mirror of https://github.com/abinit/abinit.git
3215 lines
224 KiB
Plaintext
3215 lines
224 KiB
Plaintext
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.Version 10.1.4.5 of ABINIT, released Sep 2024.
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.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ABINIT comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Fri 13 Sep 2024.
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- ( at 19h15 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v9_t02/t02.abi
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- output file -> t02.abo
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- root for input files -> t02i
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- root for output files -> t02o
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DATASET 1 : the unit cell is not primitive
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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 = 7 lmnmax = 18
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lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 2 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 96 n1xccc = 1 ntypat = 1
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occopt = 7 xclevel = 2
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- mband = 24 mffmem = 1 mkmem = 4
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mpw = 244 nfft = 4096 nkpt = 4
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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 15.376 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.717 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
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================================================================================
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DATASET 2 : the unit cell is not primitive
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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 = 7 lmnmax = 18
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lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 2 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 96 n1xccc = 1 ntypat = 1
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occopt = 7 xclevel = 2
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- mband = 24 mffmem = 1 mkmem = 4
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mpw = 244 nfft = 4096 nkpt = 4
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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 15.376 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.717 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
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================================================================================
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DATASET 3 : space group Pm -3 m (#221); Bravais cP (primitive 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 = 7 lmnmax = 18
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lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
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natom = 2 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 = 24 mffmem = 1 mkmem = 4
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mpw = 244 nfft = 4096 nkpt = 4
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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 15.367 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.717 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
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================================================================================
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DATASET 4 : space group Pm -3 m (#221); Bravais cP (primitive 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 = 7 lmnmax = 18
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lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
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natom = 2 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 = 24 mffmem = 1 mkmem = 4
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mpw = 244 nfft = 4096 nkpt = 4
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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 15.367 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.717 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
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================================================================================
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DATASET 5 : space group Pm -3 m (#221); Bravais cP (primitive 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 = 7 lmnmax = 18
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lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
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natom = 2 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 = 24 mffmem = 1 mkmem = 4
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mpw = 244 nfft = 4096 nkpt = 4
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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 15.367 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.717 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 =512 , wfoptalg0 = 10
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-
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- outvars: echo of global parameters not present in the input file
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- max_nthreads = 0
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-
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-outvars: echo values of preprocessed input variables --------
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acell 5.4200000000E+00 5.4200000000E+00 5.4200000000E+00 Bohr
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amu 5.58470000E+01
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chkprim 0
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chksymtnons 3
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chrgat1 0.00000000E+00 0.00000000E+00
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chrgat2 0.00000000E+00 0.00000000E+00
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chrgat3 0.00000000E+00 0.00000000E+00
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chrgat4 1.68000000E+00 1.80000000E+00
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chrgat5 1.68000000E+00 1.80000000E+00
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constraint_kind1 0
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constraint_kind2 1
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constraint_kind3 1
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constraint_kind4 10
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constraint_kind5 11
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ecut 1.00000000E+01 Hartree
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- fftalg 512
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iscf 7
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ixc 11
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jdtset 1 2 3 4 5
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kpt 1.25000000E-01 1.25000000E-01 1.25000000E-01
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3.75000000E-01 1.25000000E-01 1.25000000E-01
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3.75000000E-01 3.75000000E-01 1.25000000E-01
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3.75000000E-01 3.75000000E-01 3.75000000E-01
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kptrlatt 4 0 0 0 4 0 0 0 4
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kptrlen 2.16800000E+01
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magcon_lambda 2.0000000000E-01
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P mkmem 4
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natom 2
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nband 24
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ndtset 5
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ngfft 16 16 16
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ngfftdg 30 30 30
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nkpt 4
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nspden 2
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nsppol 2
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nstep1 50
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nstep2 50
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nstep3 24
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nstep4 50
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nstep5 48
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nsym1 96
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nsym2 96
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nsym3 48
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nsym4 48
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nsym5 48
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ntypat 1
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occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 0.000000 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 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 0.000000 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 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 0.000000 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 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 0.000000 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 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 0.000000 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 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 0.000000 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 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 0.000000 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 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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occopt 7
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pawecutdg 3.00000000E+01 Hartree
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ratsm 5.00000000E-02 Bohr
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ratsph 2.10000000E+00 Bohr
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shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
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spgroup1 0
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spgroup2 0
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spgroup3 221
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spgroup4 221
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spgroup5 221
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spinat1 0.0000000000E+00 0.0000000000E+00 2.2800000000E+00
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0.0000000000E+00 0.0000000000E+00 2.2800000000E+00
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spinat2 0.0000000000E+00 0.0000000000E+00 2.2800000000E+00
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0.0000000000E+00 0.0000000000E+00 2.2800000000E+00
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spinat3 0.0000000000E+00 0.0000000000E+00 2.2500000000E+00
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0.0000000000E+00 0.0000000000E+00 2.3000000000E+00
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spinat4 0.0000000000E+00 0.0000000000E+00 2.2800000000E+00
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0.0000000000E+00 0.0000000000E+00 2.2800000000E+00
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spinat5 0.0000000000E+00 0.0000000000E+00 2.2500000000E+00
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0.0000000000E+00 0.0000000000E+00 2.3000000000E+00
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symafm1 1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1
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symafm2 1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1
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symafm3 1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1
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symafm4 1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1
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symafm5 1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1
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symrel1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
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-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
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-1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1
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1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1
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-1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
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1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
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-1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
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0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
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0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1
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0 1 0 -1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1
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0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1
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0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
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0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1
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0 -1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1
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0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0
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0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0
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0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0
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0 0 1 -1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0
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0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0
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0 0 1 1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0
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0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0
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0 0 -1 1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0
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1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0
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-1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0
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-1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0
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1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1 0 1 0
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-1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0
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1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1 0 -1 0
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1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0
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-1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1 0 1 0
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0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0
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0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0
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0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0
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0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1 1 0 0
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0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0
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0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1 -1 0 0
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0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0
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0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1 1 0 0
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0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0
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0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0
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0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0
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0 0 1 0 -1 0 1 0 0 0 0 1 0 -1 0 1 0 0
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0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0
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0 0 1 0 1 0 -1 0 0 0 0 1 0 1 0 -1 0 0
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0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0
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0 0 -1 0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0
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symrel2 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
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-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
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-1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1
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1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1
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-1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
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1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
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-1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
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0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
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0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1
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0 1 0 -1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1
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0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1
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0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
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0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1
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0 -1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1
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0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0
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0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0
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0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0
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0 0 1 -1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0
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0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0
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0 0 1 1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0
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0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0
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0 0 -1 1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0
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1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0
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-1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0
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-1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0
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1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1 0 1 0
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-1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0
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1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1 0 -1 0
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1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0
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-1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1 0 1 0
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0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0
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0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0
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0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0
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0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1 1 0 0
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0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0
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0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1 -1 0 0
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0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0
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0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1 1 0 0
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0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0
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0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0
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0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0
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0 0 1 0 -1 0 1 0 0 0 0 1 0 -1 0 1 0 0
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0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0
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0 0 1 0 1 0 -1 0 0 0 0 1 0 1 0 -1 0 0
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0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0
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0 0 -1 0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0
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symrel3 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
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-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
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1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
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|
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
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0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
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0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
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|
0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
|
|
0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
|
|
0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
|
|
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
|
|
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
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|
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
|
|
0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
|
|
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
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|
0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
|
|
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
|
|
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
|
|
0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
|
|
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
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|
symrel4 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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|
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
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|
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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|
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
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|
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
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|
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
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0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
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|
0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
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0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
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|
0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
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1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
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|
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
|
|
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
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|
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
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0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
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0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
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|
0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
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0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
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0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
|
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0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
|
|
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
|
|
symrel5 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
|
|
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
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0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
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0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
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0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
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0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
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0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
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0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
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1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
|
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-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
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1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
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0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
|
|
0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
|
|
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
|
|
0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
|
|
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
|
|
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
|
|
0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
|
|
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
|
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tnons1 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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|
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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|
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
|
|
tnons2 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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|
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
|
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
|
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
|
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
|
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
|
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
|
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
|
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
|
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
|
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
|
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
|
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
|
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
|
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
|
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
|
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
|
|
tnons3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
tnons4 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
tnons5 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
tolvrs 1.00000000E-09
|
|
tsmear 8.00000000E-03 Hartree
|
|
typat 1 1
|
|
useylm 1
|
|
wtk 0.12500 0.37500 0.37500 0.12500
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.4340702353E+00 1.4340702353E+00 1.4340702353E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.7100000000E+00 2.7100000000E+00 2.7100000000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
znucl 26.00000
|
|
|
|
================================================================================
|
|
|
|
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.
