420 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.01420 0.00033 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.61608 0.00000 0.00000 0.00602 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.61608 0.00000 0.00000 0.00602 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.61608 0.00000 0.00000 0.00602 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00602 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00602 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00602 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.88081 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.88081 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.92553 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.88081 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.64606 0.01420 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.01420 0.00033 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.61608 0.00000 0.00000 0.00602 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.61608 0.00000 0.00000 0.00602 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.61608 0.00000 0.00000 0.00602 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00602 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00602 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00602 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.88081 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.88081 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.92553 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.88081 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 62.559E-15; max= 16.445E-13
|
|
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) = 0.24709 Average Vxc (hartree)= -0.41761
|
|
Magnetization (Bohr magneton)= 6.82841694E-08
|
|
Total spin up = 5.00000003E+00 Total spin down = 4.99999997E+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)
|
|
-0.04502 0.16804 0.18674 0.18702 0.21119 0.22275 0.99432 1.11779
|
|
1.12636 1.24160 1.38040 1.46326 1.51232 1.52314
|
|
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)
|
|
-0.04502 0.16804 0.18674 0.18702 0.21119 0.22275 0.99432 1.11779
|
|
1.12636 1.24160 1.38040 1.46326 1.51232 1.52314
|
|
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 : 4.32835518901552E+00
|
|
hartree : 3.66293984106949E+00
|
|
xc : -1.30782709990457E+00
|
|
Ewald energy : -3.44631323032630E+01
|
|
psp_core : 3.86960525806760E+00
|
|
local_psp : -1.18380994857182E+01
|
|
spherical_terms : -3.86314102339748E+00
|
|
internal : -3.96112996241306E+01
|
|
'-kT*entropy' : -2.17648660769865E-03
|
|
total_energy : -3.96134761107383E+01
|
|
total_energy_eV : -1.07793750447824E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 2, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 1.70438261866390E+00
|
|
Ewald energy : -3.44631323032630E+01
|
|
psp_core : 3.86960525806760E+00
|
|
xc_dc : -3.34251212701815E+00
|
|
spherical_terms : -7.37964630276199E+00
|
|
internal : -3.96113028563116E+01
|
|
'-kT*entropy' : -2.17648660769865E-03
|
|
total_energy_dc : -3.96134793429193E+01
|
|
total_energy_dc_eV : -1.07793759243036E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.09863049E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.09863049E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.09863049E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 3.2323E+00 GPa]
|
|
- sigma(1 1)= -3.23228194E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -3.23228194E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -3.23228194E+00 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.vanderbilt.xml
|
|
- pspatm: opening atomic psp file Ni.GGA-PBE-paw.vanderbilt.xml
|
|
- pspatm : Reading pseudopotential header in XML form from Ni.GGA-PBE-paw.vanderbilt.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 -39.616631123622 -3.96E+01 5.87E-06 4.13E-03 0.000
|
|
ETOT 2 -39.616655653134 -2.45E-05 3.35E-07 2.34E-02 0.000
|
|
ETOT 3 -39.616646003767 9.65E-06 5.55E-07 1.87E-02 0.000
|
|
ETOT 4 -39.616615563650 3.04E-05 2.02E-05 1.42E-04 0.000
|
|
ETOT 5 -39.616615497390 6.63E-08 1.67E-07 2.33E-06 0.000
|
|
ETOT 6 -39.616615526970 -2.96E-08 8.48E-09 9.57E-07 0.000
|
|
ETOT 7 -39.616615531544 -4.57E-09 1.47E-09 9.75E-07 0.000
|
|
ETOT 8 -39.616615528164 3.38E-09 1.72E-09 3.79E-08 0.000
|
|
ETOT 9 -39.616615527923 2.41E-10 2.06E-10 4.87E-09 0.000
|
|
ETOT 10 -39.616615527889 3.41E-11 2.81E-11 8.70E-10 0.000
|
|
|
|
At SCF step 10 nres2 = 8.70E-10 < tolvrs= 1.00E-09 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.27170191E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.27170191E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.27170191E-04 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: 3.414E-11, res2: 8.701E-10, residm: 2.810E-11, diffor: null, }
|
|
etotal : -3.96166155E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.48525507E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.27170191E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.27170191E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.27170191E-04, ]
|
|
pressure_GPa: -3.7415E+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 4.612492 4.612491 9.224983 0.000001
|
|
---------------------------------------------------------------------
|
|
Sum: 4.612492 4.612491 9.224983 0.000001
|
|
Total magnetization (from the atomic spheres): 0.000001
|
|
Total magnetization (exact up - dn): 0.000001
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 6.271188495319416
|
|
Compensation charge over fine fft grid = 6.271198622156575
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
0.19786 -1.31130 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-1.31130 7.60698 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.04109 0.00000 0.00000 -0.51944 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.04109 0.00000 0.00000 -0.51944 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.04109 0.00000 0.00000 -0.51944 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.51944 0.00000 0.00000 4.96999 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.51944 0.00000 0.00000 4.96999 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.51944 0.00000 0.00000 4.96999 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08594 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08594 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08409 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08594 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.19786 -1.31130 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-1.31130 7.60698 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.04109 0.00000 0.00000 -0.51944 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.04109 0.00000 0.00000 -0.51944 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.04109 0.00000 0.00000 -0.51944 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.51944 0.00000 0.00000 4.96999 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.51944 0.00000 0.00000 4.96999 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.51944 0.00000 0.00000 4.96999 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08594 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08594 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08409 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08594 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
