mirror of https://github.com/abinit/abinit.git
1213 lines
70 KiB
Plaintext
1213 lines
70 KiB
Plaintext
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.Version 10.1.6.7 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 27 Sep 2024.
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- ( at 11h09 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/baguetl_cprj-in-memory-forces/tests/TestBot_MPI1/v9_t202/t202.abi
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- output file -> t202.abo
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- root for input files -> t202i
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- root for output files -> t202o
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DATASET 1 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 1.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
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lnmax = 6 mgfft = 10 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 2
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occopt = 7 xclevel = 1
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- mband = 16 mffmem = 1 mkmem = 1
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mpw = 40 nfft = 1000 nkpt = 1
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 16 nfftf = 4096
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================================================================================
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P This job should need less than 3.608 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.012 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
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================================================================================
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DATASET 2 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 2.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
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lnmax = 6 mgfft = 10 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 2
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occopt = 7 xclevel = 1
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- mband = 16 mffmem = 1 mkmem = 1
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mpw = 40 nfft = 1000 nkpt = 1
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 16 nfftf = 4096
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================================================================================
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P This job should need less than 3.608 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.012 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
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================================================================================
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DATASET 3 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 3.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
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lnmax = 6 mgfft = 10 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 2
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occopt = 7 xclevel = 1
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- mband = 16 mffmem = 1 mkmem = 1
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mpw = 40 nfft = 1000 nkpt = 1
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 16 nfftf = 4096
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================================================================================
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P This job should need less than 3.608 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.012 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
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================================================================================
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--------------------------------------------------------------------------------
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------------- Echo of variables that govern the present computation ------------
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--------------------------------------------------------------------------------
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-
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- outvars: echo of selected default values
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- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
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-
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- outvars: echo of global parameters not present in the input file
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- max_nthreads = 0
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-
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-outvars: echo values of preprocessed input variables --------
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acell 7.9200000000E+00 7.9200000000E+00 7.9200000000E+00 Bohr
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amu 5.86900000E+01 1.59994000E+01
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bandpp 8
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chksymbreak 0
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ecut 4.00000000E+00 Hartree
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- fftalg 512
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istwfk 1
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ixc 7
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jdtset 1 2 3
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kpt 5.00000000E-01 5.00000000E-01 5.00000000E-01
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kptrlatt 1 0 0 0 1 0 0 0 1
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kptrlen 5.60028571E+00
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P mkmem 1
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natom 2
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nband 16
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ndtset 3
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ngfft 10 10 10
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ngfftdg 16 16 16
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nkpt 1
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nblock_lobpcg 2
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nstep 100
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nsym 48
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ntypat 2
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occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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0.000000 0.000000 0.000000 0.000000
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occopt 7
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pawecutdg 8.00000000E+00 Hartree
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prtvol 5
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rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
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5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
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5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
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shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
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spgroup 225
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symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
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-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
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0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
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-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
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0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 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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0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
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-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
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0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
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1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
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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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1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
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0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
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-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
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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 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
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1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 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 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
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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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1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
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0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
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-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
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tolvrs 1.00000000E-10
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tolwfr1 0.00000000E+00
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tolwfr2 0.00000000E+00
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tolwfr3 1.00000000E-15
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tolwfr_diago1 0.00000000E+00
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tolwfr_diago2 1.00000000E-18
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tolwfr_diago3 1.00000000E-18
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tsmear 5.00000000E-03 Hartree
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typat 1 2
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useylm 1
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wfoptalg 114
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xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.0955417460E+00 2.0955417460E+00 2.0955417460E+00
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xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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3.9600000000E+00 3.9600000000E+00 3.9600000000E+00
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xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
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znucl 28.00000 8.00000
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================================================================================
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chkinp: Checking input parameters for consistency, jdtset= 1.
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chkinp: Checking input parameters for consistency, jdtset= 2.
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chkinp: Checking input parameters for consistency, jdtset= 3.
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================================================================================
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== DATASET 1 ==================================================================
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- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
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--- !DatasetInfo
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iteration_state: {dtset: 1, }
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dimensions: {natom: 2, nkpt: 1, mband: 16, nsppol: 1, nspinor: 1, nspden: 1, mpw: 40, }
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cutoff_energies: {ecut: 4.0, pawecutdg: 8.0, }
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electrons: {nelect: 2.40000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 5.00000000E-03, }
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meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
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...
