mirror of https://github.com/abinit/abinit.git
3431 lines
168 KiB
Plaintext
3431 lines
168 KiB
Plaintext
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.Version 10.1.2.3 of ABINIT, released Apr 2024.
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.(MPI version, prepared for a x86_64_linux_gnu9.3 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 : Tue 28 May 2024.
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- ( at 09h27 )
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- input file -> /home/buildbot/ABINIT3/alps_gnu_9.3_openmpi/baguetl_cprj_in_memory/tests/TestBot_MPI1/v9_t72/t72.abi
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- output file -> t72.abo
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- root for input files -> t72i
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- root for output files -> t72o
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- inpspheads : Reading pseudopotential header in XML form from
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- /home/buildbot/ABINIT3/alps_gnu_9.3_openmpi/baguetl_cprj_in_memory/tests/Pspdir/Psdj_paw_pw_std/Al.xml
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- inpspheads : Reading pseudopotential header in XML form from
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- /home/buildbot/ABINIT3/alps_gnu_9.3_openmpi/baguetl_cprj_in_memory/tests/Pspdir/As.LDA_PW-JTH_sp.xml
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DATASET 1 : space group P1 (# 1); Bravais aP (primitive triclinic)
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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 = 1 n1xccc = 1 ntypat = 2
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 8
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mpw = 40 nfft = 2700 nkpt = 8
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 20 nfftf = 6480
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================================================================================
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P This job should need less than 3.307 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.022 Mbytes ; DEN or POT disk file : 0.051 Mbytes.
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================================================================================
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DATASET 2 : space group P1 (# 1); Bravais aP (primitive triclinic)
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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 = 1 n1xccc = 1 ntypat = 2
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 8
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mpw = 40 nfft = 2700 nkpt = 8
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 20 nfftf = 6480
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================================================================================
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P This job should need less than 3.307 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.022 Mbytes ; DEN or POT disk file : 0.051 Mbytes.
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================================================================================
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DATASET 3 : space group P1 (# 1); Bravais aP (primitive triclinic)
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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 = 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 = 1 n1xccc = 1 ntypat = 2
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 8
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mpw = 40 nfft = 2700 nkpt = 8
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 20 nfftf = 6480
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================================================================================
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P This job should need less than 3.307 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.022 Mbytes ; DEN or POT disk file : 0.051 Mbytes.
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================================================================================
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DATASET 4 : space group P1 (# 1); Bravais aP (primitive triclinic)
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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 = 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 = 1 n1xccc = 1 ntypat = 2
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 8
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mpw = 40 nfft = 2700 nkpt = 8
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 20 nfftf = 6480
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================================================================================
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P This job should need less than 3.307 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.022 Mbytes ; DEN or POT disk file : 0.051 Mbytes.
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================================================================================
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DATASET 5 : space group P1 (# 1); Bravais aP (primitive triclinic)
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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 = 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 = 1 n1xccc = 1 ntypat = 2
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 8
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mpw = 40 nfft = 2700 nkpt = 8
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 20 nfftf = 6480
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================================================================================
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P This job should need less than 3.307 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.022 Mbytes ; DEN or POT disk file : 0.051 Mbytes.
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================================================================================
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DATASET 6 : space group P1 (# 1); Bravais aP (primitive triclinic)
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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 = 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 = 1 n1xccc = 1 ntypat = 2
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 8
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mpw = 40 nfft = 2700 nkpt = 8
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 20 nfftf = 6480
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================================================================================
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P This job should need less than 3.307 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.022 Mbytes ; DEN or POT disk file : 0.051 Mbytes.
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================================================================================
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DATASET 7 : space group P1 (# 1); Bravais aP (primitive triclinic)
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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 = 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 = 1 n1xccc = 1 ntypat = 2
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 8
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mpw = 40 nfft = 2700 nkpt = 8
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 20 nfftf = 6480
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================================================================================
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P This job should need less than 3.307 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.022 Mbytes ; DEN or POT disk file : 0.051 Mbytes.
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================================================================================
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DATASET 8 : space group P1 (# 1); Bravais aP (primitive triclinic)
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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 = 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 = 1 n1xccc = 1 ntypat = 2
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 8
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mpw = 40 nfft = 2700 nkpt = 8
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 20 nfftf = 6480
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================================================================================
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P This job should need less than 3.307 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.022 Mbytes ; DEN or POT disk file : 0.051 Mbytes.
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================================================================================
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DATASET 9 : space group P1 (# 1); Bravais aP (primitive triclinic)
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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 = 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 = 1 n1xccc = 1 ntypat = 2
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 8
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mpw = 40 nfft = 2700 nkpt = 8
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 20 nfftf = 6480
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================================================================================
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P This job should need less than 3.307 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.022 Mbytes ; DEN or POT disk file : 0.051 Mbytes.
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================================================================================
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DATASET 10 : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 10.
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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 = 1 n1xccc = 1 ntypat = 2
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 8
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mpw = 40 nfft = 2700 nkpt = 8
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 20 nfftf = 6480
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================================================================================
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P This job should need less than 3.307 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.022 Mbytes ; DEN or POT disk file : 0.051 Mbytes.
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================================================================================
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DATASET 11 : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 11.
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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 = 1 n1xccc = 1 ntypat = 2
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 8
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mpw = 40 nfft = 2700 nkpt = 8
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 20 nfftf = 6480
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================================================================================
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P This job should need less than 3.307 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.022 Mbytes ; DEN or POT disk file : 0.051 Mbytes.
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================================================================================
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DATASET 12 : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 12.
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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 = 1 n1xccc = 1 ntypat = 2
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 8
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mpw = 40 nfft = 2700 nkpt = 8
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 20 nfftf = 6480
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================================================================================
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P This job should need less than 3.307 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.022 Mbytes ; DEN or POT disk file : 0.051 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 = 0
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-
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-outvars: echo values of preprocessed input variables --------
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acell 1.0640000000E+01 1.0640000000E+01 1.0640000000E+01 Bohr
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amu 2.69815390E+01 7.49215900E+01
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cprj_in_memory1 2
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cprj_in_memory2 2
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cprj_in_memory3 2
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cprj_in_memory4 2
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cprj_in_memory5 2
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cprj_in_memory6 2
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cprj_in_memory7 2
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cprj_in_memory8 2
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cprj_in_memory9 2
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cprj_in_memory10 0
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cprj_in_memory11 0
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cprj_in_memory12 0
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ecut 3.50000000E+00 Hartree
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- fftalg 312
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fft_count 1
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istwfk 2 3 6 7 4 5 8 9
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ixc -1012
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jdtset 1 2 3 4 5 6 7 8 9 10
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11 12
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kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 5.00000000E-01 0.00000000E+00
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5.00000000E-01 5.00000000E-01 0.00000000E+00
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0.00000000E+00 0.00000000E+00 5.00000000E-01
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5.00000000E-01 0.00000000E+00 5.00000000E-01
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0.00000000E+00 5.00000000E-01 5.00000000E-01
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5.00000000E-01 5.00000000E-01 5.00000000E-01
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kptrlatt 2 0 0 0 2 0 0 0 2
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kptrlen 1.36258484E+01
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P mkmem 8
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natom 2
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nband 4
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ndtset 12
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ngfft 12 15 15
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ngfftdg 18 18 20
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nkpt 8
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nloc_alg1 2
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nloc_alg2 3
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nloc_alg3 4
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nloc_alg4 5
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nloc_alg5 6
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nloc_alg6 7
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nloc_alg7 8
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nloc_alg8 9
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nloc_alg9 10
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nloc_alg10 2
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nloc_alg11 3
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nloc_alg12 4
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nonlop_ylm_count 1
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nstep 5
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nsym 1
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ntypat 2
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occ 2.000000 2.000000 2.000000 2.000000
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pawecutdg 7.00000000E+00 Hartree
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rprim 0.0000000000E+00 4.0000000000E-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 1.0000000000E-01
