mirror of https://github.com/abinit/abinit.git
3022 lines
156 KiB
Plaintext
3022 lines
156 KiB
Plaintext
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.Version 10.1.4.5 of ABINIT, released Sep 2024.
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.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ABINIT comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Fri 13 Sep 2024.
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- ( at 19h13 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v7_t60/t60.abi
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- output file -> t60.abo
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- root for input files -> t60i
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- root for output files -> t60o
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- inpspheads : Reading pseudopotential header in XML form from
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- /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit.xml
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- inpspheads : Reading pseudopotential header in XML form from
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- /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_vb.xml
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- inpspheads : Reading pseudopotential header in XML form from
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- /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_kj.xml
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DATASET 1 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 1.
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intxc = 1 ionmov = 0 iscf = 17 lmnmax = 8
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lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
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natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 4
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occopt = 4 xclevel = 2
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- mband = 4 mffmem = 1 mkmem = 2
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mpw = 171 nfft = 4096 nkpt = 2
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 20 nfftf = 8000
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================================================================================
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P This job should need less than 6.063 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.023 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
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================================================================================
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DATASET 2 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 2.
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intxc = 1 ionmov = 0 iscf = 17 lmnmax = 8
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lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
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natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 4
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occopt = 4 xclevel = 2
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- mband = 4 mffmem = 1 mkmem = 2
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mpw = 171 nfft = 4096 nkpt = 2
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 20 nfftf = 8000
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================================================================================
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P This job should need less than 6.063 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.023 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
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================================================================================
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DATASET 3 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 3.
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intxc = 1 ionmov = 0 iscf = 17 lmnmax = 8
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lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
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natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 4
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occopt = 4 xclevel = 2
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- mband = 4 mffmem = 1 mkmem = 2
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mpw = 171 nfft = 4096 nkpt = 2
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 20 nfftf = 8000
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================================================================================
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P This job should need less than 6.063 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.023 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
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================================================================================
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DATASET 4 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 4.
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intxc = 1 ionmov = 0 iscf = 17 lmnmax = 8
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lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
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natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 4
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occopt = 4 xclevel = 2
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- mband = 4 mffmem = 1 mkmem = 2
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mpw = 171 nfft = 4096 nkpt = 2
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 20 nfftf = 8000
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================================================================================
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P This job should need less than 6.063 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.023 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
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================================================================================
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DATASET 5 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 5.
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intxc = 1 ionmov = 0 iscf = 17 lmnmax = 8
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lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
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natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 4
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occopt = 4 xclevel = 2
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- mband = 4 mffmem = 1 mkmem = 2
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mpw = 171 nfft = 4096 nkpt = 2
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 20 nfftf = 8000
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================================================================================
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P This job should need less than 6.063 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.023 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
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================================================================================
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DATASET 6 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 6.
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intxc = 1 ionmov = 0 iscf = 17 lmnmax = 8
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lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
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natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 4
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occopt = 4 xclevel = 2
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- mband = 4 mffmem = 1 mkmem = 2
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mpw = 171 nfft = 4096 nkpt = 2
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 20 nfftf = 8000
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================================================================================
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P This job should need less than 6.063 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.023 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
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================================================================================
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DATASET 7 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 7.
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intxc = 1 ionmov = 0 iscf = 17 lmnmax = 8
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lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
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natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 4
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occopt = 4 xclevel = 2
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- mband = 4 mffmem = 1 mkmem = 2
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mpw = 171 nfft = 4096 nkpt = 2
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 20 nfftf = 8000
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================================================================================
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P This job should need less than 6.063 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.023 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
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================================================================================
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DATASET 8 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 8.