|
|
|
|
================================================================================
|
|
== DATASET 1 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 1, }
|
|
dimensions: {natom: 2, nkpt: 4, mband: 24, nsppol: 2, nspinor: 1, nspden: 2, mpw: 244, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: 30.0, }
|
|
electrons: {nelect: 3.20000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 8.00000000E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.4200000 0.0000000 0.0000000 G(1)= 0.1845018 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.4200000 0.0000000 G(2)= 0.0000000 0.1845018 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.4200000 G(3)= 0.0000000 0.0000000 0.1845018
|
|
Unit cell volume ucvol= 1.5922009E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.07375
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 30.000 => boxcut(ratio)= 2.24490
|
|
|
|
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= 37.796684 Hartrees makes boxcut=2
|
|
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/26fe.paw
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/26fe.paw
|
|
- iron - PAW data extracted from US-psp (D.Vanderbilt) - generated by USpp2Abinit v2.2.1
|
|
- 26.00000 16.00000 20070813 znucl, zion, pspdat
|
|
7 11 2 0 594 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
Pseudopotential format is: paw3
|
|
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
|
|
Spheres core radius: rc_sph= 2.02984247
|
|
3 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 594 , AA= 0.95337E-04 BB= 0.16949E-01
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 590 , AA= 0.95337E-04 BB= 0.16949E-01
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 683 , AA= 0.95337E-04 BB= 0.16949E-01
|
|
Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
|
|
Radius for shape functions = sphere core radius
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 1
|
|
Radial grid used for Vloc is grid 3
|
|
Compensation charge density is taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
2.32160999E+03 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 239.250 239.233
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-09, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 magn
|
|
ETOT 1 -242.70388287372 -2.43E+02 1.63E+01 2.02E+04 1.943
|
|
ETOT 2 -246.30192020793 -3.60E+00 4.24E-02 2.36E+03 1.625
|
|
ETOT 3 -247.42672006366 -1.12E+00 4.18E-01 3.94E+03 3.904
|
|
ETOT 4 -248.45896551034 -1.03E+00 1.48E-02 1.21E+03 4.084
|
|
ETOT 5 -248.71918588082 -2.60E-01 6.94E-03 3.92E+02 4.264
|
|
ETOT 6 -248.84433899344 -1.25E-01 1.48E-02 2.77E+01 4.244
|
|
ETOT 7 -248.85249258458 -8.15E-03 5.39E-04 1.40E+00 4.258
|
|
ETOT 8 -248.85271722400 -2.25E-04 2.94E-05 1.21E+00 4.299
|
|
ETOT 9 -248.85254634230 1.71E-04 1.58E-05 1.31E+00 4.357
|
|
ETOT 10 -248.85296803743 -4.22E-04 5.90E-05 1.04E-01 4.436
|
|
ETOT 11 -248.85297273427 -4.70E-06 1.32E-06 4.25E-02 4.454
|
|
ETOT 12 -248.85297610849 -3.37E-06 2.68E-07 7.05E-05 4.463
|
|
ETOT 13 -248.85297615773 -4.92E-08 3.46E-09 1.19E-05 4.460
|
|
ETOT 14 -248.85297615886 -1.14E-09 2.63E-10 1.08E-06 4.460
|
|
ETOT 15 -248.85297615877 9.56E-11 2.03E-10 3.54E-07 4.460
|
|
ETOT 16 -248.85297615884 -7.40E-11 1.44E-11 3.69E-08 4.460
|
|
ETOT 17 -248.85297615888 -4.09E-11 9.76E-13 3.76E-09 4.460
|
|
ETOT 18 -248.85297615895 -6.19E-11 8.74E-13 3.59E-10 4.460
|
|
|
|
At SCF step 18 vres2 = 3.59E-10 < tolvrs= 1.00E-09 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.37073789E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.37073789E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.37073789E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 5.4200000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.4200000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.4200000, ]
|
|
lattice_lengths: [ 5.42000, 5.42000, 5.42000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.5922009E+02
|
|
convergence: {deltae: -6.190E-11, res2: 3.590E-10, residm: 8.743E-13, diffor: null, }
|
|
etotal : -2.48852976E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.55126645E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.37073789E-03, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.37073789E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.37073789E-03, ]
|
|
pressure_GPa: -4.0328E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
|
|
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Fe]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0500. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.10000 8.302896 6.011057 14.313953 2.291838
|
|
2 2.10000 8.302896 6.011057 14.313953 2.291838
|
|
---------------------------------------------------------------------
|
|
Sum: 16.605792 12.022115 28.627907 4.583677
|
|
Total magnetization (from the atomic spheres): 4.583677
|
|
Total magnetization (exact up - dn): 4.460118
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 19.248947443455254
|
|
Compensation charge over fine fft grid = 19.248968369989402
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
-2.51884 0.25986 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.25986 0.06410 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.79721 0.00000 0.00000 0.07719 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.79721 0.00000 0.00000 0.07719 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.79721 0.00000 0.00000 0.07719 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.07719 0.00000 0.00000 0.01726 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.07719 0.00000 0.00000 0.01726 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07719 0.00000 0.00000 0.01726 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.20817 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.20817 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21322 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.20817 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
-2.45962 0.24582 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.24582 0.06477 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.72133 0.00000 0.00000 0.06796 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.72133 0.00000 0.00000 0.06796 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.72133 0.00000 0.00000 0.06796 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.06796 0.00000 0.00000 0.01785 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.06796 0.00000 0.00000 0.01785 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.06796 0.00000 0.00000 0.01785 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.15358 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.15358 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.14793 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.15358 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Spin component 1
|
|
-2.51884 0.25986 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.25986 0.06410 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.79721 0.00000 0.00000 0.07719 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.79721 0.00000 0.00000 0.07719 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.79721 0.00000 0.00000 0.07719 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.07719 0.00000 0.00000 0.01726 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.07719 0.00000 0.00000 0.01726 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07719 0.00000 0.00000 0.01726 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.20817 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.20817 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21322 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.20817 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Spin component 2
|
|
-2.45962 0.24582 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.24582 0.06477 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.72133 0.00000 0.00000 0.06796 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.72133 0.00000 0.00000 0.06796 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.72133 0.00000 0.00000 0.06796 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.06796 0.00000 0.00000 0.01785 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.06796 0.00000 0.00000 0.01785 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.06796 0.00000 0.00000 0.01785 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.15358 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.15358 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.14793 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.15358 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
0.99838 -0.02232 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.02232 0.69727 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.99807 0.00000 0.00000 -0.04315 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.99807 0.00000 0.00000 -0.04315 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.99807 0.00000 0.00000 -0.04315 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.04315 0.00000 0.00000 0.79070 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.04315 0.00000 0.00000 0.79070 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.04315 0.00000 0.00000 0.79070 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.89924 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.89924 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.94237 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.89924 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.99897 -0.01544 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.01544 0.69672 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.99950 0.00000 0.00000 -0.01865 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.99950 0.00000 0.00000 -0.01865 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.99950 0.00000 0.00000 -0.01865 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.01865 0.00000 0.00000 0.99671 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.01865 0.00000 0.00000 0.99671 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.01865 0.00000 0.00000 0.99671 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.59297 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.59297 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.38004 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.59297 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Spin component 1
|
|
0.99838 -0.02232 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.02232 0.69727 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.99807 0.00000 0.00000 -0.04315 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.99807 0.00000 0.00000 -0.04315 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.99807 0.00000 0.00000 -0.04315 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.04315 0.00000 0.00000 0.79070 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.04315 0.00000 0.00000 0.79070 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.04315 0.00000 0.00000 0.79070 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.89924 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.89924 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.94237 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.89924 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Spin component 2
|
|
0.99897 -0.01544 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.01544 0.69672 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.99950 0.00000 0.00000 -0.01865 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.99950 0.00000 0.00000 -0.01865 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.99950 0.00000 0.00000 -0.01865 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.01865 0.00000 0.00000 0.99671 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.01865 0.00000 0.00000 0.99671 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.01865 0.00000 0.00000 0.99671 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.59297 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.59297 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.38004 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.59297 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 12.611E-14; max= 87.426E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.500000000000 0.500000000000 0.500000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.43407023527890 1.43407023527890 1.43407023527890