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spgroup 1
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tolvrs 1.00000000E-12
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typat 1 2
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useylm 1
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wtk 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
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0.12500 0.12500
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xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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1.4357636023E+00 1.2724806829E+00 1.5258507303E+00
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xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.7132000000E+00 2.4046400000E+00 2.8834400000E+00
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xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.4000000000E-01 2.5000000000E-01 2.6000000000E-01
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znucl 13.00000 33.00000
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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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chkinp: Checking input parameters for consistency, jdtset= 10.
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chkinp: Checking input parameters for consistency, jdtset= 11.
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chkinp: Checking input parameters for consistency, jdtset= 12.
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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: 8, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 40, }
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cutoff_energies: {ecut: 3.5, pawecutdg: 7.0, }
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electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
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meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
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...
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 0.0000000 4.2560000 5.3200000 G(1)= -0.1146158 0.0916926 0.1146158
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R(2)= 5.3200000 0.0000000 5.3200000 G(2)= 0.0962773 -0.1146158 0.0916926
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R(3)= 5.3200000 5.3200000 1.0640000 G(3)= 0.0916926 0.1146158 -0.0916926
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Unit cell volume ucvol= 2.4693278E+02 bohr^3
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Angles (23,13,12)= 5.35523176E+01 5.68578887E+01 5.64848383E+01 degrees
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Coarse grid specifications (used for wave-functions):
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 15 15
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ecut(hartree)= 3.500 => boxcut(ratio)= 2.09700
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Fine grid specifications (used for densities):
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 20
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ecut(hartree)= 7.000 => boxcut(ratio)= 2.01527
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--- Pseudopotential description ------------------------------------------------
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- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/alps_gnu_9.3_openmpi/baguetl_cprj_in_memory/tests/Pspdir/Psdj_paw_pw_std/Al.xml
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/alps_gnu_9.3_openmpi/baguetl_cprj_in_memory/tests/Pspdir/Psdj_paw_pw_std/Al.xml
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- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/alps_gnu_9.3_openmpi/baguetl_cprj_in_memory/tests/Pspdir/Psdj_paw_pw_std/Al.xml
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Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 1.90363307
|
|
1 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.46377E-03 BB= 0.60291E-02
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 1.60786206
|
|
mmax= 2001
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 1
|
|
Radial grid used for (t)core density is grid 1
|
|
Radial grid used for Vloc is grid 1
|
|
Radial grid used for pseudo valence density is grid 1
|
|
Mesh size for Vloc has been set to 1771 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
|
|
|
|
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/alps_gnu_9.3_openmpi/baguetl_cprj_in_memory/tests/Pspdir/As.LDA_PW-JTH_sp.xml
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/alps_gnu_9.3_openmpi/baguetl_cprj_in_memory/tests/Pspdir/As.LDA_PW-JTH_sp.xml
|
|
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/alps_gnu_9.3_openmpi/baguetl_cprj_in_memory/tests/Pspdir/As.LDA_PW-JTH_sp.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 2.10391912
|
|
1 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1500 , AA= 0.25579E-03 BB= 0.84411E-02
|
|
Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
|
|
Radius for shape functions = 1.80731519
|
|
mmax= 1500
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 1
|
|
Radial grid used for (t)core density is grid 1
|
|
Radial grid used for Vloc is grid 1
|
|
Radial grid used for pseudo valence density is grid 1
|
|
Mesh size for Vloc has been set to 1335 to avoid numerical noise.
|
|
Compensation charge density is not taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
2.52339172E+02 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 78.125 78.099
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-12, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -8.5589047786389 -8.559E+00 1.250E-02 6.348E-01
|
|
ETOT 2 -8.5412407417442 1.766E-02 6.623E-07 8.445E-02
|
|
ETOT 3 -8.5384937727218 2.747E-03 1.123E-05 3.569E-03
|
|
ETOT 4 -8.5384890750660 4.698E-06 2.495E-07 2.827E-04
|
|
ETOT 5 -8.5384967449071 -7.670E-06 2.975E-08 1.713E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -9.39579813E-04 sigma(3 2)= 1.91143092E-05
|
|
sigma(2 2)= -1.10161599E-03 sigma(3 1)= 4.97675989E-04
|
|
sigma(3 3)= -1.09831920E-03 sigma(2 1)= 4.42745221E-04
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 5 was not enough SCF cycles to converge;
|
|
density residual= 1.713E-05 exceeds tolvrs= 1.000E-12
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 4.2560000, 5.3200000, ]
|
|
- [ 5.3200000, 0.0000000, 5.3200000, ]
|
|
- [ 5.3200000, 5.3200000, 1.0640000, ]
|
|
lattice_lengths: [ 6.81292, 7.52362, 7.59848, ]
|
|
lattice_angles: [ 53.552, 56.858, 56.485, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.4693278E+02
|
|
convergence: {deltae: -7.670E-06, res2: 1.713E-05, residm: 2.975E-08, diffor: null, }
|
|
etotal : -8.53849674E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.56777300E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -9.39579813E-04, 4.42745221E-04, 4.97675989E-04, ]
|
|
- [ 4.42745221E-04, -1.10161599E-03, 1.91143092E-05, ]
|
|
- [ 4.97675989E-04, 1.91143092E-05, -1.09831920E-03, ]
|
|
pressure_GPa: 3.0789E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
- [ 2.4000E-01, 2.5000E-01, 2.6000E-01, As]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -7.96293449E-03, 2.27932178E-02, 2.77733454E-02, ]
|
|
- [ 7.96293449E-03, -2.27932178E-02, -2.77733454E-02, ]
|
|
force_length_stats: {min: 3.68007855E-02, max: 3.68007855E-02, mean: 3.68007855E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 1.90363 0.85073514
|
|
2 2.10392 3.11681977
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = -0.401261178372752
|
|
Compensation charge over fine fft grid = -0.401397347956600
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
0.36086 -0.02248 -0.00005 -0.00005 0.00002 0.00190 0.00275 -0.00024
|
|
-0.02248 49.89621 0.00072 0.00092 -0.00017 -0.05244 -0.07416 0.00767
|
|
-0.00005 0.00072 0.07869 -0.00000 -0.00003 -0.11618 0.00006 0.00045
|
|
-0.00005 0.00092 -0.00000 0.07869 -0.00004 0.00006 -0.11620 0.00051
|
|
0.00002 -0.00017 -0.00003 -0.00004 0.07869 0.00045 0.00051 -0.11637
|
|
0.00190 -0.05244 -0.11618 0.00006 0.00045 35.99927 -0.00798 -0.03027
|
|
0.00275 -0.07416 0.00006 -0.11620 0.00051 -0.00798 35.99679 -0.03756
|
|
-0.00024 0.00767 0.00045 0.00051 -0.11637 -0.03027 -0.03756 36.03296
|
|
Atom # 2
|
|
-0.02211 -0.06785 0.00003 0.00002 -0.00003 0.00012 0.00008 -0.00011
|
|
-0.06785 -1.94332 0.00033 0.00023 -0.00030 0.00127 0.00093 -0.00114
|
|
0.00003 0.00033 -0.08106 0.00000 -0.00000 -0.27026 0.00001 -0.00000
|
|
0.00002 0.00023 0.00000 -0.08106 -0.00001 0.00001 -0.27026 -0.00003
|
|
-0.00003 -0.00030 -0.00000 -0.00001 -0.08102 -0.00000 -0.00003 -0.27013
|
|
0.00012 0.00127 -0.27026 0.00001 -0.00000 -0.98971 0.00005 0.00002
|
|
0.00008 0.00093 0.00001 -0.27026 -0.00003 0.00005 -0.98971 -0.00009
|
|
-0.00011 -0.00114 -0.00000 -0.00003 -0.27013 0.00002 -0.00009 -0.98921
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
1.09935 0.00042 -0.06922 -0.09604 0.01067 0.00016 0.00022 -0.00002
|
|
0.00042 0.00000 0.00000 -0.00008 -0.00010 -0.00000 -0.00000 0.00000
|
|
-0.06922 0.00000 1.06618 -0.03017 -0.12382 -0.00078 0.00006 0.00015
|
|
-0.09604 -0.00008 -0.03017 1.05676 -0.15149 0.00004 -0.00078 0.00018
|
|
0.01067 -0.00010 -0.12382 -0.15149 1.19379 0.00014 0.00018 -0.00096
|
|
0.00016 -0.00000 -0.00078 0.00004 0.00014 0.00000 -0.00000 -0.00000
|
|
0.00022 -0.00000 0.00006 -0.00078 0.00018 -0.00000 0.00000 -0.00000
|
|
-0.00002 0.00000 0.00015 0.00018 -0.00096 -0.00000 -0.00000 0.00000
|
|
Atom # 2
|
|
1.52013 0.00391 0.04354 0.05995 -0.00280 -0.00567 -0.00837 -0.00085
|
|
0.00391 0.00006 -0.00285 -0.00456 0.00023 0.00014 0.00023 -0.00002
|
|
0.04354 -0.00285 2.27812 -0.03255 -0.10573 -0.11645 0.00631 0.00678
|
|
0.05995 -0.00456 -0.03255 2.27859 -0.10880 0.00493 -0.11751 0.00644
|
|
-0.00280 0.00023 -0.10573 -0.10880 2.29596 0.00520 0.00563 -0.12960
|
|
-0.00567 0.00014 -0.11645 0.00493 0.00520 0.00692 -0.00044 -0.00044
|
|
-0.00837 0.00023 0.00631 -0.11751 0.00563 -0.00044 0.00694 -0.00047
|
|
-0.00085 -0.00002 0.00678 0.00644 -0.12960 -0.00044 -0.00047 0.00809
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.712E-09; max= 29.754E-09
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.240000000000 0.250000000000 0.260000000000
|
|
rms dE/dt= 1.6611E-01; max dE/dt= 2.4382E-01; dE/dt below (all hartree)
|
|
1 -0.245709046331 -0.106123727839 -0.109046757560
|
|
2 0.243815218433 0.104659044156 0.107849135670
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.43576360234639 1.27248068286386 1.52585073033675
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00796293449157 0.02279321778414 0.02777334539336
|
|
2 0.00796293449157 -0.02279321778414 -0.02777334539336
|
|
frms,max,avg= 2.1246943E-02 2.7773345E-02 1.688E-05 7.152E-05 1.208E-04 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.40947052062104 1.17207428525043 1.42816272187683
|
|
2 0.40947052062104 -1.17207428525043 -1.42816272187683
|
|
frms,max,avg= 1.0925617E+00 1.4281627E+00 8.682E-04 3.678E-03 6.211E-03 e/A
|
|
length scales= 10.640000000000 10.640000000000 10.640000000000 bohr
|
|
= 5.630445499398 5.630445499398 5.630445499398 angstroms
|
|
prteigrs : about to open file t72o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.15678 Average Vxc (hartree)= -0.37108
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.35004 0.12253 0.15050 0.15678
|
|
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 : 3.55549708504021E+00
|
|
hartree : 7.71414531268234E-01
|
|
xc : -7.58078452380065E+00
|
|
Ewald energy : -9.02427477561960E+00
|
|
psp_core : 1.02189418686274E+00
|
|
local_psp : -1.65757317644475E+00
|
|
spherical_terms : 4.37885520574543E+00
|
|
total_energy : -8.53497146694838E+00
|
|
total_energy_eV : -2.32248384821280E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 1, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -3.46108630046528E-01
|
|
Ewald energy : -9.02427477561960E+00
|
|
psp_core : 1.02189418686274E+00
|
|
xc_dc : -4.32299131594975E+00
|
|
spherical_terms : 4.13298378984602E+00
|
|
total_energy_dc : -8.53849674490712E+00
|
|
total_energy_dc_eV : -2.32344312513028E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -9.39579813E-04 sigma(3 2)= 1.91143092E-05
|
|
sigma(2 2)= -1.10161599E-03 sigma(3 1)= 4.97675989E-04
|
|
sigma(3 3)= -1.09831920E-03 sigma(2 1)= 4.42745221E-04
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 3.0789E+01 GPa]
|
|
- sigma(1 1)= -2.76433878E+01 sigma(3 2)= 5.62362297E-01
|
|
- sigma(2 2)= -3.24106558E+01 sigma(3 1)= 1.46421306E+01
|
|
- sigma(3 3)= -3.23136611E+01 sigma(2 1)= 1.30260119E+01
|
|
|
|
--- NONLOP YLM COUNTERS -----------------------------------------------------
|
|
Number of Calls in nonlop_ylm : NC = 2
|
|
total Number of Bands : NB = 32
|
|
| total count (TC) | TC/NC | TC/NC/NB
|
|
-----------------------------------------------------------------------------
|
|
opernla_ylm | 576 | 288 | 9.0
|
|
opernla_ylm_mv(dgemv)| 1992 | 996 | 31.1
|
|
opernlb_ylm_mv(dgemv)| 1608 | 804 | 25.1
|
|
-----------------------------------------------------------------------------
|
|
|
|
--- FFT COUNTERS ------------------------------------------------------------
|
|
total Number of Bands : NB = 32
|
|
| total count (TC) | TC/NB
|
|
-----------------------------------------------------------------------------
|
|
fourdp | 45 |
|
|
fourwf | 2216 | 69.2
|
|
-----------------------------------------------------------------------------
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 40, }
|
|
cutoff_energies: {ecut: 3.5, pawecutdg: 7.0, }
|
|
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 4.2560000 5.3200000 G(1)= -0.1146158 0.0916926 0.1146158
|
|
R(2)= 5.3200000 0.0000000 5.3200000 G(2)= 0.0962773 -0.1146158 0.0916926
|
|
R(3)= 5.3200000 5.3200000 1.0640000 G(3)= 0.0916926 0.1146158 -0.0916926
|
|
Unit cell volume ucvol= 2.4693278E+02 bohr^3
|
|
Angles (23,13,12)= 5.35523176E+01 5.68578887E+01 5.64848383E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 15 15
|
|
ecut(hartree)= 3.500 => boxcut(ratio)= 2.09700
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 20
|
|
ecut(hartree)= 7.000 => boxcut(ratio)= 2.01527
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 78.125 78.099
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-12, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -8.5589047786389 -8.559E+00 1.250E-02 6.348E-01
|
|
ETOT 2 -8.5412407417441 1.766E-02 6.623E-07 8.445E-02
|
|
ETOT 3 -8.5384937727217 2.747E-03 1.123E-05 3.569E-03
|
|
ETOT 4 -8.5384890750661 4.698E-06 2.495E-07 2.827E-04
|
|
ETOT 5 -8.5384967449071 -7.670E-06 2.975E-08 1.713E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -9.39579813E-04 sigma(3 2)= 1.91143092E-05
|
|
sigma(2 2)= -1.10161599E-03 sigma(3 1)= 4.97675989E-04
|
|
sigma(3 3)= -1.09831920E-03 sigma(2 1)= 4.42745221E-04
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 5 was not enough SCF cycles to converge;
|
|
density residual= 1.713E-05 exceeds tolvrs= 1.000E-12
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 4.2560000, 5.3200000, ]
|
|
- [ 5.3200000, 0.0000000, 5.3200000, ]
|
|
- [ 5.3200000, 5.3200000, 1.0640000, ]
|
|
lattice_lengths: [ 6.81292, 7.52362, 7.59848, ]
|
|
lattice_angles: [ 53.552, 56.858, 56.485, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.4693278E+02
|
|
convergence: {deltae: -7.670E-06, res2: 1.713E-05, residm: 2.975E-08, diffor: null, }
|
|
etotal : -8.53849674E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.56777300E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -9.39579813E-04, 4.42745221E-04, 4.97675989E-04, ]
|
|
- [ 4.42745221E-04, -1.10161599E-03, 1.91143092E-05, ]
|
|
- [ 4.97675989E-04, 1.91143092E-05, -1.09831920E-03, ]
|
|
pressure_GPa: 3.0789E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
- [ 2.4000E-01, 2.5000E-01, 2.6000E-01, As]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -7.96293449E-03, 2.27932178E-02, 2.77733454E-02, ]
|
|
- [ 7.96293449E-03, -2.27932178E-02, -2.77733454E-02, ]
|
|
force_length_stats: {min: 3.68007855E-02, max: 3.68007855E-02, mean: 3.68007855E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 1.90363 0.85073514
|
|
2 2.10392 3.11681977
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = -0.401261178374524
|
|
Compensation charge over fine fft grid = -0.401397347955907
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
0.36086 -0.02248 -0.00005 -0.00005 0.00002 0.00190 0.00275 -0.00024
|
|
-0.02248 49.89621 0.00072 0.00092 -0.00017 -0.05244 -0.07416 0.00767
|
|
-0.00005 0.00072 0.07869 -0.00000 -0.00003 -0.11618 0.00006 0.00045
|
|
-0.00005 0.00092 -0.00000 0.07869 -0.00004 0.00006 -0.11620 0.00051
|
|
0.00002 -0.00017 -0.00003 -0.00004 0.07869 0.00045 0.00051 -0.11637
|
|
0.00190 -0.05244 -0.11618 0.00006 0.00045 35.99927 -0.00798 -0.03027
|
|
0.00275 -0.07416 0.00006 -0.11620 0.00051 -0.00798 35.99679 -0.03756
|
|
-0.00024 0.00767 0.00045 0.00051 -0.11637 -0.03027 -0.03756 36.03296
|
|
Atom # 2
|
|
-0.02211 -0.06785 0.00003 0.00002 -0.00003 0.00012 0.00008 -0.00011
|
|