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intxc = 1 ionmov = 0 iscf = 17 lmnmax = 8
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lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
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natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 4
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occopt = 4 xclevel = 2
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- mband = 4 mffmem = 1 mkmem = 2
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mpw = 171 nfft = 4096 nkpt = 2
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 20 nfftf = 8000
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================================================================================
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P This job should need less than 6.063 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.023 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
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================================================================================
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--------------------------------------------------------------------------------
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------------- Echo of variables that govern the present computation ------------
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--------------------------------------------------------------------------------
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-
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- outvars: echo of selected default values
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- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
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-
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- outvars: echo of global parameters not present in the input file
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- max_nthreads = 0
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-
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-outvars: echo values of preprocessed input variables --------
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acell 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 Bohr
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amu 2.69815390E+01 2.69815390E+01 2.69815390E+01
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2.69815390E+01
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ecut 1.00000000E+01 Hartree
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enunit 2
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- fftalg 512
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intxc 1
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ixc 11
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jdtset 1 2 3 4 5 6 7 8
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kpt 1.00000000E+00 1.00000000E+00 1.00000000E+00
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1.00000000E+00 2.00000000E+00 2.00000000E+00
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kptnrm 4.00000000E+00
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kptopt 0
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P mkmem 2
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natom 1
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nband 4
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ndtset 8
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ngfft 16 16 16
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ngfftdg 20 20 20
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nkpt 2
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nline 3
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nstep 10
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nsym 24
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ntypat 4
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occ 2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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occopt 4
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pawecutdg 1.50000000E+01 Hartree
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pawmixdg 1
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rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
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5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
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5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
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spgroup 216
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symrel 1 0 0 0 1 0 0 0 1 0 1 -1 1 0 -1 0 0 -1
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-1 0 0 -1 0 1 -1 1 0 0 -1 1 0 -1 0 1 -1 0
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-1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0
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0 -1 1 1 -1 0 0 -1 0 0 1 -1 0 0 -1 1 0 -1
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0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
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1 0 -1 0 1 -1 0 0 -1 1 -1 0 0 -1 0 0 -1 1
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-1 0 0 -1 1 0 -1 0 1 0 1 0 1 0 0 0 0 1
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0 0 1 0 1 0 1 0 0 1 0 0 0 0 1 0 1 0
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0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0
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-1 0 1 -1 1 0 -1 0 0 0 0 -1 0 1 -1 1 0 -1
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1 0 -1 0 0 -1 0 1 -1 1 -1 0 0 -1 1 0 -1 0
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0 -1 0 1 -1 0 0 -1 1 -1 1 0 -1 0 0 -1 0 1
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tolwfr 1.00000000E-16
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tsmear 5.00000000E-02 Hartree
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typat1 1
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typat2 1
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typat3 2
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typat4 2
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typat5 3
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typat6 3
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typat7 4
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typat8 4
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usexcnhat1 0
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usexcnhat2 1
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usexcnhat3 0
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usexcnhat4 1
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usexcnhat5 0
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usexcnhat6 1
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usexcnhat7 0
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usexcnhat8 1
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useylm 1
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wtk 0.25000 0.75000
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znucl 13.00000 13.00000 13.00000 13.00000
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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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================================================================================
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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: 1, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 171, }
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cutoff_energies: {ecut: 10.0, pawecutdg: 15.0, }
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electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 5.00000000E-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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Exchange-correlation functional for the present dataset will be:
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GGA: Perdew-Burke-Ernzerhof functional - ixc=11
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Citation for XC functional:
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J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
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R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
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R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
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Unit cell volume ucvol= 1.0974400E+02 bohr^3
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Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
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Coarse grid specifications (used for wave-functions):
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
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ecut(hartree)= 10.000 => boxcut(ratio)= 2.09149
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Fine grid specifications (used for densities):
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
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ecut(hartree)= 15.000 => boxcut(ratio)= 2.13462
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--- Pseudopotential description ------------------------------------------------
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- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit
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- Paw atomic data for element Al - Generated by atompaw v3.0.1.4 & AtomPAW2Abinit v3.4.0
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- 13.00000 3.00000 20121127 znucl, zion, pspdat
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7 11 1 0 473 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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Pseudopotential format is: paw5
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basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
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Spheres core radius: rc_sph= 2.01466516
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5 radial meshes are used:
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- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 473 , AA= 0.12205E-02 BB= 0.15866E-01
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- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 468 , AA= 0.12205E-02 BB= 0.15866E-01
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- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 521 , AA= 0.12205E-02 BB= 0.15866E-01
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- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 569 , AA= 0.12205E-02 BB= 0.15866E-01
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- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size= 615 , AA= 0.12205E-02 BB= 0.15866E-01
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Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
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Radius for shape functions = sphere core radius
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Radial grid used for partial waves is grid 1
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Radial grid used for projectors is grid 2
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Radial grid used for (t)core density is grid 3
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Radial grid used for Vloc is grid 4
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Radial grid used for pseudo valence density is grid 5
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Compensation charge density is not taken into account in XC energy/potential
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pspatm: atomic psp has been read and splines computed
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- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit.xml
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit.xml
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- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit.xml
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Pseudopotential format is: paw10
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basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
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Spheres core radius: rc_sph= 2.01466516
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5 radial meshes are used:
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- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 473 , AA= 0.12205E-02 BB= 0.15866E-01
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- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 468 , AA= 0.12205E-02 BB= 0.15866E-01
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- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 521 , AA= 0.12205E-02 BB= 0.15866E-01
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- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 569 , AA= 0.12205E-02 BB= 0.15866E-01
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- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size= 615 , AA= 0.12205E-02 BB= 0.15866E-01
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Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
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Radius for shape functions = 2.01466516
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mmax= 473
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Radial grid used for partial waves is grid 1
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Radial grid used for projectors is grid 2
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Radial grid used for (t)core density is grid 3
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Radial grid used for Vloc is grid 4
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Radial grid used for pseudo valence density is grid 5
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Compensation charge density is not taken into account in XC energy/potential
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pspatm: atomic psp has been read and splines computed
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- pspini: atom type 3 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_vb.xml
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_vb.xml
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- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_vb.xml
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Pseudopotential format is: paw10
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basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
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Spheres core radius: rc_sph= 2.01466516
|
|
5 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 473 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 468 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 521 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 569 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size= 615 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 2.01466516
|
|
mmax= 473
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 3
|
|
Radial grid used for Vloc is grid 4
|
|
Radial grid used for pseudo valence density is grid 5
|
|
Local potential is in "Vbare" format...