0.64979 0.01447 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.01447 0.00034 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.61876 0.00000 0.00000 0.00597 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.61876 0.00000 0.00000 0.00597 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.61876 0.00000 0.00000 0.00597 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00597 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00597 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00597 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.87532 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.87532 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.92050 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.87532 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.64979 0.01447 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.01447 0.00034 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.61876 0.00000 0.00000 0.00597 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.61876 0.00000 0.00000 0.00597 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.61876 0.00000 0.00000 0.00597 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00597 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00597 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00597 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.87532 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.87532 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.92050 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.87532 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 81.620E-13; max= 28.099E-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) = 0.24853 Average Vxc (hartree)= -0.41760
|
|
Magnetization (Bohr magneton)= 1.12816705E-06
|
|
Total spin up = 5.00000056E+00 Total spin down = 4.99999944E+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)
|
|
-0.04462 0.16882 0.18772 0.18802 0.21241 0.22405 0.99499 1.11806
|
|
1.12693 1.24175 1.38021 1.46133 1.51079 1.52180
|
|
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)
|
|
-0.04462 0.16882 0.18772 0.18802 0.21241 0.22405 0.99499 1.11806
|
|
1.12693 1.24175 1.38021 1.46133 1.51079 1.52180
|
|
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: 3, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 4.27785751459659E+00
|
|
hartree : 3.64459400152993E+00
|
|
xc : -1.30440108406903E+00
|
|
Ewald energy : -3.44631323032630E+01
|
|
psp_core : 3.86960525806760E+00
|
|
local_psp : -1.18089676606023E+01
|
|
spherical_terms : -3.82999399416173E+00
|
|
internal : -3.96144382679019E+01
|
|
'-kT*entropy' : -2.17054870944974E-03
|
|
total_energy : -3.96166088166113E+01
|
|
total_energy_eV : -1.07802274974027E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 3, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 1.71217628132104E+00
|
|
Ewald energy : -3.44631323032630E+01
|
|
psp_core : 3.86960525806760E+00
|
|
xc_dc : -3.32491023452173E+00
|
|
spherical_terms : -7.40818398078307E+00
|
|
internal : -3.96144449791791E+01
|
|
'-kT*entropy' : -2.17054870944974E-03
|
|
total_energy_dc : -3.96166155278886E+01
|
|
total_energy_dc_eV : -1.07802293236341E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.27170191E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.27170191E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.27170191E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.7415E+00 GPa]
|
|
- sigma(1 1)= 3.74147555E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 3.74147555E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 3.74147555E+00 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.vanderbilt.xml
|
|
- pspatm: opening atomic psp file Ni.GGA-PBE-paw.vanderbilt.xml
|
|
- pspatm : Reading pseudopotential header in XML form from Ni.GGA-PBE-paw.vanderbilt.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 -39.620686297806 -3.96E+01 7.78E-06 4.71E-03 0.000
|
|
ETOT 2 -39.620741007365 -5.47E-05 8.97E-07 3.96E-02 0.000
|
|
ETOT 3 -39.620700209168 4.08E-05 9.43E-06 2.11E-02 0.000
|
|
ETOT 4 -39.620665051147 3.52E-05 3.92E-05 7.64E-05 0.000
|
|
ETOT 5 -39.620665381210 -3.30E-07 1.02E-07 2.01E-06 0.000
|
|
ETOT 6 -39.620665400153 -1.89E-08 6.17E-09 1.58E-06 0.000
|
|
ETOT 7 -39.620665413382 -1.32E-08 1.08E-08 1.91E-06 0.000
|
|
ETOT 8 -39.620665403765 9.62E-09 7.69E-09 5.77E-08 0.000
|
|
ETOT 9 -39.620665404585 -8.19E-10 2.08E-10 1.72E-07 0.000
|
|
ETOT 10 -39.620665403643 9.41E-10 3.09E-10 4.84E-08 0.000
|
|
ETOT 11 -39.620665403356 2.87E-10 3.59E-10 1.44E-09 0.000
|
|
ETOT 12 -39.620665403357 -5.68E-13 1.43E-11 3.95E-10 0.000
|
|
|
|
At SCF step 12 nres2 = 3.95E-10 < tolvrs= 1.00E-09 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 8.52633369E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 8.52633369E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 8.52633369E-05 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: -5.684E-13, res2: 3.954E-10, residm: 1.428E-11, diffor: null, }
|
|
etotal : -3.96206654E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.50380817E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 8.52633369E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 8.52633369E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 8.52633369E-05, ]
|
|
pressure_GPa: -2.5085E+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 4.606468 4.606468 9.212937 0.000000
|
|
---------------------------------------------------------------------
|
|
Sum: 4.606468 4.606468 9.212937 0.000000
|
|
Total magnetization (from the atomic spheres): 0.000000
|
|
Total magnetization (exact up - dn): 0.000000
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 6.277037419265876
|
|
Compensation charge over fine fft grid = 6.277054943077509
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
0.19819 -1.31318 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-1.31318 7.62031 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.04119 0.00000 0.00000 -0.52053 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.04119 0.00000 0.00000 -0.52053 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.04119 0.00000 0.00000 -0.52053 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.52053 0.00000 0.00000 4.98503 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.52053 0.00000 0.00000 4.98503 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.52053 0.00000 0.00000 4.98503 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08421 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08421 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08234 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08421 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.19819 -1.31318 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-1.31318 7.62031 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.04119 0.00000 0.00000 -0.52053 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.04119 0.00000 0.00000 -0.52053 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.04119 0.00000 0.00000 -0.52053 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.52053 0.00000 0.00000 4.98503 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.52053 0.00000 0.00000 4.98503 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.52053 0.00000 0.00000 4.98503 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08421 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08421 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08234 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08421 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
