mirror of https://github.com/abinit/abinit.git
2814 lines
142 KiB
Plaintext
2814 lines
142 KiB
Plaintext
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.Version 9.1.1 of ABINIT
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.(MPI version, prepared for a x86_64_linux_gnu6.3 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 : Thu 12 Mar 2020.
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- ( at 11h30 )
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- input file -> tpaw1_2.in
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- output file -> tpaw1_2.abo
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- root for input files -> tpaw1_2.i
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- root for output files -> tpaw1_2.o
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- inpspheads : Reading pseudopotential header in XML form from ../../../Pspdir/C.LDA_PW-JTH.xml
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DATASET 1 : space group Fd -3 m (#227); 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 = 8
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lnmax = 4 mgfft = 15 mpssoang = 2 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 = 1
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occopt = 1 xclevel = 1
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- mband = 6 mffmem = 1 mkmem = 28
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mpw = 88 nfft = 3375 nkpt = 28
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 32 nfftf = 32768
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================================================================================
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P This job should need less than 6.287 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.228 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
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================================================================================
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DATASET 2 : space group Fd -3 m (#227); 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 = 8
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lnmax = 4 mgfft = 15 mpssoang = 2 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 = 1
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occopt = 1 xclevel = 1
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- mband = 6 mffmem = 1 mkmem = 28
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mpw = 121 nfft = 3375 nkpt = 28
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 32 nfftf = 32768
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================================================================================
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P This job should need less than 6.410 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.312 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
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================================================================================
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DATASET 3 : space group Fd -3 m (#227); 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 = 8
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lnmax = 4 mgfft = 16 mpssoang = 2 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 = 1
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occopt = 1 xclevel = 1
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- mband = 6 mffmem = 1 mkmem = 28
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mpw = 159 nfft = 4096 nkpt = 28
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 32 nfftf = 32768
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================================================================================
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P This job should need less than 6.660 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.410 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
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================================================================================
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DATASET 4 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 4.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
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lnmax = 4 mgfft = 18 mpssoang = 2 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 = 1
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occopt = 1 xclevel = 1
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- mband = 6 mffmem = 1 mkmem = 28
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mpw = 198 nfft = 5832 nkpt = 28
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 32 nfftf = 32768
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================================================================================
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P This job should need less than 7.064 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.510 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
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================================================================================
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DATASET 5 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 5.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
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lnmax = 4 mgfft = 18 mpssoang = 2 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 = 1
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occopt = 1 xclevel = 1
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- mband = 6 mffmem = 1 mkmem = 28
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mpw = 250 nfft = 5832 nkpt = 28
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 32 nfftf = 32768
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================================================================================
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P This job should need less than 7.259 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.643 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
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================================================================================
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DATASET 6 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 6.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
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lnmax = 4 mgfft = 20 mpssoang = 2 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 = 1
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occopt = 1 xclevel = 1
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- mband = 6 mffmem = 1 mkmem = 28
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mpw = 291 nfft = 8000 nkpt = 28
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 32 nfftf = 32768
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================================================================================
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P This job should need less than 7.735 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.748 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
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================================================================================
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DATASET 7 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 7.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
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lnmax = 4 mgfft = 20 mpssoang = 2 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 = 1
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occopt = 1 xclevel = 1
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- mband = 6 mffmem = 1 mkmem = 28
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mpw = 333 nfft = 8000 nkpt = 28
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 32 nfftf = 32768
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================================================================================
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P This job should need less than 7.892 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.856 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
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================================================================================
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DATASET 8 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 8.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
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lnmax = 4 mgfft = 24 mpssoang = 2 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 = 1
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occopt = 1 xclevel = 1
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- mband = 6 mffmem = 1 mkmem = 28
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mpw = 384 nfft = 13824 nkpt = 28
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 32 nfftf = 32768
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================================================================================
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P This job should need less than 9.200 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.986 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
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================================================================================
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DATASET 9 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 9.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
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lnmax = 4 mgfft = 24 mpssoang = 2 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 = 1
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occopt = 1 xclevel = 1
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- mband = 6 mffmem = 1 mkmem = 28
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mpw = 439 nfft = 13824 nkpt = 28
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 32 nfftf = 32768
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================================================================================
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P This job should need less than 9.435 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.127 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
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================================================================================
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--------------------------------------------------------------------------------
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------------- Echo of variables that govern the present computation ------------
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--------------------------------------------------------------------------------
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-
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- outvars: echo of selected default values
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- iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 10
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-
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- outvars: echo of global parameters not present in the input file
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- max_nthreads = 1
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-
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-outvars: echo values of preprocessed input variables --------
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acell 6.7406531160E+00 6.7406531160E+00 6.7406531160E+00 Bohr
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amu 1.20110000E+01
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ecut1 8.00000000E+00 Hartree
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ecut2 1.00000000E+01 Hartree
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ecut3 1.20000000E+01 Hartree
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ecut4 1.40000000E+01 Hartree
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ecut5 1.60000000E+01 Hartree
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ecut6 1.80000000E+01 Hartree
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ecut7 2.00000000E+01 Hartree
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ecut8 2.20000000E+01 Hartree
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ecut9 2.40000000E+01 Hartree
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ecutsm 5.00000000E-01 Hartree
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- fftalg 312
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getwfk -1
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ixc -1012
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jdtset 1 2 3 4 5 6 7 8 9
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kpt -8.33333333E-02 -1.66666667E-01 0.00000000E+00
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-8.33333333E-02 -3.33333333E-01 0.00000000E+00
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-1.66666667E-01 -2.50000000E-01 0.00000000E+00
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-8.33333333E-02 -2.50000000E-01 8.33333333E-02
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-8.33333333E-02 5.00000000E-01 0.00000000E+00
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-1.66666667E-01 -4.16666667E-01 0.00000000E+00
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-8.33333333E-02 -4.16666667E-01 8.33333333E-02
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-2.50000000E-01 -3.33333333E-01 0.00000000E+00
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-1.66666667E-01 -3.33333333E-01 8.33333333E-02
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-8.33333333E-02 -3.33333333E-01 1.66666667E-01
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-8.33333333E-02 3.33333333E-01 0.00000000E+00
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-1.66666667E-01 4.16666667E-01 0.00000000E+00
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-2.50000000E-01 5.00000000E-01 0.00000000E+00
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-1.66666667E-01 5.00000000E-01 8.33333333E-02
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-3.33333333E-01 -4.16666667E-01 0.00000000E+00
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-2.50000000E-01 -4.16666667E-01 8.33333333E-02
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-1.66666667E-01 -4.16666667E-01 1.66666667E-01
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-8.33333333E-02 -4.16666667E-01 2.50000000E-01
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-8.33333333E-02 1.66666667E-01 0.00000000E+00
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-1.66666667E-01 2.50000000E-01 0.00000000E+00
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-2.50000000E-01 3.33333333E-01 0.00000000E+00
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-3.33333333E-01 4.16666667E-01 0.00000000E+00
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-4.16666667E-01 5.00000000E-01 0.00000000E+00
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-3.33333333E-01 5.00000000E-01 8.33333333E-02
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-2.50000000E-01 5.00000000E-01 1.66666667E-01
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-8.33333333E-02 0.00000000E+00 0.00000000E+00
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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-4.16666667E-01 0.00000000E+00 0.00000000E+00
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kptrlatt 6 -6 6 -6 6 6 -6 -6 6
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kptrlen 4.04439187E+01
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P mkmem 28
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natom 2
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nband 6
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ndtset 9
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ngfft1 15 15 15
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ngfft2 15 15 15
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ngfft3 16 16 16
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ngfft4 18 18 18
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ngfft5 18 18 18
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ngfft6 20 20 20
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ngfft7 20 20 20
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ngfft8 24 24 24
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ngfft9 24 24 24
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ngfftdg 32 32 32
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nkpt 28
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nstep 20
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nsym 48
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ntypat 1
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occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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pawecutdg 5.00000000E+01 Hartree
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prtden 0
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prteig 0
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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 227
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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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tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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tolvrs 1.00000000E-10
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typat 1 1
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useylm 1
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wtk 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778
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0.05556 0.02778 0.05556 0.05556 0.02778 0.02778
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0.02778 0.05556 0.02778 0.05556 0.05556 0.05556
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0.02778 0.02778 0.02778 0.02778 0.02778 0.05556
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0.05556 0.00926 0.00926 0.00926
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xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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8.9175000000E-01 8.9175000000E-01 8.9175000000E-01
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xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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1.6851632790E+00 1.6851632790E+00 1.6851632790E+00
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xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
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znucl 6.00000
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================================================================================
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chkinp: Checking input parameters for consistency, jdtset= 1.
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chkinp: Checking input parameters for consistency, jdtset= 2.
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chkinp: Checking input parameters for consistency, jdtset= 3.
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chkinp: Checking input parameters for consistency, jdtset= 4.
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chkinp: Checking input parameters for consistency, jdtset= 5.
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chkinp: Checking input parameters for consistency, jdtset= 6.
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chkinp: Checking input parameters for consistency, jdtset= 7.
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chkinp: Checking input parameters for consistency, jdtset= 8.
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chkinp: Checking input parameters for consistency, jdtset= 9.