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 5.420000000000 5.420000000000 5.420000000000 bohr
|
|
= 2.868140470558 2.868140470558 2.868140470558 angstroms
|
|
prteigrs : about to open file t02o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.25513 Average Vxc (hartree)= -0.50718
|
|
Magnetization (Bohr magneton)= 4.46011228E+00
|
|
Total spin up = 1.82300561E+01 Total spin down = 1.37699439E+01
|
|
Eigenvalues (hartree) for nkpt= 4 k points, SPIN UP:
|
|
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
-2.97916 -2.97585 -1.73253 -1.73253 -1.72978 -1.72559 -1.72326 -1.72326
|
|
-0.00607 0.10625 0.10625 0.17055 0.17055 0.19835 0.21838 0.21982
|
|
0.21982 0.25275 0.25275 0.56866 0.56866 0.60728 0.91722 0.91722
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.66280 0.66280 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= 4 k points, SPIN DOWN:
|
|
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
-2.88056 -2.87694 -1.63666 -1.63666 -1.63363 -1.62910 -1.62644 -1.62644
|
|
-0.00023 0.17066 0.17066 0.24354 0.24354 0.27507 0.29317 0.31590
|
|
0.31590 0.33609 0.33609 0.59346 0.59346 0.62909 0.93872 0.93872
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 0.97970 0.97970 0.00021 0.00000 0.00000
|
|
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 : 1.82223746128864E+01
|
|
hartree : 4.68939956825316E+01
|
|
xc : -2.34875617276974E+01
|
|
Ewald energy : -1.71889993187126E+02
|
|
psp_core : 1.45811374803459E+01
|
|
local_psp : -1.18788782277490E+02
|
|
spherical_terms : -1.43816512664645E+01
|
|
internal : -2.48850480683015E+02
|
|
'-kT*entropy' : -2.49547593116932E-03
|
|
total_energy : -2.48852976158946E+02
|
|
total_energy_eV : -6.77163385896451E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 1, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -2.89681192510880E+01
|
|
Ewald energy : -1.71889993187126E+02
|
|
psp_core : 1.45811374803459E+01
|
|
xc_dc : -3.97185529563861E+01
|
|
spherical_terms : -2.28549481481128E+01
|
|
internal : -2.48850476062367E+02
|
|
'-kT*entropy' : -2.49547593116932E-03
|
|
total_energy_dc : -2.48852971538299E+02
|
|
total_energy_dc_eV : -6.77163373323030E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.37073789E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.37073789E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.37073789E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -4.0328E+01 GPa]
|
|
- sigma(1 1)= 4.03284944E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 4.03284944E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 4.03284944E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 2, nkpt: 4, mband: 24, nsppol: 2, nspinor: 1, nspden: 2, mpw: 244, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: 30.0, }
|
|
electrons: {nelect: 3.20000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 8.00000000E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.4200000 0.0000000 0.0000000 G(1)= 0.1845018 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.4200000 0.0000000 G(2)= 0.0000000 0.1845018 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.4200000 G(3)= 0.0000000 0.0000000 0.1845018
|
|
Unit cell volume ucvol= 1.5922009E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.07375
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 30.000 => boxcut(ratio)= 2.24490
|
|
|
|
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= 37.796684 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 239.250 239.233
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-09, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 magn
|
|
ETOT 1 -242.65874689208 -2.43E+02 1.63E+01 2.20E+04 1.943
|
|
ETOT 2 -247.37160669126 -4.71E+00 3.88E-02 3.26E+03 7.500
|
|
ETOT 3 -248.59142836658 -1.22E+00 2.67E-01 1.72E+03 5.750
|
|
ETOT 4 -248.03179573478 5.60E-01 1.14E-01 4.48E+03 5.750
|
|
ETOT 5 -249.10785635386 -1.08E+00 7.70E-02 2.50E+04 5.673
|
|
ETOT 6 -248.79373664294 3.14E-01 2.74E-03 1.91E+03 2.038
|
|
ETOT 7 -248.83500783134 -4.13E-02 8.04E-04 1.63E+02 4.286
|
|
ETOT 8 -248.83226906617 2.74E-03 4.66E-03 1.21E+02 4.067
|
|
ETOT 9 -248.85292461008 -2.07E-02 1.40E-03 3.67E+00 4.488
|
|
ETOT 10 -248.85319721475 -2.73E-04 3.94E-05 1.49E+01 4.682
|
|
ETOT 11 -248.85298706557 2.10E-04 6.98E-06 3.40E+00 4.556
|
|
ETOT 12 -248.85297497904 1.21E-05 1.87E-06 1.34E-01 4.425
|
|
ETOT 13 -248.85297068153 4.30E-06 1.22E-07 9.18E-02 4.421
|
|
ETOT 14 -248.85297365302 -2.97E-06 9.56E-07 2.55E-03 4.438
|
|
ETOT 15 -248.85297462671 -9.74E-07 2.80E-07 8.14E-03 4.443
|
|
ETOT 16 -248.85297450596 1.21E-07 1.55E-09 2.65E-03 4.440
|
|
ETOT 17 -248.85297448676 1.92E-08 6.74E-09 7.65E-05 4.437
|
|
ETOT 18 -248.85297448832 -1.57E-09 7.50E-11 9.88E-06 4.437
|
|
ETOT 19 -248.85297448902 -6.98E-10 4.21E-11 1.08E-06 4.437
|
|
ETOT 20 -248.85297448898 4.43E-11 3.01E-12 9.75E-08 4.437
|
|
ETOT 21 -248.85297448896 2.02E-11 1.67E-13 6.12E-09 4.437
|
|
ETOT 22 -248.85297448896 -1.25E-12 1.75E-14 6.13E-10 4.437
|
|
|
|
At SCF step 22 vres2 = 6.13E-10 < tolvrs= 1.00E-09 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.37971814E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.37971814E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.37971814E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 5.4200000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.4200000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.4200000, ]
|
|
lattice_lengths: [ 5.42000, 5.42000, 5.42000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.5922009E+02
|
|
convergence: {deltae: -1.251E-12, res2: 6.131E-10, residm: 1.746E-14, diffor: null, }
|
|
etotal : -2.48852974E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.55165924E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.37971814E-03, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.37971814E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.37971814E-03, ]
|
|
pressure_GPa: -4.0593E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
|
|
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Fe]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0500. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn) Atomic charge
|
|
1 2.10000 8.296943 6.016943 14.313887 2.280000 1.686113
|
|
2 2.10000 8.296943 6.016943 14.313887 2.280000 1.686113
|
|
---------------------------------------------------------------------
|
|
Sum: 16.593887 12.033887 28.627774 4.560000
|
|
Total magnetization (from the atomic spheres): 4.560000
|
|
Total magnetization (exact up - dn): 4.436926
|
|
|
|
Gradient with respect to target (=torque) (scalar + magnetic field):
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0500.
|
|
Atom Radius grchrg T(z) up torque down torque
|
|
1 2.10000 -0.000000 -0.000148 -0.000148 0.000148
|
|
2 2.10000 -0.000000 -0.000148 -0.000148 0.000148
|
|
---------------------------------------------------------------------
|
|
Sum: 0.000000 -0.000296 -0.000296 0.000296
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 19.248392278005294
|
|
Compensation charge over fine fft grid = 19.248413202832339
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
-2.51873 0.25983 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.25983 0.06410 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.79705 0.00000 0.00000 0.07717 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.79705 0.00000 0.00000 0.07717 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.79705 0.00000 0.00000 0.07717 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.07717 0.00000 0.00000 0.01726 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.07717 0.00000 0.00000 0.01726 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07717 0.00000 0.00000 0.01726 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.20801 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.20801 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21313 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.20801 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
-2.45998 0.24590 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.24590 0.06477 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.72177 0.00000 0.00000 0.06801 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.72177 0.00000 0.00000 0.06801 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.72177 0.00000 0.00000 0.06801 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.06801 0.00000 0.00000 0.01784 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.06801 0.00000 0.00000 0.01784 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.06801 0.00000 0.00000 0.01784 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.15394 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.15394 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.14824 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.15394 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Spin component 1
|
|
-2.51873 0.25983 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.25983 0.06410 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.79705 0.00000 0.00000 0.07717 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.79705 0.00000 0.00000 0.07717 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.79705 0.00000 0.00000 0.07717 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.07717 0.00000 0.00000 0.01726 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.07717 0.00000 0.00000 0.01726 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07717 0.00000 0.00000 0.01726 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.20801 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.20801 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21313 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.20801 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Spin component 2
|
|
-2.45998 0.24590 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.24590 0.06477 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.72177 0.00000 0.00000 0.06801 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.72177 0.00000 0.00000 0.06801 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.72177 0.00000 0.00000 0.06801 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.06801 0.00000 0.00000 0.01784 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.06801 0.00000 0.00000 0.01784 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.06801 0.00000 0.00000 0.01784 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.15394 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.15394 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.14824 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.15394 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
0.99837 -0.02234 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.02234 0.69729 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.99807 0.00000 0.00000 -0.04318 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.99807 0.00000 0.00000 -0.04318 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.99807 0.00000 0.00000 -0.04318 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.04318 0.00000 0.00000 0.79085 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.04318 0.00000 0.00000 0.79085 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.04318 0.00000 0.00000 0.79085 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.89782 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.89782 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.94209 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.89782 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.99897 -0.01549 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.01549 0.69673 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.99949 0.00000 0.00000 -0.01880 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.99949 0.00000 0.00000 -0.01880 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.99949 0.00000 0.00000 -0.01880 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.01880 0.00000 0.00000 0.99626 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.01880 0.00000 0.00000 0.99626 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.01880 0.00000 0.00000 0.99626 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.59500 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.59500 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.38015 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.59500 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Spin component 1