|
|
Compensation charge density is not taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
- pspini: atom type 4 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_kj.xml
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_kj.xml
|
|
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_kj.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 2.01466516
|
|
5 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 473 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 468 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 521 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 569 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size= 615 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 2.01466516
|
|
mmax= 473
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 3
|
|
Radial grid used for Vloc is grid 4
|
|
Radial grid used for pseudo valence density is grid 5
|
|
Compensation charge density is not taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
6.24296530E+00 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 168.750 168.704
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 17, nstep: 10, nline: 3, wfoptalg: 10, }
|
|
tolerances: {tolwfr: 1.00E-16, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -2.1022225169253 -2.102E+00 2.693E-02 8.498E-02
|
|
ETOT 2 -2.1027908546095 -5.683E-04 3.172E-04 1.483E-02
|
|
ETOT 3 -2.1027092990181 8.156E-05 5.303E-05 2.112E-04
|
|
ETOT 4 -2.1027042678169 5.031E-06 6.249E-07 5.657E-06
|
|
ETOT 5 -2.1027042855875 -1.777E-08 3.094E-07 3.127E-08
|
|
ETOT 6 -2.1027042865476 -9.601E-10 3.705E-09 2.912E-10
|
|
ETOT 7 -2.1027042865398 7.801E-12 2.142E-09 2.880E-11
|
|
ETOT 8 -2.1027042865340 5.739E-12 2.484E-11 6.468E-13
|
|
ETOT 9 -2.1027042865340 1.732E-14 1.544E-11 6.500E-15
|
|
ETOT 10 -2.1027042865340 -3.064E-14 1.780E-13 9.050E-16
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.10354357E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.10354357E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.10354357E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 10 was not enough SCF cycles to converge;
|
|
maximum residual= 1.780E-13 exceeds tolwfr= 1.000E-16
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.8000000, 3.8000000, ]
|
|
- [ 3.8000000, 0.0000000, 3.8000000, ]
|
|
- [ 3.8000000, 3.8000000, 0.0000000, ]
|
|
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0974400E+02
|
|
convergence: {deltae: -3.064E-14, res2: 9.050E-16, residm: 1.780E-13, diffor: null, }
|
|
etotal : -2.10270429E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.64494707E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.10354357E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -1.10354357E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -1.10354357E-04, ]
|
|
pressure_GPa: 3.2467E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.01467 0.91097655
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = -0.083186207246198
|
|
Compensation charge over fine fft grid = -0.083186539440307
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
0.30820 -0.00319 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00319 12.44460 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.07160 0.00000 0.00000 -0.01660 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.07160 0.00000 0.00000 -0.01660 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.07160 0.00000 0.00000 -0.01660
|
|
0.00000 0.00000 -0.01660 0.00000 0.00000 0.06069 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.01660 0.00000 0.00000 0.06069 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.01660 0.00000 0.00000 0.06069
|
|
|
|
Total pseudopotential strength Dij (eV):
|
|
8.38655 -0.08678 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.08678 338.63491 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.94823 0.00000 0.00000 -0.45184 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.94823 0.00000 0.00000 -0.45184 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.94823 0.00000 0.00000 -0.45184
|
|
0.00000 0.00000 -0.45184 0.00000 0.00000 1.65135 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.45184 0.00000 0.00000 1.65135 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.45184 0.00000 0.00000 1.65135
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
1.37963 0.00331 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00331 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.75161 0.00000 0.00000 -0.00990 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.75161 0.00000 0.00000 -0.00990 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.75161 0.00000 0.00000 -0.00990
|
|
0.00000 0.00000 -0.00990 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.00990 0.00000 0.00000 0.00015 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00990 0.00000 0.00000 0.00015
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 26.595E-15; max= 17.799E-14
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.600000000000 7.600000000000 7.600000000000 bohr
|
|
= 4.021746785284 4.021746785284 4.021746785284 angstroms
|
|