-0.06785 -1.94332 0.00033 0.00023 -0.00030 0.00127 0.00093 -0.00114
|
|
0.00003 0.00033 -0.08106 0.00000 -0.00000 -0.27026 0.00001 -0.00000
|
|
0.00002 0.00023 0.00000 -0.08106 -0.00001 0.00001 -0.27026 -0.00003
|
|
-0.00003 -0.00030 -0.00000 -0.00001 -0.08102 -0.00000 -0.00003 -0.27013
|
|
0.00012 0.00127 -0.27026 0.00001 -0.00000 -0.98971 0.00005 0.00002
|
|
0.00008 0.00093 0.00001 -0.27026 -0.00003 0.00005 -0.98971 -0.00009
|
|
-0.00011 -0.00114 -0.00000 -0.00003 -0.27013 0.00002 -0.00009 -0.98921
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
1.09935 0.00042 -0.06922 -0.09604 0.01067 0.00016 0.00022 -0.00002
|
|
0.00042 0.00000 0.00000 -0.00008 -0.00010 -0.00000 -0.00000 0.00000
|
|
-0.06922 0.00000 1.06618 -0.03017 -0.12382 -0.00078 0.00006 0.00015
|
|
-0.09604 -0.00008 -0.03017 1.05676 -0.15149 0.00004 -0.00078 0.00018
|
|
0.01067 -0.00010 -0.12382 -0.15149 1.19379 0.00014 0.00018 -0.00096
|
|
0.00016 -0.00000 -0.00078 0.00004 0.00014 0.00000 -0.00000 -0.00000
|
|
0.00022 -0.00000 0.00006 -0.00078 0.00018 -0.00000 0.00000 -0.00000
|
|
-0.00002 0.00000 0.00015 0.00018 -0.00096 -0.00000 -0.00000 0.00000
|
|
Atom # 2
|
|
1.52013 0.00391 0.04354 0.05995 -0.00280 -0.00567 -0.00837 -0.00085
|
|
0.00391 0.00006 -0.00285 -0.00456 0.00023 0.00014 0.00023 -0.00002
|
|
0.04354 -0.00285 2.27812 -0.03255 -0.10573 -0.11645 0.00631 0.00678
|
|
0.05995 -0.00456 -0.03255 2.27859 -0.10880 0.00493 -0.11751 0.00644
|
|
-0.00280 0.00023 -0.10573 -0.10880 2.29596 0.00520 0.00563 -0.12960
|
|
-0.00567 0.00014 -0.11645 0.00493 0.00520 0.00692 -0.00044 -0.00044
|
|
-0.00837 0.00023 0.00631 -0.11751 0.00563 -0.00044 0.00694 -0.00047
|
|
-0.00085 -0.00002 0.00678 0.00644 -0.12960 -0.00044 -0.00047 0.00809
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.712E-09; max= 29.754E-09
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.240000000000 0.250000000000 0.260000000000
|
|
rms dE/dt= 1.6611E-01; max dE/dt= 2.4382E-01; dE/dt below (all hartree)
|
|
1 -0.245709046328 -0.106123727837 -0.109046757559
|
|
2 0.243815218429 0.104659044153 0.107849135667
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.43576360234639 1.27248068286386 1.52585073033675
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00796293449158 0.02279321778387 0.02777334539291
|
|
2 0.00796293449158 -0.02279321778387 -0.02777334539291
|
|
frms,max,avg= 2.1246943E-02 2.7773345E-02 1.688E-05 7.152E-05 1.208E-04 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.40947052062170 1.17207428523647 1.42816272185347
|
|
2 0.40947052062170 -1.17207428523647 -1.42816272185347
|
|
frms,max,avg= 1.0925617E+00 1.4281627E+00 8.682E-04 3.678E-03 6.211E-03 e/A
|
|
length scales= 10.640000000000 10.640000000000 10.640000000000 bohr
|
|
= 5.630445499398 5.630445499398 5.630445499398 angstroms
|
|
prteigrs : about to open file t72o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.15678 Average Vxc (hartree)= -0.37108
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.35004 0.12253 0.15050 0.15678
|
|
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 : 3.55549708503966E+00
|
|
hartree : 7.71414531268934E-01
|
|
xc : -7.58078452380270E+00
|
|
Ewald energy : -9.02427477561960E+00
|
|
psp_core : 1.02189418686274E+00
|
|
local_psp : -1.65757317644507E+00
|
|
spherical_terms : 4.37885520574083E+00
|
|
total_energy : -8.53497146695520E+00
|
|
total_energy_eV : -2.32248384821465E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 2, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -3.46108630049606E-01
|
|
Ewald energy : -9.02427477561960E+00
|
|
psp_core : 1.02189418686274E+00
|
|
xc_dc : -4.32299131595054E+00
|
|
spherical_terms : 4.13298378984995E+00
|
|
total_energy_dc : -8.53849674490705E+00
|
|
total_energy_dc_eV : -2.32344312513026E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -9.39579813E-04 sigma(3 2)= 1.91143092E-05
|
|
sigma(2 2)= -1.10161599E-03 sigma(3 1)= 4.97675989E-04
|
|
sigma(3 3)= -1.09831920E-03 sigma(2 1)= 4.42745221E-04
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 3.0789E+01 GPa]
|
|
- sigma(1 1)= -2.76433878E+01 sigma(3 2)= 5.62362297E-01
|
|
- sigma(2 2)= -3.24106558E+01 sigma(3 1)= 1.46421306E+01
|
|
- sigma(3 3)= -3.23136611E+01 sigma(2 1)= 1.30260119E+01
|
|
|
|
--- NONLOP YLM COUNTERS -----------------------------------------------------
|
|
Number of Calls in nonlop_ylm : NC = 2
|
|
total Number of Bands : NB = 32
|
|
| total count (TC) | TC/NC | TC/NC/NB
|
|
-----------------------------------------------------------------------------
|
|
opernla_ylm | 576 | 288 | 9.0
|
|
opernla_ylm_mv | 1992 | 996 | 31.1
|
|
opernlb_ylm_mv | 1608 | 804 | 25.1
|
|
-----------------------------------------------------------------------------
|
|
|
|
--- FFT COUNTERS ------------------------------------------------------------
|
|
total Number of Bands : NB = 32
|
|
| total count (TC) | TC/NB
|
|
-----------------------------------------------------------------------------
|
|
fourdp | 45 |
|
|
fourwf | 2216 | 69.2
|
|
-----------------------------------------------------------------------------
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 40, }
|
|
cutoff_energies: {ecut: 3.5, pawecutdg: 7.0, }
|
|
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 4.2560000 5.3200000 G(1)= -0.1146158 0.0916926 0.1146158
|
|
R(2)= 5.3200000 0.0000000 5.3200000 G(2)= 0.0962773 -0.1146158 0.0916926
|
|
R(3)= 5.3200000 5.3200000 1.0640000 G(3)= 0.0916926 0.1146158 -0.0916926
|
|
Unit cell volume ucvol= 2.4693278E+02 bohr^3
|
|
Angles (23,13,12)= 5.35523176E+01 5.68578887E+01 5.64848383E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 15 15
|
|
ecut(hartree)= 3.500 => boxcut(ratio)= 2.09700
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 20
|
|
ecut(hartree)= 7.000 => boxcut(ratio)= 2.01527
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 78.125 78.099
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-12, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -8.5589047786389 -8.559E+00 1.250E-02 6.348E-01
|
|
ETOT 2 -8.5412407417438 1.766E-02 6.623E-07 8.445E-02
|
|
ETOT 3 -8.5384937727218 2.747E-03 1.123E-05 3.569E-03
|
|
ETOT 4 -8.5384890750659 4.698E-06 2.495E-07 2.827E-04
|
|
ETOT 5 -8.5384967449071 -7.670E-06 2.975E-08 1.713E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -9.39579813E-04 sigma(3 2)= 1.91143092E-05
|
|
sigma(2 2)= -1.10161599E-03 sigma(3 1)= 4.97675989E-04
|
|
sigma(3 3)= -1.09831920E-03 sigma(2 1)= 4.42745221E-04
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 5 was not enough SCF cycles to converge;
|
|
density residual= 1.713E-05 exceeds tolvrs= 1.000E-12
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 3, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 4.2560000, 5.3200000, ]
|
|
- [ 5.3200000, 0.0000000, 5.3200000, ]
|
|
- [ 5.3200000, 5.3200000, 1.0640000, ]
|
|
lattice_lengths: [ 6.81292, 7.52362, 7.59848, ]
|
|
lattice_angles: [ 53.552, 56.858, 56.485, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.4693278E+02
|
|
convergence: {deltae: -7.670E-06, res2: 1.713E-05, residm: 2.975E-08, diffor: null, }
|
|
etotal : -8.53849674E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.56777300E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -9.39579813E-04, 4.42745221E-04, 4.97675989E-04, ]
|
|
- [ 4.42745221E-04, -1.10161599E-03, 1.91143092E-05, ]
|
|
- [ 4.97675989E-04, 1.91143092E-05, -1.09831920E-03, ]
|
|
pressure_GPa: 3.0789E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
- [ 2.4000E-01, 2.5000E-01, 2.6000E-01, As]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -7.96293449E-03, 2.27932178E-02, 2.77733454E-02, ]
|
|
- [ 7.96293449E-03, -2.27932178E-02, -2.77733454E-02, ]
|
|
force_length_stats: {min: 3.68007855E-02, max: 3.68007855E-02, mean: 3.68007855E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 1.90363 0.85073514
|
|
2 2.10392 3.11681977
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = -0.401261178374360
|
|
Compensation charge over fine fft grid = -0.401397347957100
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
0.36086 -0.02248 -0.00005 -0.00005 0.00002 0.00190 0.00275 -0.00024
|
|
-0.02248 49.89621 0.00072 0.00092 -0.00017 -0.05244 -0.07416 0.00767
|
|
-0.00005 0.00072 0.07869 -0.00000 -0.00003 -0.11618 0.00006 0.00045
|
|
-0.00005 0.00092 -0.00000 0.07869 -0.00004 0.00006 -0.11620 0.00051
|
|
0.00002 -0.00017 -0.00003 -0.00004 0.07869 0.00045 0.00051 -0.11637
|
|
0.00190 -0.05244 -0.11618 0.00006 0.00045 35.99927 -0.00798 -0.03027
|
|
0.00275 -0.07416 0.00006 -0.11620 0.00051 -0.00798 35.99679 -0.03756
|
|
-0.00024 0.00767 0.00045 0.00051 -0.11637 -0.03027 -0.03756 36.03296
|
|
Atom # 2
|
|
-0.02211 -0.06785 0.00003 0.00002 -0.00003 0.00012 0.00008 -0.00011
|
|
-0.06785 -1.94332 0.00033 0.00023 -0.00030 0.00127 0.00093 -0.00114
|
|
0.00003 0.00033 -0.08106 0.00000 -0.00000 -0.27026 0.00001 -0.00000
|
|
0.00002 0.00023 0.00000 -0.08106 -0.00001 0.00001 -0.27026 -0.00003
|
|
-0.00003 -0.00030 -0.00000 -0.00001 -0.08102 -0.00000 -0.00003 -0.27013
|
|
0.00012 0.00127 -0.27026 0.00001 -0.00000 -0.98971 0.00005 0.00002
|
|
0.00008 0.00093 0.00001 -0.27026 -0.00003 0.00005 -0.98971 -0.00009
|
|
-0.00011 -0.00114 -0.00000 -0.00003 -0.27013 0.00002 -0.00009 -0.98921
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
1.09935 0.00042 -0.06922 -0.09604 0.01067 0.00016 0.00022 -0.00002
|
|
0.00042 0.00000 0.00000 -0.00008 -0.00010 -0.00000 -0.00000 0.00000
|
|
-0.06922 0.00000 1.06618 -0.03017 -0.12382 -0.00078 0.00006 0.00015
|
|
-0.09604 -0.00008 -0.03017 1.05676 -0.15149 0.00004 -0.00078 0.00018
|
|
0.01067 -0.00010 -0.12382 -0.15149 1.19379 0.00014 0.00018 -0.00096
|
|
0.00016 -0.00000 -0.00078 0.00004 0.00014 0.00000 -0.00000 -0.00000
|
|
0.00022 -0.00000 0.00006 -0.00078 0.00018 -0.00000 0.00000 -0.00000
|
|
-0.00002 0.00000 0.00015 0.00018 -0.00096 -0.00000 -0.00000 0.00000
|
|
Atom # 2
|
|
1.52013 0.00391 0.04354 0.05995 -0.00280 -0.00567 -0.00837 -0.00085
|
|
0.00391 0.00006 -0.00285 -0.00456 0.00023 0.00014 0.00023 -0.00002
|
|
0.04354 -0.00285 2.27812 -0.03255 -0.10573 -0.11645 0.00631 0.00678
|
|
0.05995 -0.00456 -0.03255 2.27859 -0.10880 0.00493 -0.11751 0.00644
|
|
-0.00280 0.00023 -0.10573 -0.10880 2.29596 0.00520 0.00563 -0.12960
|
|
-0.00567 0.00014 -0.11645 0.00493 0.00520 0.00692 -0.00044 -0.00044
|
|
-0.00837 0.00023 0.00631 -0.11751 0.00563 -0.00044 0.00694 -0.00047
|
|
-0.00085 -0.00002 0.00678 0.00644 -0.12960 -0.00044 -0.00047 0.00809
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.712E-09; max= 29.754E-09
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.240000000000 0.250000000000 0.260000000000
|
|
rms dE/dt= 1.6611E-01; max dE/dt= 2.4382E-01; dE/dt below (all hartree)
|
|
1 -0.245709046337 -0.106123727842 -0.109046757563
|
|
2 0.243815218438 0.104659044159 0.107849135672
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.43576360234639 1.27248068286386 1.52585073033675
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00796293449166 0.02279321778462 0.02777334539400
|
|
2 0.00796293449166 -0.02279321778462 -0.02777334539400
|
|
frms,max,avg= 2.1246943E-02 2.7773345E-02 1.688E-05 7.152E-05 1.208E-04 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.40947052062550 1.17207428527492 1.42816272190953
|
|
2 0.40947052062550 -1.17207428527492 -1.42816272190953
|
|
frms,max,avg= 1.0925617E+00 1.4281627E+00 8.682E-04 3.678E-03 6.211E-03 e/A
|
|
length scales= 10.640000000000 10.640000000000 10.640000000000 bohr
|
|
= 5.630445499398 5.630445499398 5.630445499398 angstroms
|
|
prteigrs : about to open file t72o_DS3_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.15678 Average Vxc (hartree)= -0.37108
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.35004 0.12253 0.15050 0.15678
|
|
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 : 3.55549708504142E+00
|
|
hartree : 7.71414531267682E-01
|
|
xc : -7.58078452380217E+00
|
|
Ewald energy : -9.02427477561960E+00
|
|
psp_core : 1.02189418686274E+00
|
|
local_psp : -1.65757317644386E+00
|
|
spherical_terms : 4.37885520574102E+00
|
|
total_energy : -8.53497146695277E+00
|
|
total_energy_eV : -2.32248384821399E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 3, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -3.46108630038704E-01
|
|
Ewald energy : -9.02427477561960E+00
|
|
psp_core : 1.02189418686274E+00
|
|
xc_dc : -4.32299131594941E+00
|
|
spherical_terms : 4.13298378983788E+00
|
|
total_energy_dc : -8.53849674490709E+00
|
|
total_energy_dc_eV : -2.32344312513027E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -9.39579813E-04 sigma(3 2)= 1.91143092E-05
|
|
sigma(2 2)= -1.10161599E-03 sigma(3 1)= 4.97675989E-04
|
|
sigma(3 3)= -1.09831920E-03 sigma(2 1)= 4.42745221E-04
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 3.0789E+01 GPa]
|
|
- sigma(1 1)= -2.76433878E+01 sigma(3 2)= 5.62362297E-01
|
|
- sigma(2 2)= -3.24106558E+01 sigma(3 1)= 1.46421306E+01
|
|
- sigma(3 3)= -3.23136611E+01 sigma(2 1)= 1.30260119E+01
|
|
|
|
--- NONLOP YLM COUNTERS -----------------------------------------------------
|
|
Number of Calls in nonlop_ylm : NC = 2
|
|
total Number of Bands : NB = 32
|
|
| total count (TC) | TC/NC | TC/NC/NB
|
|
-----------------------------------------------------------------------------
|
|
opernla_ylm | 2568 | 1284 | 40.1
|
|
opernlb_ylm | 1608 | 804 | 25.1
|
|
-----------------------------------------------------------------------------
|
|
|
|
--- FFT COUNTERS ------------------------------------------------------------
|
|
total Number of Bands : NB = 32
|
|
| total count (TC) | TC/NB
|
|
-----------------------------------------------------------------------------
|
|
fourdp | 45 |
|
|
fourwf | 2216 | 69.2
|
|
-----------------------------------------------------------------------------
|
|
|
|
================================================================================
|
|
== DATASET 4 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 4, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 40, }
|
|
cutoff_energies: {ecut: 3.5, pawecutdg: 7.0, }
|
|
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 4.2560000 5.3200000 G(1)= -0.1146158 0.0916926 0.1146158
|
|
R(2)= 5.3200000 0.0000000 5.3200000 G(2)= 0.0962773 -0.1146158 0.0916926
|
|
R(3)= 5.3200000 5.3200000 1.0640000 G(3)= 0.0916926 0.1146158 -0.0916926
|
|
Unit cell volume ucvol= 2.4693278E+02 bohr^3
|
|
Angles (23,13,12)= 5.35523176E+01 5.68578887E+01 5.64848383E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 15 15
|
|
ecut(hartree)= 3.500 => boxcut(ratio)= 2.09700
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 20
|
|
ecut(hartree)= 7.000 => boxcut(ratio)= 2.01527
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 78.125 78.099
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-12, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -8.5589047786389 -8.559E+00 1.250E-02 6.348E-01
|
|
ETOT 2 -8.5412407417440 1.766E-02 6.623E-07 8.445E-02
|
|
ETOT 3 -8.5384937727217 2.747E-03 1.123E-05 3.569E-03
|
|
ETOT 4 -8.5384890750661 4.698E-06 2.495E-07 2.827E-04
|
|
ETOT 5 -8.5384967449071 -7.670E-06 2.975E-08 1.713E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -9.39579813E-04 sigma(3 2)= 1.91143092E-05
|
|
sigma(2 2)= -1.10161599E-03 sigma(3 1)= 4.97675989E-04
|
|
sigma(3 3)= -1.09831920E-03 sigma(2 1)= 4.42745221E-04
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 5 was not enough SCF cycles to converge;
|
|
density residual= 1.713E-05 exceeds tolvrs= 1.000E-12
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 4, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 4.2560000, 5.3200000, ]
|
|
- [ 5.3200000, 0.0000000, 5.3200000, ]
|
|
- [ 5.3200000, 5.3200000, 1.0640000, ]
|
|
lattice_lengths: [ 6.81292, 7.52362, 7.59848, ]
|
|
lattice_angles: [ 53.552, 56.858, 56.485, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.4693278E+02
|
|
convergence: {deltae: -7.670E-06, res2: 1.713E-05, residm: 2.975E-08, diffor: null, }
|
|
etotal : -8.53849674E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.56777300E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -9.39579813E-04, 4.42745221E-04, 4.97675989E-04, ]
|
|
- [ 4.42745221E-04, -1.10161599E-03, 1.91143092E-05, ]
|
|
- [ 4.97675989E-04, 1.91143092E-05, -1.09831920E-03, ]
|
|
pressure_GPa: 3.0789E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
- [ 2.4000E-01, 2.5000E-01, 2.6000E-01, As]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -7.96293449E-03, 2.27932178E-02, 2.77733454E-02, ]
|
|
- [ 7.96293449E-03, -2.27932178E-02, -2.77733454E-02, ]
|
|
force_length_stats: {min: 3.68007855E-02, max: 3.68007855E-02, mean: 3.68007855E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 1.90363 0.85073514
|
|
2 2.10392 3.11681977
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = -0.401261178374981
|
|
Compensation charge over fine fft grid = -0.401397347956279
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
0.36086 -0.02248 -0.00005 -0.00005 0.00002 0.00190 0.00275 -0.00024
|
|
-0.02248 49.89621 0.00072 0.00092 -0.00017 -0.05244 -0.07416 0.00767
|
|
-0.00005 0.00072 0.07869 -0.00000 -0.00003 -0.11618 0.00006 0.00045