|
|
0.99837 -0.02234 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.02234 0.69729 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.99807 0.00000 0.00000 -0.04318 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.99807 0.00000 0.00000 -0.04318 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.99807 0.00000 0.00000 -0.04318 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.04318 0.00000 0.00000 0.79085 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.04318 0.00000 0.00000 0.79085 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.04318 0.00000 0.00000 0.79085 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.89782 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.89782 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.94209 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.89782 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Spin component 2
|
|
0.99897 -0.01549 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.01549 0.69673 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.99949 0.00000 0.00000 -0.01880 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.99949 0.00000 0.00000 -0.01880 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.99949 0.00000 0.00000 -0.01880 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.01880 0.00000 0.00000 0.99626 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.01880 0.00000 0.00000 0.99626 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.01880 0.00000 0.00000 0.99626 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.59500 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.59500 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.38015 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.59500 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 20.274E-16; max= 17.461E-15
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.500000000000 0.500000000000 0.500000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.43407023527890 1.43407023527890 1.43407023527890
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 5.420000000000 5.420000000000 5.420000000000 bohr
|
|
= 2.868140470558 2.868140470558 2.868140470558 angstroms
|
|
prteigrs : about to open file t02o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.25517 Average Vxc (hartree)= -0.50719
|
|
Magnetization (Bohr magneton)= 4.43692036E+00
|
|
Total spin up = 1.82184602E+01 Total spin down = 1.37815398E+01
|
|
Eigenvalues (hartree) for nkpt= 4 k points, SPIN UP:
|
|
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
-2.97894 -2.97562 -1.73230 -1.73230 -1.72955 -1.72536 -1.72303 -1.72303
|
|
-0.00601 0.10639 0.10639 0.17080 0.17080 0.19861 0.21864 0.21999
|
|
0.21999 0.25302 0.25302 0.56875 0.56875 0.60740 0.91727 0.91727
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.64808 0.64808 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= 4 k points, SPIN DOWN:
|
|
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
-2.88113 -2.87751 -1.63721 -1.63721 -1.63419 -1.62966 -1.62700 -1.62700
|
|
-0.00032 0.17038 0.17038 0.24306 0.24306 0.27455 0.29268 0.31546
|
|
0.31546 0.33555 0.33555 0.59326 0.59326 0.62888 0.93857 0.93857
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 0.98385 0.98385 0.00030 0.00000 0.00000
|
|
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 : 1.82225039719437E+01
|
|
hartree : 4.68919429196829E+01
|
|
xc : -2.34861868818931E+01
|
|
Ewald energy : -1.71889993187126E+02
|
|
psp_core : 1.45811374803459E+01
|
|
local_psp : -1.18786171325575E+02
|
|
spherical_terms : -1.43837288307641E+01
|
|
internal : -2.48850495853444E+02
|
|
'-kT*entropy' : -2.47863551528360E-03
|
|
total_energy : -2.48852974488959E+02
|
|
total_energy_eV : -6.77163381352186E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 2, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -2.89706181388455E+01
|
|
Ewald energy : -1.71889993187126E+02
|
|
psp_core : 1.45811374803459E+01
|
|
xc_dc : -3.97169688043311E+01
|
|
spherical_terms : -2.28533765379636E+01
|
|
internal : -2.48849819187978E+02
|
|
'-kT*entropy' : -2.47863551528360E-03
|
|
total_energy_dc : -2.48852297823494E+02
|
|
total_energy_dc_eV : -6.77161540051813E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.37971814E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.37971814E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.37971814E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -4.0593E+01 GPa]
|
|
- sigma(1 1)= 4.05927022E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 4.05927022E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 4.05927022E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 2, nkpt: 4, mband: 24, nsppol: 2, nspinor: 1, nspden: 2, mpw: 244, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: 30.0, }
|
|
electrons: {nelect: 3.20000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 8.00000000E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.4200000 0.0000000 0.0000000 G(1)= 0.1845018 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.4200000 0.0000000 G(2)= 0.0000000 0.1845018 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.4200000 G(3)= 0.0000000 0.0000000 0.1845018
|
|
Unit cell volume ucvol= 1.5922009E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.07375
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 30.000 => boxcut(ratio)= 2.24490
|
|
|
|
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= 37.796684 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 239.250 239.233
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 7, nstep: 24, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-09, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 magn
|
|
ETOT 1 -242.64422741939 -2.43E+02 1.63E+01 2.21E+04 1.902
|
|
ETOT 2 -247.34797015352 -4.70E+00 3.53E-02 3.33E+03 7.500
|
|
ETOT 3 -248.52407801462 -1.18E+00 2.78E-01 2.10E+03 5.750
|
|
ETOT 4 -247.00054311570 1.52E+00 1.11E-02 1.04E+04 5.749
|
|
ETOT 5 -247.82961011259 -8.29E-01 5.24E-03 5.96E+03 5.750
|
|
ETOT 6 -248.11592629359 -2.86E-01 5.41E-02 2.46E+04 4.632
|
|
ETOT 7 -248.74090011579 -6.25E-01 7.65E-03 3.30E+03 1.222
|
|
ETOT 8 -248.82116721319 -8.03E-02 9.72E-04 2.87E+02 4.227
|
|
ETOT 9 -248.81865745152 2.51E-03 1.35E-03 3.46E+02 3.893
|
|
ETOT 10 -248.84615875751 -2.75E-02 7.70E-04 6.44E+01 4.172
|
|
ETOT 11 -248.84411446259 2.04E-03 5.21E-05 5.67E+01 4.254
|
|
ETOT 12 -248.84867191478 -4.56E-03 1.03E-05 2.40E+01 4.334
|
|
ETOT 13 -248.85180369269 -3.13E-03 2.24E-05 7.44E+00 4.348
|
|
ETOT 14 -248.85300039130 -1.20E-03 2.21E-05 9.95E-01 4.485
|
|
ETOT 15 -248.85295617142 4.42E-05 1.09E-06 4.62E-01 4.466
|
|
ETOT 16 -248.85297181017 -1.56E-05 1.96E-06 3.01E-01 4.395
|
|
ETOT 17 -248.85296307548 8.73E-06 5.97E-07 5.34E-03 4.424
|
|
ETOT 18 -248.85296104803 2.03E-06 8.02E-08 1.35E-02 4.430
|
|
ETOT 19 -248.85296332034 -2.27E-06 3.76E-08 2.17E-04 4.427
|
|
ETOT 20 -248.85296333900 -1.87E-08 1.59E-09 3.12E-05 4.427
|
|
ETOT 21 -248.85296333031 8.68E-09 6.50E-11 6.13E-05 4.427
|
|
ETOT 22 -248.85296334282 -1.25E-08 2.55E-10 2.53E-07 4.427
|
|
ETOT 23 -248.85296334264 1.85E-10 1.59E-12 5.71E-07 4.427
|
|
ETOT 24 -248.85296334275 -1.12E-10 3.10E-12 1.81E-09 4.427
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.38335698E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.38335698E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.38335698E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 24 was not enough SCF cycles to converge;
|
|
potential residual= 1.812E-09 exceeds tolvrs= 1.000E-09
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 3, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 5.4200000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.4200000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.4200000, ]
|
|
lattice_lengths: [ 5.42000, 5.42000, 5.42000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.5922009E+02
|
|
convergence: {deltae: -1.116E-10, res2: 1.812E-09, residm: 3.100E-12, diffor: null, }
|
|
etotal : -2.48852963E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.55196454E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.38335698E-03, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.38335698E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.38335698E-03, ]
|
|
pressure_GPa: -4.0700E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
|
|
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Fe]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0500. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn) Atomic charge
|
|
1 2.10000 8.282781 6.032780 14.315561 2.250001 1.684439
|
|
2 2.10000 8.306072 6.006072 14.312143 2.300000 1.687857
|
|
---------------------------------------------------------------------
|
|
Sum: 16.588852 12.038852 28.627704 4.550001
|
|
Total magnetization (from the atomic spheres): 4.550001
|
|
Total magnetization (exact up - dn): 4.427151
|
|
|
|
Gradient with respect to target (=torque) (scalar + magnetic field):
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0500.
|
|
Atom Radius grchrg T(z) up torque down torque
|
|
1 2.10000 -0.000000 -0.000579 -0.000579 0.000579
|
|
2 2.10000 -0.000000 0.000169 0.000169 -0.000169
|
|
---------------------------------------------------------------------
|
|
Sum: 0.000000 -0.000410 -0.000410 0.000410
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 19.248156099753871
|
|
Compensation charge over fine fft grid = 19.248177023718913
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
-2.51793 0.25964 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.25964 0.06412 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.79599 0.00000 0.00000 0.07705 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.79599 0.00000 0.00000 0.07705 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.79599 0.00000 0.00000 0.07705 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.07705 0.00000 0.00000 0.01727 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.07705 0.00000 0.00000 0.01727 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07705 0.00000 0.00000 0.01727 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.20716 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.20716 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21234 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.20716 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
-2.46044 0.24599 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.24599 0.06475 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.72232 0.00000 0.00000 0.06807 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.72232 0.00000 0.00000 0.06807 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.72232 0.00000 0.00000 0.06807 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.06807 0.00000 0.00000 0.01784 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.06807 0.00000 0.00000 0.01784 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.06807 0.00000 0.00000 0.01784 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.15439 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.15439 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.14863 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.15439 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Spin component 1
|
|
-2.51944 0.26000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.26000 0.06408 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.79798 0.00000 0.00000 0.07728 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.79798 0.00000 0.00000 0.07728 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.79798 0.00000 0.00000 0.07728 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.07728 0.00000 0.00000 0.01725 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.07728 0.00000 0.00000 0.01725 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07728 0.00000 0.00000 0.01725 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.20874 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.20874 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21384 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.20874 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Spin component 2
|
|