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Exchange-correlation functional for the present dataset will be:
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LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
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Citation for XC functional:
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J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 0.0000000 3.9600000 3.9600000 G(1)= -0.1262626 0.1262626 0.1262626
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R(2)= 3.9600000 0.0000000 3.9600000 G(2)= 0.1262626 -0.1262626 0.1262626
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R(3)= 3.9600000 3.9600000 0.0000000 G(3)= 0.1262626 0.1262626 -0.1262626
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Unit cell volume ucvol= 1.2419827E+02 bohr^3
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Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
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Coarse grid specifications (used for wave-functions):
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10
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ecut(hartree)= 4.000 => boxcut(ratio)= 2.00306
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Fine grid specifications (used for densities):
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
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ecut(hartree)= 8.000 => boxcut(ratio)= 2.24388
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getcut : COMMENT -
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Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
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is sufficient for exact treatment of convolution.
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Such a large boxcut is a waste : you could raise ecut
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e.g. ecut= 10.069997 Hartrees makes boxcut=2
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--- Pseudopotential description ------------------------------------------------
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- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/baguetl_cprj-in-memory-forces/tests/Pspdir/28ni.paw
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/baguetl_cprj-in-memory-forces/tests/Pspdir/28ni.paw
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- Paw atomic data for element Ni - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.0.5
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- 28.00000 18.00000 20061204 znucl, zion, pspdat
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7 7 2 0 350 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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Pseudopotential format is: paw3
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basis_size (lnmax)= 5 (lmn_size= 13), orbitals= 0 0 1 1 2
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Spheres core radius: rc_sph= 2.30000000
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3 radial meshes are used:
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- mesh 1: r(i)=AA*exp(BB*(i-2)), size= 350 , AA= 0.11804E-04 BB= 0.35000E-01
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- mesh 2: r(i)=step*(i-1), size= 921 , step= 0.25000E-02
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- mesh 3: r(i)=AA*exp(BB*(i-2)), size= 391 , AA= 0.11804E-04 BB= 0.35000E-01
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Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
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Radius for shape functions = sphere core radius
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Radial grid used for partial waves is grid 1
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Radial grid used for projectors is grid 2
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Radial grid used for (t)core density is grid 1
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Radial grid used for Vloc is grid 3
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Compensation charge density is taken into account in XC energy/potential
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pspatm: atomic psp has been read and splines computed
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- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/baguetl_cprj-in-memory-forces/tests/Pspdir/8o.2.paw
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/baguetl_cprj-in-memory-forces/tests/Pspdir/8o.2.paw
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- Paw atomic data extracted from US-psp (D.Vanderbilt): Oxygen
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- 8.00000 6.00000 20050722 znucl, zion, pspdat
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7 11 2 0 489 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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Pseudopotential format is: paw3
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basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
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Spheres core radius: rc_sph= 1.21105161
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4 radial meshes are used:
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- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 489 , AA= 0.30984E-03 BB= 0.16949E-01
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- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 548 , AA= 0.30984E-03 BB= 0.16949E-01
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- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 509 , AA= 0.30984E-03 BB= 0.16949E-01
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- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 613 , AA= 0.30984E-03 BB= 0.16949E-01
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Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
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Radius for shape functions = sphere core radius
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Radial grid used for partial waves is grid 1
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Radial grid used for projectors is grid 2
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Radial grid used for (t)core density is grid 3
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Radial grid used for Vloc is grid 4
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Compensation charge density is taken into account in XC energy/potential
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pspatm: atomic psp has been read and splines computed
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1.33188396E+03 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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P newkpt: treating 16 bands with npw= 40 for ikpt= 1 by node 0
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_setup2: Arith. and geom. avg. npw (full set) are 40.000 40.000
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================================================================================
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--- !BeginCycle
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iteration_state: {dtset: 1, }
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solver: {iscf: 17, nstep: 100, nline: 4, wfoptalg: 114, }
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tolerances: {tolvrs: 1.00E-10, }
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...