0.65364 0.01478 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.01478 0.00035 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.62541 0.00000 0.00000 0.00605 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.62541 0.00000 0.00000 0.00605 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.62541 0.00000 0.00000 0.00605 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00605 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00605 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00605 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.86900 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.86900 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.91453 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.86900 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.65364 0.01478 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.01478 0.00035 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.62541 0.00000 0.00000 0.00605 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.62541 0.00000 0.00000 0.00605 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.62541 0.00000 0.00000 0.00605 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00605 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00605 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00605 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.86900 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.86900 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.91453 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.86900 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.246E-13; max= 14.276E-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) = 0.25038 Average Vxc (hartree)= -0.41767
|
|
Magnetization (Bohr magneton)= 2.29453718E-08
|
|
Total spin up = 5.00000001E+00 Total spin down = 4.99999999E+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)
|
|
-0.04428 0.17009 0.18916 0.18943 0.21401 0.22576 0.99565 1.11835
|
|
1.12759 1.24196 1.38050 1.46090 1.50981 1.52106
|
|
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)
|
|
-0.04428 0.17009 0.18916 0.18943 0.21401 0.22576 0.99565 1.11835
|
|
1.12759 1.24196 1.38050 1.46090 1.50981 1.52106
|
|
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: 4, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 4.22055823258770E+00
|
|
hartree : 3.62587931830494E+00
|
|
xc : -1.30059355997329E+00
|
|
Ewald energy : -3.44631323032630E+01
|
|
psp_core : 3.86960525806760E+00
|
|
local_psp : -1.17794663773145E+01
|
|
spherical_terms : -3.79136834460706E+00
|
|
internal : -3.96185177761975E+01
|
|
'-kT*entropy' : -2.16097506662117E-03
|
|
total_energy : -3.96206787512642E+01
|
|
total_energy_eV : -1.07813349829439E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 4, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 1.72221192702409E+00
|
|
Ewald energy : -3.44631323032630E+01
|
|
psp_core : 3.86960525806760E+00
|
|
xc_dc : -3.30698468538783E+00
|
|
spherical_terms : -7.44020462473084E+00
|
|
internal : -3.96185044282899E+01
|
|
'-kT*entropy' : -2.16097506662117E-03
|
|
total_energy_dc : -3.96206654033566E+01
|
|
total_energy_dc_eV : -1.07813313507936E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 8.52633369E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 8.52633369E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 8.52633369E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -2.5085E+00 GPa]
|
|
- sigma(1 1)= 2.50853356E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 2.50853356E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 2.50853356E+00 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.vanderbilt.xml
|
|
- pspatm: opening atomic psp file Ni.GGA-PBE-paw.vanderbilt.xml
|
|
- pspatm : Reading pseudopotential header in XML form from Ni.GGA-PBE-paw.vanderbilt.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 -39.622870987127 -3.96E+01 2.49E-06 2.74E-03 0.000
|
|
ETOT 2 -39.622895442717 -2.45E-05 3.84E-07 1.18E-02 0.000
|
|
ETOT 3 -39.622876023606 1.94E-05 1.59E-05 2.66E-03 0.000
|
|
ETOT 4 -39.622873704465 2.32E-06 3.63E-06 5.01E-05 0.000
|
|
ETOT 5 -39.622873721508 -1.70E-08 8.67E-08 4.59E-07 0.000
|
|
ETOT 6 -39.622873733337 -1.18E-08 3.15E-09 3.05E-07 0.000
|
|
ETOT 7 -39.622873734293 -9.56E-10 5.03E-10 7.32E-08 0.000
|
|
ETOT 8 -39.622873733946 3.47E-10 3.60E-10 5.59E-09 0.000
|
|
ETOT 9 -39.622873733932 1.43E-11 5.42E-11 1.22E-09 0.000
|
|
ETOT 10 -39.622873733931 7.53E-13 1.16E-11 5.29E-10 0.000
|
|
|
|
At SCF step 10 nres2 = 5.29E-10 < tolvrs= 1.00E-09 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.77597078E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -3.77597078E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -3.77597078E-05 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: 7.532E-13, res2: 5.289E-10, residm: 1.159E-11, diffor: null, }
|
|
etotal : -3.96228737E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.51377855E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -3.77597078E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -3.77597078E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -3.77597078E-05, ]
|
|
pressure_GPa: 1.1109E+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 4.602812 4.602812 9.205625 0.000000
|
|
---------------------------------------------------------------------
|
|
Sum: 4.602812 4.602812 9.205625 0.000000
|
|
Total magnetization (from the atomic spheres): 0.000000
|
|
Total magnetization (exact up - dn): 0.000000
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 6.279927582551717
|
|
Compensation charge over fine fft grid = 6.279939996135083
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