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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: 28, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 88, }
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cutoff_energies: {ecut: 8.0, pawecutdg: 50.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3703266 3.3703266 G(1)= -0.1483536 0.1483536 0.1483536
|
|
R(2)= 3.3703266 0.0000000 3.3703266 G(2)= 0.1483536 -0.1483536 0.1483536
|
|
R(3)= 3.3703266 3.3703266 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
|
|
Unit cell volume ucvol= 7.6567760E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
|
|
ecut(hartree)= 8.000 => boxcut(ratio)= 2.31865
|
|
|
|
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= 10.752290 Hartrees makes boxcut=2
|
|
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.10918
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is ../../../Pspdir/C.LDA_PW-JTH.xml
|
|
- pspatm: opening atomic psp file ../../../Pspdir/C.LDA_PW-JTH.xml
|
|
- pspatm : Reading pseudopotential header in XML form from ../../../Pspdir/C.LDA_PW-JTH.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 1.50736703
|
|
1 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 500 , AA= 0.33742E-02 BB= 0.20146E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 1.28249356
|
|
mmax= 500
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 1
|
|
Radial grid used for (t)core density is grid 1
|
|
Radial grid used for Vloc is grid 1
|
|
Radial grid used for LDA-1/2 potential is grid 1
|
|
Radial grid used for pseudo valence density is grid 1
|
|
Mesh size for Vloc has been set to 432 to avoid numerical noise.
|
|
Compensation charge density is not taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
7.04320401E+01 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 83.056 83.010
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-10, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -11.385700582165 -1.139E+01 2.483E-01 1.361E+01
|
|
ETOT 2 -11.407305838149 -2.161E-02 1.163E-02 1.924E+00
|
|
ETOT 3 -11.404393970783 2.912E-03 5.507E-03 2.080E-02
|
|
ETOT 4 -11.404409948547 -1.598E-05 2.569E-03 3.882E-03
|
|
ETOT 5 -11.404413153256 -3.205E-06 9.053E-04 1.230E-04
|
|
ETOT 6 -11.404413200452 -4.720E-08 1.552E-04 4.490E-06
|
|
ETOT 7 -11.404413199743 7.099E-10 1.027E-04 1.824E-08
|
|
ETOT 8 -11.404413199768 -2.566E-11 2.366E-04 3.938E-09
|
|
ETOT 9 -11.404413199772 -4.137E-12 1.384E-04 1.622E-11
|
|
|
|
At SCF step 9 nres2 = 1.62E-11 < tolvrs= 1.00E-10 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.17632261E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.17632261E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.17632261E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3703266, 3.3703266, ]
|
|
- [ 3.3703266, 0.0000000, 3.3703266, ]
|
|
- [ 3.3703266, 3.3703266, 0.0000000, ]
|
|
lattice_lengths: [ 4.76636, 4.76636, 4.76636, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.6567760E+01
|
|
convergence: {deltae: -4.137E-12, res2: 1.622E-11, residm: 1.384E-04, diffor: null, }
|
|
etotal : -1.14044132E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.96394001E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.17632261E-03, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -1.17632261E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -1.17632261E-03, ]
|
|
pressure_GPa: 3.4609E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 1.99731775E-29, 1.99731775E-29, -1.39812243E-28, ]
|
|
- [ -1.99731775E-29, -1.99731775E-29, 1.39812243E-28, ]
|
|
force_length_stats: {min: 1.42637018E-28, max: 1.42637018E-28, mean: 1.42637018E-28, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 1.50737 2.64094634
|
|
2 1.50737 2.64094634
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 0.153300174118774
|
|
Compensation charge over fine fft grid = 0.153298409429291
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
0.41137 -4.11521 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-4.11521 39.29709 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.11718 0.00000 0.00000 0.37023 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.11718 0.00000 0.00000 0.37023 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.11718 0.00000 0.00000 0.37023
|
|
0.00000 0.00000 0.37023 0.00000 0.00000 1.55422 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.37023 0.00000 0.00000 1.55422 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.37023 0.00000 0.00000 1.55422
|
|
Atom # 2
|
|
0.41137 -4.11521 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-4.11521 39.29709 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.11718 0.00000 0.00000 0.37023 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.11718 0.00000 0.00000 0.37023 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.11718 0.00000 0.00000 0.37023
|
|
0.00000 0.00000 0.37023 0.00000 0.00000 1.55422 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.37023 0.00000 0.00000 1.55422 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.37023 0.00000 0.00000 1.55422
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
1.55577 0.00476 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00476 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.76377 0.00000 0.00000 0.08557 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.76377 0.00000 0.00000 0.08557 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.76377 0.00000 0.00000 0.08557
|
|
0.00000 0.00000 0.08557 0.00000 0.00000 0.00425 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.08557 0.00000 0.00000 0.00425 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.08557 0.00000 0.00000 0.00425
|
|
Atom # 2
|
|
1.55577 0.00476 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00476 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.76377 0.00000 0.00000 0.08557 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.76377 0.00000 0.00000 0.08557 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.76377 0.00000 0.00000 0.08557
|
|
0.00000 0.00000 0.08557 0.00000 0.00000 0.00425 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.08557 0.00000 0.00000 0.00425 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.08557 0.00000 0.00000 0.00425
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 13.113E-07; max= 13.839E-05
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 3.3882E-28; max dE/dt= 4.0390E-28; 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 0.89175000000000 0.89175000000000 0.89175000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 8.2351521E-29 1.3981224E-28 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= 4.2346851E-27 7.1894340E-27 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 6.740653116003 6.740653116003 6.740653116003 bohr
|
|
= 3.567000000000 3.567000000000 3.567000000000 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.39639 Average Vxc (hartree)= -0.50332
|
|
Eigenvalues (hartree) for nkpt= 28 k points:
|
|
kpt# 1, nband= 6, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
|
|
-0.39538 0.27699 0.33347 0.36559 0.59670 0.67772
|
|
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 : 6.93485886035240E+00
|
|
hartree : 9.17685790394125E-01
|
|
xc : -4.35863787831792E+00
|
|
Ewald energy : -1.27864121210521E+01
|
|
psp_core : 9.19865486989434E-01
|
|
local_psp : -4.42153882488732E+00
|
|
spherical_terms : 1.38976612714420E+00
|
|
total_energy : -1.14044125593772E+01
|
|
total_energy_eV : -3.10329847851017E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 1, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 3.73863848598260E-01
|
|
Ewald energy : -1.27864121210521E+01
|
|
psp_core : 9.19865486989434E-01
|
|
xc_dc : -6.72401460590155E-01
|
|
spherical_terms : 7.60671046282234E-01
|
|
total_energy_dc : -1.14044131997723E+01
|
|
total_energy_dc_eV : -3.10329865277055E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.17632261E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.17632261E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.17632261E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 3.4609E+01 GPa]
|
|
- sigma(1 1)= -3.46086002E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -3.46086002E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -3.46086002E+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: 28, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 121, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: 50.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3703266 3.3703266 G(1)= -0.1483536 0.1483536 0.1483536
|
|
R(2)= 3.3703266 0.0000000 3.3703266 G(2)= 0.1483536 -0.1483536 0.1483536
|
|
R(3)= 3.3703266 3.3703266 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
|
|
Unit cell volume ucvol= 7.6567760E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.07387
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.10918
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is ../../../Pspdir/C.LDA_PW-JTH.xml
|
|
- pspatm: opening atomic psp file ../../../Pspdir/C.LDA_PW-JTH.xml
|
|
- pspatm : Reading pseudopotential header in XML form from ../../../Pspdir/C.LDA_PW-JTH.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 1.50736703
|
|
1 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 500 , AA= 0.33742E-02 BB= 0.20146E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 1.28249356
|
|
mmax= 500
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 1
|
|
Radial grid used for (t)core density is grid 1
|
|
Radial grid used for Vloc is grid 1
|
|
Radial grid used for LDA-1/2 potential is grid 1
|
|
Radial grid used for pseudo valence density is grid 1
|
|
Mesh size for Vloc has been set to 432 to avoid numerical noise.