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iter Etot(hartree) deltaE(h) residm nres2
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ETOT 1 -177.04146538414 -1.770E+02 2.530E-12 3.257E+01
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ETOT 2 -173.87581233315 3.166E+00 8.368E-14 3.942E+00
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ETOT 3 -173.71458637477 1.612E-01 1.922E-10 1.079E-01
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ETOT 4 -173.71028667089 4.300E-03 3.620E-11 4.664E-03
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ETOT 5 -173.71008537153 2.013E-04 2.765E-12 5.703E-05
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ETOT 6 -173.71008142315 3.948E-06 8.828E-15 1.428E-06
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ETOT 7 -173.71008154431 -1.212E-07 1.615E-15 3.372E-08
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ETOT 8 -173.71008160169 -5.738E-08 2.633E-17 7.379E-10
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ETOT 9 -173.71008162031 -1.862E-08 6.089E-19 1.124E-11
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At SCF step 9 nres2 = 1.12E-11 < tolvrs= 1.00E-10 =>converged.
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= 1.55109092E-01 sigma(3 2)= 0.00000000E+00
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sigma(2 2)= 1.55109092E-01 sigma(3 1)= 0.00000000E+00
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sigma(3 3)= 1.55109092E-01 sigma(2 1)= 0.00000000E+00
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--- !ResultsGS
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iteration_state: {dtset: 1, }
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comment : Summary of ground state results
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lattice_vectors:
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- [ 0.0000000, 3.9600000, 3.9600000, ]
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- [ 3.9600000, 0.0000000, 3.9600000, ]
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- [ 3.9600000, 3.9600000, 0.0000000, ]
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lattice_lengths: [ 5.60029, 5.60029, 5.60029, ]
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lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
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lattice_volume: 1.2419827E+02
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convergence: {deltae: -1.862E-08, res2: 1.124E-11, residm: 6.089E-19, diffor: null, }
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etotal : -1.73710082E+02
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entropy : 0.00000000E+00
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fermie : 2.49946215E-01
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cartesian_stress_tensor: # hartree/bohr^3
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- [ 1.55109092E-01, 0.00000000E+00, 0.00000000E+00, ]
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- [ 0.00000000E+00, 1.55109092E-01, 0.00000000E+00, ]
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- [ 0.00000000E+00, 0.00000000E+00, 1.55109092E-01, ]
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pressure_GPa: -4.5635E+03
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xred :
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- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
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- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, O]
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cartesian_forces: # hartree/bohr
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- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
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- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
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force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
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...
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Integrated electronic density in atomic spheres:
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------------------------------------------------
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Atom Sphere_radius Integrated_density
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1 2.30000 17.46632626
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2 1.21105 2.19730974
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PAW TEST:
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==== Compensation charge inside spheres ============
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The following values must be close to each other ...
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Compensation charge over spherical meshes = 8.781576190848128
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Compensation charge over fine fft grid = 8.781958808787305
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==== Results concerning PAW augmentation regions ====
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Total pseudopotential strength Dij (hartree):
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Atom # 1
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-4.10354 -1.41318 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
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-1.41318 -0.68852 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
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0.00000 0.00000 -3.82823 0.00000 0.00000 -0.89403 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
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0.00000 0.00000 0.00000 -3.82823 0.00000 0.00000 -0.89403 0.00000 0.00000 0.00000 0.00000 0.00000 ...
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0.00000 0.00000 0.00000 0.00000 -3.82823 0.00000 0.00000 -0.89403 0.00000 0.00000 0.00000 0.00000 ...
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0.00000 0.00000 -0.89403 0.00000 0.00000 -0.40371 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
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0.00000 0.00000 0.00000 -0.89403 0.00000 0.00000 -0.40371 0.00000 0.00000 0.00000 0.00000 0.00000 ...
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0.00000 0.00000 0.00000 0.00000 -0.89403 0.00000 0.00000 -0.40371 0.00000 0.00000 0.00000 0.00000 ...
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.69840 0.00000 0.00000 0.00000 ...
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.69840 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.69980 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.69840 ...
|
|
... only 12 components have been written...
|
|
Atom # 2
|
|
0.71127 1.20331 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
1.20331 2.03284 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.48756 0.00000 0.00000 -0.61160 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.48756 0.00000 0.00000 -0.61160 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.48756 0.00000 0.00000 -0.61160 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.61160 0.00000 0.00000 -0.74301 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.61160 0.00000 0.00000 -0.74301 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.61160 0.00000 0.00000 -0.74301 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02731 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02731 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02746 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02731 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
1.46753 0.50076 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.50076 0.40034 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.05085 0.00000 0.00000 1.06267 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.05085 0.00000 0.00000 1.06267 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.05085 0.00000 0.00000 1.06267 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.06267 0.00000 0.00000 1.08649 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.06267 0.00000 0.00000 1.08649 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.06267 0.00000 0.00000 1.08649 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.22940 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.22940 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.12901 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.22940 ...