0.19836 -1.31415 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-1.31415 7.62718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.04124 0.00000 0.00000 -0.52109 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.04124 0.00000 0.00000 -0.52109 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.04124 0.00000 0.00000 -0.52109 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.52109 0.00000 0.00000 4.99274 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.52109 0.00000 0.00000 4.99274 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.52109 0.00000 0.00000 4.99274 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08330 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08330 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08142 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08330 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.19836 -1.31415 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-1.31415 7.62718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.04124 0.00000 0.00000 -0.52109 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.04124 0.00000 0.00000 -0.52109 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.04124 0.00000 0.00000 -0.52109 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.52109 0.00000 0.00000 4.99274 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.52109 0.00000 0.00000 4.99274 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.52109 0.00000 0.00000 4.99274 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08330 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08330 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08142 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08330 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
0.65619 0.01499 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.01499 0.00036 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.62877 0.00000 0.00000 0.00609 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.62877 0.00000 0.00000 0.00609 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.62877 0.00000 0.00000 0.00609 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00609 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00609 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00609 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.86533 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.86533 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.91143 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.86533 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.65619 0.01499 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.01499 0.00036 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.62877 0.00000 0.00000 0.00609 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.62877 0.00000 0.00000 0.00609 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.62877 0.00000 0.00000 0.00609 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00609 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00609 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00609 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.86533 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.86533 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.91143 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.86533 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 90.379E-14; max= 11.591E-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) = 0.25138 Average Vxc (hartree)= -0.41773
|
|
Magnetization (Bohr magneton)= 1.92604373E-07
|
|
Total spin up = 5.00000010E+00 Total spin down = 4.99999990E+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)
|
|
-0.04416 0.17052 0.18980 0.19008 0.21485 0.22667 0.99593 1.11839
|
|
1.12780 1.24196 1.38021 1.45944 1.50854 1.51993
|
|
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)
|
|
-0.04416 0.17052 0.18980 0.19008 0.21485 0.22667 0.99593 1.11839
|
|
1.12780 1.24196 1.38021 1.45944 1.50854 1.51993
|
|
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: 5, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 4.19001106960397E+00
|
|
hartree : 3.61618186884865E+00
|
|
xc : -1.29863364017750E+00
|
|
Ewald energy : -3.44631323032630E+01
|
|
psp_core : 3.86960525806760E+00
|
|
local_psp : -1.17642263781024E+01
|
|
spherical_terms : -3.77052484641420E+00
|
|
internal : -3.96207189714368E+01
|
|
'-kT*entropy' : -2.15719810850234E-03
|
|
total_energy : -3.96228761695453E+01
|
|
total_energy_eV : -1.07819329308674E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 5, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 1.72736196213607E+00
|
|
Ewald energy : -3.44631323032630E+01
|
|
psp_core : 3.86960525806760E+00
|
|
xc_dc : -3.29766663966952E+00
|
|
spherical_terms : -7.45688481309389E+00
|
|
internal : -3.96207165358227E+01
|
|
'-kT*entropy' : -2.15719810850234E-03
|
|
total_energy_dc : -3.96228737339312E+01
|
|
total_energy_dc_eV : -1.07819322681031E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.77597078E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -3.77597078E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -3.77597078E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.1109E+00 GPa]
|
|
- sigma(1 1)= -1.11092877E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.11092877E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.11092877E+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.vanderbilt.xml
|
|
- pspatm: opening atomic psp file Ni.GGA-PBE-paw.vanderbilt.xml
|
|
- pspatm : Reading pseudopotential header in XML form from Ni.GGA-PBE-paw.vanderbilt.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 -39.623391236207 -3.96E+01 5.68E-07 4.26E-04 0.000
|
|
ETOT 2 -39.623394201692 -2.97E-06 3.30E-08 7.78E-04 0.000
|
|
ETOT 3 -39.623392916876 1.28E-06 3.90E-06 2.87E-05 0.000
|
|
ETOT 4 -39.623393026479 -1.10E-07 2.37E-07 6.74E-06 0.000
|
|
ETOT 5 -39.623393017899 8.58E-09 1.95E-08 5.22E-08 0.000
|
|
ETOT 6 -39.623393021128 -3.23E-09 1.02E-09 1.34E-08 0.000
|
|
ETOT 7 -39.623393021149 -2.09E-11 2.41E-10 1.58E-08 0.000
|
|
ETOT 8 -39.623393021151 -1.39E-12 2.21E-11 8.25E-10 0.000
|
|
|
|
At SCF step 8 nres2 = 8.25E-10 < tolvrs= 1.00E-09 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -9.49479264E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -9.49479264E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -9.49479264E-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: -1.386E-12, res2: 8.248E-10, residm: 2.207E-11, diffor: null, }
|
|
etotal : -3.96233930E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.51616224E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -9.49479264E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -9.49479264E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -9.49479264E-05, ]
|
|
pressure_GPa: 2.7935E+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 4.601827 4.601822 9.203649 0.000005
|
|
---------------------------------------------------------------------
|
|
Sum: 4.601827 4.601822 9.203649 0.000005
|
|
Total magnetization (from the atomic spheres): 0.000005
|
|
Total magnetization (exact up - dn): 0.000005
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 6.280613942097299
|
|
Compensation charge over fine fft grid = 6.280613521285726
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