|
|
Compensation charge density is not taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file tpaw1_2.o_DS1_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 115.546 115.518
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-10, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -11.497681756971 -1.150E+01 6.071E-03 1.255E+00
|
|
ETOT 2 -11.496625766588 1.056E-03 9.013E-04 1.026E-01
|
|
ETOT 3 -11.496546558463 7.921E-05 1.048E-04 4.891E-04
|
|
ETOT 4 -11.496546300890 2.576E-07 2.480E-04 7.949E-07
|
|
ETOT 5 -11.496546303446 -2.556E-09 2.269E-05 1.036E-07
|
|
ETOT 6 -11.496546303384 6.157E-11 5.111E-05 2.818E-09
|
|
ETOT 7 -11.496546303385 -1.023E-12 9.484E-06 1.485E-10
|
|
ETOT 8 -11.496546303387 -1.258E-12 1.353E-05 6.965E-12
|
|
|
|
At SCF step 8 nres2 = 6.96E-12 < tolvrs= 1.00E-10 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.09171300E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.09171300E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.09171300E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3703266, 3.3703266, ]
|
|
- [ 3.3703266, 0.0000000, 3.3703266, ]
|
|
- [ 3.3703266, 3.3703266, 0.0000000, ]
|
|
lattice_lengths: [ 4.76636, 4.76636, 4.76636, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.6567760E+01
|
|
convergence: {deltae: -1.258E-12, res2: 6.965E-12, residm: 1.353E-05, diffor: null, }
|
|
etotal : -1.14965463E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.54622567E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.09171300E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.09171300E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.09171300E-04, ]
|
|
pressure_GPa: -3.2119E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, 3.99463550E-29, -3.99463550E-29, ]
|
|
- [ -0.00000000E+00, -3.99463550E-29, 3.99463550E-29, ]
|
|
force_length_stats: {min: 5.64926770E-29, max: 5.64926770E-29, mean: 5.64926770E-29, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 1.50737 2.65549130
|
|
2 1.50737 2.65549130
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 0.227068985889235
|
|
Compensation charge over fine fft grid = 0.227066064031677
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
0.40910 -4.08691 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-4.08691 38.94529 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.11615 0.00000 0.00000 0.36158 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.11615 0.00000 0.00000 0.36158 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.11615 0.00000 0.00000 0.36158
|
|
0.00000 0.00000 0.36158 0.00000 0.00000 1.61932 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.36158 0.00000 0.00000 1.61932 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.36158 0.00000 0.00000 1.61932
|
|
Atom # 2
|
|
0.40910 -4.08691 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-4.08691 38.94529 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.11615 0.00000 0.00000 0.36158 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.11615 0.00000 0.00000 0.36158 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.11615 0.00000 0.00000 0.36158
|
|
0.00000 0.00000 0.36158 0.00000 0.00000 1.61932 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.36158 0.00000 0.00000 1.61932 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.36158 0.00000 0.00000 1.61932
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
1.65216 0.01288 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.01288 0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.62024 0.00000 0.00000 0.05789 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.62024 0.00000 0.00000 0.05789 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.62024 0.00000 0.00000 0.05789
|
|
0.00000 0.00000 0.05789 0.00000 0.00000 0.00225 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.05789 0.00000 0.00000 0.00225 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.05789 0.00000 0.00000 0.00225
|
|
Atom # 2
|
|
1.65216 0.01288 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.01288 0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.62024 0.00000 0.00000 0.05789 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.62024 0.00000 0.00000 0.05789 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.62024 0.00000 0.00000 0.05789
|
|
0.00000 0.00000 0.05789 0.00000 0.00000 0.00225 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.05789 0.00000 0.00000 0.00225 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.05789 0.00000 0.00000 0.00225
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 17.794E-08; max= 13.535E-06
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 1.0993E-28; max dE/dt= 1.3463E-28; 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 0.89175000000000 0.89175000000000 0.89175000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 3.2616062E-29 3.9946355E-29 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= 1.6771852E-27 2.0541240E-27 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 6.740653116003 6.740653116003 6.740653116003 bohr
|
|
= 3.567000000000 3.567000000000 3.567000000000 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.35462 Average Vxc (hartree)= -0.50189
|
|
Eigenvalues (hartree) for nkpt= 28 k points:
|
|
kpt# 1, nband= 6, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
|
|
-0.39259 0.26174 0.30470 0.33270 0.57899 0.65628
|
|
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 : 6.93399670131684E+00
|
|
hartree : 9.52133722423435E-01
|
|
xc : -4.31812728068047E+00
|
|
Ewald energy : -1.27864121210521E+01
|
|
psp_core : 9.19865486989434E-01
|
|
local_psp : -4.61191055089740E+00
|
|
spherical_terms : 1.41390703358222E+00
|
|
total_energy : -1.14965470083180E+01
|
|
total_energy_eV : -3.12836953707876E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 2, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 3.22117578155860E-01
|
|
Ewald energy : -1.27864121210521E+01
|
|
psp_core : 9.19865486989434E-01
|
|
xc_dc : -7.20408198852174E-01
|
|
spherical_terms : 7.68290951372371E-01
|
|
total_energy_dc : -1.14965463033866E+01
|
|
total_energy_dc_eV : -3.12836934525716E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.09171300E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.09171300E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.09171300E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.2119E+00 GPa]
|
|
- sigma(1 1)= 3.21193001E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 3.21193001E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 3.21193001E+00 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: 28, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 159, }
|
|
cutoff_energies: {ecut: 12.0, pawecutdg: 50.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3703266 3.3703266 G(1)= -0.1483536 0.1483536 0.1483536
|
|
R(2)= 3.3703266 0.0000000 3.3703266 G(2)= 0.1483536 -0.1483536 0.1483536
|
|
R(3)= 3.3703266 3.3703266 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
|
|
Unit cell volume ucvol= 7.6567760E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 12.000 => boxcut(ratio)= 2.15267
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.10918
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is ../../../Pspdir/C.LDA_PW-JTH.xml
|
|
- pspatm: opening atomic psp file ../../../Pspdir/C.LDA_PW-JTH.xml
|
|
- pspatm : Reading pseudopotential header in XML form from ../../../Pspdir/C.LDA_PW-JTH.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 1.50736703
|
|
1 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 500 , AA= 0.33742E-02 BB= 0.20146E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 1.28249356
|
|
mmax= 500
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 1
|
|
Radial grid used for (t)core density is grid 1
|
|
Radial grid used for Vloc is grid 1
|
|
Radial grid used for LDA-1/2 potential is grid 1
|
|
Radial grid used for pseudo valence density is grid 1
|
|
Mesh size for Vloc has been set to 432 to avoid numerical noise.
|
|
Compensation charge density is not taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file tpaw1_2.o_DS2_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 151.667 151.650
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-10, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -11.518745893751 -1.152E+01 1.738E-04 1.357E-01
|
|
ETOT 2 -11.518700903278 4.499E-05 1.790E-05 1.195E-02
|
|
ETOT 3 -11.518699874222 1.029E-06 2.433E-06 6.033E-05
|
|
ETOT 4 -11.518699850496 2.373E-08 6.967E-06 9.687E-08
|
|
ETOT 5 -11.518699850719 -2.231E-10 1.333E-06 7.277E-09
|
|
ETOT 6 -11.518699850714 5.077E-12 3.871E-06 3.055E-10
|
|
ETOT 7 -11.518699850713 1.142E-12 7.386E-07 6.857E-12
|
|
|
|
At SCF step 7 nres2 = 6.86E-12 < tolvrs= 1.00E-10 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.02941390E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.02941390E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 5.02941390E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 3, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3703266, 3.3703266, ]
|
|
- [ 3.3703266, 0.0000000, 3.3703266, ]
|
|
- [ 3.3703266, 3.3703266, 0.0000000, ]
|
|
lattice_lengths: [ 4.76636, 4.76636, 4.76636, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.6567760E+01
|
|
convergence: {deltae: 1.142E-12, res2: 6.857E-12, residm: 7.386E-07, diffor: null, }
|
|
etotal : -1.15186999E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.54327992E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 5.02941390E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 5.02941390E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 5.02941390E-04, ]
|
|
pressure_GPa: -1.4797E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -2.49664719E-30, 2.49664719E-30, -2.49664719E-30, ]
|
|
- [ 2.49664719E-30, -2.49664719E-30, 2.49664719E-30, ]
|
|
force_length_stats: {min: 4.32431978E-30, max: 4.32431978E-30, mean: 4.32431978E-30, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 1.50737 2.65256430
|
|
2 1.50737 2.65256430
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 0.252497968358103
|
|
Compensation charge over fine fft grid = 0.252494870683257
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
0.40844 -4.07885 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-4.07885 38.84569 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.11590 0.00000 0.00000 0.35942 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.11590 0.00000 0.00000 0.35942 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.11590 0.00000 0.00000 0.35942
|
|
0.00000 0.00000 0.35942 0.00000 0.00000 1.63599 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.35942 0.00000 0.00000 1.63599 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.35942 0.00000 0.00000 1.63599
|
|
Atom # 2
|
|
0.40844 -4.07885 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-4.07885 38.84569 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.11590 0.00000 0.00000 0.35942 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.11590 0.00000 0.00000 0.35942 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.11590 0.00000 0.00000 0.35942
|
|
0.00000 0.00000 0.35942 0.00000 0.00000 1.63599 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.35942 0.00000 0.00000 1.63599 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.35942 0.00000 0.00000 1.63599
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
1.71276 0.01728 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.01728 0.00025 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.55458 0.00000 0.00000 0.04758 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.55458 0.00000 0.00000 0.04758 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.55458 0.00000 0.00000 0.04758
|
|
0.00000 0.00000 0.04758 0.00000 0.00000 0.00163 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.04758 0.00000 0.00000 0.00163 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.04758 0.00000 0.00000 0.00163
|
|
Atom # 2
|
|
1.71276 0.01728 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.01728 0.00025 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.55458 0.00000 0.00000 0.04758 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.55458 0.00000 0.00000 0.04758 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.55458 0.00000 0.00000 0.04758
|
|
0.00000 0.00000 0.04758 0.00000 0.00000 0.00163 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.04758 0.00000 0.00000 0.00163 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.04758 0.00000 0.00000 0.00163
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 12.775E-09; max= 73.862E-08
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 1.3741E-29; 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 0.89175000000000 0.89175000000000 0.89175000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 2.4966472E-30 2.4966472E-30 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= 1.2838275E-28 1.2838275E-28 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 6.740653116003 6.740653116003 6.740653116003 bohr
|
|
= 3.567000000000 3.567000000000 3.567000000000 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.35433 Average Vxc (hartree)= -0.50145
|
|
Eigenvalues (hartree) for nkpt= 28 k points:
|
|
kpt# 1, nband= 6, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
|
|
-0.39221 0.26087 0.30325 0.33185 0.57355 0.65129
|
|
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 : 6.91880683894973E+00
|
|
hartree : 9.60946474567267E-01
|
|
xc : -4.30268662800594E+00
|
|
Ewald energy : -1.27864121210521E+01
|
|
psp_core : 9.19865486989434E-01
|
|
local_psp : -4.65835954489734E+00
|
|
spherical_terms : 1.42913922605491E+00
|
|
total_energy : -1.15187002673940E+01
|
|
total_energy_eV : -3.13439774544343E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 3, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 3.11129459241079E-01
|
|
Ewald energy : -1.27864121210521E+01
|
|
psp_core : 9.19865486989434E-01
|
|
xc_dc : -7.33972538495490E-01
|
|
spherical_terms : 7.70689862604444E-01
|
|
total_energy_dc : -1.15186998507126E+01
|
|
total_energy_dc_eV : -3.13439763205865E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.02941390E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.02941390E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 5.02941390E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.4797E+01 GPa]
|
|
- sigma(1 1)= 1.47970441E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.47970441E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.47970441E+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: 28, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 198, }
|
|
cutoff_energies: {ecut: 14.0, pawecutdg: 50.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 3.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3703266 3.3703266 G(1)= -0.1483536 0.1483536 0.1483536
|
|
R(2)= 3.3703266 0.0000000 3.3703266 G(2)= 0.1483536 -0.1483536 0.1483536
|
|
R(3)= 3.3703266 3.3703266 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
|
|
Unit cell volume ucvol= 7.6567760E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
|
|
ecut(hartree)= 14.000 => boxcut(ratio)= 2.24902
|
|
|
|
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= 17.703266 Hartrees makes boxcut=2
|
|
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.10918
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is ../../../Pspdir/C.LDA_PW-JTH.xml
|
|
- pspatm: opening atomic psp file ../../../Pspdir/C.LDA_PW-JTH.xml
|
|
- pspatm : Reading pseudopotential header in XML form from ../../../Pspdir/C.LDA_PW-JTH.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 1.50736703
|
|
1 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 500 , AA= 0.33742E-02 BB= 0.20146E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 1.28249356
|
|
mmax= 500
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 1
|
|
Radial grid used for (t)core density is grid 1
|
|
Radial grid used for Vloc is grid 1
|
|
Radial grid used for LDA-1/2 potential is grid 1
|
|
Radial grid used for pseudo valence density is grid 1
|
|
Mesh size for Vloc has been set to 432 to avoid numerical noise.