|
|
-0.00005 0.00092 -0.00000 0.07869 -0.00004 0.00006 -0.11620 0.00051
|
|
0.00002 -0.00017 -0.00003 -0.00004 0.07869 0.00045 0.00051 -0.11637
|
|
0.00190 -0.05244 -0.11618 0.00006 0.00045 35.99927 -0.00798 -0.03027
|
|
0.00275 -0.07416 0.00006 -0.11620 0.00051 -0.00798 35.99679 -0.03756
|
|
-0.00024 0.00767 0.00045 0.00051 -0.11637 -0.03027 -0.03756 36.03296
|
|
Atom # 2
|
|
-0.02211 -0.06785 0.00003 0.00002 -0.00003 0.00012 0.00008 -0.00011
|
|
-0.06785 -1.94332 0.00033 0.00023 -0.00030 0.00127 0.00093 -0.00114
|
|
0.00003 0.00033 -0.08106 0.00000 -0.00000 -0.27026 0.00001 -0.00000
|
|
0.00002 0.00023 0.00000 -0.08106 -0.00001 0.00001 -0.27026 -0.00003
|
|
-0.00003 -0.00030 -0.00000 -0.00001 -0.08102 -0.00000 -0.00003 -0.27013
|
|
0.00012 0.00127 -0.27026 0.00001 -0.00000 -0.98971 0.00005 0.00002
|
|
0.00008 0.00093 0.00001 -0.27026 -0.00003 0.00005 -0.98971 -0.00009
|
|
-0.00011 -0.00114 -0.00000 -0.00003 -0.27013 0.00002 -0.00009 -0.98921
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
1.09935 0.00042 -0.06922 -0.09604 0.01067 0.00016 0.00022 -0.00002
|
|
0.00042 0.00000 0.00000 -0.00008 -0.00010 -0.00000 -0.00000 0.00000
|
|
-0.06922 0.00000 1.06618 -0.03017 -0.12382 -0.00078 0.00006 0.00015
|
|
-0.09604 -0.00008 -0.03017 1.05676 -0.15149 0.00004 -0.00078 0.00018
|
|
0.01067 -0.00010 -0.12382 -0.15149 1.19379 0.00014 0.00018 -0.00096
|
|
0.00016 -0.00000 -0.00078 0.00004 0.00014 0.00000 -0.00000 -0.00000
|
|
0.00022 -0.00000 0.00006 -0.00078 0.00018 -0.00000 0.00000 -0.00000
|
|
-0.00002 0.00000 0.00015 0.00018 -0.00096 -0.00000 -0.00000 0.00000
|
|
Atom # 2
|
|
1.52013 0.00391 0.04354 0.05995 -0.00280 -0.00567 -0.00837 -0.00085
|
|
0.00391 0.00006 -0.00285 -0.00456 0.00023 0.00014 0.00023 -0.00002
|
|
0.04354 -0.00285 2.27812 -0.03255 -0.10573 -0.11645 0.00631 0.00678
|
|
0.05995 -0.00456 -0.03255 2.27859 -0.10880 0.00493 -0.11751 0.00644
|
|
-0.00280 0.00023 -0.10573 -0.10880 2.29596 0.00520 0.00563 -0.12960
|
|
-0.00567 0.00014 -0.11645 0.00493 0.00520 0.00692 -0.00044 -0.00044
|
|
-0.00837 0.00023 0.00631 -0.11751 0.00563 -0.00044 0.00694 -0.00047
|
|
-0.00085 -0.00002 0.00678 0.00644 -0.12960 -0.00044 -0.00047 0.00809
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.712E-09; max= 29.754E-09
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.240000000000 0.250000000000 0.260000000000
|
|
rms dE/dt= 1.6611E-01; max dE/dt= 2.4382E-01; dE/dt below (all hartree)
|
|
1 -0.245709046331 -0.106123727839 -0.109046757560
|
|
2 0.243815218431 0.104659044155 0.107849135669
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.43576360234639 1.27248068286386 1.52585073033675
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00796293449158 0.02279321778409 0.02777334539325
|
|
2 0.00796293449158 -0.02279321778409 -0.02777334539325
|
|
frms,max,avg= 2.1246943E-02 2.7773345E-02 1.688E-05 7.152E-05 1.208E-04 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.40947052062152 1.17207428524756 1.42816272187101
|
|
2 0.40947052062152 -1.17207428524756 -1.42816272187101
|
|
frms,max,avg= 1.0925617E+00 1.4281627E+00 8.682E-04 3.678E-03 6.211E-03 e/A
|
|
length scales= 10.640000000000 10.640000000000 10.640000000000 bohr
|
|
= 5.630445499398 5.630445499398 5.630445499398 angstroms
|
|
prteigrs : about to open file t72o_DS4_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.15678 Average Vxc (hartree)= -0.37108
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.35004 0.12253 0.15050 0.15678
|
|
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 : 3.55549708504011E+00
|
|
hartree : 7.71414531268676E-01
|
|
xc : -7.58078452380310E+00
|
|
Ewald energy : -9.02427477561960E+00
|
|
psp_core : 1.02189418686274E+00
|
|
local_psp : -1.65757317644299E+00
|
|
spherical_terms : 4.37885520573753E+00
|
|
total_energy : -8.53497146695663E+00
|
|
total_energy_eV : -2.32248384821504E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 4, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -3.46108630045667E-01
|
|
Ewald energy : -9.02427477561960E+00
|
|
psp_core : 1.02189418686274E+00
|
|
xc_dc : -4.32299131595031E+00
|
|
spherical_terms : 4.13298378984570E+00
|
|
total_energy_dc : -8.53849674490714E+00
|
|
total_energy_dc_eV : -2.32344312513029E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -9.39579813E-04 sigma(3 2)= 1.91143092E-05
|
|
sigma(2 2)= -1.10161599E-03 sigma(3 1)= 4.97675989E-04
|
|
sigma(3 3)= -1.09831920E-03 sigma(2 1)= 4.42745221E-04
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 3.0789E+01 GPa]
|
|
- sigma(1 1)= -2.76433878E+01 sigma(3 2)= 5.62362297E-01
|
|
- sigma(2 2)= -3.24106558E+01 sigma(3 1)= 1.46421306E+01
|
|
- sigma(3 3)= -3.23136611E+01 sigma(2 1)= 1.30260119E+01
|
|
|
|
--- NONLOP YLM COUNTERS -----------------------------------------------------
|
|
Number of Calls in nonlop_ylm : NC = 2
|
|
total Number of Bands : NB = 32
|
|
| total count (TC) | TC/NC | TC/NC/NB
|
|
-----------------------------------------------------------------------------
|
|
opernla_ylm | 576 | 288 | 9.0
|
|
opernla_ylm_mv(dgemv)| 1992 | 996 | 31.1
|
|
opernlb_ylm_mv | 1608 | 804 | 25.1
|
|
-----------------------------------------------------------------------------
|
|
|
|
--- FFT COUNTERS ------------------------------------------------------------
|
|
total Number of Bands : NB = 32
|
|
| total count (TC) | TC/NB
|
|
-----------------------------------------------------------------------------
|
|
fourdp | 45 |
|
|
fourwf | 2216 | 69.2
|
|
-----------------------------------------------------------------------------
|
|
|
|
================================================================================
|
|
== DATASET 5 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 5, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 40, }
|
|
cutoff_energies: {ecut: 3.5, pawecutdg: 7.0, }
|
|
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 4.2560000 5.3200000 G(1)= -0.1146158 0.0916926 0.1146158
|
|
R(2)= 5.3200000 0.0000000 5.3200000 G(2)= 0.0962773 -0.1146158 0.0916926
|
|
R(3)= 5.3200000 5.3200000 1.0640000 G(3)= 0.0916926 0.1146158 -0.0916926
|
|
Unit cell volume ucvol= 2.4693278E+02 bohr^3
|
|
Angles (23,13,12)= 5.35523176E+01 5.68578887E+01 5.64848383E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 15 15
|
|
ecut(hartree)= 3.500 => boxcut(ratio)= 2.09700
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 20
|
|
ecut(hartree)= 7.000 => boxcut(ratio)= 2.01527
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 78.125 78.099
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 5, }
|
|
solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-12, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -8.5589047786389 -8.559E+00 1.250E-02 6.348E-01
|
|
ETOT 2 -8.5412407417440 1.766E-02 6.623E-07 8.445E-02
|
|
ETOT 3 -8.5384937727216 2.747E-03 1.123E-05 3.569E-03
|
|
ETOT 4 -8.5384890750660 4.698E-06 2.495E-07 2.827E-04
|
|
ETOT 5 -8.5384967449069 -7.670E-06 2.975E-08 1.713E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -9.39579813E-04 sigma(3 2)= 1.91143092E-05
|
|
sigma(2 2)= -1.10161599E-03 sigma(3 1)= 4.97675989E-04
|
|
sigma(3 3)= -1.09831920E-03 sigma(2 1)= 4.42745221E-04
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 5 was not enough SCF cycles to converge;
|
|
density residual= 1.713E-05 exceeds tolvrs= 1.000E-12
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 5, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 4.2560000, 5.3200000, ]
|
|
- [ 5.3200000, 0.0000000, 5.3200000, ]
|
|
- [ 5.3200000, 5.3200000, 1.0640000, ]
|
|
lattice_lengths: [ 6.81292, 7.52362, 7.59848, ]
|
|
lattice_angles: [ 53.552, 56.858, 56.485, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.4693278E+02
|
|
convergence: {deltae: -7.670E-06, res2: 1.713E-05, residm: 2.975E-08, diffor: null, }
|
|
etotal : -8.53849674E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.56777300E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -9.39579813E-04, 4.42745221E-04, 4.97675989E-04, ]
|
|
- [ 4.42745221E-04, -1.10161599E-03, 1.91143092E-05, ]
|
|
- [ 4.97675989E-04, 1.91143092E-05, -1.09831920E-03, ]
|
|
pressure_GPa: 3.0789E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
- [ 2.4000E-01, 2.5000E-01, 2.6000E-01, As]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -7.96293449E-03, 2.27932178E-02, 2.77733454E-02, ]
|
|
- [ 7.96293449E-03, -2.27932178E-02, -2.77733454E-02, ]
|
|
force_length_stats: {min: 3.68007855E-02, max: 3.68007855E-02, mean: 3.68007855E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 1.90363 0.85073514
|
|
2 2.10392 3.11681977
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = -0.401261178373739
|
|
Compensation charge over fine fft grid = -0.401397347956140
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
0.36086 -0.02248 -0.00005 -0.00005 0.00002 0.00190 0.00275 -0.00024
|
|
-0.02248 49.89621 0.00072 0.00092 -0.00017 -0.05244 -0.07416 0.00767
|
|
-0.00005 0.00072 0.07869 -0.00000 -0.00003 -0.11618 0.00006 0.00045
|
|
-0.00005 0.00092 -0.00000 0.07869 -0.00004 0.00006 -0.11620 0.00051
|
|
0.00002 -0.00017 -0.00003 -0.00004 0.07869 0.00045 0.00051 -0.11637
|
|
0.00190 -0.05244 -0.11618 0.00006 0.00045 35.99927 -0.00798 -0.03027
|
|
0.00275 -0.07416 0.00006 -0.11620 0.00051 -0.00798 35.99679 -0.03756
|
|
-0.00024 0.00767 0.00045 0.00051 -0.11637 -0.03027 -0.03756 36.03296
|
|
Atom # 2
|
|
-0.02211 -0.06785 0.00003 0.00002 -0.00003 0.00012 0.00008 -0.00011
|
|
-0.06785 -1.94332 0.00033 0.00023 -0.00030 0.00127 0.00093 -0.00114
|
|
0.00003 0.00033 -0.08106 0.00000 -0.00000 -0.27026 0.00001 -0.00000
|
|
0.00002 0.00023 0.00000 -0.08106 -0.00001 0.00001 -0.27026 -0.00003
|
|
-0.00003 -0.00030 -0.00000 -0.00001 -0.08102 -0.00000 -0.00003 -0.27013
|
|
0.00012 0.00127 -0.27026 0.00001 -0.00000 -0.98971 0.00005 0.00002
|
|
0.00008 0.00093 0.00001 -0.27026 -0.00003 0.00005 -0.98971 -0.00009
|
|
-0.00011 -0.00114 -0.00000 -0.00003 -0.27013 0.00002 -0.00009 -0.98921
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
1.09935 0.00042 -0.06922 -0.09604 0.01067 0.00016 0.00022 -0.00002
|
|
0.00042 0.00000 0.00000 -0.00008 -0.00010 -0.00000 -0.00000 0.00000
|
|
-0.06922 0.00000 1.06618 -0.03017 -0.12382 -0.00078 0.00006 0.00015
|
|
-0.09604 -0.00008 -0.03017 1.05676 -0.15149 0.00004 -0.00078 0.00018
|
|
0.01067 -0.00010 -0.12382 -0.15149 1.19379 0.00014 0.00018 -0.00096
|
|
0.00016 -0.00000 -0.00078 0.00004 0.00014 0.00000 -0.00000 -0.00000
|
|
0.00022 -0.00000 0.00006 -0.00078 0.00018 -0.00000 0.00000 -0.00000
|
|
-0.00002 0.00000 0.00015 0.00018 -0.00096 -0.00000 -0.00000 0.00000
|
|
Atom # 2
|
|
1.52013 0.00391 0.04354 0.05995 -0.00280 -0.00567 -0.00837 -0.00085
|
|
0.00391 0.00006 -0.00285 -0.00456 0.00023 0.00014 0.00023 -0.00002
|
|
0.04354 -0.00285 2.27812 -0.03255 -0.10573 -0.11645 0.00631 0.00678
|
|
0.05995 -0.00456 -0.03255 2.27859 -0.10880 0.00493 -0.11751 0.00644
|
|
-0.00280 0.00023 -0.10573 -0.10880 2.29596 0.00520 0.00563 -0.12960
|
|
-0.00567 0.00014 -0.11645 0.00493 0.00520 0.00692 -0.00044 -0.00044
|
|
-0.00837 0.00023 0.00631 -0.11751 0.00563 -0.00044 0.00694 -0.00047
|
|
-0.00085 -0.00002 0.00678 0.00644 -0.12960 -0.00044 -0.00047 0.00809
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.712E-09; max= 29.754E-09
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.240000000000 0.250000000000 0.260000000000
|
|
rms dE/dt= 1.6611E-01; max dE/dt= 2.4382E-01; dE/dt below (all hartree)
|
|
1 -0.245709046330 -0.106123727838 -0.109046757560
|
|
2 0.243815218431 0.104659044155 0.107849135669
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.43576360234639 1.27248068286386 1.52585073033675
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00796293449158 0.02279321778405 0.02777334539319
|
|
2 0.00796293449158 -0.02279321778405 -0.02777334539319
|
|
frms,max,avg= 2.1246943E-02 2.7773345E-02 1.688E-05 7.152E-05 1.208E-04 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.40947052062170 1.17207428524539 1.42816272186789
|
|
2 0.40947052062170 -1.17207428524539 -1.42816272186789
|
|
frms,max,avg= 1.0925617E+00 1.4281627E+00 8.682E-04 3.678E-03 6.211E-03 e/A
|
|
length scales= 10.640000000000 10.640000000000 10.640000000000 bohr
|
|
= 5.630445499398 5.630445499398 5.630445499398 angstroms
|
|
prteigrs : about to open file t72o_DS5_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.15678 Average Vxc (hartree)= -0.37108
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.35004 0.12253 0.15050 0.15678
|
|
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 : 3.55549708504104E+00
|
|
hartree : 7.71414531268081E-01
|
|
xc : -7.58078452380170E+00
|
|
Ewald energy : -9.02427477561960E+00
|
|
psp_core : 1.02189418686274E+00
|
|
local_psp : -1.65757317644503E+00
|
|
spherical_terms : 4.37885520574250E+00
|
|
total_energy : -8.53497146695197E+00
|
|
total_energy_eV : -2.32248384821377E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 5, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -3.46108630049535E-01
|
|
Ewald energy : -9.02427477561960E+00
|
|
psp_core : 1.02189418686274E+00
|
|
xc_dc : -4.32299131594972E+00
|
|
spherical_terms : 4.13298378984917E+00
|
|
total_energy_dc : -8.53849674490694E+00
|
|
total_energy_dc_eV : -2.32344312513023E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -9.39579813E-04 sigma(3 2)= 1.91143092E-05
|
|
sigma(2 2)= -1.10161599E-03 sigma(3 1)= 4.97675989E-04
|
|
sigma(3 3)= -1.09831920E-03 sigma(2 1)= 4.42745221E-04
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 3.0789E+01 GPa]
|
|
- sigma(1 1)= -2.76433878E+01 sigma(3 2)= 5.62362297E-01
|
|
- sigma(2 2)= -3.24106558E+01 sigma(3 1)= 1.46421306E+01
|
|
- sigma(3 3)= -3.23136611E+01 sigma(2 1)= 1.30260119E+01
|
|
|
|
--- NONLOP YLM COUNTERS -----------------------------------------------------
|
|
Number of Calls in nonlop_ylm : NC = 2
|
|
total Number of Bands : NB = 32
|
|
| total count (TC) | TC/NC | TC/NC/NB
|
|
-----------------------------------------------------------------------------
|
|
opernla_ylm | 576 | 288 | 9.0
|
|
opernla_ylm_mv | 1992 | 996 | 31.1
|
|
opernlb_ylm_mv(dgemv)| 1608 | 804 | 25.1
|
|
-----------------------------------------------------------------------------
|
|
|
|
--- FFT COUNTERS ------------------------------------------------------------
|
|
total Number of Bands : NB = 32
|
|
| total count (TC) | TC/NB
|
|
-----------------------------------------------------------------------------
|
|
fourdp | 45 |
|
|
fourwf | 2216 | 69.2
|
|
-----------------------------------------------------------------------------
|
|
|
|
================================================================================
|
|
== DATASET 6 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 6, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 40, }
|
|
cutoff_energies: {ecut: 3.5, pawecutdg: 7.0, }
|
|
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 4.2560000 5.3200000 G(1)= -0.1146158 0.0916926 0.1146158
|
|
R(2)= 5.3200000 0.0000000 5.3200000 G(2)= 0.0962773 -0.1146158 0.0916926
|
|
R(3)= 5.3200000 5.3200000 1.0640000 G(3)= 0.0916926 0.1146158 -0.0916926
|
|
Unit cell volume ucvol= 2.4693278E+02 bohr^3
|
|
Angles (23,13,12)= 5.35523176E+01 5.68578887E+01 5.64848383E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 15 15
|
|
ecut(hartree)= 3.500 => boxcut(ratio)= 2.09700
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 20
|
|
ecut(hartree)= 7.000 => boxcut(ratio)= 2.01527
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 78.125 78.099
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 6, }
|
|
solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-12, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -8.5589047786389 -8.559E+00 1.250E-02 6.348E-01
|
|
ETOT 2 -8.5412407417440 1.766E-02 6.623E-07 8.445E-02
|
|
ETOT 3 -8.5384937727216 2.747E-03 1.123E-05 3.569E-03
|
|
ETOT 4 -8.5384890750660 4.698E-06 2.495E-07 2.827E-04
|
|
ETOT 5 -8.5384967449071 -7.670E-06 2.975E-08 1.713E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -9.39579813E-04 sigma(3 2)= 1.91143092E-05
|
|
sigma(2 2)= -1.10161599E-03 sigma(3 1)= 4.97675989E-04
|
|
sigma(3 3)= -1.09831920E-03 sigma(2 1)= 4.42745221E-04
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 5 was not enough SCF cycles to converge;
|
|
density residual= 1.713E-05 exceeds tolvrs= 1.000E-12
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 6, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 4.2560000, 5.3200000, ]
|
|
- [ 5.3200000, 0.0000000, 5.3200000, ]
|
|
- [ 5.3200000, 5.3200000, 1.0640000, ]
|
|
lattice_lengths: [ 6.81292, 7.52362, 7.59848, ]
|
|
lattice_angles: [ 53.552, 56.858, 56.485, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.4693278E+02
|
|
convergence: {deltae: -7.670E-06, res2: 1.713E-05, residm: 2.975E-08, diffor: null, }
|
|
etotal : -8.53849674E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.56777300E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -9.39579813E-04, 4.42745221E-04, 4.97675989E-04, ]
|
|
- [ 4.42745221E-04, -1.10161599E-03, 1.91143092E-05, ]
|
|
- [ 4.97675989E-04, 1.91143092E-05, -1.09831920E-03, ]
|
|