0.19840 -1.31441 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-1.31441 7.62898 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.04125 0.00000 0.00000 -0.52123 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.04125 0.00000 0.00000 -0.52123 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.04125 0.00000 0.00000 -0.52123 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.52123 0.00000 0.00000 4.99471 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.52123 0.00000 0.00000 4.99471 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.52123 0.00000 0.00000 4.99471 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08309 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08309 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08120 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08309 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.19840 -1.31441 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-1.31441 7.62898 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.04125 0.00000 0.00000 -0.52123 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.04125 0.00000 0.00000 -0.52123 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.04125 0.00000 0.00000 -0.52123 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.52123 0.00000 0.00000 4.99471 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.52123 0.00000 0.00000 4.99471 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.52123 0.00000 0.00000 4.99471 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08309 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08309 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08120 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08309 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
0.65692 0.01506 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.01506 0.00036 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.62990 0.00000 0.00000 0.00611 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.62990 0.00000 0.00000 0.00611 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.62990 0.00000 0.00000 0.00611 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00611 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00611 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00611 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.86430 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.86430 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.91057 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.86430 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.65692 0.01506 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.01506 0.00036 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.62990 0.00000 0.00000 0.00611 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.62990 0.00000 0.00000 0.00611 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.62990 0.00000 0.00000 0.00611 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00611 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00611 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00611 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.86430 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.86430 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.91057 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.86430 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 35.039E-14; max= 22.073E-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) = 0.25162 Average Vxc (hartree)= -0.41776
|
|
Magnetization (Bohr magneton)= 4.61652719E-06
|
|
Total spin up = 5.00000231E+00 Total spin down = 4.99999769E+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)
|
|
-0.04414 0.17063 0.18996 0.19024 0.21505 0.22689 0.99598 1.11837
|
|
1.12783 1.24192 1.38009 1.45898 1.50805 1.51942
|
|
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)
|
|
-0.04414 0.17063 0.18996 0.19024 0.21505 0.22689 0.99598 1.11837
|
|
1.12783 1.24192 1.38009 1.45898 1.50805 1.51942
|
|
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: 6, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 4.18194269285962E+00
|
|
hartree : 3.61355733663294E+00
|
|
xc : -1.29815337473717E+00
|
|
Ewald energy : -3.44631323032630E+01
|
|
psp_core : 3.86960525806760E+00
|
|
local_psp : -1.17601024956031E+01
|
|
spherical_terms : -3.76492727643411E+00
|
|
internal : -3.96212101624772E+01
|
|
'-kT*entropy' : -2.15654404478091E-03
|
|
total_energy : -3.96233667065220E+01
|
|
total_energy_eV : -1.07820664127671E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 6, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 1.72855596107153E+00
|
|
Ewald energy : -3.44631323032630E+01
|
|
psp_core : 3.86960525806760E+00
|
|
xc_dc : -3.29512125149620E+00
|
|
spherical_terms : -7.46114414148597E+00
|
|
internal : -3.96212364771060E+01
|
|
'-kT*entropy' : -2.15654404478091E-03
|
|
total_energy_dc : -3.96233930211508E+01
|
|
total_energy_dc_eV : -1.07820735733418E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -9.49479264E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -9.49479264E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -9.49479264E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 2.7935E+00 GPa]
|
|
- sigma(1 1)= -2.79346397E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -2.79346397E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -2.79346397E+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.vanderbilt.xml
|
|
- pspatm: opening atomic psp file Ni.GGA-PBE-paw.vanderbilt.xml
|
|
- pspatm : Reading pseudopotential header in XML form from Ni.GGA-PBE-paw.vanderbilt.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 -39.623440751738 -3.96E+01 2.10E-08 6.59E-06 0.000
|
|
ETOT 2 -39.623440784117 -3.24E-08 1.25E-10 1.22E-06 0.000
|
|
ETOT 3 -39.623440792732 -8.61E-09 2.04E-08 1.82E-06 0.000
|
|
ETOT 4 -39.623440787273 5.46E-09 1.33E-08 1.59E-08 0.000
|
|
ETOT 5 -39.623440787276 -2.83E-12 2.65E-11 1.08E-09 0.000
|
|
ETOT 6 -39.623440787267 8.41E-12 1.09E-11 2.51E-09 0.000
|
|
ETOT 7 -39.623440787277 -9.59E-12 2.26E-12 4.56E-10 0.000
|
|
|
|
At SCF step 7 nres2 = 4.56E-10 < tolvrs= 1.00E-09 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.02563565E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.02563565E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.02563565E-04 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: -9.585E-12, res2: 4.557E-10, residm: 2.258E-12, diffor: null, }
|
|
etotal : -3.96234408E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.51608049E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.02563565E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -1.02563565E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -1.02563565E-04, ]
|
|
pressure_GPa: 3.0175E+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 4.601799 4.601798 9.203596 0.000001
|
|
---------------------------------------------------------------------
|
|
Sum: 4.601799 4.601798 9.203596 0.000001
|
|
Total magnetization (from the atomic spheres): 0.000001
|
|
Total magnetization (exact up - dn): 0.000001
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 6.280627964691946
|
|
Compensation charge over fine fft grid = 6.280640433135980
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