|
|
Compensation charge density is not taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file tpaw1_2.o_DS3_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 191.713 191.671
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-10, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -11.524920660202 -1.152E+01 6.719E-06 2.641E-02
|
|
ETOT 2 -11.524922627552 -1.967E-06 2.104E-06 2.567E-03
|
|
ETOT 3 -11.524923438726 -8.112E-07 1.372E-06 9.824E-06
|
|
ETOT 4 -11.524923430957 7.769E-09 2.175E-06 1.961E-08
|
|
ETOT 5 -11.524923430990 -3.377E-11 1.319E-06 9.680E-10
|
|
ETOT 6 -11.524923430988 1.998E-12 2.345E-06 7.758E-11
|
|
|
|
At SCF step 6 nres2 = 7.76E-11 < tolvrs= 1.00E-10 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 4.83094909E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 4.83094909E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.83094909E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 4, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3703266, 3.3703266, ]
|
|
- [ 3.3703266, 0.0000000, 3.3703266, ]
|
|
- [ 3.3703266, 3.3703266, 0.0000000, ]
|
|
lattice_lengths: [ 4.76636, 4.76636, 4.76636, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.6567760E+01
|
|
convergence: {deltae: 1.998E-12, res2: 7.758E-11, residm: 2.345E-06, diffor: null, }
|
|
etotal : -1.15249234E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.53868807E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 4.83094909E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 4.83094909E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 4.83094909E-04, ]
|
|
pressure_GPa: -1.4213E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -9.98658875E-30, 9.98658875E-30, -9.98658875E-30, ]
|
|
- [ 9.98658875E-30, -9.98658875E-30, 9.98658875E-30, ]
|
|
force_length_stats: {min: 1.72972791E-29, max: 1.72972791E-29, mean: 1.72972791E-29, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 1.50737 2.64885013
|
|
2 1.50737 2.64885013
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 0.261679339541121
|
|
Compensation charge over fine fft grid = 0.261675933291943
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
0.40823 -4.07617 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-4.07617 38.81248 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.11583 0.00000 0.00000 0.35872 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.11583 0.00000 0.00000 0.35872 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.11583 0.00000 0.00000 0.35872
|
|
0.00000 0.00000 0.35872 0.00000 0.00000 1.64140 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.35872 0.00000 0.00000 1.64140 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.35872 0.00000 0.00000 1.64140
|
|
Atom # 2
|
|
0.40823 -4.07617 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-4.07617 38.81248 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.11583 0.00000 0.00000 0.35872 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.11583 0.00000 0.00000 0.35872 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.11583 0.00000 0.00000 0.35872
|
|
0.00000 0.00000 0.35872 0.00000 0.00000 1.64140 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.35872 0.00000 0.00000 1.64140 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.35872 0.00000 0.00000 1.64140
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
1.73179 0.01867 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.01867 0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.52144 0.00000 0.00000 0.04300 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.52144 0.00000 0.00000 0.04300 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.52144 0.00000 0.00000 0.04300
|
|
0.00000 0.00000 0.04300 0.00000 0.00000 0.00138 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.04300 0.00000 0.00000 0.00138 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.04300 0.00000 0.00000 0.00138
|
|
Atom # 2
|
|
1.73179 0.01867 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.01867 0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.52144 0.00000 0.00000 0.04300 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.52144 0.00000 0.00000 0.04300 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.52144 0.00000 0.00000 0.04300
|
|
0.00000 0.00000 0.04300 0.00000 0.00000 0.00138 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.04300 0.00000 0.00000 0.00138 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.04300 0.00000 0.00000 0.00138
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 15.840E-09; max= 23.446E-07
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 4.3452E-29; max dE/dt= 6.7316E-29; 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 0.89175000000000 0.89175000000000 0.89175000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 9.9865888E-30 9.9865888E-30 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= 5.1353100E-28 5.1353100E-28 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 6.740653116003 6.740653116003 6.740653116003 bohr
|
|
= 3.567000000000 3.567000000000 3.567000000000 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.35387 Average Vxc (hartree)= -0.50131
|
|
Eigenvalues (hartree) for nkpt= 28 k points:
|
|
kpt# 1, nband= 6, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
|
|
-0.39201 0.26040 0.30288 0.33167 0.57306 0.65078
|
|
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 : 6.90814538647538E+00
|
|
hartree : 9.63299031037291E-01
|
|
xc : -4.29709496828463E+00
|
|
Ewald energy : -1.27864121210521E+01
|
|
psp_core : 9.19865486989434E-01
|
|
local_psp : -4.67155692978478E+00
|
|
spherical_terms : 1.43882999374409E+00
|
|
total_energy : -1.15249241208753E+01
|
|
total_energy_eV : -3.13609134210510E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 4, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 3.08393197503295E-01
|
|
Ewald energy : -1.27864121210521E+01
|
|
psp_core : 9.19865486989434E-01
|
|
xc_dc : -7.38295255084582E-01
|
|
spherical_terms : 7.71525260655590E-01
|
|
total_energy_dc : -1.15249234309883E+01
|
|
total_energy_dc_eV : -3.13609115437732E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 4.83094909E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 4.83094909E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.83094909E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.4213E+01 GPa]
|
|
- sigma(1 1)= 1.42131405E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.42131405E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.42131405E+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: 28, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 250, }
|
|
cutoff_energies: {ecut: 16.0, pawecutdg: 50.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 4.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3703266 3.3703266 G(1)= -0.1483536 0.1483536 0.1483536
|
|
R(2)= 3.3703266 0.0000000 3.3703266 G(2)= 0.1483536 -0.1483536 0.1483536
|
|
R(3)= 3.3703266 3.3703266 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
|
|
Unit cell volume ucvol= 7.6567760E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
|
|
ecut(hartree)= 16.000 => boxcut(ratio)= 2.10376
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.10918
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is ../../../Pspdir/C.LDA_PW-JTH.xml
|
|
- pspatm: opening atomic psp file ../../../Pspdir/C.LDA_PW-JTH.xml
|
|
- pspatm : Reading pseudopotential header in XML form from ../../../Pspdir/C.LDA_PW-JTH.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 1.50736703
|
|
1 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 500 , AA= 0.33742E-02 BB= 0.20146E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 1.28249356
|
|
mmax= 500
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 1
|
|
Radial grid used for (t)core density is grid 1
|
|
Radial grid used for Vloc is grid 1
|
|
Radial grid used for LDA-1/2 potential is grid 1
|
|
Radial grid used for pseudo valence density is grid 1
|
|
Mesh size for Vloc has been set to 432 to avoid numerical noise.