|
|
... only 12 components have been written...
|
|
Atom # 2
|
|
5.27656 -1.40608 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-1.40608 0.37768 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 7.65207 0.00000 0.00000 -4.32747 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 7.65207 0.00000 0.00000 -4.32747 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 7.65207 0.00000 0.00000 -4.32747 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -4.32747 0.00000 0.00000 2.48449 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -4.32747 0.00000 0.00000 2.48449 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -4.32747 0.00000 0.00000 2.48449 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05636 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05636 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.37362 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05636 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 62.504E-21; max= 60.888E-20
|
|
0.5000 0.5000 0.5000 1 6.08881E-19 kpt; spin; max resid(k); each band:
|
|
1.44E-21 1.90E-21 1.03E-22 1.54E-22 2.38E-23 3.38E-19 6.09E-19 3.34E-20
|
|
1.40E-21 1.19E-21 3.86E-21 4.08E-21 4.01E-22 1.03E-22 3.20E-21 1.73E-21
|
|
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 2.09554174601640 2.09554174601640 2.09554174601640
|
|
|
|
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= 7.920000000000 7.920000000000 7.920000000000 bohr
|
|
= 4.191083492033 4.191083492033 4.191083492033 angstroms
|
|
prteigrs : about to open file t202o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.24995 Average Vxc (hartree)= -0.55902
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 16, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-4.83596 -3.22600 -3.22600 -3.03556 -0.70872 -0.41125 -0.41125 -0.27873
|
|
-0.03732 -0.03732 0.19838 0.24995 0.24995 0.69061 1.04683 1.04683
|
|
occupation numbers for kpt# 1
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
2.00000 2.00000 2.00000 1.00000 1.00000 0.00000 0.00000 0.00000
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 1.4102E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 1.3181E+00 at reduced coord. 0.0000 0.0625 0.9375
|
|
) Minimum= 6.0602E-03 at reduced coord. 0.2500 0.2500 0.2500
|
|
)Next minimum= 6.0602E-03 at reduced coord. 0.7500 0.7500 0.7500
|
|
Integrated= 2.4000E+01
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.34811555494400E+01
|
|
hartree : 1.70464186407223E+01
|
|
xc : -1.43224001198829E+01
|
|
Ewald energy : -1.19061404659597E+02
|
|
psp_core : 1.07238525879687E+01
|
|
local_psp : -5.59287542643213E+01
|
|
spherical_terms : -3.56433067210529E+01
|
|
internal : -1.73704438986723E+02
|
|
'-kT*entropy' : -5.64189583547796E-03
|
|
total_energy : -1.73710080882559E+02
|
|
total_energy_eV : -4.72689169124695E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 1, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -3.15195844007783E+01
|
|
Ewald energy : -1.19061404659597E+02
|
|
psp_core : 1.07238525879687E+01
|
|
xc_dc : -1.25848149920196E+01
|
|
spherical_terms : -2.12624882600503E+01
|
|
internal : -1.73704439724476E+02
|
|
'-kT*entropy' : -5.64189583547796E-03
|
|
total_energy_dc : -1.73710081620312E+02
|
|
total_energy_dc_eV : -4.72689171132224E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.55109092E-01 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.55109092E-01 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.55109092E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -4.5635E+03 GPa]
|
|
- sigma(1 1)= 4.56346627E+03 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 4.56346627E+03 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 4.56346627E+03 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: 1, mband: 16, nsppol: 1, nspinor: 1, nspden: 1, mpw: 40, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: 8.0, }
|
|
electrons: {nelect: 2.40000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 5.00000000E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.9600000 3.9600000 G(1)= -0.1262626 0.1262626 0.1262626
|
|
R(2)= 3.9600000 0.0000000 3.9600000 G(2)= 0.1262626 -0.1262626 0.1262626
|
|
R(3)= 3.9600000 3.9600000 0.0000000 G(3)= 0.1262626 0.1262626 -0.1262626
|
|
Unit cell volume ucvol= 1.2419827E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.00306
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 8.000 => boxcut(ratio)= 2.24388
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 10.069997 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 16 bands with npw= 40 for ikpt= 1 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 40.000 40.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 17, nstep: 100, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-10, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -177.04146538414 -1.770E+02 2.530E-12 3.257E+01