prteigrs : about to open file t60o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.26449 Average Vxc (hartree)= -0.35764
|
|
Eigenvalues (hartree) for nkpt= 2 k points:
|
|
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.07104 0.40596 0.68489 0.68489
|
|
occupation numbers for kpt# 1
|
|
2.00000 0.00033 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fermi (or HOMO) energy (eV) = 7.19727 Average Vxc (eV)= -9.73188
|
|
Eigenvalues ( eV ) for nkpt= 2 k points:
|
|
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-1.93303 11.04674 18.63684 18.63684
|
|
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 : 8.45440372914325E-01
|
|
hartree : 3.84658561882589E-03
|
|
xc : -9.20635720734981E-01
|
|
Ewald energy : -2.71472096493581E+00
|
|
psp_core : 5.68866206409919E-02
|
|
local_psp : 1.27194138957932E-01
|
|
spherical_terms : 5.07283582690327E-01
|
|
internal : -2.09470538484839E+00
|
|
'-kT*entropy' : -7.99891653838008E-03
|
|
total_energy : -2.10270430138677E+00
|
|
total_energy_eV : -5.72174938891085E+01
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 1, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 3.52540102890382E-01
|
|
Ewald energy : -2.71472096493581E+00
|
|
psp_core : 5.68866206409919E-02
|
|
xc_dc : 1.82108551680627E-01
|
|
spherical_terms : 2.84803197281570E-02
|
|
internal : -2.09470536999565E+00
|
|
'-kT*entropy' : -7.99891653838008E-03
|
|
total_energy_dc : -2.10270428653403E+00
|
|
total_energy_dc_eV : -5.72174934849450E+01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.10354357E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.10354357E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.10354357E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 3.2467E+00 GPa]
|
|
- sigma(1 1)= -3.24673672E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -3.24673672E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -3.24673672E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 1, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 171, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: 15.0, }
|
|
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 5.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
|
|
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
|
|
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
|
|
Unit cell volume ucvol= 1.0974400E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.09149
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
|
|
ecut(hartree)= 15.000 => boxcut(ratio)= 2.13462
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit
|
|
- Paw atomic data for element Al - Generated by atompaw v3.0.1.4 & AtomPAW2Abinit v3.4.0
|
|
- 13.00000 3.00000 20121127 znucl, zion, pspdat
|
|
7 11 1 0 473 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
Pseudopotential format is: paw5
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 2.01466516
|
|
5 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 473 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 468 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 521 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 569 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size= 615 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = sphere core radius
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 3
|
|
Radial grid used for Vloc is grid 4
|
|
Radial grid used for pseudo valence density is grid 5
|
|
Compensation charge density is 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/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit.xml
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit.xml
|
|
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 2.01466516
|
|
5 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 473 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 468 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 521 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 569 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size= 615 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 2.01466516
|
|
mmax= 473
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 3
|
|
Radial grid used for Vloc is grid 4
|
|
Radial grid used for pseudo valence density is grid 5
|
|
Compensation charge density is taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
- pspini: atom type 3 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_vb.xml
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_vb.xml
|
|
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_vb.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 2.01466516
|
|
5 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 473 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 468 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 521 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 569 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size= 615 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 2.01466516
|
|
mmax= 473
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 3
|
|
Radial grid used for Vloc is grid 4
|
|
Radial grid used for pseudo valence density is grid 5
|
|
Local potential is in "Vbare" format...