-2.45982 0.24587 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.24587 0.06477 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.72159 0.00000 0.00000 0.06799 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.72159 0.00000 0.00000 0.06799 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.72159 0.00000 0.00000 0.06799 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.06799 0.00000 0.00000 0.01784 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.06799 0.00000 0.00000 0.01784 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.06799 0.00000 0.00000 0.01784 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.15380 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.15380 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.14809 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.15380 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
0.99838 -0.02232 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.02232 0.69437 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.99808 0.00000 0.00000 -0.04302 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.99808 0.00000 0.00000 -0.04302 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.99808 0.00000 0.00000 -0.04302 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.04302 0.00000 0.00000 0.78866 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.04302 0.00000 0.00000 0.78866 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.04302 0.00000 0.00000 0.78866 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.89549 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.89549 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.94109 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.89549 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.99896 -0.01552 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.01552 0.69754 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.99948 0.00000 0.00000 -0.01888 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.99948 0.00000 0.00000 -0.01888 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.99948 0.00000 0.00000 -0.01888 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.01888 0.00000 0.00000 0.99669 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.01888 0.00000 0.00000 0.99669 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.01888 0.00000 0.00000 0.99669 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.59932 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.59932 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.38267 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.59932 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Spin component 1
|
|
0.99837 -0.02237 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.02237 0.70028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.99806 0.00000 0.00000 -0.04336 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.99806 0.00000 0.00000 -0.04336 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.99806 0.00000 0.00000 -0.04336 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.04336 0.00000 0.00000 0.79328 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.04336 0.00000 0.00000 0.79328 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.04336 0.00000 0.00000 0.79328 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.89895 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.89895 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.94280 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.89895 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Spin component 2
|
|
0.99897 -0.01550 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.01550 0.69593 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.99949 0.00000 0.00000 -0.01885 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.99949 0.00000 0.00000 -0.01885 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.99949 0.00000 0.00000 -0.01885 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.01885 0.00000 0.00000 0.99543 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.01885 0.00000 0.00000 0.99543 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.01885 0.00000 0.00000 0.99543 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.59237 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.59237 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.37774 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.59237 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.336E-13; max= 31.000E-13
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.500000000000 0.500000000000 0.500000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.43407023527890 1.43407023527890 1.43407023527890
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 5.420000000000 5.420000000000 5.420000000000 bohr
|
|
= 2.868140470558 2.868140470558 2.868140470558 angstroms
|
|
prteigrs : about to open file t02o_DS3_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.25520 Average Vxc (hartree)= -0.50720
|
|
Magnetization (Bohr magneton)= 4.42714522E+00
|
|
Total spin up = 1.82135726E+01 Total spin down = 1.37864274E+01
|
|
Eigenvalues (hartree) for nkpt= 4 k points, SPIN UP:
|
|
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
-2.97931 -2.97506 -1.73238 -1.73238 -1.72983 -1.72489 -1.72276 -1.72276
|
|
-0.00598 0.10643 0.10643 0.17088 0.17088 0.19864 0.21881 0.22007
|
|
0.22007 0.25314 0.25314 0.56879 0.56879 0.60745 0.91728 0.91728
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.64199 0.64199 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= 4 k points, SPIN DOWN:
|
|
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
-2.88142 -2.87769 -1.63746 -1.63746 -1.63446 -1.62984 -1.62721 -1.62721
|
|
-0.00035 0.17026 0.17026 0.24285 0.24285 0.27433 0.29249 0.31528
|
|
0.31528 0.33533 0.33533 0.59318 0.59318 0.62880 0.93851 0.93851
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 0.98544 0.98544 0.00036 0.00000 0.00000
|
|
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 : 1.82225338531556E+01
|
|
hartree : 4.68910368354656E+01
|
|
xc : -2.34856139205680E+01
|
|
Ewald energy : -1.71889993187126E+02
|
|
psp_core : 1.45811374803459E+01
|
|
local_psp : -1.18785017929900E+02
|
|
spherical_terms : -1.43845765576364E+01
|
|
internal : -2.48850493425784E+02
|
|
'-kT*entropy' : -2.46991696624112E-03
|
|
total_energy : -2.48852963342751E+02
|
|
total_energy_eV : -6.77163351021810E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 3, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -2.89717362544722E+01
|
|
Ewald energy : -1.71889993187126E+02
|
|
psp_core : 1.45811374803459E+01
|
|
xc_dc : -3.97162576656527E+01
|
|
spherical_terms : -2.28527330830389E+01
|
|
internal : -2.48849582709465E+02
|
|
'-kT*entropy' : -2.46991696624112E-03
|
|
total_energy_dc : -2.48852052626432E+02
|
|
total_energy_dc_eV : -6.77160872836676E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.38335698E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.38335698E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.38335698E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -4.0700E+01 GPa]
|
|
- sigma(1 1)= 4.06997606E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 4.06997606E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 4.06997606E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 4 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 4, }
|
|
dimensions: {natom: 2, nkpt: 4, mband: 24, nsppol: 2, nspinor: 1, nspden: 2, mpw: 244, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: 30.0, }
|
|
electrons: {nelect: 3.20000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 8.00000000E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.4200000 0.0000000 0.0000000 G(1)= 0.1845018 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.4200000 0.0000000 G(2)= 0.0000000 0.1845018 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.4200000 G(3)= 0.0000000 0.0000000 0.1845018
|
|
Unit cell volume ucvol= 1.5922009E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.07375
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 30.000 => boxcut(ratio)= 2.24490
|
|
|
|
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= 37.796684 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 239.250 239.233
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-09, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 magn
|
|
ETOT 1 -244.00361453923 -2.44E+02 1.63E+01 1.69E+04 1.943
|
|
ETOT 2 -247.00214238349 -3.00E+00 4.39E-02 2.53E+03 1.982
|
|
ETOT 3 -247.64738198460 -6.45E-01 4.30E-01 1.50E+04 3.118
|
|
ETOT 4 -248.37730533338 -7.30E-01 2.82E-02 2.45E+03 3.969
|
|
ETOT 5 -248.20924883770 1.68E-01 6.40E-03 3.25E+03 3.920
|
|
ETOT 6 -248.69816104170 -4.89E-01 1.51E-02 1.23E+03 4.386
|
|
ETOT 7 -248.76061530622 -6.25E-02 6.13E-04 9.02E+02 4.673
|
|
ETOT 8 -248.84212925416 -8.15E-02 4.44E-03 4.00E+02 4.903
|
|
ETOT 9 -248.86000164932 -1.79E-02 5.35E-04 2.02E+02 4.750
|
|
ETOT 10 -248.86162662694 -1.62E-03 1.08E-03 8.16E+01 4.513
|
|
ETOT 11 -248.85802186119 3.60E-03 3.18E-04 4.33E+01 4.554
|
|
ETOT 12 -248.85589224960 2.13E-03 4.39E-05 2.48E+01 4.599
|
|
ETOT 13 -248.85168105757 4.21E-03 2.45E-04 6.94E+00 4.693
|
|
ETOT 14 -248.85050254973 1.18E-03 4.21E-05 1.69E+00 4.710
|
|
ETOT 15 -248.84954175455 9.61E-04 3.36E-05 3.74E+00 4.633
|
|
ETOT 16 -248.84927555406 2.66E-04 2.66E-05 3.33E-01 4.623
|
|
ETOT 17 -248.84911172513 1.64E-04 6.76E-06 6.27E-02 4.539
|
|
ETOT 18 -248.84906584828 4.59E-05 3.11E-06 3.95E-02 4.459
|
|
ETOT 19 -248.84903195000 3.39E-05 2.90E-06 2.34E-01 4.416
|
|
ETOT 20 -248.84900728741 2.47E-05 1.16E-06 9.23E-03 4.404
|
|
ETOT 21 -248.84900545212 1.84E-06 6.27E-08 1.06E-02 4.407
|
|
ETOT 22 -248.84899977773 5.67E-06 8.91E-08 6.53E-03 4.401
|
|
ETOT 23 -248.84899742509 2.35E-06 6.80E-08 5.06E-03 4.407
|
|
ETOT 24 -248.84899276730 4.66E-06 3.92E-07 5.73E-03 4.403
|
|
ETOT 25 -248.84899333313 -5.66E-07 3.41E-08 2.80E-03 4.406
|
|
ETOT 26 -248.84899267027 6.63E-07 5.11E-08 9.65E-04 4.406
|
|
ETOT 27 -248.84899273669 -6.64E-08 1.25E-08 9.43E-05 4.407
|
|
ETOT 28 -248.84899267263 6.41E-08 2.12E-09 1.80E-04 4.407
|
|
ETOT 29 -248.84899262829 4.43E-08 2.50E-09 1.48E-04 4.407
|
|
ETOT 30 -248.84899261792 1.04E-08 3.96E-10 3.65E-05 4.406
|
|
ETOT 31 -248.84899261897 -1.06E-09 9.27E-11 5.27E-06 4.406
|
|
ETOT 32 -248.84899261848 4.95E-10 1.91E-11 4.44E-06 4.406
|
|
ETOT 33 -248.84899261834 1.37E-10 3.85E-11 5.15E-07 4.406
|
|
ETOT 34 -248.84899261826 8.25E-11 1.30E-12 3.89E-07 4.406
|
|
ETOT 35 -248.84899261820 6.18E-11 1.43E-12 5.29E-07 4.406
|
|
ETOT 36 -248.84899261819 8.78E-12 4.46E-12 1.04E-07 4.406
|
|
ETOT 37 -248.84899261816 2.81E-11 4.67E-12 1.34E-08 4.406
|
|
ETOT 38 -248.84899261812 4.04E-11 9.88E-13 9.15E-09 4.406
|
|
ETOT 39 -248.84899261810 2.04E-11 2.08E-13 3.17E-09 4.406
|
|
ETOT 40 -248.84899261808 1.66E-11 7.11E-14 2.12E-09 4.406
|
|
ETOT 41 -248.84899261808 4.15E-12 9.74E-14 2.91E-09 4.406
|
|
ETOT 42 -248.84899261807 6.88E-12 3.94E-14 1.54E-10 4.406
|
|
|
|
At SCF step 42 vres2 = 1.54E-10 < tolvrs= 1.00E-09 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 6.77617718E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 6.77617718E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 6.77617718E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 4, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 5.4200000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.4200000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.4200000, ]
|
|
lattice_lengths: [ 5.42000, 5.42000, 5.42000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.5922009E+02
|
|
convergence: {deltae: 6.878E-12, res2: 1.541E-10, residm: 3.941E-14, diffor: null, }
|
|
etotal : -2.48848993E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.83472764E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 6.77617718E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 6.77617718E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 6.77617718E-04, ]
|
|
pressure_GPa: -1.9936E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
|
|
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Fe]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0500. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn) Atomic charge
|
|
1 2.10000 8.241654 6.078347 14.320001 2.163308 1.679999
|
|
2 2.10000 8.285081 5.914919 14.200001 2.370162 1.799999
|
|
---------------------------------------------------------------------
|
|
Sum: 16.526735 11.993266 28.520001 4.533470
|
|
Total magnetization (from the atomic spheres): 4.533470
|
|
Total magnetization (exact up - dn): 4.406153
|
|
|
|
Gradient with respect to target (=torque) (scalar + magnetic field):
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0500.