|
|
ETOT 2 -173.87581233315 3.166E+00 8.368E-14 3.942E+00
|
|
ETOT 3 -173.71458637477 1.612E-01 1.922E-10 1.079E-01
|
|
ETOT 4 -173.71028667089 4.300E-03 3.620E-11 4.664E-03
|
|
ETOT 5 -173.71008537153 2.013E-04 2.765E-12 5.703E-05
|
|
ETOT 6 -173.71008142315 3.948E-06 8.828E-15 1.428E-06
|
|
ETOT 7 -173.71008154431 -1.212E-07 1.615E-15 3.372E-08
|
|
ETOT 8 -173.71008160169 -5.738E-08 2.633E-17 7.379E-10
|
|
ETOT 9 -173.71008162031 -1.862E-08 6.089E-19 1.124E-11
|
|
|
|
At SCF step 9 nres2 = 1.12E-11 < tolvrs= 1.00E-10 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.55109092E-01 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.55109092E-01 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.55109092E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.9600000, 3.9600000, ]
|
|
- [ 3.9600000, 0.0000000, 3.9600000, ]
|
|
- [ 3.9600000, 3.9600000, 0.0000000, ]
|
|
lattice_lengths: [ 5.60029, 5.60029, 5.60029, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.2419827E+02
|
|
convergence: {deltae: -1.862E-08, res2: 1.124E-11, residm: 6.089E-19, diffor: null, }
|
|
etotal : -1.73710082E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.49946215E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.55109092E-01, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.55109092E-01, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.55109092E-01, ]
|
|
pressure_GPa: -4.5635E+03
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
|
|
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, O]
|
|
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 density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.30000 17.46632626
|
|
2 1.21105 2.19730974
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 8.781576190848128
|
|
Compensation charge over fine fft grid = 8.781958808775263
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
-4.10354 -1.41318 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-1.41318 -0.68852 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -3.82823 0.00000 0.00000 -0.89403 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -3.82823 0.00000 0.00000 -0.89403 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -3.82823 0.00000 0.00000 -0.89403 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.89403 0.00000 0.00000 -0.40371 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.89403 0.00000 0.00000 -0.40371 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.89403 0.00000 0.00000 -0.40371 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.69840 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.69840 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.69980 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.69840 ...
|
|
... only 12 components have been written...
|
|
Atom # 2
|
|
0.71127 1.20331 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
1.20331 2.03284 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.48756 0.00000 0.00000 -0.61160 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.48756 0.00000 0.00000 -0.61160 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.48756 0.00000 0.00000 -0.61160 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.61160 0.00000 0.00000 -0.74301 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.61160 0.00000 0.00000 -0.74301 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.61160 0.00000 0.00000 -0.74301 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02731 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02731 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02746 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02731 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
1.46753 0.50076 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.50076 0.40034 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.05085 0.00000 0.00000 1.06267 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.05085 0.00000 0.00000 1.06267 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.05085 0.00000 0.00000 1.06267 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.06267 0.00000 0.00000 1.08649 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.06267 0.00000 0.00000 1.08649 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.06267 0.00000 0.00000 1.08649 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.22940 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.22940 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.12901 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.22940 ...
|
|
... only 12 components have been written...