pressure_GPa: 3.0789E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
- [ 2.4000E-01, 2.5000E-01, 2.6000E-01, As]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -7.96293449E-03, 2.27932178E-02, 2.77733454E-02, ]
|
|
- [ 7.96293449E-03, -2.27932178E-02, -2.77733454E-02, ]
|
|
force_length_stats: {min: 3.68007855E-02, max: 3.68007855E-02, mean: 3.68007855E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 1.90363 0.85073514
|
|
2 2.10392 3.11681977
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = -0.401261178373505
|
|
Compensation charge over fine fft grid = -0.401397347956914
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
0.36086 -0.02248 -0.00005 -0.00005 0.00002 0.00190 0.00275 -0.00024
|
|
-0.02248 49.89621 0.00072 0.00092 -0.00017 -0.05244 -0.07416 0.00767
|
|
-0.00005 0.00072 0.07869 -0.00000 -0.00003 -0.11618 0.00006 0.00045
|
|
-0.00005 0.00092 -0.00000 0.07869 -0.00004 0.00006 -0.11620 0.00051
|
|
0.00002 -0.00017 -0.00003 -0.00004 0.07869 0.00045 0.00051 -0.11637
|
|
0.00190 -0.05244 -0.11618 0.00006 0.00045 35.99927 -0.00798 -0.03027
|
|
0.00275 -0.07416 0.00006 -0.11620 0.00051 -0.00798 35.99679 -0.03756
|
|
-0.00024 0.00767 0.00045 0.00051 -0.11637 -0.03027 -0.03756 36.03296
|
|
Atom # 2
|
|
-0.02211 -0.06785 0.00003 0.00002 -0.00003 0.00012 0.00008 -0.00011
|
|
-0.06785 -1.94332 0.00033 0.00023 -0.00030 0.00127 0.00093 -0.00114
|
|
0.00003 0.00033 -0.08106 0.00000 -0.00000 -0.27026 0.00001 -0.00000
|
|
0.00002 0.00023 0.00000 -0.08106 -0.00001 0.00001 -0.27026 -0.00003
|
|
-0.00003 -0.00030 -0.00000 -0.00001 -0.08102 -0.00000 -0.00003 -0.27013
|
|
0.00012 0.00127 -0.27026 0.00001 -0.00000 -0.98971 0.00005 0.00002
|
|
0.00008 0.00093 0.00001 -0.27026 -0.00003 0.00005 -0.98971 -0.00009
|
|
-0.00011 -0.00114 -0.00000 -0.00003 -0.27013 0.00002 -0.00009 -0.98921
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
1.09935 0.00042 -0.06922 -0.09604 0.01067 0.00016 0.00022 -0.00002
|
|
0.00042 0.00000 0.00000 -0.00008 -0.00010 -0.00000 -0.00000 0.00000
|
|
-0.06922 0.00000 1.06618 -0.03017 -0.12382 -0.00078 0.00006 0.00015
|
|
-0.09604 -0.00008 -0.03017 1.05676 -0.15149 0.00004 -0.00078 0.00018
|
|
0.01067 -0.00010 -0.12382 -0.15149 1.19379 0.00014 0.00018 -0.00096
|
|
0.00016 -0.00000 -0.00078 0.00004 0.00014 0.00000 -0.00000 -0.00000
|
|
0.00022 -0.00000 0.00006 -0.00078 0.00018 -0.00000 0.00000 -0.00000
|
|
-0.00002 0.00000 0.00015 0.00018 -0.00096 -0.00000 -0.00000 0.00000
|
|
Atom # 2
|
|
1.52013 0.00391 0.04354 0.05995 -0.00280 -0.00567 -0.00837 -0.00085
|
|
0.00391 0.00006 -0.00285 -0.00456 0.00023 0.00014 0.00023 -0.00002
|
|
0.04354 -0.00285 2.27812 -0.03255 -0.10573 -0.11645 0.00631 0.00678
|
|
0.05995 -0.00456 -0.03255 2.27859 -0.10880 0.00493 -0.11751 0.00644
|
|
-0.00280 0.00023 -0.10573 -0.10880 2.29596 0.00520 0.00563 -0.12960
|
|
-0.00567 0.00014 -0.11645 0.00493 0.00520 0.00692 -0.00044 -0.00044
|
|
-0.00837 0.00023 0.00631 -0.11751 0.00563 -0.00044 0.00694 -0.00047
|
|
-0.00085 -0.00002 0.00678 0.00644 -0.12960 -0.00044 -0.00047 0.00809
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.712E-09; max= 29.754E-09
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.240000000000 0.250000000000 0.260000000000
|
|
rms dE/dt= 1.6611E-01; max dE/dt= 2.4382E-01; dE/dt below (all hartree)
|
|
1 -0.245709046333 -0.106123727840 -0.109046757561
|
|
2 0.243815218435 0.104659044157 0.107849135671
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.43576360234639 1.27248068286386 1.52585073033675
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00796293449163 0.02279321778437 0.02777334539363
|
|
2 0.00796293449163 -0.02279321778437 -0.02777334539363
|
|
frms,max,avg= 2.1246943E-02 2.7773345E-02 1.688E-05 7.152E-05 1.208E-04 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.40947052062421 1.17207428526224 1.42816272189049
|
|
2 0.40947052062421 -1.17207428526224 -1.42816272189049
|
|
frms,max,avg= 1.0925617E+00 1.4281627E+00 8.682E-04 3.678E-03 6.211E-03 e/A
|
|
length scales= 10.640000000000 10.640000000000 10.640000000000 bohr
|
|
= 5.630445499398 5.630445499398 5.630445499398 angstroms
|
|
prteigrs : about to open file t72o_DS6_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.15678 Average Vxc (hartree)= -0.37108
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.35004 0.12253 0.15050 0.15678
|
|
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 : 3.55549708504220E+00
|
|
hartree : 7.71414531267749E-01
|
|
xc : -7.58078452380139E+00
|
|
Ewald energy : -9.02427477561960E+00
|
|
psp_core : 1.02189418686274E+00
|
|
local_psp : -1.65757317644665E+00
|
|
spherical_terms : 4.37885520574549E+00
|
|
total_energy : -8.53497146694946E+00
|
|
total_energy_eV : -2.32248384821309E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 6, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -3.46108630045806E-01
|
|
Ewald energy : -9.02427477561960E+00
|
|
psp_core : 1.02189418686274E+00
|
|
xc_dc : -4.32299131594936E+00
|
|
spherical_terms : 4.13298378984496E+00
|
|
total_energy_dc : -8.53849674490707E+00
|
|
total_energy_dc_eV : -2.32344312513027E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -9.39579813E-04 sigma(3 2)= 1.91143092E-05
|
|
sigma(2 2)= -1.10161599E-03 sigma(3 1)= 4.97675989E-04
|
|
sigma(3 3)= -1.09831920E-03 sigma(2 1)= 4.42745221E-04
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 3.0789E+01 GPa]
|
|
- sigma(1 1)= -2.76433878E+01 sigma(3 2)= 5.62362297E-01
|
|
- sigma(2 2)= -3.24106558E+01 sigma(3 1)= 1.46421306E+01
|
|
- sigma(3 3)= -3.23136611E+01 sigma(2 1)= 1.30260119E+01
|
|
|
|
--- NONLOP YLM COUNTERS -----------------------------------------------------
|
|
Number of Calls in nonlop_ylm : NC = 2
|
|
total Number of Bands : NB = 32
|
|
| total count (TC) | TC/NC | TC/NC/NB
|
|
-----------------------------------------------------------------------------
|
|
opernla_ylm | 576 | 288 | 9.0
|
|
opernla_ylm_mv(dgemv)| 1992 | 996 | 31.1
|
|
opernlb_ylm | 1608 | 804 | 25.1
|
|
-----------------------------------------------------------------------------
|
|
|
|
--- FFT COUNTERS ------------------------------------------------------------
|
|
total Number of Bands : NB = 32
|
|
| total count (TC) | TC/NB
|
|
-----------------------------------------------------------------------------
|
|
fourdp | 45 |
|
|
fourwf | 2216 | 69.2
|
|
-----------------------------------------------------------------------------
|
|
|
|
================================================================================
|
|
== DATASET 7 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 7, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 40, }
|
|
cutoff_energies: {ecut: 3.5, pawecutdg: 7.0, }
|
|
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 4.2560000 5.3200000 G(1)= -0.1146158 0.0916926 0.1146158
|
|
R(2)= 5.3200000 0.0000000 5.3200000 G(2)= 0.0962773 -0.1146158 0.0916926
|
|
R(3)= 5.3200000 5.3200000 1.0640000 G(3)= 0.0916926 0.1146158 -0.0916926
|
|
Unit cell volume ucvol= 2.4693278E+02 bohr^3
|
|
Angles (23,13,12)= 5.35523176E+01 5.68578887E+01 5.64848383E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 15 15
|
|
ecut(hartree)= 3.500 => boxcut(ratio)= 2.09700
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 20
|
|
ecut(hartree)= 7.000 => boxcut(ratio)= 2.01527
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 78.125 78.099
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 7, }
|
|
solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-12, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -8.5589047786389 -8.559E+00 1.250E-02 6.348E-01
|
|
ETOT 2 -8.5412407417441 1.766E-02 6.623E-07 8.445E-02
|
|
ETOT 3 -8.5384937727217 2.747E-03 1.123E-05 3.569E-03
|
|
ETOT 4 -8.5384890750661 4.698E-06 2.495E-07 2.827E-04
|
|
ETOT 5 -8.5384967449071 -7.670E-06 2.975E-08 1.713E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -9.39579813E-04 sigma(3 2)= 1.91143092E-05
|
|
sigma(2 2)= -1.10161599E-03 sigma(3 1)= 4.97675989E-04
|
|
sigma(3 3)= -1.09831920E-03 sigma(2 1)= 4.42745221E-04
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 5 was not enough SCF cycles to converge;
|
|
density residual= 1.713E-05 exceeds tolvrs= 1.000E-12
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 7, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 4.2560000, 5.3200000, ]
|
|
- [ 5.3200000, 0.0000000, 5.3200000, ]
|
|
- [ 5.3200000, 5.3200000, 1.0640000, ]
|
|
lattice_lengths: [ 6.81292, 7.52362, 7.59848, ]
|
|
lattice_angles: [ 53.552, 56.858, 56.485, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.4693278E+02
|
|
convergence: {deltae: -7.670E-06, res2: 1.713E-05, residm: 2.975E-08, diffor: null, }
|
|
etotal : -8.53849674E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.56777300E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -9.39579813E-04, 4.42745221E-04, 4.97675989E-04, ]
|
|
- [ 4.42745221E-04, -1.10161599E-03, 1.91143092E-05, ]
|
|
- [ 4.97675989E-04, 1.91143092E-05, -1.09831920E-03, ]
|
|
pressure_GPa: 3.0789E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
- [ 2.4000E-01, 2.5000E-01, 2.6000E-01, As]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -7.96293449E-03, 2.27932178E-02, 2.77733454E-02, ]
|
|
- [ 7.96293449E-03, -2.27932178E-02, -2.77733454E-02, ]
|
|
force_length_stats: {min: 3.68007855E-02, max: 3.68007855E-02, mean: 3.68007855E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 1.90363 0.85073514
|
|
2 2.10392 3.11681977
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = -0.401261178374524
|
|
Compensation charge over fine fft grid = -0.401397347955907
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
0.36086 -0.02248 -0.00005 -0.00005 0.00002 0.00190 0.00275 -0.00024
|
|
-0.02248 49.89621 0.00072 0.00092 -0.00017 -0.05244 -0.07416 0.00767
|
|
-0.00005 0.00072 0.07869 -0.00000 -0.00003 -0.11618 0.00006 0.00045
|
|
-0.00005 0.00092 -0.00000 0.07869 -0.00004 0.00006 -0.11620 0.00051
|
|
0.00002 -0.00017 -0.00003 -0.00004 0.07869 0.00045 0.00051 -0.11637
|
|
0.00190 -0.05244 -0.11618 0.00006 0.00045 35.99927 -0.00798 -0.03027
|
|
0.00275 -0.07416 0.00006 -0.11620 0.00051 -0.00798 35.99679 -0.03756
|
|
-0.00024 0.00767 0.00045 0.00051 -0.11637 -0.03027 -0.03756 36.03296
|
|
Atom # 2
|
|
-0.02211 -0.06785 0.00003 0.00002 -0.00003 0.00012 0.00008 -0.00011
|
|
-0.06785 -1.94332 0.00033 0.00023 -0.00030 0.00127 0.00093 -0.00114
|
|
0.00003 0.00033 -0.08106 0.00000 -0.00000 -0.27026 0.00001 -0.00000
|
|
0.00002 0.00023 0.00000 -0.08106 -0.00001 0.00001 -0.27026 -0.00003
|
|
-0.00003 -0.00030 -0.00000 -0.00001 -0.08102 -0.00000 -0.00003 -0.27013
|
|
0.00012 0.00127 -0.27026 0.00001 -0.00000 -0.98971 0.00005 0.00002
|
|
0.00008 0.00093 0.00001 -0.27026 -0.00003 0.00005 -0.98971 -0.00009
|
|
-0.00011 -0.00114 -0.00000 -0.00003 -0.27013 0.00002 -0.00009 -0.98921
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
1.09935 0.00042 -0.06922 -0.09604 0.01067 0.00016 0.00022 -0.00002
|
|
0.00042 0.00000 0.00000 -0.00008 -0.00010 -0.00000 -0.00000 0.00000
|
|
-0.06922 0.00000 1.06618 -0.03017 -0.12382 -0.00078 0.00006 0.00015
|
|
-0.09604 -0.00008 -0.03017 1.05676 -0.15149 0.00004 -0.00078 0.00018
|
|
0.01067 -0.00010 -0.12382 -0.15149 1.19379 0.00014 0.00018 -0.00096
|
|
0.00016 -0.00000 -0.00078 0.00004 0.00014 0.00000 -0.00000 -0.00000
|
|
0.00022 -0.00000 0.00006 -0.00078 0.00018 -0.00000 0.00000 -0.00000
|
|
-0.00002 0.00000 0.00015 0.00018 -0.00096 -0.00000 -0.00000 0.00000
|
|
Atom # 2
|
|
1.52013 0.00391 0.04354 0.05995 -0.00280 -0.00567 -0.00837 -0.00085
|
|
0.00391 0.00006 -0.00285 -0.00456 0.00023 0.00014 0.00023 -0.00002
|
|
0.04354 -0.00285 2.27812 -0.03255 -0.10573 -0.11645 0.00631 0.00678
|
|
0.05995 -0.00456 -0.03255 2.27859 -0.10880 0.00493 -0.11751 0.00644
|
|
-0.00280 0.00023 -0.10573 -0.10880 2.29596 0.00520 0.00563 -0.12960
|
|
-0.00567 0.00014 -0.11645 0.00493 0.00520 0.00692 -0.00044 -0.00044
|
|
-0.00837 0.00023 0.00631 -0.11751 0.00563 -0.00044 0.00694 -0.00047
|
|
-0.00085 -0.00002 0.00678 0.00644 -0.12960 -0.00044 -0.00047 0.00809
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.712E-09; max= 29.754E-09
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.240000000000 0.250000000000 0.260000000000
|
|
rms dE/dt= 1.6611E-01; max dE/dt= 2.4382E-01; dE/dt below (all hartree)
|
|
1 -0.245709046328 -0.106123727837 -0.109046757559
|
|
2 0.243815218429 0.104659044153 0.107849135667
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.43576360234639 1.27248068286386 1.52585073033675
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00796293449158 0.02279321778387 0.02777334539291
|
|
2 0.00796293449158 -0.02279321778387 -0.02777334539291
|
|
frms,max,avg= 2.1246943E-02 2.7773345E-02 1.688E-05 7.152E-05 1.208E-04 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.40947052062170 1.17207428523647 1.42816272185347
|
|
2 0.40947052062170 -1.17207428523647 -1.42816272185347
|
|
frms,max,avg= 1.0925617E+00 1.4281627E+00 8.682E-04 3.678E-03 6.211E-03 e/A
|
|
length scales= 10.640000000000 10.640000000000 10.640000000000 bohr
|
|
= 5.630445499398 5.630445499398 5.630445499398 angstroms
|
|
prteigrs : about to open file t72o_DS7_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.15678 Average Vxc (hartree)= -0.37108
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.35004 0.12253 0.15050 0.15678
|
|
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 : 3.55549708503966E+00
|
|
hartree : 7.71414531268934E-01
|
|
xc : -7.58078452380270E+00
|
|
Ewald energy : -9.02427477561960E+00
|
|
psp_core : 1.02189418686274E+00
|
|
local_psp : -1.65757317644507E+00
|
|
spherical_terms : 4.37885520574083E+00
|
|
total_energy : -8.53497146695520E+00
|
|
total_energy_eV : -2.32248384821465E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 7, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -3.46108630049606E-01
|
|
Ewald energy : -9.02427477561960E+00
|
|
psp_core : 1.02189418686274E+00
|
|
xc_dc : -4.32299131595054E+00
|
|
spherical_terms : 4.13298378984995E+00
|
|
total_energy_dc : -8.53849674490705E+00
|
|
total_energy_dc_eV : -2.32344312513026E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -9.39579813E-04 sigma(3 2)= 1.91143092E-05
|
|
sigma(2 2)= -1.10161599E-03 sigma(3 1)= 4.97675989E-04
|
|
sigma(3 3)= -1.09831920E-03 sigma(2 1)= 4.42745221E-04
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 3.0789E+01 GPa]
|
|
- sigma(1 1)= -2.76433878E+01 sigma(3 2)= 5.62362297E-01
|
|
- sigma(2 2)= -3.24106558E+01 sigma(3 1)= 1.46421306E+01
|
|
- sigma(3 3)= -3.23136611E+01 sigma(2 1)= 1.30260119E+01
|
|
|
|
--- NONLOP YLM COUNTERS -----------------------------------------------------
|
|
Number of Calls in nonlop_ylm : NC = 2
|
|
total Number of Bands : NB = 32
|
|
| total count (TC) | TC/NC | TC/NC/NB
|
|
-----------------------------------------------------------------------------
|
|
opernla_ylm | 2568 | 1284 | 40.1
|
|
opernlb_ylm_mv | 1608 | 804 | 25.1
|
|
-----------------------------------------------------------------------------
|
|
|
|
--- FFT COUNTERS ------------------------------------------------------------
|
|
total Number of Bands : NB = 32
|
|
| total count (TC) | TC/NB
|
|
-----------------------------------------------------------------------------
|
|
fourdp | 45 |
|
|
fourwf | 2216 | 69.2
|
|
-----------------------------------------------------------------------------
|
|
|
|
================================================================================
|
|
== DATASET 8 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 8, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 40, }
|
|
cutoff_energies: {ecut: 3.5, pawecutdg: 7.0, }
|
|
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 4.2560000 5.3200000 G(1)= -0.1146158 0.0916926 0.1146158
|
|
R(2)= 5.3200000 0.0000000 5.3200000 G(2)= 0.0962773 -0.1146158 0.0916926
|
|
R(3)= 5.3200000 5.3200000 1.0640000 G(3)= 0.0916926 0.1146158 -0.0916926
|
|
Unit cell volume ucvol= 2.4693278E+02 bohr^3
|
|
Angles (23,13,12)= 5.35523176E+01 5.68578887E+01 5.64848383E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 15 15
|
|
ecut(hartree)= 3.500 => boxcut(ratio)= 2.09700
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 20
|
|
ecut(hartree)= 7.000 => boxcut(ratio)= 2.01527
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 78.125 78.099
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 8, }
|
|
solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-12, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -8.5589047786389 -8.559E+00 1.250E-02 6.348E-01
|
|
ETOT 2 -8.5412407417438 1.766E-02 6.623E-07 8.445E-02
|
|
ETOT 3 -8.5384937727218 2.747E-03 1.123E-05 3.569E-03
|
|
ETOT 4 -8.5384890750659 4.698E-06 2.495E-07 2.827E-04
|
|
ETOT 5 -8.5384967449071 -7.670E-06 2.975E-08 1.713E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -9.39579813E-04 sigma(3 2)= 1.91143092E-05
|
|
sigma(2 2)= -1.10161599E-03 sigma(3 1)= 4.97675989E-04
|
|
sigma(3 3)= -1.09831920E-03 sigma(2 1)= 4.42745221E-04
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 5 was not enough SCF cycles to converge;
|
|
density residual= 1.713E-05 exceeds tolvrs= 1.000E-12