|
|
Compensation charge density is not taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file tpaw1_2.o_DS4_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 234.139 234.120
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 5, }
|
|
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-10, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -11.526674506068 -1.153E+01 4.545E-06 6.050E-03
|
|
ETOT 2 -11.526675994531 -1.488E-06 6.766E-06 6.179E-04
|
|
ETOT 3 -11.526676261494 -2.670E-07 2.500E-06 1.640E-06
|
|
ETOT 4 -11.526676259684 1.809E-09 7.099E-06 4.227E-09
|
|
ETOT 5 -11.526676259690 -5.334E-12 2.505E-06 1.359E-10
|
|
ETOT 6 -11.526676259689 7.390E-13 7.408E-06 2.013E-11
|
|
|
|
At SCF step 6 nres2 = 2.01E-11 < tolvrs= 1.00E-10 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 4.69445801E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 4.69445801E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.69445801E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 5, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3703266, 3.3703266, ]
|
|
- [ 3.3703266, 0.0000000, 3.3703266, ]
|
|
- [ 3.3703266, 3.3703266, 0.0000000, ]
|
|
lattice_lengths: [ 4.76636, 4.76636, 4.76636, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.6567760E+01
|
|
convergence: {deltae: 7.390E-13, res2: 2.013E-11, residm: 7.408E-06, diffor: null, }
|
|
etotal : -1.15266763E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.53693006E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 4.69445801E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 4.69445801E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 4.69445801E-04, ]
|
|
pressure_GPa: -1.3812E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 9.98658875E-30, -0.00000000E+00, -9.98658875E-30, ]
|
|
- [ -9.98658875E-30, -0.00000000E+00, 9.98658875E-30, ]
|
|
force_length_stats: {min: 1.41231693E-29, max: 1.41231693E-29, mean: 1.41231693E-29, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 1.50737 2.64681728
|
|
2 1.50737 2.64681728
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 0.265142647700559
|
|
Compensation charge over fine fft grid = 0.265139373086910
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
0.40815 -4.07520 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-4.07520 38.80045 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.11580 0.00000 0.00000 0.35846 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.11580 0.00000 0.00000 0.35846 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.11580 0.00000 0.00000 0.35846
|
|
0.00000 0.00000 0.35846 0.00000 0.00000 1.64343 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.35846 0.00000 0.00000 1.64343 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.35846 0.00000 0.00000 1.64343
|
|
Atom # 2
|
|
0.40815 -4.07520 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-4.07520 38.80045 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.11580 0.00000 0.00000 0.35846 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.11580 0.00000 0.00000 0.35846 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.11580 0.00000 0.00000 0.35846
|
|
0.00000 0.00000 0.35846 0.00000 0.00000 1.64343 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.35846 0.00000 0.00000 1.64343 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.35846 0.00000 0.00000 1.64343
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
1.73747 0.01908 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.01908 0.00029 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.50479 0.00000 0.00000 0.04094 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.50479 0.00000 0.00000 0.04094 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.50479 0.00000 0.00000 0.04094
|
|
0.00000 0.00000 0.04094 0.00000 0.00000 0.00128 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.04094 0.00000 0.00000 0.00128 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.04094 0.00000 0.00000 0.00128
|
|
Atom # 2
|
|
1.73747 0.01908 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.01908 0.00029 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.50479 0.00000 0.00000 0.04094 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.50479 0.00000 0.00000 0.04094 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.50479 0.00000 0.00000 0.04094
|
|
0.00000 0.00000 0.04094 0.00000 0.00000 0.00128 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.04094 0.00000 0.00000 0.00128 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.04094 0.00000 0.00000 0.00128
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 45.897E-09; max= 74.076E-07
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 2.7482E-29; max dE/dt= 3.3658E-29; 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 0.89175000000000 0.89175000000000 0.89175000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 8.1540156E-30 9.9865888E-30 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= 4.1929630E-28 5.1353100E-28 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 6.740653116003 6.740653116003 6.740653116003 bohr
|
|
= 3.567000000000 3.567000000000 3.567000000000 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.35369 Average Vxc (hartree)= -0.50126
|
|
Eigenvalues (hartree) for nkpt= 28 k points:
|
|
kpt# 1, nband= 6, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
|
|
-0.39198 0.26028 0.30267 0.33147 0.57296 0.65054
|
|
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 : 6.90187682918281E+00
|
|
hartree : 9.63878817977214E-01
|
|
xc : -4.29504913843932E+00
|
|
Ewald energy : -1.27864121210521E+01
|
|
psp_core : 9.19865486989434E-01
|
|
local_psp : -4.67538973474769E+00
|
|
spherical_terms : 1.44455326062050E+00
|
|
total_energy : -1.15266765994691E+01
|
|
total_energy_eV : -3.13656821578234E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 5, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 3.07800823347142E-01
|
|
Ewald energy : -1.27864121210521E+01
|
|
psp_core : 9.19865486989434E-01
|
|
xc_dc : -7.39751335493449E-01
|
|
spherical_terms : 7.71820886519986E-01
|
|
total_energy_dc : -1.15266762596890E+01
|
|
total_energy_dc_eV : -3.13656812332345E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 4.69445801E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 4.69445801E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.69445801E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.3812E+01 GPa]
|
|
- sigma(1 1)= 1.38115700E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.38115700E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.38115700E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 6 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: 1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 6, }
|
|
dimensions: {natom: 2, nkpt: 28, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 291, }
|
|
cutoff_energies: {ecut: 18.0, pawecutdg: 50.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 5.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3703266 3.3703266 G(1)= -0.1483536 0.1483536 0.1483536
|
|
R(2)= 3.3703266 0.0000000 3.3703266 G(2)= 0.1483536 -0.1483536 0.1483536
|
|
R(3)= 3.3703266 3.3703266 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
|
|
Unit cell volume ucvol= 7.6567760E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
|
|
ecut(hartree)= 18.000 => boxcut(ratio)= 2.19706
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.10918
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is ../../../Pspdir/C.LDA_PW-JTH.xml
|
|
- pspatm: opening atomic psp file ../../../Pspdir/C.LDA_PW-JTH.xml
|
|
- pspatm : Reading pseudopotential header in XML form from ../../../Pspdir/C.LDA_PW-JTH.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 1.50736703
|
|
1 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 500 , AA= 0.33742E-02 BB= 0.20146E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 1.28249356
|
|
mmax= 500
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 1
|
|
Radial grid used for (t)core density is grid 1
|
|
Radial grid used for Vloc is grid 1
|
|
Radial grid used for LDA-1/2 potential is grid 1
|
|
Radial grid used for pseudo valence density is grid 1
|
|
Mesh size for Vloc has been set to 432 to avoid numerical noise.