|
|
Atom # 2
|
|
5.27656 -1.40608 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-1.40608 0.37768 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 7.65207 0.00000 0.00000 -4.32747 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 7.65207 0.00000 0.00000 -4.32747 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 7.65207 0.00000 0.00000 -4.32747 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -4.32747 0.00000 0.00000 2.48449 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -4.32747 0.00000 0.00000 2.48449 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -4.32747 0.00000 0.00000 2.48449 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05636 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05636 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.37362 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05636 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 84.118E-21; max= 60.888E-20
|
|
0.5000 0.5000 0.5000 1 6.08881E-19 kpt; spin; max resid(k); each band:
|
|
1.44E-21 1.90E-21 1.03E-22 1.54E-22 2.38E-23 3.38E-19 6.09E-19 3.34E-20
|
|
1.40E-21 1.19E-21 4.03E-20 4.08E-21 4.01E-22 3.51E-20 1.95E-19 8.40E-20
|
|
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 2.09554174601640 2.09554174601640 2.09554174601640
|
|
|
|
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= 7.920000000000 7.920000000000 7.920000000000 bohr
|
|
= 4.191083492033 4.191083492033 4.191083492033 angstroms
|
|
prteigrs : about to open file t202o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.24995 Average Vxc (hartree)= -0.55902
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 16, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-4.83596 -3.22600 -3.22600 -3.03556 -0.70872 -0.41125 -0.41125 -0.27873
|
|
-0.03732 -0.03732 0.19838 0.24995 0.24995 0.69061 1.04683 1.04683
|
|
occupation numbers for kpt# 1
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
2.00000 2.00000 2.00000 1.00000 1.00000 0.00000 0.00000 0.00000
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 1.4102E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 1.3181E+00 at reduced coord. 0.0000 0.0625 0.9375
|
|
) Minimum= 6.0602E-03 at reduced coord. 0.2500 0.2500 0.2500
|
|
)Next minimum= 6.0602E-03 at reduced coord. 0.7500 0.7500 0.7500
|
|
Integrated= 2.4000E+01
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 2, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.34811555496874E+01
|
|
hartree : 1.70464186407223E+01
|
|
xc : -1.43224001198829E+01
|
|
Ewald energy : -1.19061404659597E+02
|
|
psp_core : 1.07238525879687E+01
|
|
local_psp : -5.59287542643213E+01
|
|
spherical_terms : -3.56433067210529E+01
|
|
internal : -1.73704438986476E+02
|
|
'-kT*entropy' : -5.64189583547796E-03
|
|
total_energy : -1.73710080882311E+02
|
|
total_energy_eV : -4.72689169124022E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 2, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -3.15195844007784E+01
|
|
Ewald energy : -1.19061404659597E+02
|
|
psp_core : 1.07238525879687E+01
|
|
xc_dc : -1.25848149920196E+01
|
|
spherical_terms : -2.12624882600503E+01
|
|
internal : -1.73704439724477E+02
|
|
'-kT*entropy' : -5.64189583547796E-03
|
|
total_energy_dc : -1.73710081620312E+02
|
|
total_energy_dc_eV : -4.72689171132224E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.55109092E-01 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.55109092E-01 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.55109092E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -4.5635E+03 GPa]
|
|
- sigma(1 1)= 4.56346627E+03 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 4.56346627E+03 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 4.56346627E+03 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: 1, mband: 16, nsppol: 1, nspinor: 1, nspden: 1, mpw: 40, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: 8.0, }
|
|
electrons: {nelect: 2.40000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 5.00000000E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.9600000 3.9600000 G(1)= -0.1262626 0.1262626 0.1262626
|
|
R(2)= 3.9600000 0.0000000 3.9600000 G(2)= 0.1262626 -0.1262626 0.1262626
|
|
R(3)= 3.9600000 3.9600000 0.0000000 G(3)= 0.1262626 0.1262626 -0.1262626
|
|
Unit cell volume ucvol= 1.2419827E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.00306
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 8.000 => boxcut(ratio)= 2.24388
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 10.069997 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 16 bands with npw= 40 for ikpt= 1 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 40.000 40.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 17, nstep: 100, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolwfr: 1.00E-15, tolvrs: 1.00E-10, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -177.04146538414 -1.770E+02 2.530E-12 3.257E+01
|
|
ETOT 2 -173.87581233315 3.166E+00 8.368E-14 3.942E+00
|
|
ETOT 3 -173.71458637477 1.612E-01 1.922E-10 1.079E-01
|
|
ETOT 4 -173.71028667089 4.300E-03 3.620E-11 4.664E-03
|
|
ETOT 5 -173.71008537153 2.013E-04 2.765E-12 5.703E-05
|
|
ETOT 6 -173.71008142315 3.948E-06 8.828E-15 1.428E-06
|
|
ETOT 7 -173.71008154431 -1.212E-07 1.615E-15 3.372E-08
|
|
ETOT 8 -173.71008160169 -5.738E-08 2.633E-17 7.379E-10
|
|
ETOT 9 -173.71008162031 -1.862E-08 6.089E-19 1.124E-11
|
|
|
|
At SCF step 9 max residual= 6.09E-19 < tolwfr= 1.00E-15 AND nres2 = 1.12E-11 < tolvrs= 1.00E-10 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.55109092E-01 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.55109092E-01 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.55109092E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 3, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.9600000, 3.9600000, ]
|
|
- [ 3.9600000, 0.0000000, 3.9600000, ]
|
|
- [ 3.9600000, 3.9600000, 0.0000000, ]
|
|
lattice_lengths: [ 5.60029, 5.60029, 5.60029, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.2419827E+02
|
|
convergence: {deltae: -1.862E-08, res2: 1.124E-11, residm: 6.089E-19, diffor: null, }
|
|
etotal : -1.73710082E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.49946215E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.55109092E-01, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.55109092E-01, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.55109092E-01, ]
|
|
pressure_GPa: -4.5635E+03
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
|
|
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, O]
|
|
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 density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.30000 17.46632626
|
|
2 1.21105 2.19730974
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 8.781576190848128
|
|
Compensation charge over fine fft grid = 8.781958808775263
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
-4.10354 -1.41318 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-1.41318 -0.68852 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -3.82823 0.00000 0.00000 -0.89403 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -3.82823 0.00000 0.00000 -0.89403 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -3.82823 0.00000 0.00000 -0.89403 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.89403 0.00000 0.00000 -0.40371 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.89403 0.00000 0.00000 -0.40371 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.89403 0.00000 0.00000 -0.40371 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.69840 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.69840 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.69980 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.69840 ...