|
|
Compensation charge density is taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
- pspini: atom type 4 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_kj.xml
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_kj.xml
|
|
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_kj.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 2.01466516
|
|
5 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 473 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 468 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 521 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 569 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size= 615 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 2.01466516
|
|
mmax= 473
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 3
|
|
Radial grid used for Vloc is grid 4
|
|
Radial grid used for pseudo valence density is grid 5
|
|
Compensation charge density is taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
5.14873280E+00 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 168.750 168.704
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 17, nstep: 10, nline: 3, wfoptalg: 10, }
|
|
tolerances: {tolwfr: 1.00E-16, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -2.1024570092616 -2.102E+00 2.693E-02 8.612E-02
|
|
ETOT 2 -2.1027899409177 -3.329E-04 3.132E-04 1.496E-02
|
|
ETOT 3 -2.1026608247583 1.291E-04 5.490E-05 1.947E-04
|
|
ETOT 4 -2.1026596334869 1.191E-06 6.391E-07 5.782E-06
|
|
ETOT 5 -2.1026597908129 -1.573E-07 3.237E-07 2.098E-08
|
|
ETOT 6 -2.1026597850407 5.772E-09 3.856E-09 2.462E-10
|
|
ETOT 7 -2.1026597849074 1.333E-10 2.278E-09 2.870E-11
|
|
ETOT 8 -2.1026597850298 -1.224E-10 2.625E-11 4.080E-13
|
|
ETOT 9 -2.1026597850353 -5.479E-12 1.668E-11 9.813E-15
|
|
ETOT 10 -2.1026597850355 -2.895E-13 1.913E-13 2.234E-15
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.10107053E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.10107053E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.10107053E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 10 was not enough SCF cycles to converge;
|
|
maximum residual= 1.913E-13 exceeds tolwfr= 1.000E-16
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.8000000, 3.8000000, ]
|
|
- [ 3.8000000, 0.0000000, 3.8000000, ]
|
|
- [ 3.8000000, 3.8000000, 0.0000000, ]
|
|
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0974400E+02
|
|
convergence: {deltae: -2.895E-13, res2: 2.234E-15, residm: 1.913E-13, diffor: null, }
|
|
etotal : -2.10265979E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.67813589E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.10107053E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -1.10107053E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -1.10107053E-04, ]
|
|
pressure_GPa: 3.2395E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.01467 0.91113588
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = -0.082957261776848
|
|
Compensation charge over fine fft grid = -0.082957592308760
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
0.30928 -0.00876 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00876 12.39510 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.07184 0.00000 0.00000 -0.01514 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.07184 0.00000 0.00000 -0.01514 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.07184 0.00000 0.00000 -0.01514
|
|
0.00000 0.00000 -0.01514 0.00000 0.00000 0.05505 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.01514 0.00000 0.00000 0.05505 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.01514 0.00000 0.00000 0.05505
|
|
|
|
Total pseudopotential strength Dij (eV):
|
|
8.41603 -0.23845 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.23845 337.28786 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.95494 0.00000 0.00000 -0.41208 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.95494 0.00000 0.00000 -0.41208 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.95494 0.00000 0.00000 -0.41208
|
|
0.00000 0.00000 -0.41208 0.00000 0.00000 1.49787 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.41208 0.00000 0.00000 1.49787 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.41208 0.00000 0.00000 1.49787
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
1.37742 0.00363 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00363 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.75091 0.00000 0.00000 -0.01015 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.75091 0.00000 0.00000 -0.01015 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.75091 0.00000 0.00000 -0.01015
|
|
0.00000 0.00000 -0.01015 0.00000 0.00000 0.00016 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.01015 0.00000 0.00000 0.00016 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.01015 0.00000 0.00000 0.00016
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 28.267E-15; max= 19.130E-14
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.600000000000 7.600000000000 7.600000000000 bohr
|
|
= 4.021746785284 4.021746785284 4.021746785284 angstroms
|
|
prteigrs : about to open file t60o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.26781 Average Vxc (hartree)= -0.35513
|
|
Eigenvalues (hartree) for nkpt= 2 k points:
|
|
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.06763 0.40923 0.68804 0.68804
|
|
occupation numbers for kpt# 1
|
|
2.00000 0.00033 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fermi (or HOMO) energy (eV) = 7.28758 Average Vxc (eV)= -9.66345
|
|
Eigenvalues ( eV ) for nkpt= 2 k points:
|
|
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-1.84022 11.13577 18.72255 18.72255
|
|
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 : 8.45560588891087E-01
|
|
hartree : 3.85745174432394E-03
|
|
xc : -8.89540675248209E-01
|
|
Ewald energy : -2.71472096493581E+00
|
|
psp_core : 4.69158478112577E-02
|
|
local_psp : 1.31367856978994E-01
|
|
spherical_terms : 4.81899093704792E-01
|
|
internal : -2.09466080105356E+00
|
|
'-kT*entropy' : -7.99901104116331E-03
|
|
total_energy : -2.10265981209473E+00
|
|
total_energy_eV : -5.72162832739051E+01
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 2, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 3.62602753346433E-01
|
|
Ewald energy : -2.71472096493581E+00
|
|
psp_core : 4.69158478112577E-02
|
|
xc_dc : 1.76468509308361E-01
|
|
spherical_terms : 3.40730804753790E-02
|
|
internal : -2.09466077399438E+00
|
|
'-kT*entropy' : -7.99901104116331E-03
|
|
total_energy_dc : -2.10265978503554E+00
|
|
total_energy_dc_eV : -5.72162825375872E+01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.10107053E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.10107053E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.10107053E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 3.2395E+00 GPa]
|
|