0.19841 -1.31442 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-1.31442 7.62907 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.04125 0.00000 0.00000 -0.52123 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.04125 0.00000 0.00000 -0.52123 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.04125 0.00000 0.00000 -0.52123 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.52123 0.00000 0.00000 4.99479 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.52123 0.00000 0.00000 4.99479 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.52123 0.00000 0.00000 4.99479 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08309 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08309 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08120 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08309 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.19841 -1.31442 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-1.31442 7.62907 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.04125 0.00000 0.00000 -0.52123 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.04125 0.00000 0.00000 -0.52123 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.04125 0.00000 0.00000 -0.52123 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.52123 0.00000 0.00000 4.99479 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.52123 0.00000 0.00000 4.99479 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.52123 0.00000 0.00000 4.99479 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08309 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08309 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08120 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08309 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
0.65699 0.01506 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.01506 0.00036 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.62991 0.00000 0.00000 0.00611 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.62991 0.00000 0.00000 0.00611 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.62991 0.00000 0.00000 0.00611 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00611 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00611 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00611 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.86425 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.86425 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.91053 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.86425 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.65699 0.01506 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.01506 0.00036 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.62991 0.00000 0.00000 0.00611 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.62991 0.00000 0.00000 0.00611 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.62991 0.00000 0.00000 0.00611 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00611 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00611 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00611 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.86425 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.86425 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.91053 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.86425 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 37.760E-14; max= 22.582E-13
|
|
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) = 0.25161 Average Vxc (hartree)= -0.41776
|
|
Magnetization (Bohr magneton)= 1.22358915E-06
|
|
Total spin up = 5.00000061E+00 Total spin down = 4.99999939E+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)
|
|
-0.04415 0.17063 0.18995 0.19024 0.21505 0.22689 0.99597 1.11837
|
|
1.12783 1.24191 1.38007 1.45891 1.50798 1.51937
|
|
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)
|
|
-0.04415 0.17063 0.18995 0.19024 0.21505 0.22689 0.99597 1.11837
|
|
1.12783 1.24191 1.38007 1.45891 1.50798 1.51937
|
|
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: 7, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 4.18158826554681E+00
|
|
hartree : 3.61342334423864E+00
|
|
xc : -1.29813391098385E+00
|
|
Ewald energy : -3.44631323032630E+01
|
|
psp_core : 3.86960525806760E+00
|
|
local_psp : -1.17598930775453E+01
|
|
spherical_terms : -3.76474663838842E+00
|
|
internal : -3.96212890623274E+01
|
|
'-kT*entropy' : -2.15693001906207E-03
|
|
total_energy : -3.96234459923465E+01
|
|
total_energy_eV : -1.07820879875372E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 7, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 1.72848953789510E+00
|
|
Ewald energy : -3.44631323032630E+01
|
|
psp_core : 3.86960525806760E+00
|
|
xc_dc : -3.29498835626638E+00
|
|
spherical_terms : -7.46125799369125E+00
|
|
internal : -3.96212838572579E+01
|
|
'-kT*entropy' : -2.15693001906207E-03
|
|
total_energy_dc : -3.96234407872769E+01
|
|
total_energy_dc_eV : -1.07820865711657E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.02563565E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.02563565E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.02563565E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 3.0175E+00 GPa]
|
|
- sigma(1 1)= -3.01752377E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -3.01752377E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -3.01752377E+00 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.vanderbilt.xml
|
|
- pspatm: opening atomic psp file Ni.GGA-PBE-paw.vanderbilt.xml
|
|
- pspatm : Reading pseudopotential header in XML form from Ni.GGA-PBE-paw.vanderbilt.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 -39.623490777865 -3.96E+01 7.24E-11 3.39E-05 0.000
|
|
ETOT 2 -39.623490973158 -1.95E-07 1.15E-10 3.76E-06 0.000
|
|
ETOT 3 -39.623491000578 -2.74E-08 1.15E-08 1.44E-06 0.000
|
|
ETOT 4 -39.623490996856 3.72E-09 6.09E-09 1.80E-08 0.000
|
|
ETOT 5 -39.623490997069 -2.13E-10 7.03E-11 1.26E-08 0.000
|
|
ETOT 6 -39.623490997047 2.27E-11 1.81E-11 2.60E-09 0.000
|
|
ETOT 7 -39.623490997051 -4.27E-12 3.15E-12 3.56E-09 0.000
|
|
ETOT 8 -39.623490997041 1.00E-11 9.55E-12 4.94E-10 0.000
|
|
|
|
At SCF step 8 nres2 = 4.94E-10 < tolvrs= 1.00E-09 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -9.69901592E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -9.69901592E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -9.69901592E-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: 1.005E-11, res2: 4.942E-10, residm: 9.548E-12, diffor: null, }
|
|
etotal : -3.96234910E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.51614864E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -9.69901592E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -9.69901592E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -9.69901592E-05, ]
|
|
pressure_GPa: 2.8535E+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 4.601720 4.601720 9.203439 -0.000000
|
|
---------------------------------------------------------------------
|
|
Sum: 4.601720 4.601720 9.203439 -0.000000
|
|
Total magnetization (from the atomic spheres): -0.000000
|
|
Total magnetization (exact up - dn): -0.000000
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 6.280655040595089
|
|
Compensation charge over fine fft grid = 6.280665463357218
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