|
|
Compensation charge density is not taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file tpaw1_2.o_DS5_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 279.481 279.445
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 6, }
|
|
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-10, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -11.526949979342 -1.153E+01 4.579E-06 6.593E-04
|
|
ETOT 2 -11.526950231669 -2.523E-07 6.539E-06 6.845E-05
|
|
ETOT 3 -11.526950267172 -3.550E-08 3.898E-06 1.163E-07
|
|
ETOT 4 -11.526950267023 1.485E-10 7.091E-06 4.107E-10
|
|
ETOT 5 -11.526950267024 -4.938E-13 3.037E-06 8.208E-12
|
|
|
|
At SCF step 5 nres2 = 8.21E-12 < tolvrs= 1.00E-10 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 4.66365914E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 4.66365914E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.66365914E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 6, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3703266, 3.3703266, ]
|
|
- [ 3.3703266, 0.0000000, 3.3703266, ]
|
|
- [ 3.3703266, 3.3703266, 0.0000000, ]
|
|
lattice_lengths: [ 4.76636, 4.76636, 4.76636, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.6567760E+01
|
|
convergence: {deltae: -4.938E-13, res2: 8.208E-12, residm: 3.037E-06, diffor: null, }
|
|
etotal : -1.15269503E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.53687789E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 4.66365914E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 4.66365914E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 4.66365914E-04, ]
|
|
pressure_GPa: -1.3721E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 9.36242695E-31, 3.12080898E-31, -2.18456629E-30, ]
|
|
- [ -9.36242695E-31, -3.12080898E-31, 2.18456629E-30, ]
|
|
force_length_stats: {min: 2.39713887E-30, max: 2.39713887E-30, mean: 2.39713887E-30, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 1.50737 2.64623996
|
|
2 1.50737 2.64623996
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 0.266057889175835
|
|
Compensation charge over fine fft grid = 0.266054698100131
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
0.40813 -4.07497 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-4.07497 38.79749 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.11579 0.00000 0.00000 0.35839 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.11579 0.00000 0.00000 0.35839 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.11579 0.00000 0.00000 0.35839
|
|
0.00000 0.00000 0.35839 0.00000 0.00000 1.64394 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.35839 0.00000 0.00000 1.64394 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.35839 0.00000 0.00000 1.64394
|
|
Atom # 2
|
|
0.40813 -4.07497 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-4.07497 38.79749 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.11579 0.00000 0.00000 0.35839 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.11579 0.00000 0.00000 0.35839 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.11579 0.00000 0.00000 0.35839
|
|
0.00000 0.00000 0.35839 0.00000 0.00000 1.64394 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.35839 0.00000 0.00000 1.64394 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.35839 0.00000 0.00000 1.64394
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
1.73952 0.01921 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.01921 0.00029 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.49936 0.00000 0.00000 0.04031 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.49936 0.00000 0.00000 0.04031 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.49936 0.00000 0.00000 0.04031
|
|
0.00000 0.00000 0.04031 0.00000 0.00000 0.00125 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.04031 0.00000 0.00000 0.00125 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.04031 0.00000 0.00000 0.00125
|
|
Atom # 2
|
|
1.73952 0.01921 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.01921 0.00029 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.49936 0.00000 0.00000 0.04031 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.49936 0.00000 0.00000 0.04031 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.49936 0.00000 0.00000 0.04031
|
|
0.00000 0.00000 0.04031 0.00000 0.00000 0.00125 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.04031 0.00000 0.00000 0.00125 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.04031 0.00000 0.00000 0.00125
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 18.691E-09; max= 30.372E-07
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 9.8669E-30; max dE/dt= 1.6829E-29; 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 0.89175000000000 0.89175000000000 0.89175000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 1.3839888E-30 2.1845663E-30 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= 7.1167558E-29 1.1233491E-28 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 6.740653116003 6.740653116003 6.740653116003 bohr
|
|
= 3.567000000000 3.567000000000 3.567000000000 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.35369 Average Vxc (hartree)= -0.50125
|
|
Eigenvalues (hartree) for nkpt= 28 k points:
|
|
kpt# 1, nband= 6, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
|
|
-0.39197 0.26025 0.30267 0.33145 0.57296 0.65041
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 6, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 6.89970830992120E+00
|
|
hartree : 9.63925298367029E-01
|
|
xc : -4.29450184701346E+00
|
|
Ewald energy : -1.27864121210521E+01
|
|
psp_core : 9.19865486989434E-01
|
|
local_psp : -4.67599912800297E+00
|
|
spherical_terms : 1.44646345803017E+00
|
|
total_energy : -1.15269505427607E+01
|
|
total_energy_eV : -3.13664275954296E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 6, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 3.07766409582683E-01
|
|
Ewald energy : -1.27864121210521E+01
|
|
psp_core : 9.19865486989434E-01
|
|
xc_dc : -7.40059469027405E-01
|
|
spherical_terms : 7.71889426483795E-01
|
|
total_energy_dc : -1.15269502670236E+01
|
|
total_energy_dc_eV : -3.13664268451108E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 4.66365914E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 4.66365914E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.66365914E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.3721E+01 GPa]
|
|
- sigma(1 1)= 1.37209566E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.37209566E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.37209566E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 7 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: 1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 7, }
|
|
dimensions: {natom: 2, nkpt: 28, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 333, }
|
|
cutoff_energies: {ecut: 20.0, pawecutdg: 50.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 6.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3703266 3.3703266 G(1)= -0.1483536 0.1483536 0.1483536
|
|
R(2)= 3.3703266 0.0000000 3.3703266 G(2)= 0.1483536 -0.1483536 0.1483536
|
|
R(3)= 3.3703266 3.3703266 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
|
|
Unit cell volume ucvol= 7.6567760E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
|
|
ecut(hartree)= 20.000 => boxcut(ratio)= 2.08431
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.10918
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is ../../../Pspdir/C.LDA_PW-JTH.xml
|
|
- pspatm: opening atomic psp file ../../../Pspdir/C.LDA_PW-JTH.xml
|
|
- pspatm : Reading pseudopotential header in XML form from ../../../Pspdir/C.LDA_PW-JTH.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 1.50736703
|
|
1 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 500 , AA= 0.33742E-02 BB= 0.20146E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 1.28249356
|
|
mmax= 500
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 1
|
|
Radial grid used for (t)core density is grid 1
|
|
Radial grid used for Vloc is grid 1
|
|
Radial grid used for LDA-1/2 potential is grid 1
|
|
Radial grid used for pseudo valence density is grid 1
|
|
Mesh size for Vloc has been set to 432 to avoid numerical noise.
|
|
Compensation charge density is not taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file tpaw1_2.o_DS6_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 327.250 327.242
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 7, }
|
|
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-10, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -11.526965849222 -1.153E+01 5.044E-06 6.665E-06
|
|
ETOT 2 -11.526965854128 -4.906E-09 2.408E-06 6.928E-07
|
|
ETOT 3 -11.526965854693 -5.652E-10 7.411E-06 7.104E-11
|
|
|
|
At SCF step 3 nres2 = 7.10E-11 < tolvrs= 1.00E-10 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 4.66649564E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 4.66649564E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.66649564E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 7, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3703266, 3.3703266, ]
|
|
- [ 3.3703266, 0.0000000, 3.3703266, ]
|
|
- [ 3.3703266, 3.3703266, 0.0000000, ]
|
|
lattice_lengths: [ 4.76636, 4.76636, 4.76636, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.6567760E+01
|
|
convergence: {deltae: -5.652E-10, res2: 7.104E-11, residm: 7.411E-06, diffor: null, }
|
|
etotal : -1.15269659E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.53681933E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 4.66649564E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 4.66649564E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 4.66649564E-04, ]
|
|
pressure_GPa: -1.3729E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
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 1.50737 2.64622669
|
|
2 1.50737 2.64622669
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 0.266050141502022
|
|
Compensation charge over fine fft grid = 0.266047261634322
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
0.40813 -4.07497 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-4.07497 38.79751 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.11579 0.00000 0.00000 0.35840 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.11579 0.00000 0.00000 0.35840 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.11579 0.00000 0.00000 0.35840
|
|
0.00000 0.00000 0.35840 0.00000 0.00000 1.64394 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.35840 0.00000 0.00000 1.64394 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.35840 0.00000 0.00000 1.64394
|
|
Atom # 2
|
|
0.40813 -4.07497 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-4.07497 38.79751 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.11579 0.00000 0.00000 0.35840 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.11579 0.00000 0.00000 0.35840 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.11579 0.00000 0.00000 0.35840
|
|
0.00000 0.00000 0.35840 0.00000 0.00000 1.64394 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.35840 0.00000 0.00000 1.64394 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.35840 0.00000 0.00000 1.64394
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
1.73949 0.01921 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.01921 0.00029 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.49951 0.00000 0.00000 0.04033 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.49951 0.00000 0.00000 0.04033 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.49951 0.00000 0.00000 0.04033
|
|
0.00000 0.00000 0.04033 0.00000 0.00000 0.00125 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.04033 0.00000 0.00000 0.00125 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.04033 0.00000 0.00000 0.00125
|
|
Atom # 2
|
|
1.73949 0.01921 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.01921 0.00029 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.49951 0.00000 0.00000 0.04033 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.49951 0.00000 0.00000 0.04033 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.49951 0.00000 0.00000 0.04033
|
|
0.00000 0.00000 0.04033 0.00000 0.00000 0.00125 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.04033 0.00000 0.00000 0.00125 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.04033 0.00000 0.00000 0.00125
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 45.099E-09; max= 74.106E-07
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
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 0.89175000000000 0.89175000000000 0.89175000000000
|
|
|
|
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= 6.740653116003 6.740653116003 6.740653116003 bohr
|
|
= 3.567000000000 3.567000000000 3.567000000000 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.35368 Average Vxc (hartree)= -0.50125
|
|
Eigenvalues (hartree) for nkpt= 28 k points:
|
|
kpt# 1, nband= 6, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
|
|
-0.39197 0.26025 0.30267 0.33145 0.57296 0.65031
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 7, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 6.89977411122946E+00
|
|
hartree : 9.63935824923266E-01
|
|
xc : -4.29450421643032E+00
|
|
Ewald energy : -1.27864121210521E+01
|
|
psp_core : 9.19865486989434E-01
|
|
local_psp : -4.67602918608433E+00
|
|
spherical_terms : 1.44640437538142E+00
|
|
total_energy : -1.15269657250431E+01
|
|
total_energy_eV : -3.13664689085212E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 7, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 3.07754003858760E-01
|
|
Ewald energy : -1.27864121210521E+01
|
|
psp_core : 9.19865486989434E-01
|
|
xc_dc : -7.40062814184632E-01
|
|
spherical_terms : 7.71889589695468E-01
|
|
total_energy_dc : -1.15269658546930E+01
|
|
total_energy_dc_eV : -3.13664692613165E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 4.66649564E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 4.66649564E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.66649564E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.3729E+01 GPa]
|
|
- sigma(1 1)= 1.37293019E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.37293019E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.37293019E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 8 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: 1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 8, }
|
|
dimensions: {natom: 2, nkpt: 28, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 384, }
|
|
cutoff_energies: {ecut: 22.0, pawecutdg: 50.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 7.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3703266 3.3703266 G(1)= -0.1483536 0.1483536 0.1483536
|
|
R(2)= 3.3703266 0.0000000 3.3703266 G(2)= 0.1483536 -0.1483536 0.1483536
|
|
R(3)= 3.3703266 3.3703266 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
|
|
Unit cell volume ucvol= 7.6567760E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
|
|
ecut(hartree)= 22.000 => boxcut(ratio)= 2.38478
|
|
|
|
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= 31.279390 Hartrees makes boxcut=2
|
|
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.10918
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is ../../../Pspdir/C.LDA_PW-JTH.xml
|
|
- pspatm: opening atomic psp file ../../../Pspdir/C.LDA_PW-JTH.xml
|
|
- pspatm : Reading pseudopotential header in XML form from ../../../Pspdir/C.LDA_PW-JTH.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 1.50736703
|
|
1 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 500 , AA= 0.33742E-02 BB= 0.20146E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 1.28249356
|
|
mmax= 500
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 1
|
|
Radial grid used for (t)core density is grid 1
|
|
Radial grid used for Vloc is grid 1
|
|
Radial grid used for LDA-1/2 potential is grid 1
|
|
Radial grid used for pseudo valence density is grid 1
|
|
Mesh size for Vloc has been set to 432 to avoid numerical noise.