|
|
Atom Radius grchrg T(z) up torque down torque
|
|
1 2.10000 0.026988 0.000000 -0.026988 -0.026988
|
|
2 2.10000 0.071332 0.000000 -0.071332 -0.071332
|
|
---------------------------------------------------------------------
|
|
Sum: -0.098321 0.000000 -0.098321 -0.098321
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 19.180575608016596
|
|
Compensation charge over fine fft grid = 19.180596452425998
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
-2.50135 0.25599 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.25599 0.06436 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.77428 0.00000 0.00000 0.07461 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.77428 0.00000 0.00000 0.07461 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.77428 0.00000 0.00000 0.07461 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.07461 0.00000 0.00000 0.01744 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.07461 0.00000 0.00000 0.01744 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07461 0.00000 0.00000 0.01744 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19004 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19004 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19541 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19004 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
-2.44527 0.24269 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.24269 0.06496 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.70243 0.00000 0.00000 0.06586 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.70243 0.00000 0.00000 0.06586 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.70243 0.00000 0.00000 0.06586 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.06586 0.00000 0.00000 0.01799 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.06586 0.00000 0.00000 0.01799 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.06586 0.00000 0.00000 0.01799 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13885 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13885 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13289 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13885 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Spin component 1
|
|
-2.50802 0.25790 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.25790 0.06409 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.78229 0.00000 0.00000 0.07580 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.78229 0.00000 0.00000 0.07580 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.78229 0.00000 0.00000 0.07580 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.07580 0.00000 0.00000 0.01732 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.07580 0.00000 0.00000 0.01732 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07580 0.00000 0.00000 0.01732 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19567 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19567 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.20074 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19567 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Spin component 2
|
|
-2.44652 0.24333 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.24333 0.06480 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.70349 0.00000 0.00000 0.06621 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.70349 0.00000 0.00000 0.06621 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.70349 0.00000 0.00000 0.06621 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.06621 0.00000 0.00000 0.01792 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.06621 0.00000 0.00000 0.01792 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.06621 0.00000 0.00000 0.01792 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13889 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13889 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13306 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13889 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
0.99823 -0.02401 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.02401 0.69689 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.99776 0.00000 0.00000 -0.04635 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.99776 0.00000 0.00000 -0.04635 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.99776 0.00000 0.00000 -0.04635 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.04635 0.00000 0.00000 0.82671 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.04635 0.00000 0.00000 0.82671 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.04635 0.00000 0.00000 0.82671 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.89113 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.89113 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.93720 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.89113 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.99879 -0.01748 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.01748 0.70008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.99912 0.00000 0.00000 -0.02315 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.99912 0.00000 0.00000 -0.02315 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.99912 0.00000 0.00000 -0.02315 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.02315 0.00000 0.00000 1.03658 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.02315 0.00000 0.00000 1.03658 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.02315 0.00000 0.00000 1.03658 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.61589 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.61589 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.39031 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.61589 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Spin component 1
|
|
0.99777 -0.02952 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.02952 0.68420 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.99666 0.00000 0.00000 -0.06185 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.99666 0.00000 0.00000 -0.06185 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.99666 0.00000 0.00000 -0.06185 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.06185 0.00000 0.00000 0.82263 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.06185 0.00000 0.00000 0.82263 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.06185 0.00000 0.00000 0.82263 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.88438 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.88438 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.92956 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.88438 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Spin component 2
|
|
0.99839 -0.02257 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.02257 0.67366 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.99812 0.00000 0.00000 -0.03731 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.99812 0.00000 0.00000 -0.03731 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.99812 0.00000 0.00000 -0.03731 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.03731 0.00000 0.00000 1.01459 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.03731 0.00000 0.00000 1.01459 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.03731 0.00000 0.00000 1.01459 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.56756 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.56756 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.35665 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.56756 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 13.734E-15; max= 39.412E-15
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.500000000000 0.500000000000 0.500000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.43407023527890 1.43407023527890 1.43407023527890
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 5.420000000000 5.420000000000 5.420000000000 bohr
|
|
= 2.868140470558 2.868140470558 2.868140470558 angstroms
|
|
prteigrs : about to open file t02o_DS4_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.28347 Average Vxc (hartree)= -0.50920
|
|
Magnetization (Bohr magneton)= 4.40614696E+00
|
|
Total spin up = 1.82030735E+01 Total spin down = 1.37969265E+01
|
|
Eigenvalues (hartree) for nkpt= 4 k points, SPIN UP:
|
|
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
-2.95577 -2.94610 -1.70637 -1.70637 -1.70452 -1.69579 -1.69437 -1.69437
|
|
0.01172 0.13217 0.13217 0.19946 0.19946 0.22734 0.24709 0.24868
|
|
0.24868 0.28175 0.28175 0.58767 0.58767 0.62891 0.93150 0.93150
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.61957 0.61957 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= 4 k points, SPIN DOWN:
|
|
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
-2.85466 -2.85107 -1.60980 -1.60980 -1.60683 -1.60212 -1.59955 -1.59955
|
|
0.01705 0.19517 0.19517 0.27156 0.27156 0.30306 0.32095 0.34452
|
|
0.34452 0.36422 0.36422 0.61284 0.61284 0.65023 0.95321 0.95321
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 0.98239 0.98239 0.00027 0.00000 0.00000
|
|
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 : 1.81520643192094E+01
|
|
hartree : 4.64297645419689E+01
|
|
xc : -2.34172013051755E+01
|
|
Ewald energy : -1.71889993187126E+02
|
|
psp_core : 1.45811374803459E+01
|
|
local_psp : -1.18197636166421E+02
|
|
spherical_terms : -1.45046621527902E+01
|
|
internal : -2.48846526411375E+02
|
|
'-kT*entropy' : -2.46620669824513E-03
|
|
total_energy : -2.48848992618073E+02
|
|
total_energy_eV : -6.77152546130469E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 4, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -2.81217228619801E+01
|
|
Ewald energy : -1.71889993187126E+02
|
|
psp_core : 1.45811374803459E+01
|
|
xc_dc : -3.92758781857556E+01
|
|
spherical_terms : -2.27406762364759E+01
|
|
internal : -2.47447132932378E+02
|
|
'-kT*entropy' : -2.46620669824513E-03
|
|
total_energy_dc : -2.47449599139076E+02
|
|
total_energy_dc_eV : -6.73344602817652E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 6.77617718E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 6.77617718E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 6.77617718E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.9936E+01 GPa]
|
|
- sigma(1 1)= 1.99361982E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.99361982E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.99361982E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 5 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 5, }
|
|
dimensions: {natom: 2, nkpt: 4, mband: 24, nsppol: 2, nspinor: 1, nspden: 2, mpw: 244, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: 30.0, }
|
|
electrons: {nelect: 3.20000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 8.00000000E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.4200000 0.0000000 0.0000000 G(1)= 0.1845018 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.4200000 0.0000000 G(2)= 0.0000000 0.1845018 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.4200000 G(3)= 0.0000000 0.0000000 0.1845018
|
|
Unit cell volume ucvol= 1.5922009E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.07375
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 30.000 => boxcut(ratio)= 2.24490
|
|
|
|
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= 37.796684 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 239.250 239.233
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 5, }
|
|
solver: {iscf: 7, nstep: 48, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-09, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 magn
|
|
ETOT 1 -243.94396948139 -2.44E+02 1.63E+01 1.87E+04 1.902
|
|
ETOT 2 -247.74272375299 -3.80E+00 3.03E-02 3.03E+03 7.500
|
|
ETOT 3 -248.87138371365 -1.13E+00 2.45E-01 1.39E+03 5.644
|
|
ETOT 4 -248.86711711083 4.27E-03 1.11E-02 1.79E+03 5.660
|
|
ETOT 5 -248.83803735265 2.91E-02 7.46E-03 4.80E+03 5.000
|
|
ETOT 6 -248.69202337264 1.46E-01 5.22E-02 5.93E+03 4.948
|
|
ETOT 7 -248.90699694399 -2.15E-01 1.58E-02 5.27E+02 4.185
|
|
ETOT 8 -248.90489822378 2.10E-03 1.22E-03 4.54E+02 4.426
|
|
ETOT 9 -248.88998197393 1.49E-02 9.02E-04 2.20E+02 4.313
|
|
ETOT 10 -248.87953651883 1.04E-02 7.23E-04 2.89E+02 4.952
|
|
ETOT 11 -248.87141627005 8.12E-03 2.03E-04 2.56E+02 4.880
|
|
ETOT 12 -248.86908602581 2.33E-03 7.29E-04 2.90E+02 4.889
|
|
ETOT 13 -248.86623155257 2.85E-03 4.75E-04 2.03E+02 4.264
|
|
ETOT 14 -248.87396712133 -7.74E-03 1.37E-03 3.17E+02 4.999
|
|
ETOT 15 -248.86501194426 8.96E-03 1.67E-04 3.93E+02 5.000
|
|
ETOT 16 -248.86170172997 3.31E-03 2.59E-04 7.11E+02 5.056
|
|
ETOT 17 -248.88156421868 -1.99E-02 6.52E-03 1.81E+03 2.149
|
|
ETOT 18 -248.86559280128 1.60E-02 9.50E-04 1.21E+03 2.367
|
|
ETOT 19 -248.85489183100 1.07E-02 9.51E-04 8.13E+02 2.802
|
|
ETOT 20 -248.85403329932 8.59E-04 3.48E-04 5.78E+01 4.227
|
|
ETOT 21 -248.85246044063 1.57E-03 1.68E-04 3.46E+01 4.641
|
|
ETOT 22 -248.85082034599 1.64E-03 5.83E-05 1.91E+01 4.658
|
|
ETOT 23 -248.84956922332 1.25E-03 9.12E-05 5.06E+00 4.559
|
|
ETOT 24 -248.84928345925 2.86E-04 1.83E-05 1.43E+00 4.362
|
|
ETOT 25 -248.84903023860 2.53E-04 1.01E-05 1.16E+00 4.389
|
|
ETOT 26 -248.84902380732 6.43E-06 1.06E-05 2.84E-01 4.421
|
|
ETOT 27 -248.84901979383 4.01E-06 7.03E-07 4.76E-01 4.429
|
|
ETOT 28 -248.84894712612 7.27E-05 4.06E-06 2.06E-01 4.426
|
|
ETOT 29 -248.84893181536 1.53E-05 1.31E-06 4.29E-02 4.425
|
|
ETOT 30 -248.84891888545 1.29E-05 1.57E-07 1.94E-02 4.424
|
|
ETOT 31 -248.84890585818 1.30E-05 3.90E-07 2.24E-02 4.421
|
|
ETOT 32 -248.84890167749 4.18E-06 2.17E-07 2.72E-03 4.423
|
|
ETOT 33 -248.84889960520 2.07E-06 1.98E-08 8.60E-04 4.422
|
|
ETOT 34 -248.84889774381 1.86E-06 9.75E-08 1.65E-03 4.422
|
|
ETOT 35 -248.84889720156 5.42E-07 1.75E-08 1.68E-03 4.422
|
|
ETOT 36 -248.84889738728 -1.86E-07 1.50E-08 2.15E-04 4.422
|
|
ETOT 37 -248.84889723120 1.56E-07 1.04E-08 2.31E-04 4.422
|
|
ETOT 38 -248.84889721530 1.59E-08 1.53E-10 1.58E-04 4.422
|
|
ETOT 39 -248.84889720079 1.45E-08 3.60E-10 3.26E-05 4.422
|
|
ETOT 40 -248.84889719879 2.01E-09 2.36E-11 9.71E-06 4.422
|
|
ETOT 41 -248.84889719702 1.77E-09 3.13E-11 3.03E-06 4.422
|
|
ETOT 42 -248.84889719580 1.21E-09 3.06E-11 1.46E-06 4.422
|
|
ETOT 43 -248.84889719546 3.41E-10 5.98E-12 1.32E-06 4.422
|
|
ETOT 44 -248.84889719546 4.58E-12 4.60E-13 3.97E-07 4.422
|
|
ETOT 45 -248.84889719543 3.06E-11 4.72E-13 5.32E-08 4.422
|
|
ETOT 46 -248.84889719540 2.56E-11 3.66E-13 1.78E-08 4.422
|
|
ETOT 47 -248.84889719540 -1.39E-12 1.78E-14 2.15E-09 4.422
|
|
ETOT 48 -248.84889719540 3.69E-13 1.01E-14 3.78E-09 4.422
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 6.72462844E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 6.72462844E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 6.72462844E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 48 was not enough SCF cycles to converge;
|
|
potential residual= 3.781E-09 exceeds tolvrs= 1.000E-09
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 5, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 5.4200000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.4200000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.4200000, ]
|
|
lattice_lengths: [ 5.42000, 5.42000, 5.42000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.5922009E+02
|
|
convergence: {deltae: 3.695E-13, res2: 3.781E-09, residm: 1.006E-14, diffor: null, }
|
|
etotal : -2.48848897E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.83449504E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 6.72462844E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 6.72462844E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 6.72462844E-04, ]
|
|
pressure_GPa: -1.9785E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
|
|
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Fe]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0500. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn) Atomic charge
|
|
1 2.10000 8.285001 6.035000 14.320001 2.250000 1.679999
|
|
2 2.10000 8.250001 5.950002 14.200003 2.300000 1.799997
|
|
---------------------------------------------------------------------
|
|
Sum: 16.535002 11.985002 28.520004 4.550000
|
|
Total magnetization (from the atomic spheres): 4.550000
|
|
Total magnetization (exact up - dn): 4.422048
|
|
|
|
Gradient with respect to target (=torque) (scalar + magnetic field):
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0500.