0.19841 -1.31442 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-1.31442 7.62909 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.04125 0.00000 0.00000 -0.52124 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.04125 0.00000 0.00000 -0.52124 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.04125 0.00000 0.00000 -0.52124 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.52124 0.00000 0.00000 4.99482 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.52124 0.00000 0.00000 4.99482 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.52124 0.00000 0.00000 4.99482 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08307 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08307 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08119 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08307 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.19841 -1.31442 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-1.31442 7.62909 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.04125 0.00000 0.00000 -0.52124 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.04125 0.00000 0.00000 -0.52124 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.04125 0.00000 0.00000 -0.52124 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.52124 0.00000 0.00000 4.99482 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.52124 0.00000 0.00000 4.99482 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.52124 0.00000 0.00000 4.99482 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08307 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08307 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08119 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08307 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
0.65687 0.01505 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.01505 0.00036 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.62987 0.00000 0.00000 0.00611 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.62987 0.00000 0.00000 0.00611 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.62987 0.00000 0.00000 0.00611 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00611 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00611 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00611 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.86426 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.86426 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.91054 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.86426 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.65687 0.01505 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.01505 0.00036 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.62987 0.00000 0.00000 0.00611 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.62987 0.00000 0.00000 0.00611 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.62987 0.00000 0.00000 0.00611 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00611 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00611 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00611 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.86426 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.86426 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.91054 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.86426 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 30.709E-13; max= 95.483E-13
|
|
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) = 0.25161 Average Vxc (hartree)= -0.41776
|
|
Magnetization (Bohr magneton)= 2.15927978E-08
|
|
Total spin up = 4.99999999E+00 Total spin down = 5.00000001E+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)
|
|
-0.04414 0.17064 0.18996 0.19024 0.21506 0.22689 0.99598 1.11838
|
|
1.12784 1.24192 1.38007 1.45891 1.50799 1.51938
|
|
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)
|
|
-0.04414 0.17064 0.18996 0.19024 0.21506 0.22689 0.99598 1.11838
|
|
1.12784 1.24192 1.38007 1.45891 1.50799 1.51938
|
|
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: 8, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 4.18149584554362E+00
|
|
hartree : 3.61343575811131E+00
|
|
xc : -1.29809508948920E+00
|
|
Ewald energy : -3.44631323032630E+01
|
|
psp_core : 3.86960525806760E+00
|
|
local_psp : -1.17599303314492E+01
|
|
spherical_terms : -3.76472004957593E+00
|
|
internal : -3.96213409120548E+01
|
|
'-kT*entropy' : -2.15698344727117E-03
|
|
total_energy : -3.96234978955021E+01
|
|
total_energy_eV : -1.07821021111041E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 8, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 1.72855576452109E+00
|
|
Ewald energy : -3.44631323032630E+01
|
|
psp_core : 3.86960525806760E+00
|
|
xc_dc : -3.29501737421374E+00
|
|
spherical_terms : -7.46134535870549E+00
|
|
internal : -3.96213340135935E+01
|
|
'-kT*entropy' : -2.15698344727117E-03
|
|
total_energy_dc : -3.96234909970408E+01
|
|
total_energy_dc_eV : -1.07821002339373E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -9.69901592E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -9.69901592E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -9.69901592E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 2.8535E+00 GPa]
|
|
- sigma(1 1)= -2.85354852E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -2.85354852E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -2.85354852E+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 -3.9608001348E+01
|
|
etotal2 -3.9613479343E+01
|
|
etotal3 -3.9616615528E+01
|
|
etotal4 -3.9620665403E+01
|
|
etotal5 -3.9622873734E+01
|
|
etotal6 -3.9623393021E+01
|
|
etotal7 -3.9623440787E+01
|
|
etotal8 -3.9623490997E+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
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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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1.000000 1.000000 1.000000 1.000000 0.999382 0.001217
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1.000000 1.000000 1.000000 0.998714 0.562949 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 0.001528
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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 0.999356 0.000000
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1.000000 1.000000 1.000000 0.999999 0.685439 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 0.992861 0.839212 0.223800 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 0.997968 0.290920 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 0.319483 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 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 0.806281 0.806281
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000
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occopt 7
|
|