- sigma(1 1)= -3.23946078E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -3.23946078E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -3.23946078E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 1, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 171, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: 15.0, }
|
|
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 5.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
|
|
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
|
|
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
|
|
Unit cell volume ucvol= 1.0974400E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.09149
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
|
|
ecut(hartree)= 15.000 => boxcut(ratio)= 2.13462
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit
|
|
- Paw atomic data for element Al - Generated by atompaw v3.0.1.4 & AtomPAW2Abinit v3.4.0
|
|
- 13.00000 3.00000 20121127 znucl, zion, pspdat
|
|
7 11 1 0 473 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
Pseudopotential format is: paw5
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 2.01466516
|
|
5 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 473 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 468 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 521 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 569 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size= 615 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = sphere core radius
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 3
|
|
Radial grid used for Vloc is grid 4
|
|
Radial grid used for pseudo valence density is grid 5
|
|
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/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit.xml
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit.xml
|
|
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 2.01466516
|
|
5 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 473 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 468 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 521 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 569 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size= 615 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 2.01466516
|
|
mmax= 473
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 3
|
|
Radial grid used for Vloc is grid 4
|
|
Radial grid used for pseudo valence density is grid 5
|
|
Compensation charge density is not taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
- pspini: atom type 3 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_vb.xml
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_vb.xml
|
|
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_vb.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 2.01466516
|
|
5 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 473 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 468 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 521 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 569 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size= 615 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 2.01466516
|
|
mmax= 473
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 3
|
|
Radial grid used for Vloc is grid 4
|
|
Radial grid used for pseudo valence density is grid 5
|
|
Local potential is in "Vbare" format...
|
|
Compensation charge density is not taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
- pspini: atom type 4 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_kj.xml
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_kj.xml
|
|
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_kj.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 2.01466516
|
|
5 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 473 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 468 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 521 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 569 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size= 615 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 2.01466516
|
|
mmax= 473
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 3
|
|
Radial grid used for Vloc is grid 4
|
|
Radial grid used for pseudo valence density is grid 5
|
|
Compensation charge density is not taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
6.24296530E+00 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 168.750 168.704
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 17, nstep: 10, nline: 3, wfoptalg: 10, }
|
|
tolerances: {tolwfr: 1.00E-16, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -2.1022225169242 -2.102E+00 2.693E-02 8.498E-02
|
|
ETOT 2 -2.1027908546083 -5.683E-04 3.172E-04 1.483E-02
|
|
ETOT 3 -2.1027092990170 8.156E-05 5.303E-05 2.112E-04
|
|
ETOT 4 -2.1027042678157 5.031E-06 6.249E-07 5.657E-06
|
|
ETOT 5 -2.1027042855863 -1.777E-08 3.094E-07 3.127E-08
|
|
ETOT 6 -2.1027042865464 -9.601E-10 3.705E-09 2.912E-10
|
|
ETOT 7 -2.1027042865387 7.796E-12 2.142E-09 2.880E-11
|
|
ETOT 8 -2.1027042865329 5.791E-12 2.484E-11 6.468E-13
|
|
ETOT 9 -2.1027042865329 -1.776E-14 1.544E-11 6.500E-15
|
|
ETOT 10 -2.1027042865329 -1.910E-14 1.780E-13 9.050E-16
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.10354357E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.10354357E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.10354357E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 10 was not enough SCF cycles to converge;
|
|
maximum residual= 1.780E-13 exceeds tolwfr= 1.000E-16
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 3, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.8000000, 3.8000000, ]
|
|
- [ 3.8000000, 0.0000000, 3.8000000, ]
|
|
- [ 3.8000000, 3.8000000, 0.0000000, ]
|
|
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0974400E+02
|
|
convergence: {deltae: -1.910E-14, res2: 9.050E-16, residm: 1.780E-13, diffor: null, }
|
|
etotal : -2.10270429E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.64494707E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.10354357E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -1.10354357E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -1.10354357E-04, ]
|
|
pressure_GPa: 3.2467E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.01467 0.91097655
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = -0.083186207245555
|
|
Compensation charge over fine fft grid = -0.083186539439663
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
0.30820 -0.00319 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00319 12.44460 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.07160 0.00000 0.00000 -0.01660 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.07160 0.00000 0.00000 -0.01660 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.07160 0.00000 0.00000 -0.01660
|
|