|
|
Compensation charge density is not taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file tpaw1_2.o_DS7_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 377.398 377.368
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 8, }
|
|
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-10, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -11.527043087050 -1.153E+01 1.401E-05 1.332E-04
|
|
ETOT 2 -11.527043180498 -9.345E-08 8.609E-06 1.381E-05
|
|
ETOT 3 -11.527043191345 -1.085E-08 2.952E-06 5.195E-09
|
|
ETOT 4 -11.527043191339 5.226E-12 7.685E-06 2.707E-11
|
|
|
|
At SCF step 4 nres2 = 2.71E-11 < tolvrs= 1.00E-10 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 4.67775212E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 4.67775212E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.67775212E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 8, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3703266, 3.3703266, ]
|
|
- [ 3.3703266, 0.0000000, 3.3703266, ]
|
|
- [ 3.3703266, 3.3703266, 0.0000000, ]
|
|
lattice_lengths: [ 4.76636, 4.76636, 4.76636, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.6567760E+01
|
|
convergence: {deltae: 5.226E-12, res2: 2.707E-11, residm: 7.685E-06, diffor: null, }
|
|
etotal : -1.15270432E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.53671123E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 4.67775212E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 4.67775212E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 4.67775212E-04, ]
|
|
pressure_GPa: -1.3762E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.56040449E-31, 1.56040449E-31, -1.56040449E-31, ]
|
|
- [ 1.56040449E-31, -1.56040449E-31, 1.56040449E-31, ]
|
|
force_length_stats: {min: 2.70269986E-31, max: 2.70269986E-31, mean: 2.70269986E-31, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 1.50737 2.64623346
|
|
2 1.50737 2.64623346
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 0.265961664798269
|
|
Compensation charge over fine fft grid = 0.265958454322697
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
0.40813 -4.07499 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-4.07499 38.79784 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.11579 0.00000 0.00000 0.35841 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.11579 0.00000 0.00000 0.35841 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.11579 0.00000 0.00000 0.35841
|
|
0.00000 0.00000 0.35841 0.00000 0.00000 1.64385 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.35841 0.00000 0.00000 1.64385 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.35841 0.00000 0.00000 1.64385
|
|
Atom # 2
|
|
0.40813 -4.07499 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-4.07499 38.79784 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.11579 0.00000 0.00000 0.35841 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.11579 0.00000 0.00000 0.35841 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.11579 0.00000 0.00000 0.35841
|
|
0.00000 0.00000 0.35841 0.00000 0.00000 1.64385 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.35841 0.00000 0.00000 1.64385 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.35841 0.00000 0.00000 1.64385
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
1.73888 0.01918 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.01918 0.00029 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.50086 0.00000 0.00000 0.04045 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.50086 0.00000 0.00000 0.04045 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.50086 0.00000 0.00000 0.04045
|
|
0.00000 0.00000 0.04045 0.00000 0.00000 0.00126 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.04045 0.00000 0.00000 0.00126 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.04045 0.00000 0.00000 0.00126
|
|
Atom # 2
|
|
1.73888 0.01918 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.01918 0.00029 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.50086 0.00000 0.00000 0.04045 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.50086 0.00000 0.00000 0.04045 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.50086 0.00000 0.00000 0.04045
|
|
0.00000 0.00000 0.04045 0.00000 0.00000 0.00126 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.04045 0.00000 0.00000 0.00126 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.04045 0.00000 0.00000 0.00126
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 47.961E-09; max= 76.854E-07
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 8.5880E-31; max dE/dt= 2.1036E-30; 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 0.89175000000000 0.89175000000000 0.89175000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 1.5604045E-31 1.5604045E-31 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= 8.0239218E-30 8.0239218E-30 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 6.740653116003 6.740653116003 6.740653116003 bohr
|
|
= 3.567000000000 3.567000000000 3.567000000000 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.35367 Average Vxc (hartree)= -0.50125
|
|
Eigenvalues (hartree) for nkpt= 28 k points:
|
|
kpt# 1, nband= 6, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
|
|
-0.39197 0.26023 0.30265 0.33143 0.57294 0.65016
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 8, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 6.90026715182365E+00
|
|
hartree : 9.63992130823378E-01
|
|
xc : -4.29453983975067E+00
|
|
Ewald energy : -1.27864121210521E+01
|
|
psp_core : 9.19865486989434E-01
|
|
local_psp : -4.67618188259746E+00
|
|
spherical_terms : 1.44596658214340E+00
|
|
total_energy : -1.15270424916203E+01
|
|
total_energy_eV : -3.13666778010012E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 8, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 3.07675723152634E-01
|
|
Ewald energy : -1.27864121210521E+01
|
|
psp_core : 9.19865486989434E-01
|
|
xc_dc : -7.40061433421406E-01
|
|
spherical_terms : 7.71889152992125E-01
|
|
total_energy_dc : -1.15270431913393E+01
|
|
total_energy_dc_eV : -3.13666797050333E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 4.67775212E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 4.67775212E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.67775212E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.3762E+01 GPa]
|
|
- sigma(1 1)= 1.37624196E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.37624196E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.37624196E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 9 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: 1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 9, }
|
|
dimensions: {natom: 2, nkpt: 28, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 439, }
|
|
cutoff_energies: {ecut: 24.0, pawecutdg: 50.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 8.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3703266 3.3703266 G(1)= -0.1483536 0.1483536 0.1483536
|
|
R(2)= 3.3703266 0.0000000 3.3703266 G(2)= 0.1483536 -0.1483536 0.1483536
|
|
R(3)= 3.3703266 3.3703266 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
|
|
Unit cell volume ucvol= 7.6567760E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
|
|
ecut(hartree)= 24.000 => boxcut(ratio)= 2.28325
|
|
|
|
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= 31.279390 Hartrees makes boxcut=2
|
|
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.10918
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is ../../../Pspdir/C.LDA_PW-JTH.xml
|
|
- pspatm: opening atomic psp file ../../../Pspdir/C.LDA_PW-JTH.xml
|
|
- pspatm : Reading pseudopotential header in XML form from ../../../Pspdir/C.LDA_PW-JTH.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 1.50736703
|
|
1 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 500 , AA= 0.33742E-02 BB= 0.20146E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 1.28249356
|
|
mmax= 500
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 1
|
|
Radial grid used for (t)core density is grid 1
|
|
Radial grid used for Vloc is grid 1
|
|
Radial grid used for LDA-1/2 potential is grid 1
|
|
Radial grid used for pseudo valence density is grid 1
|
|
Mesh size for Vloc has been set to 432 to avoid numerical noise.