|
|
Atom Radius grchrg T(z) up torque down torque
|
|
1 2.10000 0.024916 0.001315 -0.023601 -0.026231
|
|
2 2.10000 0.073446 -0.001120 -0.074565 -0.072326
|
|
---------------------------------------------------------------------
|
|
Sum: -0.098361 0.000195 -0.098166 -0.098557
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 19.180828663143036
|
|
Compensation charge over fine fft grid = 19.180849508779719
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
-2.50361 0.25653 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.25653 0.06432 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.77733 0.00000 0.00000 0.07496 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.77733 0.00000 0.00000 0.07496 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.77733 0.00000 0.00000 0.07496 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.07496 0.00000 0.00000 0.01742 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.07496 0.00000 0.00000 0.01742 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07496 0.00000 0.00000 0.01742 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19252 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19252 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19773 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19252 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
-2.44385 0.24238 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.24238 0.06501 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.70076 0.00000 0.00000 0.06566 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.70076 0.00000 0.00000 0.06566 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.70076 0.00000 0.00000 0.06566 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.06566 0.00000 0.00000 0.01801 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.06566 0.00000 0.00000 0.01801 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.06566 0.00000 0.00000 0.01801 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13754 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13754 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13170 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13754 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Spin component 1
|
|
-2.50593 0.25741 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.25741 0.06414 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.77949 0.00000 0.00000 0.07547 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.77949 0.00000 0.00000 0.07547 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.77949 0.00000 0.00000 0.07547 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.07547 0.00000 0.00000 0.01734 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.07547 0.00000 0.00000 0.01734 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07547 0.00000 0.00000 0.01734 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19342 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19342 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19858 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19342 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Spin component 2
|
|
-2.44748 0.24353 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.24353 0.06476 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.70458 0.00000 0.00000 0.06635 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.70458 0.00000 0.00000 0.06635 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.70458 0.00000 0.00000 0.06635 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.06635 0.00000 0.00000 0.01791 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.06635 0.00000 0.00000 0.01791 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.06635 0.00000 0.00000 0.01791 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13973 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13973 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13386 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13973 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
0.99824 -0.02381 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.02381 0.70724 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.99778 0.00000 0.00000 -0.04615 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.99778 0.00000 0.00000 -0.04615 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.99778 0.00000 0.00000 -0.04615 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.04615 0.00000 0.00000 0.83478 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.04615 0.00000 0.00000 0.83478 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.04615 0.00000 0.00000 0.83478 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.89854 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.89854 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.94117 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.89854 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.99882 -0.01717 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.01717 0.69857 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.99918 0.00000 0.00000 -0.02229 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.99918 0.00000 0.00000 -0.02229 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.99918 0.00000 0.00000 -0.02229 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.02229 0.00000 0.00000 1.03578 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.02229 0.00000 0.00000 1.03578 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.02229 0.00000 0.00000 1.03578 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.60443 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.60443 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.38341 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.60443 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Spin component 1
|
|
0.99776 -0.02971 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.02971 0.67414 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.99664 0.00000 0.00000 -0.06206 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.99664 0.00000 0.00000 -0.06206 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.99664 0.00000 0.00000 -0.06206 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.06206 0.00000 0.00000 0.81432 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.06206 0.00000 0.00000 0.81432 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.06206 0.00000 0.00000 0.81432 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.87893 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.87893 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.92612 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.87893 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Spin component 2
|
|
0.99836 -0.02283 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.02283 0.67510 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.99808 0.00000 0.00000 -0.03799 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.99808 0.00000 0.00000 -0.03799 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.99808 0.00000 0.00000 -0.03799 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.03799 0.00000 0.00000 1.01627 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.03799 0.00000 0.00000 1.01627 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.03799 0.00000 0.00000 1.01627 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.57629 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.57629 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.36324 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.57629 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 36.970E-16; max= 10.059E-15
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.500000000000 0.500000000000 0.500000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.43407023527890 1.43407023527890 1.43407023527890
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 5.420000000000 5.420000000000 5.420000000000 bohr
|
|
= 2.868140470558 2.868140470558 2.868140470558 angstroms
|
|
prteigrs : about to open file t02o_DS5_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.28345 Average Vxc (hartree)= -0.50920
|
|
Magnetization (Bohr magneton)= 4.42204218E+00
|
|
Total spin up = 1.82110211E+01 Total spin down = 1.37889789E+01
|
|
Eigenvalues (hartree) for nkpt= 4 k points, SPIN UP:
|
|
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
-2.95285 -2.94937 -1.70515 -1.70515 -1.70242 -1.69823 -1.69593 -1.69593
|
|
0.01168 0.13204 0.13204 0.19927 0.19927 0.22708 0.24699 0.24859
|
|
0.24859 0.28158 0.28158 0.58759 0.58759 0.62881 0.93147 0.93147
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.62939 0.62939 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= 4 k points, SPIN DOWN:
|
|
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
-2.85494 -2.85006 -1.60948 -1.60948 -1.60656 -1.60168 -1.59915 -1.59915
|
|
0.01710 0.19538 0.19538 0.27193 0.27193 0.30366 0.32099 0.34477
|
|
0.34477 0.36451 0.36451 0.61298 0.61298 0.65036 0.95330 0.95330
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 0.97918 0.97918 0.00018 0.00000 0.00000
|
|
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 : 1.81519146568493E+01
|
|
hartree : 4.64305636739106E+01
|
|
xc : -2.34178476975507E+01
|
|
Ewald energy : -1.71889993187126E+02
|
|
psp_core : 1.45811374803459E+01
|
|
local_psp : -1.18198644193576E+02
|
|
spherical_terms : -1.45035419908070E+01
|
|
internal : -2.48846411034232E+02
|
|
'-kT*entropy' : -2.48616117241828E-03
|
|
total_energy : -2.48848897195404E+02
|
|
total_energy_eV : -6.77152286472182E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 5, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -2.81202465399279E+01
|
|
Ewald energy : -1.71889993187126E+02
|
|
psp_core : 1.45811374803459E+01
|
|
xc_dc : -3.92764552602235E+01
|
|
spherical_terms : -2.27415152897672E+01
|
|
internal : -2.47447072572976E+02
|
|
'-kT*entropy' : -2.48616117241828E-03
|
|
total_energy_dc : -2.47449558734149E+02
|
|
total_energy_dc_eV : -6.73344492870254E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 6.72462844E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 6.72462844E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 6.72462844E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.9785E+01 GPa]
|
|
- sigma(1 1)= 1.97845366E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.97845366E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.97845366E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 5.4200000000E+00 5.4200000000E+00 5.4200000000E+00 Bohr
|
|
amu 5.58470000E+01
|
|
chkprim 0
|
|
chksymtnons 3
|
|
chrgat1 0.00000000E+00 0.00000000E+00
|
|
chrgat2 0.00000000E+00 0.00000000E+00
|
|
chrgat3 0.00000000E+00 0.00000000E+00
|
|
chrgat4 1.68000000E+00 1.80000000E+00
|
|
chrgat5 1.68000000E+00 1.80000000E+00
|
|
constraint_kind1 0
|
|
constraint_kind2 1
|
|
constraint_kind3 1
|
|
constraint_kind4 10
|
|
constraint_kind5 11
|
|
ecut 1.00000000E+01 Hartree
|
|
etotal1 -2.4885297616E+02
|
|
etotal2 -2.4885297449E+02
|
|
etotal3 -2.4885296334E+02
|
|
etotal4 -2.4884899262E+02
|
|
etotal5 -2.4884889720E+02
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart3 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart4 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart5 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
- fftalg 512
|
|
grchrg1 -0.0000000000E+00 -0.0000000000E+00
|
|
grchrg2 -0.0000000000E+00 -0.0000000000E+00
|
|
grchrg3 -0.0000000000E+00 -0.0000000000E+00
|
|
grchrg4 2.6988446333E-02 7.1332289148E-02
|
|
grchrg5 2.4915862033E-02 7.3445505771E-02
|
|
grspin1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
grspin2 0.0000000000E+00 0.0000000000E+00 -1.4818932038E-04
|
|
0.0000000000E+00 0.0000000000E+00 -1.4818932038E-04
|
|
grspin3 0.0000000000E+00 0.0000000000E+00 -5.7901420215E-04
|
|
0.0000000000E+00 0.0000000000E+00 1.6920666365E-04
|
|
grspin4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
grspin5 0.0000000000E+00 0.0000000000E+00 1.3148425187E-03
|
|
0.0000000000E+00 0.0000000000E+00 -1.1196416432E-03
|
|
iscf 7
|
|
ixc 11
|
|
jdtset 1 2 3 4 5
|
|
kpt 1.25000000E-01 1.25000000E-01 1.25000000E-01
|
|
3.75000000E-01 1.25000000E-01 1.25000000E-01
|
|
3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
3.75000000E-01 3.75000000E-01 3.75000000E-01
|
|
kptrlatt 4 0 0 0 4 0 0 0 4
|
|
kptrlen 2.16800000E+01
|
|
magcon_lambda 2.0000000000E-01
|
|
P mkmem 4
|
|
natom 2
|
|
nband 24
|
|
ndtset 5
|
|
ngfft 16 16 16
|
|
ngfftdg 30 30 30
|
|
nkpt 4
|
|
nspden 2
|
|
nsppol 2
|
|
nstep1 50
|
|
nstep2 50
|
|
nstep3 24
|
|
nstep4 50
|
|
nstep5 48
|
|
nsym1 96
|
|
nsym2 96
|
|
nsym3 48
|
|
nsym4 48
|
|
nsym5 48
|
|
ntypat 1
|
|
occ1 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 0.662797
|
|
0.662797 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.999999 0.995014
|
|
0.904637 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 0.605305
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.999999 0.999999 0.999996 0.999996
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 0.979699
|
|
0.979699 0.000212 0.000000 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 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 0.999962
|
|
0.999501 0.734110 0.000000 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 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.999965 0.999775 0.000000 0.000000 0.000000 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 1.000000
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1.000000 1.000000 1.000000 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 0.000000
|
|
occ2 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 0.648083
|
|
0.648083 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
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1.000000 1.000000 1.000000 1.000000 0.999999 0.994612
|
|
0.897914 0.000000 0.000000 0.000000 0.000000 0.000000
|
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 0.591317
|
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
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1.000000 1.000000 0.999999 0.999999 0.999995 0.999995
|
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