0.00000 0.00000 -0.01660 0.00000 0.00000 0.06069 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.01660 0.00000 0.00000 0.06069 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.01660 0.00000 0.00000 0.06069
|
|
|
|
Total pseudopotential strength Dij (eV):
|
|
8.38655 -0.08678 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.08678 338.63491 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.94823 0.00000 0.00000 -0.45184 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.94823 0.00000 0.00000 -0.45184 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.94823 0.00000 0.00000 -0.45184
|
|
0.00000 0.00000 -0.45184 0.00000 0.00000 1.65135 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.45184 0.00000 0.00000 1.65135 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.45184 0.00000 0.00000 1.65135
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
1.37963 0.00331 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00331 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.75161 0.00000 0.00000 -0.00990 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.75161 0.00000 0.00000 -0.00990 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.75161 0.00000 0.00000 -0.00990
|
|
0.00000 0.00000 -0.00990 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.00990 0.00000 0.00000 0.00015 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00990 0.00000 0.00000 0.00015
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 26.595E-15; max= 17.799E-14
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.600000000000 7.600000000000 7.600000000000 bohr
|
|
= 4.021746785284 4.021746785284 4.021746785284 angstroms
|
|
prteigrs : about to open file t60o_DS3_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.26449 Average Vxc (hartree)= -0.35764
|
|
Eigenvalues (hartree) for nkpt= 2 k points:
|
|
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.07104 0.40596 0.68489 0.68489
|
|
occupation numbers for kpt# 1
|
|
2.00000 0.00033 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fermi (or HOMO) energy (eV) = 7.19727 Average Vxc (eV)= -9.73188
|
|
Eigenvalues ( eV ) for nkpt= 2 k points:
|
|
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-1.93303 11.04674 18.63684 18.63684
|
|
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 : 8.45440372914362E-01
|
|
hartree : 3.84658561889363E-03
|
|
xc : -9.20635720734684E-01
|
|
Ewald energy : -2.71472096493581E+00
|
|
psp_core : 5.68866206409917E-02
|
|
local_psp : 1.27194138960746E-01
|
|
spherical_terms : 5.07283582688245E-01
|
|
internal : -2.09470538484726E+00
|
|
'-kT*entropy' : -7.99891653837959E-03
|
|
total_energy : -2.10270430138564E+00
|
|
total_energy_eV : -5.72174938890777E+01
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 3, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 3.52540102891489E-01
|
|
Ewald energy : -2.71472096493581E+00
|
|
psp_core : 5.68866206409917E-02
|
|
xc_dc : 1.82108551680562E-01
|
|
spherical_terms : 2.84803197282474E-02
|
|
internal : -2.09470536999452E+00
|
|
'-kT*entropy' : -7.99891653837959E-03
|
|
total_energy_dc : -2.10270428653290E+00
|
|
total_energy_dc_eV : -5.72174934849142E+01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.10354357E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.10354357E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.10354357E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 3.2467E+00 GPa]
|
|
- sigma(1 1)= -3.24673672E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -3.24673672E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -3.24673672E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 4 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 4, }
|
|
dimensions: {natom: 1, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 171, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: 15.0, }
|
|
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 5.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
|
|
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
|
|
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
|
|
Unit cell volume ucvol= 1.0974400E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.09149
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
|
|
ecut(hartree)= 15.000 => boxcut(ratio)= 2.13462
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit
|
|
- Paw atomic data for element Al - Generated by atompaw v3.0.1.4 & AtomPAW2Abinit v3.4.0
|
|
- 13.00000 3.00000 20121127 znucl, zion, pspdat
|
|
7 11 1 0 473 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
Pseudopotential format is: paw5
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 2.01466516
|
|
5 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 473 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 468 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 521 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 569 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size= 615 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = sphere core radius
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 3
|
|
Radial grid used for Vloc is grid 4
|
|
Radial grid used for pseudo valence density is grid 5
|
|
Compensation charge density is 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/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit.xml
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit.xml
|
|
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 2.01466516
|
|
5 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 473 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 468 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 521 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 569 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size= 615 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 2.01466516
|
|
mmax= 473
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 3
|
|
Radial grid used for Vloc is grid 4
|
|
Radial grid used for pseudo valence density is grid 5
|
|
Compensation charge density is taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
- pspini: atom type 3 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_vb.xml
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_vb.xml
|
|
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_vb.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 2.01466516
|
|
5 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 473 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 468 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 521 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 569 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size= 615 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 2.01466516
|
|
mmax= 473
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 3
|
|
Radial grid used for Vloc is grid 4
|
|
Radial grid used for pseudo valence density is grid 5
|
|
Local potential is in "Vbare" format...