|
|
... only 12 components have been written...
|
|
Atom # 2
|
|
0.71127 1.20331 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
1.20331 2.03284 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.48756 0.00000 0.00000 -0.61160 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.48756 0.00000 0.00000 -0.61160 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.48756 0.00000 0.00000 -0.61160 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.61160 0.00000 0.00000 -0.74301 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.61160 0.00000 0.00000 -0.74301 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.61160 0.00000 0.00000 -0.74301 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02731 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02731 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02746 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02731 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
1.46753 0.50076 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.50076 0.40034 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.05085 0.00000 0.00000 1.06267 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.05085 0.00000 0.00000 1.06267 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.05085 0.00000 0.00000 1.06267 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.06267 0.00000 0.00000 1.08649 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.06267 0.00000 0.00000 1.08649 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.06267 0.00000 0.00000 1.08649 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.22940 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.22940 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.12901 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.22940 ...
|
|
... only 12 components have been written...
|
|
Atom # 2
|
|
5.27656 -1.40608 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-1.40608 0.37768 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 7.65207 0.00000 0.00000 -4.32747 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 7.65207 0.00000 0.00000 -4.32747 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 7.65207 0.00000 0.00000 -4.32747 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -4.32747 0.00000 0.00000 2.48449 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -4.32747 0.00000 0.00000 2.48449 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -4.32747 0.00000 0.00000 2.48449 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05636 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05636 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.37362 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05636 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 84.118E-21; max= 60.888E-20
|
|
0.5000 0.5000 0.5000 1 6.08881E-19 kpt; spin; max resid(k); each band:
|
|
1.44E-21 1.90E-21 1.03E-22 1.54E-22 2.38E-23 3.38E-19 6.09E-19 3.34E-20
|
|
1.40E-21 1.19E-21 4.03E-20 4.08E-21 4.01E-22 3.51E-20 1.95E-19 8.40E-20
|
|
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 2.09554174601640 2.09554174601640 2.09554174601640
|
|
|
|
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= 7.920000000000 7.920000000000 7.920000000000 bohr
|
|
= 4.191083492033 4.191083492033 4.191083492033 angstroms
|
|
prteigrs : about to open file t202o_DS3_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.24995 Average Vxc (hartree)= -0.55902
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 16, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-4.83596 -3.22600 -3.22600 -3.03556 -0.70872 -0.41125 -0.41125 -0.27873
|
|
-0.03732 -0.03732 0.19838 0.24995 0.24995 0.69061 1.04683 1.04683
|
|
occupation numbers for kpt# 1
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
2.00000 2.00000 2.00000 1.00000 1.00000 0.00000 0.00000 0.00000
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 1.4102E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 1.3181E+00 at reduced coord. 0.0000 0.0625 0.9375
|
|
) Minimum= 6.0602E-03 at reduced coord. 0.2500 0.2500 0.2500
|
|
)Next minimum= 6.0602E-03 at reduced coord. 0.7500 0.7500 0.7500
|
|
Integrated= 2.4000E+01
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 3, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.34811555496874E+01
|
|
hartree : 1.70464186407223E+01
|
|
xc : -1.43224001198829E+01
|
|
Ewald energy : -1.19061404659597E+02
|
|
psp_core : 1.07238525879687E+01
|
|
local_psp : -5.59287542643213E+01
|
|
spherical_terms : -3.56433067210529E+01
|
|
internal : -1.73704438986476E+02
|
|
'-kT*entropy' : -5.64189583547796E-03
|
|
total_energy : -1.73710080882311E+02
|
|
total_energy_eV : -4.72689169124022E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 3, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -3.15195844007784E+01
|
|
Ewald energy : -1.19061404659597E+02
|
|
psp_core : 1.07238525879687E+01
|
|
xc_dc : -1.25848149920196E+01
|
|
spherical_terms : -2.12624882600503E+01
|
|
internal : -1.73704439724477E+02
|
|
'-kT*entropy' : -5.64189583547796E-03
|
|