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1.000000 1.000000 1.000000 1.000000 1.000000 0.983854
|
|
0.983854 0.000305 0.000000 0.000000 0.000000 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 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 0.999973
|
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0.999638 0.762032 0.000000 0.000000 0.000000 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 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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0.999972 0.999820 0.000000 0.000000 0.000000 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 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ3 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
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1.000000 1.000000 1.000000 1.000000 1.000000 0.641993
|
|
0.641993 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 0.999999 0.994461
|
|
0.894827 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 0.585583
|
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
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1.000000 1.000000 0.999999 0.999999 0.999994 0.999994
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
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1.000000 1.000000 1.000000 1.000000 1.000000 0.985444
|
|
0.985444 0.000359 0.000000 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 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 0.999977
|
|
0.999687 0.773915 0.000000 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 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.999974 0.999837 0.000000 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 1.000000
|
|
1.000000 1.000000 1.000000 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 0.000000
|
|
occ4 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 0.619566
|
|
0.619566 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.999998 0.995420
|
|
0.881567 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.999999 0.584842
|
|
0.000001 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.999999 0.999999 0.999986 0.999986
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 0.982390
|
|
0.982390 0.000268 0.000000 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 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 0.999988
|
|
0.999734 0.803736 0.000000 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 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.999997 0.000000 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 1.000000
|
|
1.000000 1.000000 1.000000 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 0.000000
|
|
occ5 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 0.629395
|
|
0.629395 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.999999 0.995651
|
|
0.886516 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.999999 0.594302
|
|
0.000001 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.999999 0.999999 0.999989 0.999989
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 0.979181
|
|
0.979181 0.000177 0.000000 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 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 0.999984
|
|
0.999661 0.784789 0.000000 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 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.999997 0.000000 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 1.000000
|
|
1.000000 1.000000 1.000000 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 0.000000
|
|
occopt 7
|
|
pawecutdg 3.00000000E+01 Hartree
|
|
ratsm 5.00000000E-02 Bohr
|
|
ratsph 2.10000000E+00 Bohr
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup1 0
|
|
spgroup2 0
|
|
spgroup3 221
|
|
spgroup4 221
|
|
spgroup5 221
|
|
spinat1 0.0000000000E+00 0.0000000000E+00 2.2800000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 2.2800000000E+00
|
|
spinat2 0.0000000000E+00 0.0000000000E+00 2.2800000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 2.2800000000E+00
|
|
spinat3 0.0000000000E+00 0.0000000000E+00 2.2500000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 2.3000000000E+00
|
|
spinat4 0.0000000000E+00 0.0000000000E+00 2.2800000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 2.2800000000E+00
|
|
spinat5 0.0000000000E+00 0.0000000000E+00 2.2500000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 2.3000000000E+00
|
|
strten1 1.3707378949E-03 1.3707378949E-03 1.3707378949E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 1.3797181360E-03 1.3797181360E-03 1.3797181360E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten3 1.3833569771E-03 1.3833569771E-03 1.3833569771E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten4 6.7761771810E-04 6.7761771810E-04 6.7761771810E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten5 6.7246284378E-04 6.7246284378E-04 6.7246284378E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symafm1 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1
|
|
symafm2 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1
|
|
symafm3 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1
|
|
symafm4 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1
|
|
symafm5 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1
|
|
symrel1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1
|
|
1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
|
|
1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
|
|
1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1
|
|
0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
|
|
0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
|
|
0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1
|
|
0 1 0 -1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1
|
|
0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1
|
|
0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
|
|
0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1
|
|
0 -1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1
|
|
0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0
|
|
0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0
|
|
0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0
|
|
0 0 1 -1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0
|
|
0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0
|
|
0 0 1 1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0
|
|
0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0
|
|
0 0 -1 1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0
|
|
1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0
|
|
-1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0
|
|
-1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0
|
|
1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1 0 1 0
|
|
-1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0
|
|
1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1 0 -1 0
|
|
1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0
|
|
-1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1 0 1 0
|
|
0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0
|
|
0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0
|
|
0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0
|
|
0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1 1 0 0
|
|
0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0
|
|
0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1 -1 0 0
|
|
0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0
|
|
0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1 1 0 0
|
|
0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0
|
|
0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0
|
|
0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0
|
|
0 0 1 0 -1 0 1 0 0 0 0 1 0 -1 0 1 0 0
|
|
0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0
|
|
0 0 1 0 1 0 -1 0 0 0 0 1 0 1 0 -1 0 0
|
|
0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0
|
|
0 0 -1 0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0
|
|
symrel2 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1
|
|
1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
|
|
1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
|
|
1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1
|
|
0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
|
|
0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
|
|
0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1
|
|
0 1 0 -1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1
|
|
0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1
|
|
0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
|
|
0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1
|
|
0 -1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1
|
|
0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0
|
|
0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0
|
|
0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0
|
|
0 0 1 -1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0
|
|
0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0
|
|
0 0 1 1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0
|
|
0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0
|
|
0 0 -1 1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0
|
|
1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0
|
|
-1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0
|
|
-1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0
|
|
1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1 0 1 0
|
|
-1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0
|
|
1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1 0 -1 0
|
|
1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0
|
|
-1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1 0 1 0
|
|
0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0
|
|
0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0
|
|
0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0
|
|
0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1 1 0 0
|
|
0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0
|
|
0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1 -1 0 0
|
|
0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0
|
|
0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1 1 0 0
|
|
0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0
|
|
0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0
|
|
0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0
|
|
0 0 1 0 -1 0 1 0 0 0 0 1 0 -1 0 1 0 0
|
|
0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0
|
|
0 0 1 0 1 0 -1 0 0 0 0 1 0 1 0 -1 0 0
|
|
0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0
|
|
0 0 -1 0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0
|
|
symrel3 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
|
|
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
|
|
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
|
|
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
|
|
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
|
|
0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
|
|
0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
|
|
0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
|
|
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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tnons3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons4 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons5 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
tolvrs 1.00000000E-09
|
|
tsmear 8.00000000E-03 Hartree
|
|
typat 1 1
|
|
useylm 1
|
|
wtk 0.12500 0.37500 0.37500 0.12500
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.4340702353E+00 1.4340702353E+00 1.4340702353E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.7100000000E+00 2.7100000000E+00 2.7100000000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
znucl 26.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
|
|
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
|
|
- Comment: PAW calculations. Strong suggestion to cite this paper.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
|
|
-
|
|
- [2] The Abinit project: Impact, environment and recent developments.
|
|
- Computer Phys. Comm. 248, 107042 (2020).
|
|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
|
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
|
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
|
|
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
|
|
-
|
|
- [3] ABINIT: Overview, and focus on selected capabilities
|
|
- J. Chem. Phys. 152, 124102 (2020).
|
|
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
|
|
- G.Brunin, D.Caliste, M.Cote,
|
|
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
|
|
- A.Martin,
|
|
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
|
|
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
|
|
- Comment: a global overview of ABINIT, with focus on selected capabilities .
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- Note that a version of this paper, that is not formatted for J. Chem. Phys
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- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.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/#romero2020
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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.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
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|
-
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- And optionally:
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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.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
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-
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- Proc. 0 individual time (sec): cpu= 23.4 wall= 24.1
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================================================================================
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Calculation completed.
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.Delivered 2 WARNINGs and 23 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 23.4 wall= 24.1
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