|
|
Compensation charge density is not taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file tpaw1_2.o_DS8_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 430.380 430.366
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 9, }
|
|
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-10, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -11.527175961698 -1.153E+01 1.153E-05 1.773E-04
|
|
ETOT 2 -11.527176098407 -1.367E-07 8.355E-06 1.815E-05
|
|
ETOT 3 -11.527176113967 -1.556E-08 2.781E-06 5.160E-09
|
|
ETOT 4 -11.527176113965 2.702E-12 6.920E-06 2.473E-11
|
|
|
|
At SCF step 4 nres2 = 2.47E-11 < tolvrs= 1.00E-10 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 4.71425686E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 4.71425686E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.71425686E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 9, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3703266, 3.3703266, ]
|
|
- [ 3.3703266, 0.0000000, 3.3703266, ]
|
|
- [ 3.3703266, 3.3703266, 0.0000000, ]
|
|
lattice_lengths: [ 4.76636, 4.76636, 4.76636, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.6567760E+01
|
|
convergence: {deltae: 2.702E-12, res2: 2.473E-11, residm: 6.920E-06, diffor: null, }
|
|
etotal : -1.15271761E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.53613198E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 4.71425686E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 4.71425686E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 4.71425686E-04, ]
|
|
pressure_GPa: -1.3870E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
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 1.50737 2.64613352
|
|
2 1.50737 2.64613352
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 0.265973295600597
|
|
Compensation charge over fine fft grid = 0.265970055202977
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
0.40813 -4.07501 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-4.07501 38.79796 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.11580 0.00000 0.00000 0.35842 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.11580 0.00000 0.00000 0.35842 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.11580 0.00000 0.00000 0.35842
|
|
0.00000 0.00000 0.35842 0.00000 0.00000 1.64376 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.35842 0.00000 0.00000 1.64376 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.35842 0.00000 0.00000 1.64376
|
|
Atom # 2
|
|
0.40813 -4.07501 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-4.07501 38.79796 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.11580 0.00000 0.00000 0.35842 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.11580 0.00000 0.00000 0.35842 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.11580 0.00000 0.00000 0.35842
|
|
0.00000 0.00000 0.35842 0.00000 0.00000 1.64376 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.35842 0.00000 0.00000 1.64376 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.35842 0.00000 0.00000 1.64376
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
1.73843 0.01915 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.01915 0.00029 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.50192 0.00000 0.00000 0.04054 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.50192 0.00000 0.00000 0.04054 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.50192 0.00000 0.00000 0.04054
|
|
0.00000 0.00000 0.04054 0.00000 0.00000 0.00126 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.04054 0.00000 0.00000 0.00126 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.04054 0.00000 0.00000 0.00126
|
|
Atom # 2
|
|
1.73843 0.01915 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.01915 0.00029 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.50192 0.00000 0.00000 0.04054 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.50192 0.00000 0.00000 0.04054 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.50192 0.00000 0.00000 0.04054
|
|
0.00000 0.00000 0.04054 0.00000 0.00000 0.00126 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.04054 0.00000 0.00000 0.00126 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.04054 0.00000 0.00000 0.00126
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 72.665E-09; max= 69.204E-07
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
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 0.89175000000000 0.89175000000000 0.89175000000000
|
|
|
|
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= 6.740653116003 6.740653116003 6.740653116003 bohr
|
|
= 3.567000000000 3.567000000000 3.567000000000 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.35361 Average Vxc (hartree)= -0.50125
|
|
Eigenvalues (hartree) for nkpt= 28 k points:
|
|
kpt# 1, nband= 6, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
|
|
-0.39197 0.26020 0.30261 0.33139 0.57290 0.64999
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 9, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 6.90059618405153E+00
|
|
hartree : 9.64061841037532E-01
|
|
xc : -4.29449202391446E+00
|
|
Ewald energy : -1.27864121210521E+01
|
|
psp_core : 9.19865486989434E-01
|
|
local_psp : -4.67643154703557E+00
|
|
spherical_terms : 1.44563688349828E+00
|
|
total_energy : -1.15271752964253E+01
|
|
total_energy_eV : -3.13670391812539E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 9, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 3.07556985803961E-01
|
|
Ewald energy : -1.27864121210521E+01
|
|
psp_core : 9.19865486989434E-01
|
|
xc_dc : -7.40084853507804E-01
|
|
spherical_terms : 7.71898387801900E-01
|
|
total_energy_dc : -1.15271761139646E+01
|
|
total_energy_dc_eV : -3.13670414058913E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 4.71425686E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 4.71425686E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.71425686E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.3870E+01 GPa]
|
|
- sigma(1 1)= 1.38698202E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.38698202E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.38698202E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 6.7406531160E+00 6.7406531160E+00 6.7406531160E+00 Bohr
|
|
amu 1.20110000E+01
|
|
ecut1 8.00000000E+00 Hartree
|
|
ecut2 1.00000000E+01 Hartree
|
|
ecut3 1.20000000E+01 Hartree
|
|
ecut4 1.40000000E+01 Hartree
|
|
ecut5 1.60000000E+01 Hartree
|
|
ecut6 1.80000000E+01 Hartree
|
|
ecut7 2.00000000E+01 Hartree
|
|
ecut8 2.20000000E+01 Hartree
|
|
ecut9 2.40000000E+01 Hartree
|
|
ecutsm 5.00000000E-01 Hartree
|
|
etotal1 -1.1404413200E+01
|
|
etotal2 -1.1496546303E+01
|
|
etotal3 -1.1518699851E+01
|
|
etotal4 -1.1524923431E+01
|
|
etotal5 -1.1526676260E+01
|
|
etotal6 -1.1526950267E+01
|
|
etotal7 -1.1526965855E+01
|
|
etotal8 -1.1527043191E+01
|
|
etotal9 -1.1527176114E+01
|
|
fcart1 1.9973177501E-29 1.9973177501E-29 -1.3981224251E-28
|
|
-1.9973177501E-29 -1.9973177501E-29 1.3981224251E-28
|
|
fcart2 -0.0000000000E+00 3.9946355002E-29 -3.9946355002E-29
|
|
-0.0000000000E+00 -3.9946355002E-29 3.9946355002E-29
|
|
fcart3 -2.4966471876E-30 2.4966471876E-30 -2.4966471876E-30
|
|
2.4966471876E-30 -2.4966471876E-30 2.4966471876E-30
|
|
fcart4 -9.9865887504E-30 9.9865887504E-30 -9.9865887504E-30
|
|
9.9865887504E-30 -9.9865887504E-30 9.9865887504E-30
|
|
fcart5 9.9865887504E-30 -0.0000000000E+00 -9.9865887504E-30
|
|
-9.9865887504E-30 -0.0000000000E+00 9.9865887504E-30
|
|
fcart6 9.3624269535E-31 3.1208089845E-31 -2.1845662892E-30
|
|
-9.3624269535E-31 -3.1208089845E-31 2.1845662892E-30
|
|
fcart7 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart8 -1.5604044923E-31 1.5604044923E-31 -1.5604044923E-31
|
|
1.5604044923E-31 -1.5604044923E-31 1.5604044923E-31
|
|
fcart9 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
- fftalg 312
|
|
getwfk -1
|
|
ixc -1012
|
|
jdtset 1 2 3 4 5 6 7 8 9
|
|
kpt -8.33333333E-02 -1.66666667E-01 0.00000000E+00
|
|
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
|
|
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
|
|
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
|
|
-8.33333333E-02 5.00000000E-01 0.00000000E+00
|
|
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
|
|
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
|
|
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
|
|
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
|
|
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
|
|
-8.33333333E-02 3.33333333E-01 0.00000000E+00
|
|
-1.66666667E-01 4.16666667E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
-1.66666667E-01 5.00000000E-01 8.33333333E-02
|
|
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
|
|
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
|
|
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
|
|
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
|
|
-8.33333333E-02 1.66666667E-01 0.00000000E+00
|
|
-1.66666667E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 3.33333333E-01 0.00000000E+00
|
|
-3.33333333E-01 4.16666667E-01 0.00000000E+00
|
|
-4.16666667E-01 5.00000000E-01 0.00000000E+00
|
|
-3.33333333E-01 5.00000000E-01 8.33333333E-02
|
|
-2.50000000E-01 5.00000000E-01 1.66666667E-01
|
|
-8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
-4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
kptrlatt 6 -6 6 -6 6 6 -6 -6 6
|
|
kptrlen 4.04439187E+01
|
|
P mkmem 28
|
|
natom 2
|
|
nband 6
|
|
ndtset 9
|
|
ngfft1 15 15 15
|
|
ngfft2 15 15 15
|
|
ngfft3 16 16 16
|
|
ngfft4 18 18 18
|
|
ngfft5 18 18 18
|
|
ngfft6 20 20 20
|
|
ngfft7 20 20 20
|
|
ngfft8 24 24 24
|
|
ngfft9 24 24 24
|
|
ngfftdg 32 32 32
|
|
nkpt 28
|
|
nstep 20
|
|
nsym 48
|
|
ntypat 1
|
|
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
pawecutdg 5.00000000E+01 Hartree
|
|
prtden 0
|
|
prteig 0
|
|
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 227
|
|
strten1 -1.1763226105E-03 -1.1763226105E-03 -1.1763226105E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 1.0917130041E-04 1.0917130041E-04 1.0917130041E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten3 5.0294139002E-04 5.0294139002E-04 5.0294139002E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten4 4.8309490922E-04 4.8309490922E-04 4.8309490922E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten5 4.6944580055E-04 4.6944580055E-04 4.6944580055E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten6 4.6636591399E-04 4.6636591399E-04 4.6636591399E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten7 4.6664956410E-04 4.6664956410E-04 4.6664956410E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten8 4.6777521232E-04 4.6777521232E-04 4.6777521232E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten9 4.7142568571E-04 4.7142568571E-04 4.7142568571E-04
|
|
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
|
|
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
tolvrs 1.00000000E-10
|
|
typat 1 1
|
|
useylm 1
|
|
wtk 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778
|
|
0.05556 0.02778 0.05556 0.05556 0.02778 0.02778
|
|
0.02778 0.05556 0.02778 0.05556 0.05556 0.05556
|
|
0.02778 0.02778 0.02778 0.02778 0.02778 0.05556
|
|
0.05556 0.00926 0.00926 0.00926
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
8.9175000000E-01 8.9175000000E-01 8.9175000000E-01
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.6851632790E+00 1.6851632790E+00 1.6851632790E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
znucl 6.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
|
|
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
|
|
- Comment: PAW calculations. Strong suggestion to cite this paper.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
|
|
-
|
|
- [2] Libxc: A library of exchange and correlation functionals for density functional theory.
|
|
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
|
|
- Comment: to be cited when LibXC is used (negative value of ixc)
|
|
- Strong suggestion to cite this paper.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
|
|
-
|
|
- [3] 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.
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- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
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- The licence allows the authors to put it on the Web.
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
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-
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- [4] Recent developments in the ABINIT software package.
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- Computer Phys. Comm. 205, 106 (2016).
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- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
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- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
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- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
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- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
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- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
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- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
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- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
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- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
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- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
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- B.Xu, A.Zhou, J.W.Zwanziger.
|
|
- 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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- [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= 15.4 wall= 15.6
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================================================================================
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Calculation completed.
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.Delivered 17 WARNINGs and 23 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 15.4 wall= 15.6
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