total_energy_dc : -1.73710081620312E+02
|
|
total_energy_dc_eV : -4.72689171132224E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.55109092E-01 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.55109092E-01 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.55109092E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -4.5635E+03 GPa]
|
|
- sigma(1 1)= 4.56346627E+03 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 4.56346627E+03 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 4.56346627E+03 sigma(2 1)= 0.00000000E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 7.9200000000E+00 7.9200000000E+00 7.9200000000E+00 Bohr
|
|
amu 5.86900000E+01 1.59994000E+01
|
|
bandpp 8
|
|
chksymbreak 0
|
|
ecut 4.00000000E+00 Hartree
|
|
etotal1 -1.7371008162E+02
|
|
etotal2 -1.7371008162E+02
|
|
etotal3 -1.7371008162E+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
|
|
- fftalg 512
|
|
istwfk 1
|
|
ixc 7
|
|
jdtset 1 2 3
|
|
kpt 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kptrlatt 1 0 0 0 1 0 0 0 1
|
|
kptrlen 5.60028571E+00
|
|
P mkmem 1
|
|
natom 2
|
|
nband 16
|
|
ndtset 3
|
|
ngfft 10 10 10
|
|
ngfftdg 16 16 16
|
|
nkpt 1
|
|
nblock_lobpcg 2
|
|
nstep 100
|
|
nsym 48
|
|
ntypat 2
|
|
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
|
|
1.000000 0.000000 0.000000 0.000000
|
|
occopt 7
|
|
pawecutdg 8.00000000E+00 Hartree
|
|
prtvol 5
|
|
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 225
|
|
strten1 1.5510909185E-01 1.5510909185E-01 1.5510909185E-01
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 1.5510909185E-01 1.5510909185E-01 1.5510909185E-01
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten3 1.5510909185E-01 1.5510909185E-01 1.5510909185E-01
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
|
|
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
|
|
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
|
|
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
|
|
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
|
|
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
|
|
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
|
|
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
|
|
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
|
|
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
|
|
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
|
|
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
|
|
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
|
|
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
|
|
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
|
|
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
|
|
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
|
|
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
|
|
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
|
|
tolvrs 1.00000000E-10
|
|
tolwfr1 0.00000000E+00
|
|
tolwfr2 0.00000000E+00
|
|
tolwfr3 1.00000000E-15
|
|
tolwfr_diago1 0.00000000E+00
|
|
tolwfr_diago2 1.00000000E-18
|
|
tolwfr_diago3 1.00000000E-18
|
|
tsmear 5.00000000E-03 Hartree
|
|
typat 1 2
|
|
useylm 1
|
|
wfoptalg 114
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.0955417460E+00 2.0955417460E+00 2.0955417460E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
3.9600000000E+00 3.9600000000E+00 3.9600000000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
znucl 28.00000 8.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
|
|
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
|
|
- Comment: PAW calculations. Strong suggestion to cite this paper.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
|
|
-
|
|
- [2] The Abinit project: Impact, environment and recent developments.
|
|
- Computer Phys. Comm. 248, 107042 (2020).
|
|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
|
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
|
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- 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 .
|
|
- Note that a version of this paper, that is not formatted for J. Chem. Phys
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
|
|
-
|
|
- [4] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
|
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
|
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
|
- B.Xu, A.Zhou, J.W.Zwanziger.
|
|
- Comment: the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
|
|
- And optionally:
|
|
-
|
|
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
|
|
- Computer Phys. Comm. 180, 2582-2615 (2009).
|
|
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
|
|
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
|
|
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
|
|
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
|
|
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
|
|
- Comment: the third generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 1.3 wall= 1.4
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 1 WARNINGs and 10 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 1.3 wall= 1.4
|