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 8, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 4.2560000, 5.3200000, ]
|
|
- [ 5.3200000, 0.0000000, 5.3200000, ]
|
|
- [ 5.3200000, 5.3200000, 1.0640000, ]
|
|
lattice_lengths: [ 6.81292, 7.52362, 7.59848, ]
|
|
lattice_angles: [ 53.552, 56.858, 56.485, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.4693278E+02
|
|
convergence: {deltae: -7.670E-06, res2: 1.713E-05, residm: 2.975E-08, diffor: null, }
|
|
etotal : -8.53849674E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.56777300E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -9.39579813E-04, 4.42745221E-04, 4.97675989E-04, ]
|
|
- [ 4.42745221E-04, -1.10161599E-03, 1.91143092E-05, ]
|
|
- [ 4.97675989E-04, 1.91143092E-05, -1.09831920E-03, ]
|
|
pressure_GPa: 3.0789E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
- [ 2.4000E-01, 2.5000E-01, 2.6000E-01, As]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -7.96293449E-03, 2.27932178E-02, 2.77733454E-02, ]
|
|
- [ 7.96293449E-03, -2.27932178E-02, -2.77733454E-02, ]
|
|
force_length_stats: {min: 3.68007855E-02, max: 3.68007855E-02, mean: 3.68007855E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 1.90363 0.85073514
|
|
2 2.10392 3.11681977
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = -0.401261178374360
|
|
Compensation charge over fine fft grid = -0.401397347957100
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
0.36086 -0.02248 -0.00005 -0.00005 0.00002 0.00190 0.00275 -0.00024
|
|
-0.02248 49.89621 0.00072 0.00092 -0.00017 -0.05244 -0.07416 0.00767
|
|
-0.00005 0.00072 0.07869 -0.00000 -0.00003 -0.11618 0.00006 0.00045
|
|
-0.00005 0.00092 -0.00000 0.07869 -0.00004 0.00006 -0.11620 0.00051
|
|
0.00002 -0.00017 -0.00003 -0.00004 0.07869 0.00045 0.00051 -0.11637
|
|
0.00190 -0.05244 -0.11618 0.00006 0.00045 35.99927 -0.00798 -0.03027
|
|
0.00275 -0.07416 0.00006 -0.11620 0.00051 -0.00798 35.99679 -0.03756
|
|
-0.00024 0.00767 0.00045 0.00051 -0.11637 -0.03027 -0.03756 36.03296
|
|
Atom # 2
|
|
-0.02211 -0.06785 0.00003 0.00002 -0.00003 0.00012 0.00008 -0.00011
|
|
-0.06785 -1.94332 0.00033 0.00023 -0.00030 0.00127 0.00093 -0.00114
|
|
0.00003 0.00033 -0.08106 0.00000 -0.00000 -0.27026 0.00001 -0.00000
|
|
0.00002 0.00023 0.00000 -0.08106 -0.00001 0.00001 -0.27026 -0.00003
|
|
-0.00003 -0.00030 -0.00000 -0.00001 -0.08102 -0.00000 -0.00003 -0.27013
|
|
0.00012 0.00127 -0.27026 0.00001 -0.00000 -0.98971 0.00005 0.00002
|
|
0.00008 0.00093 0.00001 -0.27026 -0.00003 0.00005 -0.98971 -0.00009
|
|
-0.00011 -0.00114 -0.00000 -0.00003 -0.27013 0.00002 -0.00009 -0.98921
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
1.09935 0.00042 -0.06922 -0.09604 0.01067 0.00016 0.00022 -0.00002
|
|
0.00042 0.00000 0.00000 -0.00008 -0.00010 -0.00000 -0.00000 0.00000
|
|
-0.06922 0.00000 1.06618 -0.03017 -0.12382 -0.00078 0.00006 0.00015
|
|
-0.09604 -0.00008 -0.03017 1.05676 -0.15149 0.00004 -0.00078 0.00018
|
|
0.01067 -0.00010 -0.12382 -0.15149 1.19379 0.00014 0.00018 -0.00096
|
|
0.00016 -0.00000 -0.00078 0.00004 0.00014 0.00000 -0.00000 -0.00000
|
|
0.00022 -0.00000 0.00006 -0.00078 0.00018 -0.00000 0.00000 -0.00000
|
|
-0.00002 0.00000 0.00015 0.00018 -0.00096 -0.00000 -0.00000 0.00000
|
|
Atom # 2
|
|
1.52013 0.00391 0.04354 0.05995 -0.00280 -0.00567 -0.00837 -0.00085
|
|
0.00391 0.00006 -0.00285 -0.00456 0.00023 0.00014 0.00023 -0.00002
|
|
0.04354 -0.00285 2.27812 -0.03255 -0.10573 -0.11645 0.00631 0.00678
|
|
0.05995 -0.00456 -0.03255 2.27859 -0.10880 0.00493 -0.11751 0.00644
|
|
-0.00280 0.00023 -0.10573 -0.10880 2.29596 0.00520 0.00563 -0.12960
|
|
-0.00567 0.00014 -0.11645 0.00493 0.00520 0.00692 -0.00044 -0.00044
|
|
-0.00837 0.00023 0.00631 -0.11751 0.00563 -0.00044 0.00694 -0.00047
|
|
-0.00085 -0.00002 0.00678 0.00644 -0.12960 -0.00044 -0.00047 0.00809
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.712E-09; max= 29.754E-09
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.240000000000 0.250000000000 0.260000000000
|
|
rms dE/dt= 1.6611E-01; max dE/dt= 2.4382E-01; dE/dt below (all hartree)
|
|
1 -0.245709046337 -0.106123727842 -0.109046757563
|
|
2 0.243815218438 0.104659044159 0.107849135672
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.43576360234639 1.27248068286386 1.52585073033675
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00796293449166 0.02279321778462 0.02777334539400
|
|
2 0.00796293449166 -0.02279321778462 -0.02777334539400
|
|
frms,max,avg= 2.1246943E-02 2.7773345E-02 1.688E-05 7.152E-05 1.208E-04 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.40947052062550 1.17207428527492 1.42816272190953
|
|
2 0.40947052062550 -1.17207428527492 -1.42816272190953
|
|
frms,max,avg= 1.0925617E+00 1.4281627E+00 8.682E-04 3.678E-03 6.211E-03 e/A
|
|
length scales= 10.640000000000 10.640000000000 10.640000000000 bohr
|
|
= 5.630445499398 5.630445499398 5.630445499398 angstroms
|
|
prteigrs : about to open file t72o_DS8_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.15678 Average Vxc (hartree)= -0.37108
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.35004 0.12253 0.15050 0.15678
|
|
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 : 3.55549708504142E+00
|
|
hartree : 7.71414531267682E-01
|
|
xc : -7.58078452380217E+00
|
|
Ewald energy : -9.02427477561960E+00
|
|
psp_core : 1.02189418686274E+00
|
|
local_psp : -1.65757317644386E+00
|
|
spherical_terms : 4.37885520574102E+00
|
|
total_energy : -8.53497146695277E+00
|
|
total_energy_eV : -2.32248384821399E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 8, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -3.46108630038704E-01
|
|
Ewald energy : -9.02427477561960E+00
|
|
psp_core : 1.02189418686274E+00
|
|
xc_dc : -4.32299131594941E+00
|
|
spherical_terms : 4.13298378983788E+00
|
|
total_energy_dc : -8.53849674490709E+00
|
|
total_energy_dc_eV : -2.32344312513027E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -9.39579813E-04 sigma(3 2)= 1.91143092E-05
|
|
sigma(2 2)= -1.10161599E-03 sigma(3 1)= 4.97675989E-04
|
|
sigma(3 3)= -1.09831920E-03 sigma(2 1)= 4.42745221E-04
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 3.0789E+01 GPa]
|
|
- sigma(1 1)= -2.76433878E+01 sigma(3 2)= 5.62362297E-01
|
|
- sigma(2 2)= -3.24106558E+01 sigma(3 1)= 1.46421306E+01
|
|
- sigma(3 3)= -3.23136611E+01 sigma(2 1)= 1.30260119E+01
|
|
|
|
--- NONLOP YLM COUNTERS -----------------------------------------------------
|
|
Number of Calls in nonlop_ylm : NC = 2
|
|
total Number of Bands : NB = 32
|
|
| total count (TC) | TC/NC | TC/NC/NB
|
|
-----------------------------------------------------------------------------
|
|
opernla_ylm | 576 | 288 | 9.0
|
|
opernla_ylm_mv | 1992 | 996 | 31.1
|
|
opernlb_ylm | 1608 | 804 | 25.1
|
|
-----------------------------------------------------------------------------
|
|
|
|
--- FFT COUNTERS ------------------------------------------------------------
|
|
total Number of Bands : NB = 32
|
|
| total count (TC) | TC/NB
|
|
-----------------------------------------------------------------------------
|
|
fourdp | 45 |
|
|
fourwf | 2216 | 69.2
|
|
-----------------------------------------------------------------------------
|
|
|
|
================================================================================
|
|
== DATASET 9 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 9, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 40, }
|
|
cutoff_energies: {ecut: 3.5, pawecutdg: 7.0, }
|
|
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 4.2560000 5.3200000 G(1)= -0.1146158 0.0916926 0.1146158
|
|
R(2)= 5.3200000 0.0000000 5.3200000 G(2)= 0.0962773 -0.1146158 0.0916926
|
|
R(3)= 5.3200000 5.3200000 1.0640000 G(3)= 0.0916926 0.1146158 -0.0916926
|
|
Unit cell volume ucvol= 2.4693278E+02 bohr^3
|
|
Angles (23,13,12)= 5.35523176E+01 5.68578887E+01 5.64848383E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 15 15
|
|
ecut(hartree)= 3.500 => boxcut(ratio)= 2.09700
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 20
|
|
ecut(hartree)= 7.000 => boxcut(ratio)= 2.01527
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 78.125 78.099
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 9, }
|
|
solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-12, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -8.5589047786389 -8.559E+00 1.250E-02 6.348E-01
|
|
ETOT 2 -8.5412407417440 1.766E-02 6.623E-07 8.445E-02
|
|
ETOT 3 -8.5384937727216 2.747E-03 1.123E-05 3.569E-03
|
|
ETOT 4 -8.5384890750660 4.698E-06 2.495E-07 2.827E-04
|
|
ETOT 5 -8.5384967449069 -7.670E-06 2.975E-08 1.713E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -9.39579813E-04 sigma(3 2)= 1.91143092E-05
|
|
sigma(2 2)= -1.10161599E-03 sigma(3 1)= 4.97675989E-04
|
|
sigma(3 3)= -1.09831920E-03 sigma(2 1)= 4.42745221E-04
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 5 was not enough SCF cycles to converge;
|
|
density residual= 1.713E-05 exceeds tolvrs= 1.000E-12
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 9, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 4.2560000, 5.3200000, ]
|
|
- [ 5.3200000, 0.0000000, 5.3200000, ]
|
|
- [ 5.3200000, 5.3200000, 1.0640000, ]
|
|
lattice_lengths: [ 6.81292, 7.52362, 7.59848, ]
|
|
lattice_angles: [ 53.552, 56.858, 56.485, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.4693278E+02
|
|
convergence: {deltae: -7.670E-06, res2: 1.713E-05, residm: 2.975E-08, diffor: null, }
|
|
etotal : -8.53849674E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.56777300E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -9.39579813E-04, 4.42745221E-04, 4.97675989E-04, ]
|
|
- [ 4.42745221E-04, -1.10161599E-03, 1.91143092E-05, ]
|
|
- [ 4.97675989E-04, 1.91143092E-05, -1.09831920E-03, ]
|
|
pressure_GPa: 3.0789E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
- [ 2.4000E-01, 2.5000E-01, 2.6000E-01, As]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -7.96293449E-03, 2.27932178E-02, 2.77733454E-02, ]
|
|
- [ 7.96293449E-03, -2.27932178E-02, -2.77733454E-02, ]
|
|
force_length_stats: {min: 3.68007855E-02, max: 3.68007855E-02, mean: 3.68007855E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 1.90363 0.85073514
|
|
2 2.10392 3.11681977
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = -0.401261178373739
|
|
Compensation charge over fine fft grid = -0.401397347956140
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
0.36086 -0.02248 -0.00005 -0.00005 0.00002 0.00190 0.00275 -0.00024
|
|
-0.02248 49.89621 0.00072 0.00092 -0.00017 -0.05244 -0.07416 0.00767
|
|
-0.00005 0.00072 0.07869 -0.00000 -0.00003 -0.11618 0.00006 0.00045
|
|
-0.00005 0.00092 -0.00000 0.07869 -0.00004 0.00006 -0.11620 0.00051
|
|
0.00002 -0.00017 -0.00003 -0.00004 0.07869 0.00045 0.00051 -0.11637
|
|
0.00190 -0.05244 -0.11618 0.00006 0.00045 35.99927 -0.00798 -0.03027
|
|
0.00275 -0.07416 0.00006 -0.11620 0.00051 -0.00798 35.99679 -0.03756
|
|
-0.00024 0.00767 0.00045 0.00051 -0.11637 -0.03027 -0.03756 36.03296
|
|
Atom # 2
|
|
-0.02211 -0.06785 0.00003 0.00002 -0.00003 0.00012 0.00008 -0.00011
|
|
-0.06785 -1.94332 0.00033 0.00023 -0.00030 0.00127 0.00093 -0.00114
|
|
0.00003 0.00033 -0.08106 0.00000 -0.00000 -0.27026 0.00001 -0.00000
|
|
0.00002 0.00023 0.00000 -0.08106 -0.00001 0.00001 -0.27026 -0.00003
|
|
-0.00003 -0.00030 -0.00000 -0.00001 -0.08102 -0.00000 -0.00003 -0.27013
|
|
0.00012 0.00127 -0.27026 0.00001 -0.00000 -0.98971 0.00005 0.00002
|
|
0.00008 0.00093 0.00001 -0.27026 -0.00003 0.00005 -0.98971 -0.00009
|
|
-0.00011 -0.00114 -0.00000 -0.00003 -0.27013 0.00002 -0.00009 -0.98921
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
1.09935 0.00042 -0.06922 -0.09604 0.01067 0.00016 0.00022 -0.00002
|
|
0.00042 0.00000 0.00000 -0.00008 -0.00010 -0.00000 -0.00000 0.00000
|
|
-0.06922 0.00000 1.06618 -0.03017 -0.12382 -0.00078 0.00006 0.00015
|
|
-0.09604 -0.00008 -0.03017 1.05676 -0.15149 0.00004 -0.00078 0.00018
|
|
0.01067 -0.00010 -0.12382 -0.15149 1.19379 0.00014 0.00018 -0.00096
|
|
0.00016 -0.00000 -0.00078 0.00004 0.00014 0.00000 -0.00000 -0.00000
|
|
0.00022 -0.00000 0.00006 -0.00078 0.00018 -0.00000 0.00000 -0.00000
|
|
-0.00002 0.00000 0.00015 0.00018 -0.00096 -0.00000 -0.00000 0.00000
|
|
Atom # 2
|
|
1.52013 0.00391 0.04354 0.05995 -0.00280 -0.00567 -0.00837 -0.00085
|
|
0.00391 0.00006 -0.00285 -0.00456 0.00023 0.00014 0.00023 -0.00002
|
|
0.04354 -0.00285 2.27812 -0.03255 -0.10573 -0.11645 0.00631 0.00678
|
|
0.05995 -0.00456 -0.03255 2.27859 -0.10880 0.00493 -0.11751 0.00644
|
|
-0.00280 0.00023 -0.10573 -0.10880 2.29596 0.00520 0.00563 -0.12960
|
|
-0.00567 0.00014 -0.11645 0.00493 0.00520 0.00692 -0.00044 -0.00044
|
|
-0.00837 0.00023 0.00631 -0.11751 0.00563 -0.00044 0.00694 -0.00047
|
|
-0.00085 -0.00002 0.00678 0.00644 -0.12960 -0.00044 -0.00047 0.00809
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.712E-09; max= 29.754E-09
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.240000000000 0.250000000000 0.260000000000
|
|
rms dE/dt= 1.6611E-01; max dE/dt= 2.4382E-01; dE/dt below (all hartree)
|
|
1 -0.245709046330 -0.106123727838 -0.109046757560
|
|
2 0.243815218431 0.104659044155 0.107849135669
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.43576360234639 1.27248068286386 1.52585073033675
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00796293449158 0.02279321778405 0.02777334539319
|
|
2 0.00796293449158 -0.02279321778405 -0.02777334539319
|
|
frms,max,avg= 2.1246943E-02 2.7773345E-02 1.688E-05 7.152E-05 1.208E-04 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.40947052062170 1.17207428524539 1.42816272186789
|
|
2 0.40947052062170 -1.17207428524539 -1.42816272186789
|
|
frms,max,avg= 1.0925617E+00 1.4281627E+00 8.682E-04 3.678E-03 6.211E-03 e/A
|
|
length scales= 10.640000000000 10.640000000000 10.640000000000 bohr
|
|
= 5.630445499398 5.630445499398 5.630445499398 angstroms
|
|
prteigrs : about to open file t72o_DS9_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.15678 Average Vxc (hartree)= -0.37108
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.35004 0.12253 0.15050 0.15678
|
|
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 : 3.55549708504104E+00
|
|
hartree : 7.71414531268081E-01
|
|
xc : -7.58078452380170E+00
|
|
Ewald energy : -9.02427477561960E+00
|
|
psp_core : 1.02189418686274E+00
|
|
local_psp : -1.65757317644503E+00
|
|
spherical_terms : 4.37885520574250E+00
|
|
total_energy : -8.53497146695197E+00
|
|
total_energy_eV : -2.32248384821377E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 9, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -3.46108630049535E-01
|
|
Ewald energy : -9.02427477561960E+00
|
|
psp_core : 1.02189418686274E+00
|
|
xc_dc : -4.32299131594972E+00
|
|
spherical_terms : 4.13298378984917E+00
|
|
total_energy_dc : -8.53849674490694E+00
|
|
total_energy_dc_eV : -2.32344312513023E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -9.39579813E-04 sigma(3 2)= 1.91143092E-05
|
|
sigma(2 2)= -1.10161599E-03 sigma(3 1)= 4.97675989E-04
|
|
sigma(3 3)= -1.09831920E-03 sigma(2 1)= 4.42745221E-04
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 3.0789E+01 GPa]
|
|
- sigma(1 1)= -2.76433878E+01 sigma(3 2)= 5.62362297E-01
|
|
- sigma(2 2)= -3.24106558E+01 sigma(3 1)= 1.46421306E+01
|
|
- sigma(3 3)= -3.23136611E+01 sigma(2 1)= 1.30260119E+01
|
|
|
|
--- NONLOP YLM COUNTERS -----------------------------------------------------
|
|
Number of Calls in nonlop_ylm : NC = 2
|
|
total Number of Bands : NB = 32
|
|
| total count (TC) | TC/NC | TC/NC/NB
|
|
-----------------------------------------------------------------------------
|
|
opernla_ylm | 2568 | 1284 | 40.1
|
|
opernlb_ylm_mv(dgemv)| 1608 | 804 | 25.1
|
|
-----------------------------------------------------------------------------
|
|
|
|
--- FFT COUNTERS ------------------------------------------------------------
|
|
total Number of Bands : NB = 32
|
|
| total count (TC) | TC/NB
|
|
-----------------------------------------------------------------------------
|
|
fourdp | 45 |
|
|
fourwf | 2216 | 69.2
|
|
-----------------------------------------------------------------------------
|
|
|
|
================================================================================
|
|
== DATASET 10 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 10, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 40, }
|
|
cutoff_energies: {ecut: 3.5, pawecutdg: 7.0, }
|
|
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 4.2560000 5.3200000 G(1)= -0.1146158 0.0916926 0.1146158
|
|
R(2)= 5.3200000 0.0000000 5.3200000 G(2)= 0.0962773 -0.1146158 0.0916926
|
|
R(3)= 5.3200000 5.3200000 1.0640000 G(3)= 0.0916926 0.1146158 -0.0916926
|
|
Unit cell volume ucvol= 2.4693278E+02 bohr^3
|
|
Angles (23,13,12)= 5.35523176E+01 5.68578887E+01 5.64848383E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 15 15
|
|
ecut(hartree)= 3.500 => boxcut(ratio)= 2.09700
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 20
|
|
ecut(hartree)= 7.000 => boxcut(ratio)= 2.01527
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 78.125 78.099
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 10, }
|
|
solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-12, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -8.5589047786389 -8.559E+00 1.250E-02 6.348E-01
|
|
ETOT 2 -8.5412407417441 1.766E-02 6.623E-07 8.445E-02
|
|
ETOT 3 -8.5384937727217 2.747E-03 1.123E-05 3.569E-03
|
|
ETOT 4 -8.5384890750660 4.698E-06 2.495E-07 2.827E-04
|
|
ETOT 5 -8.5384967449070 -7.670E-06 2.975E-08 1.713E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -9.39579813E-04 sigma(3 2)= 1.91143092E-05
|
|
sigma(2 2)= -1.10161599E-03 sigma(3 1)= 4.97675989E-04
|
|
sigma(3 3)= -1.09831920E-03 sigma(2 1)= 4.42745221E-04
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 5 was not enough SCF cycles to converge;
|
|
density residual= 1.713E-05 exceeds tolvrs= 1.000E-12
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 10, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 4.2560000, 5.3200000, ]
|
|
- [ 5.3200000, 0.0000000, 5.3200000, ]
|
|
- [ 5.3200000, 5.3200000, 1.0640000, ]
|
|
lattice_lengths: [ 6.81292, 7.52362, 7.59848, ]
|
|
lattice_angles: [ 53.552, 56.858, 56.485, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.4693278E+02
|
|
convergence: {deltae: -7.670E-06, res2: 1.713E-05, residm: 2.975E-08, diffor: null, }
|
|
etotal : -8.53849674E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.56777300E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -9.39579813E-04, 4.42745221E-04, 4.97675989E-04, ]
|
|
- [ 4.42745221E-04, -1.10161599E-03, 1.91143092E-05, ]
|
|
- [ 4.97675989E-04, 1.91143092E-05, -1.09831920E-03, ]
|
|
pressure_GPa: 3.0789E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
- [ 2.4000E-01, 2.5000E-01, 2.6000E-01, As]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -7.96293449E-03, 2.27932178E-02, 2.77733454E-02, ]
|
|
- [ 7.96293449E-03, -2.27932178E-02, -2.77733454E-02, ]
|
|
force_length_stats: {min: 3.68007855E-02, max: 3.68007855E-02, mean: 3.68007855E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 1.90363 0.85073514
|
|
2 2.10392 3.11681977
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = -0.401261178373993
|
|
Compensation charge over fine fft grid = -0.401397347956238
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
0.36086 -0.02248 -0.00005 -0.00005 0.00002 0.00190 0.00275 -0.00024
|
|
-0.02248 49.89621 0.00072 0.00092 -0.00017 -0.05244 -0.07416 0.00767
|
|
-0.00005 0.00072 0.07869 -0.00000 -0.00003 -0.11618 0.00006 0.00045
|
|
-0.00005 0.00092 -0.00000 0.07869 -0.00004 0.00006 -0.11620 0.00051
|
|
0.00002 -0.00017 -0.00003 -0.00004 0.07869 0.00045 0.00051 -0.11637
|
|
0.00190 -0.05244 -0.11618 0.00006 0.00045 35.99927 -0.00798 -0.03027
|
|
0.00275 -0.07416 0.00006 -0.11620 0.00051 -0.00798 35.99679 -0.03756
|
|
-0.00024 0.00767 0.00045 0.00051 -0.11637 -0.03027 -0.03756 36.03296
|
|
Atom # 2
|
|
-0.02211 -0.06785 0.00003 0.00002 -0.00003 0.00012 0.00008 -0.00011
|
|
-0.06785 -1.94332 0.00033 0.00023 -0.00030 0.00127 0.00093 -0.00114
|
|
0.00003 0.00033 -0.08106 0.00000 -0.00000 -0.27026 0.00001 -0.00000
|
|
0.00002 0.00023 0.00000 -0.08106 -0.00001 0.00001 -0.27026 -0.00003
|
|
-0.00003 -0.00030 -0.00000 -0.00001 -0.08102 -0.00000 -0.00003 -0.27013
|
|
0.00012 0.00127 -0.27026 0.00001 -0.00000 -0.98971 0.00005 0.00002
|
|
0.00008 0.00093 0.00001 -0.27026 -0.00003 0.00005 -0.98971 -0.00009
|
|
-0.00011 -0.00114 -0.00000 -0.00003 -0.27013 0.00002 -0.00009 -0.98921
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
1.09935 0.00042 -0.06922 -0.09604 0.01067 0.00016 0.00022 -0.00002
|
|
0.00042 0.00000 0.00000 -0.00008 -0.00010 -0.00000 -0.00000 0.00000
|
|
-0.06922 0.00000 1.06618 -0.03017 -0.12382 -0.00078 0.00006 0.00015
|
|
-0.09604 -0.00008 -0.03017 1.05676 -0.15149 0.00004 -0.00078 0.00018
|
|
0.01067 -0.00010 -0.12382 -0.15149 1.19379 0.00014 0.00018 -0.00096
|
|
0.00016 -0.00000 -0.00078 0.00004 0.00014 0.00000 -0.00000 -0.00000
|
|
0.00022 -0.00000 0.00006 -0.00078 0.00018 -0.00000 0.00000 -0.00000
|
|
-0.00002 0.00000 0.00015 0.00018 -0.00096 -0.00000 -0.00000 0.00000
|
|
Atom # 2
|
|
1.52013 0.00391 0.04354 0.05995 -0.00280 -0.00567 -0.00837 -0.00085
|
|
0.00391 0.00006 -0.00285 -0.00456 0.00023 0.00014 0.00023 -0.00002
|
|
0.04354 -0.00285 2.27812 -0.03255 -0.10573 -0.11645 0.00631 0.00678
|
|
0.05995 -0.00456 -0.03255 2.27859 -0.10880 0.00493 -0.11751 0.00644
|
|
-0.00280 0.00023 -0.10573 -0.10880 2.29596 0.00520 0.00563 -0.12960
|
|
-0.00567 0.00014 -0.11645 0.00493 0.00520 0.00692 -0.00044 -0.00044
|
|
-0.00837 0.00023 0.00631 -0.11751 0.00563 -0.00044 0.00694 -0.00047
|
|
-0.00085 -0.00002 0.00678 0.00644 -0.12960 -0.00044 -0.00047 0.00809
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.712E-09; max= 29.754E-09
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.240000000000 0.250000000000 0.260000000000
|
|
rms dE/dt= 1.6611E-01; max dE/dt= 2.4382E-01; dE/dt below (all hartree)
|
|
1 -0.245709046329 -0.106123727837 -0.109046757559
|
|
2 0.243815218429 0.104659044154 0.107849135667
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.43576360234639 1.27248068286386 1.52585073033675
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00796293449157 0.02279321778388 0.02777334539296
|
|
2 0.00796293449157 -0.02279321778388 -0.02777334539296
|
|
frms,max,avg= 2.1246943E-02 2.7773345E-02 1.688E-05 7.152E-05 1.208E-04 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.40947052062096 1.17207428523664 1.42816272185620
|
|
2 0.40947052062096 -1.17207428523664 -1.42816272185620
|
|
frms,max,avg= 1.0925617E+00 1.4281627E+00 8.682E-04 3.678E-03 6.211E-03 e/A
|
|
length scales= 10.640000000000 10.640000000000 10.640000000000 bohr
|
|
= 5.630445499398 5.630445499398 5.630445499398 angstroms
|
|
prteigrs : about to open file t72o_DS10_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.15678 Average Vxc (hartree)= -0.37108
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.35004 0.12253 0.15050 0.15678
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 10, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.55549708503769E+00
|
|
hartree : 7.71414531269418E-01
|
|
xc : -7.58078452380226E+00
|
|
Ewald energy : -9.02427477561960E+00
|
|
psp_core : 1.02189418686274E+00
|
|
local_psp : -1.65757317644406E+00
|
|
spherical_terms : 4.37885520574021E+00
|
|
total_energy : -8.53497146695587E+00
|
|
total_energy_eV : -2.32248384821483E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 10, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -3.46108630046188E-01
|
|
Ewald energy : -9.02427477561960E+00
|
|
psp_core : 1.02189418686274E+00
|
|
xc_dc : -4.32299131595093E+00
|
|
spherical_terms : 4.13298378984696E+00
|
|
total_energy_dc : -8.53849674490701E+00
|
|
total_energy_dc_eV : -2.32344312513025E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -9.39579813E-04 sigma(3 2)= 1.91143092E-05
|
|
sigma(2 2)= -1.10161599E-03 sigma(3 1)= 4.97675989E-04
|
|
sigma(3 3)= -1.09831920E-03 sigma(2 1)= 4.42745221E-04
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 3.0789E+01 GPa]
|
|
- sigma(1 1)= -2.76433878E+01 sigma(3 2)= 5.62362297E-01
|
|
- sigma(2 2)= -3.24106558E+01 sigma(3 1)= 1.46421306E+01
|
|
- sigma(3 3)= -3.23136611E+01 sigma(2 1)= 1.30260119E+01
|
|
|
|
--- NONLOP YLM COUNTERS -----------------------------------------------------
|
|
Number of Calls in nonlop_ylm : NC = 2
|
|
total Number of Bands : NB = 32
|
|
| total count (TC) | TC/NC | TC/NC/NB
|
|
-----------------------------------------------------------------------------
|
|
opernla_ylm | 640 | 320 | 10.0
|
|
opernla_ylm_mv(dgemv)| 2376 | 1188 | 37.1
|
|
opernlb_ylm_mv(dgemv)| 3984 | 1992 | 62.2
|
|
-----------------------------------------------------------------------------
|
|
|
|
--- FFT COUNTERS ------------------------------------------------------------
|
|
total Number of Bands : NB = 32
|
|
| total count (TC) | TC/NB
|
|
-----------------------------------------------------------------------------
|
|
fourdp | 45 |
|
|
fourwf | 2216 | 69.2
|
|
-----------------------------------------------------------------------------
|
|
|
|
================================================================================
|
|
== DATASET 11 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 11, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 40, }
|
|
cutoff_energies: {ecut: 3.5, pawecutdg: 7.0, }
|
|
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 4.2560000 5.3200000 G(1)= -0.1146158 0.0916926 0.1146158
|
|
R(2)= 5.3200000 0.0000000 5.3200000 G(2)= 0.0962773 -0.1146158 0.0916926
|
|
R(3)= 5.3200000 5.3200000 1.0640000 G(3)= 0.0916926 0.1146158 -0.0916926
|
|
Unit cell volume ucvol= 2.4693278E+02 bohr^3
|
|
Angles (23,13,12)= 5.35523176E+01 5.68578887E+01 5.64848383E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 15 15
|
|
ecut(hartree)= 3.500 => boxcut(ratio)= 2.09700
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 20
|
|
ecut(hartree)= 7.000 => boxcut(ratio)= 2.01527
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 78.125 78.099
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 11, }
|
|
solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-12, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -8.5589047786389 -8.559E+00 1.250E-02 6.348E-01
|
|
ETOT 2 -8.5412407417440 1.766E-02 6.623E-07 8.445E-02
|
|
ETOT 3 -8.5384937727216 2.747E-03 1.123E-05 3.569E-03
|
|
ETOT 4 -8.5384890750660 4.698E-06 2.495E-07 2.827E-04
|
|
ETOT 5 -8.5384967449071 -7.670E-06 2.975E-08 1.713E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -9.39579813E-04 sigma(3 2)= 1.91143092E-05
|
|
sigma(2 2)= -1.10161599E-03 sigma(3 1)= 4.97675989E-04
|
|
sigma(3 3)= -1.09831920E-03 sigma(2 1)= 4.42745221E-04
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 5 was not enough SCF cycles to converge;
|
|
density residual= 1.713E-05 exceeds tolvrs= 1.000E-12
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 11, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 4.2560000, 5.3200000, ]
|
|
- [ 5.3200000, 0.0000000, 5.3200000, ]
|
|
- [ 5.3200000, 5.3200000, 1.0640000, ]
|
|
lattice_lengths: [ 6.81292, 7.52362, 7.59848, ]
|
|
lattice_angles: [ 53.552, 56.858, 56.485, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.4693278E+02
|
|
convergence: {deltae: -7.670E-06, res2: 1.713E-05, residm: 2.975E-08, diffor: null, }
|
|
etotal : -8.53849674E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.56777300E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -9.39579813E-04, 4.42745221E-04, 4.97675989E-04, ]
|
|
- [ 4.42745221E-04, -1.10161599E-03, 1.91143092E-05, ]
|
|
- [ 4.97675989E-04, 1.91143092E-05, -1.09831920E-03, ]
|
|
pressure_GPa: 3.0789E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
- [ 2.4000E-01, 2.5000E-01, 2.6000E-01, As]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -7.96293449E-03, 2.27932178E-02, 2.77733454E-02, ]
|
|
- [ 7.96293449E-03, -2.27932178E-02, -2.77733454E-02, ]
|
|
force_length_stats: {min: 3.68007855E-02, max: 3.68007855E-02, mean: 3.68007855E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 1.90363 0.85073514
|
|
2 2.10392 3.11681977
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = -0.401261178373304
|
|
Compensation charge over fine fft grid = -0.401397347956144
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
0.36086 -0.02248 -0.00005 -0.00005 0.00002 0.00190 0.00275 -0.00024
|
|
-0.02248 49.89621 0.00072 0.00092 -0.00017 -0.05244 -0.07416 0.00767
|
|
-0.00005 0.00072 0.07869 -0.00000 -0.00003 -0.11618 0.00006 0.00045
|
|
-0.00005 0.00092 -0.00000 0.07869 -0.00004 0.00006 -0.11620 0.00051
|
|
0.00002 -0.00017 -0.00003 -0.00004 0.07869 0.00045 0.00051 -0.11637
|
|
0.00190 -0.05244 -0.11618 0.00006 0.00045 35.99927 -0.00798 -0.03027
|
|
0.00275 -0.07416 0.00006 -0.11620 0.00051 -0.00798 35.99679 -0.03756
|
|
-0.00024 0.00767 0.00045 0.00051 -0.11637 -0.03027 -0.03756 36.03296
|
|
Atom # 2
|
|
-0.02211 -0.06785 0.00003 0.00002 -0.00003 0.00012 0.00008 -0.00011
|
|
-0.06785 -1.94332 0.00033 0.00023 -0.00030 0.00127 0.00093 -0.00114
|
|
0.00003 0.00033 -0.08106 0.00000 -0.00000 -0.27026 0.00001 -0.00000
|
|
0.00002 0.00023 0.00000 -0.08106 -0.00001 0.00001 -0.27026 -0.00003
|
|
-0.00003 -0.00030 -0.00000 -0.00001 -0.08102 -0.00000 -0.00003 -0.27013
|
|
0.00012 0.00127 -0.27026 0.00001 -0.00000 -0.98971 0.00005 0.00002
|
|
0.00008 0.00093 0.00001 -0.27026 -0.00003 0.00005 -0.98971 -0.00009
|
|
-0.00011 -0.00114 -0.00000 -0.00003 -0.27013 0.00002 -0.00009 -0.98921
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
1.09935 0.00042 -0.06922 -0.09604 0.01067 0.00016 0.00022 -0.00002
|
|
0.00042 0.00000 0.00000 -0.00008 -0.00010 -0.00000 -0.00000 0.00000
|
|
-0.06922 0.00000 1.06618 -0.03017 -0.12382 -0.00078 0.00006 0.00015
|
|
-0.09604 -0.00008 -0.03017 1.05676 -0.15149 0.00004 -0.00078 0.00018
|
|
0.01067 -0.00010 -0.12382 -0.15149 1.19379 0.00014 0.00018 -0.00096
|
|
0.00016 -0.00000 -0.00078 0.00004 0.00014 0.00000 -0.00000 -0.00000
|
|
0.00022 -0.00000 0.00006 -0.00078 0.00018 -0.00000 0.00000 -0.00000
|
|
-0.00002 0.00000 0.00015 0.00018 -0.00096 -0.00000 -0.00000 0.00000
|
|
Atom # 2
|
|
1.52013 0.00391 0.04354 0.05995 -0.00280 -0.00567 -0.00837 -0.00085
|
|
0.00391 0.00006 -0.00285 -0.00456 0.00023 0.00014 0.00023 -0.00002
|
|
0.04354 -0.00285 2.27812 -0.03255 -0.10573 -0.11645 0.00631 0.00678
|
|
0.05995 -0.00456 -0.03255 2.27859 -0.10880 0.00493 -0.11751 0.00644
|
|
-0.00280 0.00023 -0.10573 -0.10880 2.29596 0.00520 0.00563 -0.12960
|
|
-0.00567 0.00014 -0.11645 0.00493 0.00520 0.00692 -0.00044 -0.00044
|
|
-0.00837 0.00023 0.00631 -0.11751 0.00563 -0.00044 0.00694 -0.00047
|
|
-0.00085 -0.00002 0.00678 0.00644 -0.12960 -0.00044 -0.00047 0.00809
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.712E-09; max= 29.754E-09
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.240000000000 0.250000000000 0.260000000000
|
|
rms dE/dt= 1.6611E-01; max dE/dt= 2.4382E-01; dE/dt below (all hartree)
|
|
1 -0.245709046329 -0.106123727838 -0.109046757560
|
|
2 0.243815218430 0.104659044155 0.107849135668
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.43576360234639 1.27248068286386 1.52585073033675
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00796293449155 0.02279321778395 0.02777334539311
|
|
2 0.00796293449155 -0.02279321778395 -0.02777334539311
|
|
frms,max,avg= 2.1246943E-02 2.7773345E-02 1.688E-05 7.152E-05 1.208E-04 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.40947052061988 1.17207428524062 1.42816272186379
|
|
2 0.40947052061988 -1.17207428524062 -1.42816272186379
|
|
frms,max,avg= 1.0925617E+00 1.4281627E+00 8.682E-04 3.678E-03 6.211E-03 e/A
|
|
length scales= 10.640000000000 10.640000000000 10.640000000000 bohr
|
|
= 5.630445499398 5.630445499398 5.630445499398 angstroms
|
|
prteigrs : about to open file t72o_DS11_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.15678 Average Vxc (hartree)= -0.37108
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.35004 0.12253 0.15050 0.15678
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 11, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.55549708503984E+00
|
|
hartree : 7.71414531268448E-01
|
|
xc : -7.58078452380127E+00
|
|
Ewald energy : -9.02427477561960E+00
|
|
psp_core : 1.02189418686274E+00
|
|
local_psp : -1.65757317644396E+00
|
|
spherical_terms : 4.37885520574246E+00
|
|
total_energy : -8.53497146695133E+00
|
|
total_energy_eV : -2.32248384821360E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 11, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -3.46108630048831E-01
|
|
Ewald energy : -9.02427477561960E+00
|
|
psp_core : 1.02189418686274E+00
|
|
xc_dc : -4.32299131595002E+00
|
|
spherical_terms : 4.13298378984864E+00
|
|
total_energy_dc : -8.53849674490707E+00
|
|
total_energy_dc_eV : -2.32344312513027E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -9.39579813E-04 sigma(3 2)= 1.91143092E-05
|
|
sigma(2 2)= -1.10161599E-03 sigma(3 1)= 4.97675989E-04
|
|
sigma(3 3)= -1.09831920E-03 sigma(2 1)= 4.42745221E-04
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 3.0789E+01 GPa]
|
|
- sigma(1 1)= -2.76433878E+01 sigma(3 2)= 5.62362297E-01
|
|
- sigma(2 2)= -3.24106558E+01 sigma(3 1)= 1.46421306E+01
|
|
- sigma(3 3)= -3.23136611E+01 sigma(2 1)= 1.30260119E+01
|
|
|
|
--- NONLOP YLM COUNTERS -----------------------------------------------------
|
|
Number of Calls in nonlop_ylm : NC = 2
|
|
total Number of Bands : NB = 32
|
|
| total count (TC) | TC/NC | TC/NC/NB
|
|
-----------------------------------------------------------------------------
|
|
opernla_ylm | 640 | 320 | 10.0
|
|
opernla_ylm_mv | 2376 | 1188 | 37.1
|
|
opernlb_ylm_mv | 3984 | 1992 | 62.2
|
|
-----------------------------------------------------------------------------
|
|
|
|
--- FFT COUNTERS ------------------------------------------------------------
|
|
total Number of Bands : NB = 32
|
|
| total count (TC) | TC/NB
|
|
-----------------------------------------------------------------------------
|
|
fourdp | 45 |
|
|
fourwf | 2216 | 69.2
|
|
-----------------------------------------------------------------------------
|
|
|
|
================================================================================
|
|