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 6.3885053614E-04 6.3885053614E-04 6.3885053614E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 -1.0986304858E-04 -1.0986304858E-04 -1.0986304858E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten3 1.2717019059E-04 1.2717019059E-04 1.2717019059E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten4 8.5263336938E-05 8.5263336938E-05 8.5263336938E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten5 -3.7759707831E-05 -3.7759707831E-05 -3.7759707831E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten6 -9.4947926389E-05 -9.4947926389E-05 -9.4947926389E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten7 -1.0256356550E-04 -1.0256356550E-04 -1.0256356550E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten8 -9.6990159186E-05 -9.6990159186E-05 -9.6990159186E-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
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================================================================================
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- Timing analysis has been suppressed with timopt=0
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================================================================================
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Suggested references for the acknowledgment of ABINIT usage.
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The users of ABINIT have little formal obligations with respect to the ABINIT group
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(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
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However, it is common practice in the scientific literature,
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to acknowledge the efforts of people that have made the research possible.
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In this spirit, please find below suggested citations of work written by ABINIT developers,
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corresponding to implementations inside of ABINIT that you have used in the present run.
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Note also that it will be of great value to readers of publications presenting these results,
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to read papers enabling them to understand the theoretical formalism and details
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of the ABINIT implementation.
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For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
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-
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- [1] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
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- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
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- Comment: PAW calculations. Strong suggestion to cite this paper.
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
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-
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- [2] Libxc: A library of exchange and correlation functionals for density functional theory.
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- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
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- Comment: to be cited when LibXC is used (negative value of ixc)
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- Strong suggestion to cite this paper.
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- 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 .
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- The licence allows the authors to put it on the Web.
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
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-
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- [4] Recent developments in the ABINIT software package.
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- Computer Phys. Comm. 205, 106 (2016).
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- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
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- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
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- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
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- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
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- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
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- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
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- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
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- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
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- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
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- B.Xu, A.Zhou, J.W.Zwanziger.
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- Comment: the fourth generic paper describing the ABINIT project.
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- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
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- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
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- The licence allows the authors to put it on the Web.
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
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-
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- [5] ABINIT: First-principles approach of materials and nanosystem properties.
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- Computer Phys. Comm. 180, 2582-2615 (2009).
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- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
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- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
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- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
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- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
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- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
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- Comment: the third 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/ABINIT_CPC_v10.pdf .
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- The licence allows the authors to put it on the Web.
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
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-
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- Proc. 0 individual time (sec): cpu= 469.8 wall= 135.4
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================================================================================
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Calculation completed.
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.Delivered 55 WARNINGs and 31 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 469.8 wall= 135.4
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