== DATASET 12 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 12, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 40, }
|
|
cutoff_energies: {ecut: 3.5, pawecutdg: 7.0, }
|
|
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 4.2560000 5.3200000 G(1)= -0.1146158 0.0916926 0.1146158
|
|
R(2)= 5.3200000 0.0000000 5.3200000 G(2)= 0.0962773 -0.1146158 0.0916926
|
|
R(3)= 5.3200000 5.3200000 1.0640000 G(3)= 0.0916926 0.1146158 -0.0916926
|
|
Unit cell volume ucvol= 2.4693278E+02 bohr^3
|
|
Angles (23,13,12)= 5.35523176E+01 5.68578887E+01 5.64848383E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 15 15
|
|
ecut(hartree)= 3.500 => boxcut(ratio)= 2.09700
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 20
|
|
ecut(hartree)= 7.000 => boxcut(ratio)= 2.01527
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 78.125 78.099
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 12, }
|
|
solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-12, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -8.5589047786389 -8.559E+00 1.250E-02 6.348E-01
|
|
ETOT 2 -8.5412407417441 1.766E-02 6.623E-07 8.445E-02
|
|
ETOT 3 -8.5384937727217 2.747E-03 1.123E-05 3.569E-03
|
|
ETOT 4 -8.5384890750660 4.698E-06 2.495E-07 2.827E-04
|
|
ETOT 5 -8.5384967449072 -7.670E-06 2.975E-08 1.713E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -9.39579813E-04 sigma(3 2)= 1.91143092E-05
|
|
sigma(2 2)= -1.10161599E-03 sigma(3 1)= 4.97675989E-04
|
|
sigma(3 3)= -1.09831920E-03 sigma(2 1)= 4.42745221E-04
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 5 was not enough SCF cycles to converge;
|
|
density residual= 1.713E-05 exceeds tolvrs= 1.000E-12
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 12, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 4.2560000, 5.3200000, ]
|
|
- [ 5.3200000, 0.0000000, 5.3200000, ]
|
|
- [ 5.3200000, 5.3200000, 1.0640000, ]
|
|
lattice_lengths: [ 6.81292, 7.52362, 7.59848, ]
|
|
lattice_angles: [ 53.552, 56.858, 56.485, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.4693278E+02
|
|
convergence: {deltae: -7.670E-06, res2: 1.713E-05, residm: 2.975E-08, diffor: null, }
|
|
etotal : -8.53849674E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.56777300E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -9.39579813E-04, 4.42745221E-04, 4.97675989E-04, ]
|
|
- [ 4.42745221E-04, -1.10161599E-03, 1.91143092E-05, ]
|
|
- [ 4.97675989E-04, 1.91143092E-05, -1.09831920E-03, ]
|
|
pressure_GPa: 3.0789E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
- [ 2.4000E-01, 2.5000E-01, 2.6000E-01, As]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -7.96293449E-03, 2.27932178E-02, 2.77733454E-02, ]
|
|
- [ 7.96293449E-03, -2.27932178E-02, -2.77733454E-02, ]
|
|
force_length_stats: {min: 3.68007855E-02, max: 3.68007855E-02, mean: 3.68007855E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 1.90363 0.85073514
|
|
2 2.10392 3.11681977
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = -0.401261178372683
|
|
Compensation charge over fine fft grid = -0.401397347956327
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
0.36086 -0.02248 -0.00005 -0.00005 0.00002 0.00190 0.00275 -0.00024
|
|
-0.02248 49.89621 0.00072 0.00092 -0.00017 -0.05244 -0.07416 0.00767
|
|
-0.00005 0.00072 0.07869 -0.00000 -0.00003 -0.11618 0.00006 0.00045
|
|
-0.00005 0.00092 -0.00000 0.07869 -0.00004 0.00006 -0.11620 0.00051
|
|
0.00002 -0.00017 -0.00003 -0.00004 0.07869 0.00045 0.00051 -0.11637
|
|
0.00190 -0.05244 -0.11618 0.00006 0.00045 35.99927 -0.00798 -0.03027
|
|
0.00275 -0.07416 0.00006 -0.11620 0.00051 -0.00798 35.99679 -0.03756
|
|
-0.00024 0.00767 0.00045 0.00051 -0.11637 -0.03027 -0.03756 36.03296
|
|
Atom # 2
|
|
-0.02211 -0.06785 0.00003 0.00002 -0.00003 0.00012 0.00008 -0.00011
|
|
-0.06785 -1.94332 0.00033 0.00023 -0.00030 0.00127 0.00093 -0.00114
|
|
0.00003 0.00033 -0.08106 0.00000 -0.00000 -0.27026 0.00001 -0.00000
|
|
0.00002 0.00023 0.00000 -0.08106 -0.00001 0.00001 -0.27026 -0.00003
|
|
-0.00003 -0.00030 -0.00000 -0.00001 -0.08102 -0.00000 -0.00003 -0.27013
|
|
0.00012 0.00127 -0.27026 0.00001 -0.00000 -0.98971 0.00005 0.00002
|
|
0.00008 0.00093 0.00001 -0.27026 -0.00003 0.00005 -0.98971 -0.00009
|
|
-0.00011 -0.00114 -0.00000 -0.00003 -0.27013 0.00002 -0.00009 -0.98921
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
1.09935 0.00042 -0.06922 -0.09604 0.01067 0.00016 0.00022 -0.00002
|
|
0.00042 0.00000 0.00000 -0.00008 -0.00010 -0.00000 -0.00000 0.00000
|
|
-0.06922 0.00000 1.06618 -0.03017 -0.12382 -0.00078 0.00006 0.00015
|
|
-0.09604 -0.00008 -0.03017 1.05676 -0.15149 0.00004 -0.00078 0.00018
|
|
0.01067 -0.00010 -0.12382 -0.15149 1.19379 0.00014 0.00018 -0.00096
|
|
0.00016 -0.00000 -0.00078 0.00004 0.00014 0.00000 -0.00000 -0.00000
|
|
0.00022 -0.00000 0.00006 -0.00078 0.00018 -0.00000 0.00000 -0.00000
|
|
-0.00002 0.00000 0.00015 0.00018 -0.00096 -0.00000 -0.00000 0.00000
|
|
Atom # 2
|
|
1.52013 0.00391 0.04354 0.05995 -0.00280 -0.00567 -0.00837 -0.00085
|
|
0.00391 0.00006 -0.00285 -0.00456 0.00023 0.00014 0.00023 -0.00002
|
|
0.04354 -0.00285 2.27812 -0.03255 -0.10573 -0.11645 0.00631 0.00678
|
|
0.05995 -0.00456 -0.03255 2.27859 -0.10880 0.00493 -0.11751 0.00644
|
|
-0.00280 0.00023 -0.10573 -0.10880 2.29596 0.00520 0.00563 -0.12960
|
|
-0.00567 0.00014 -0.11645 0.00493 0.00520 0.00692 -0.00044 -0.00044
|
|
-0.00837 0.00023 0.00631 -0.11751 0.00563 -0.00044 0.00694 -0.00047
|
|
-0.00085 -0.00002 0.00678 0.00644 -0.12960 -0.00044 -0.00047 0.00809
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.712E-09; max= 29.754E-09
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.240000000000 0.250000000000 0.260000000000
|
|
rms dE/dt= 1.6611E-01; max dE/dt= 2.4382E-01; dE/dt below (all hartree)
|
|
1 -0.245709046330 -0.106123727838 -0.109046757560
|
|
2 0.243815218432 0.104659044155 0.107849135669
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.43576360234639 1.27248068286386 1.52585073033675
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00796293449160 0.02279321778411 0.02777334539328
|
|
2 0.00796293449160 -0.02279321778411 -0.02777334539328
|
|
frms,max,avg= 2.1246943E-02 2.7773345E-02 1.688E-05 7.152E-05 1.208E-04 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.40947052062257 1.17207428524841 1.42816272187247
|
|
2 0.40947052062257 -1.17207428524841 -1.42816272187247
|
|
frms,max,avg= 1.0925617E+00 1.4281627E+00 8.682E-04 3.678E-03 6.211E-03 e/A
|
|
length scales= 10.640000000000 10.640000000000 10.640000000000 bohr
|
|
= 5.630445499398 5.630445499398 5.630445499398 angstroms
|
|
prteigrs : about to open file t72o_DS12_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.15678 Average Vxc (hartree)= -0.37108
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.35004 0.12253 0.15050 0.15678
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 12, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.55549708504035E+00
|
|
hartree : 7.71414531268528E-01
|
|
xc : -7.58078452380066E+00
|
|
Ewald energy : -9.02427477561960E+00
|
|
psp_core : 1.02189418686274E+00
|
|
local_psp : -1.65757317644497E+00
|
|
spherical_terms : 4.37885520574508E+00
|
|
total_energy : -8.53497146694854E+00
|
|
total_energy_eV : -2.32248384821284E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 12, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -3.46108630047239E-01
|
|
Ewald energy : -9.02427477561960E+00
|
|
psp_core : 1.02189418686274E+00
|
|
xc_dc : -4.32299131595006E+00
|
|
spherical_terms : 4.13298378984698E+00
|
|
total_energy_dc : -8.53849674490717E+00
|
|
total_energy_dc_eV : -2.32344312513030E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -9.39579813E-04 sigma(3 2)= 1.91143092E-05
|
|
sigma(2 2)= -1.10161599E-03 sigma(3 1)= 4.97675989E-04
|
|
sigma(3 3)= -1.09831920E-03 sigma(2 1)= 4.42745221E-04
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 3.0789E+01 GPa]
|
|
- sigma(1 1)= -2.76433878E+01 sigma(3 2)= 5.62362297E-01
|
|
- sigma(2 2)= -3.24106558E+01 sigma(3 1)= 1.46421306E+01
|
|
- sigma(3 3)= -3.23136611E+01 sigma(2 1)= 1.30260119E+01
|
|
|
|
--- NONLOP YLM COUNTERS -----------------------------------------------------
|
|
Number of Calls in nonlop_ylm : NC = 2
|
|
total Number of Bands : NB = 32
|
|
| total count (TC) | TC/NC | TC/NC/NB
|
|
-----------------------------------------------------------------------------
|
|
opernla_ylm | 3016 | 1508 | 47.1
|
|
opernlb_ylm | 3984 | 1992 | 62.2
|
|
-----------------------------------------------------------------------------
|
|
|
|
--- FFT COUNTERS ------------------------------------------------------------
|
|
total Number of Bands : NB = 32
|
|
| total count (TC) | TC/NB
|
|
-----------------------------------------------------------------------------
|
|
fourdp | 45 |
|
|
fourwf | 2216 | 69.2
|
|
-----------------------------------------------------------------------------
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 1.0640000000E+01 1.0640000000E+01 1.0640000000E+01 Bohr
|
|
amu 2.69815390E+01 7.49215900E+01
|
|
cprj_in_memory1 2
|
|
cprj_in_memory2 2
|
|
cprj_in_memory3 2
|
|
cprj_in_memory4 2
|
|
cprj_in_memory5 2
|
|
cprj_in_memory6 2
|
|
cprj_in_memory7 2
|
|
cprj_in_memory8 2
|
|
cprj_in_memory9 2
|
|
cprj_in_memory10 0
|
|
cprj_in_memory11 0
|
|
cprj_in_memory12 0
|
|
ecut 3.50000000E+00 Hartree
|
|
etotal1 -8.5384967449E+00
|
|
etotal2 -8.5384967449E+00
|
|
etotal3 -8.5384967449E+00
|
|
etotal4 -8.5384967449E+00
|
|
etotal5 -8.5384967449E+00
|
|
etotal6 -8.5384967449E+00
|
|
etotal7 -8.5384967449E+00
|
|
etotal8 -8.5384967449E+00
|
|
etotal9 -8.5384967449E+00
|
|
etotal10 -8.5384967449E+00
|
|
etotal11 -8.5384967449E+00
|
|
etotal12 -8.5384967449E+00
|
|
fcart1 -7.9629344916E-03 2.2793217784E-02 2.7773345393E-02
|
|
7.9629344916E-03 -2.2793217784E-02 -2.7773345393E-02
|
|
fcart2 -7.9629344916E-03 2.2793217784E-02 2.7773345393E-02
|
|
7.9629344916E-03 -2.2793217784E-02 -2.7773345393E-02
|
|
fcart3 -7.9629344917E-03 2.2793217785E-02 2.7773345394E-02
|
|
7.9629344917E-03 -2.2793217785E-02 -2.7773345394E-02
|
|
fcart4 -7.9629344916E-03 2.2793217784E-02 2.7773345393E-02
|
|
7.9629344916E-03 -2.2793217784E-02 -2.7773345393E-02
|
|
fcart5 -7.9629344916E-03 2.2793217784E-02 2.7773345393E-02
|
|
7.9629344916E-03 -2.2793217784E-02 -2.7773345393E-02
|
|
fcart6 -7.9629344916E-03 2.2793217784E-02 2.7773345394E-02
|
|
7.9629344916E-03 -2.2793217784E-02 -2.7773345394E-02
|
|
fcart7 -7.9629344916E-03 2.2793217784E-02 2.7773345393E-02
|
|
7.9629344916E-03 -2.2793217784E-02 -2.7773345393E-02
|
|
fcart8 -7.9629344917E-03 2.2793217785E-02 2.7773345394E-02
|
|
7.9629344917E-03 -2.2793217785E-02 -2.7773345394E-02
|
|
fcart9 -7.9629344916E-03 2.2793217784E-02 2.7773345393E-02
|
|
7.9629344916E-03 -2.2793217784E-02 -2.7773345393E-02
|
|
fcart10 -7.9629344916E-03 2.2793217784E-02 2.7773345393E-02
|
|
7.9629344916E-03 -2.2793217784E-02 -2.7773345393E-02
|
|
fcart11 -7.9629344915E-03 2.2793217784E-02 2.7773345393E-02
|
|
7.9629344915E-03 -2.2793217784E-02 -2.7773345393E-02
|
|
fcart12 -7.9629344916E-03 2.2793217784E-02 2.7773345393E-02
|
|
7.9629344916E-03 -2.2793217784E-02 -2.7773345393E-02
|
|
- fftalg 312
|
|
fft_count 1
|
|
istwfk 2 3 6 7 4 5 8 9
|
|
ixc -1012
|
|
jdtset 1 2 3 4 5 6 7 8 9 10
|
|
11 12
|
|
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kptrlatt 2 0 0 0 2 0 0 0 2
|
|
kptrlen 1.36258484E+01
|
|
P mkmem 8
|
|
natom 2
|
|
nband 4
|
|
ndtset 12
|
|
ngfft 12 15 15
|
|
ngfftdg 18 18 20
|
|
nkpt 8
|
|
nloc_alg1 2
|
|
nloc_alg2 3
|
|
nloc_alg3 4
|
|
nloc_alg4 5
|
|
nloc_alg5 6
|
|
nloc_alg6 7
|
|
nloc_alg7 8
|
|
nloc_alg8 9
|
|
nloc_alg9 10
|
|
nloc_alg10 2
|
|
nloc_alg11 3
|
|
nloc_alg12 4
|
|
nonlop_ylm_count 1
|
|
nstep 5
|
|
nsym 1
|
|
ntypat 2
|
|
occ 2.000000 2.000000 2.000000 2.000000
|
|
pawecutdg 7.00000000E+00 Hartree
|
|
rprim 0.0000000000E+00 4.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 1.0000000000E-01
|
|
spgroup 1
|
|
strten1 -9.3957981257E-04 -1.1016159850E-03 -1.0983192028E-03
|
|
1.9114309190E-05 4.9767598875E-04 4.4274522071E-04
|
|
strten2 -9.3957981255E-04 -1.1016159850E-03 -1.0983192028E-03
|
|
1.9114309189E-05 4.9767598875E-04 4.4274522071E-04
|
|
strten3 -9.3957981259E-04 -1.1016159850E-03 -1.0983192029E-03
|
|
1.9114309190E-05 4.9767598875E-04 4.4274522071E-04
|
|
strten4 -9.3957981257E-04 -1.1016159850E-03 -1.0983192028E-03
|
|
1.9114309190E-05 4.9767598875E-04 4.4274522071E-04
|
|
strten5 -9.3957981255E-04 -1.1016159850E-03 -1.0983192028E-03
|
|
1.9114309189E-05 4.9767598875E-04 4.4274522071E-04
|
|
strten6 -9.3957981257E-04 -1.1016159850E-03 -1.0983192028E-03
|
|
1.9114309190E-05 4.9767598875E-04 4.4274522071E-04
|
|
strten7 -9.3957981255E-04 -1.1016159850E-03 -1.0983192028E-03
|
|
1.9114309189E-05 4.9767598875E-04 4.4274522071E-04
|
|
strten8 -9.3957981259E-04 -1.1016159850E-03 -1.0983192029E-03
|
|
1.9114309190E-05 4.9767598875E-04 4.4274522071E-04
|
|
strten9 -9.3957981255E-04 -1.1016159850E-03 -1.0983192028E-03
|
|
1.9114309189E-05 4.9767598875E-04 4.4274522071E-04
|
|
strten10 -9.3957981256E-04 -1.1016159850E-03 -1.0983192028E-03
|
|
1.9114309190E-05 4.9767598875E-04 4.4274522071E-04
|
|
strten11 -9.3957981256E-04 -1.1016159850E-03 -1.0983192028E-03
|
|
1.9114309190E-05 4.9767598875E-04 4.4274522071E-04
|
|
strten12 -9.3957981256E-04 -1.1016159850E-03 -1.0983192028E-03
|
|
1.9114309190E-05 4.9767598875E-04 4.4274522071E-04
|
|
tolvrs 1.00000000E-12
|
|
typat 1 2
|
|
useylm 1
|
|
wtk 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.4357636023E+00 1.2724806829E+00 1.5258507303E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.7132000000E+00 2.4046400000E+00 2.8834400000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.4000000000E-01 2.5000000000E-01 2.6000000000E-01
|
|
znucl 13.00000 33.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- 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,
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- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
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- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
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- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
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- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
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- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
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- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
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- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
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- Comment: the fifth generic paper describing the ABINIT project.
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- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
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- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
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- The licence allows the authors to put it on the Web.
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
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-
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- [4] ABINIT: Overview, and focus on selected capabilities
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- J. Chem. Phys. 152, 124102 (2020).
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- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
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- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
|
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- G.Brunin, D.Caliste, M.Cote,
|
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- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
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- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
|
|
- A.Martin,
|
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- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
|
|
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
|
|
- Comment: a global overview of ABINIT, with focus on selected capabilities .
|
|
- Note that a version of this paper, that is not formatted for J. Chem. Phys
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
|
|
-
|
|
- [5] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
|
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
|
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
|
- B.Xu, A.Zhou, J.W.Zwanziger.
|
|
- Comment: the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
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- Proc. 0 individual time (sec): cpu= 5.0 wall= 5.3
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================================================================================
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Calculation completed.
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.Delivered 72 WARNINGs and 17 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 5.0 wall= 5.3
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