|
|
Compensation charge density is taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
- pspini: atom type 4 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_kj.xml
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_kj.xml
|
|
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_kj.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 2.01466516
|
|
5 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 473 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 468 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 521 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 569 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size= 615 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 2.01466516
|
|
mmax= 473
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 3
|
|
Radial grid used for Vloc is grid 4
|
|
Radial grid used for pseudo valence density is grid 5
|
|
Compensation charge density is taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
5.14873280E+00 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 168.750 168.704
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 17, nstep: 10, nline: 3, wfoptalg: 10, }
|
|
tolerances: {tolwfr: 1.00E-16, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -2.1024570092606 -2.102E+00 2.693E-02 8.612E-02
|
|
ETOT 2 -2.1027899409167 -3.329E-04 3.132E-04 1.496E-02
|
|
ETOT 3 -2.1026608247572 1.291E-04 5.490E-05 1.947E-04
|
|
ETOT 4 -2.1026596334859 1.191E-06 6.391E-07 5.782E-06
|
|
ETOT 5 -2.1026597908118 -1.573E-07 3.237E-07 2.098E-08
|
|
ETOT 6 -2.1026597850396 5.772E-09 3.856E-09 2.462E-10
|
|
ETOT 7 -2.1026597849063 1.333E-10 2.278E-09 2.870E-11
|
|
ETOT 8 -2.1026597850287 -1.224E-10 2.625E-11 4.080E-13
|
|
ETOT 9 -2.1026597850342 -5.497E-12 1.668E-11 9.813E-15
|
|
ETOT 10 -2.1026597850345 -2.780E-13 1.913E-13 2.234E-15
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.10107053E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.10107053E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.10107053E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 10 was not enough SCF cycles to converge;
|
|
maximum residual= 1.913E-13 exceeds tolwfr= 1.000E-16
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 4, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.8000000, 3.8000000, ]
|
|
- [ 3.8000000, 0.0000000, 3.8000000, ]
|
|
- [ 3.8000000, 3.8000000, 0.0000000, ]
|
|
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0974400E+02
|
|
convergence: {deltae: -2.780E-13, res2: 2.234E-15, residm: 1.913E-13, diffor: null, }
|
|
etotal : -2.10265979E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.67813589E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.10107053E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -1.10107053E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -1.10107053E-04, ]
|
|
pressure_GPa: 3.2395E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.01467 0.91113588
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = -0.082957261776204
|
|
Compensation charge over fine fft grid = -0.082957592308116
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
0.30928 -0.00876 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00876 12.39510 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.07184 0.00000 0.00000 -0.01514 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.07184 0.00000 0.00000 -0.01514 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.07184 0.00000 0.00000 -0.01514
|
|
0.00000 0.00000 -0.01514 0.00000 0.00000 0.05505 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.01514 0.00000 0.00000 0.05505 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.01514 0.00000 0.00000 0.05505
|
|
|
|
Total pseudopotential strength Dij (eV):
|
|
8.41603 -0.23845 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.23845 337.28786 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.95494 0.00000 0.00000 -0.41208 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.95494 0.00000 0.00000 -0.41208 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.95494 0.00000 0.00000 -0.41208
|
|
0.00000 0.00000 -0.41208 0.00000 0.00000 1.49787 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.41208 0.00000 0.00000 1.49787 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.41208 0.00000 0.00000 1.49787
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
1.37742 0.00363 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00363 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.75091 0.00000 0.00000 -0.01015 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.75091 0.00000 0.00000 -0.01015 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.75091 0.00000 0.00000 -0.01015
|
|
0.00000 0.00000 -0.01015 0.00000 0.00000 0.00016 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.01015 0.00000 0.00000 0.00016 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.01015 0.00000 0.00000 0.00016
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 28.267E-15; max= 19.130E-14
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.600000000000 7.600000000000 7.600000000000 bohr
|
|
= 4.021746785284 4.021746785284 4.021746785284 angstroms
|
|
prteigrs : about to open file t60o_DS4_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.26781 Average Vxc (hartree)= -0.35513
|
|
Eigenvalues (hartree) for nkpt= 2 k points:
|
|
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.06763 0.40923 0.68804 0.68804
|
|
occupation numbers for kpt# 1
|
|
2.00000 0.00033 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fermi (or HOMO) energy (eV) = 7.28758 Average Vxc (eV)= -9.66345
|
|
Eigenvalues ( eV ) for nkpt= 2 k points:
|
|
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-1.84022 11.13577 18.72255 18.72255
|
|
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 : 8.45560588891129E-01
|
|
hartree : 3.85745174439208E-03
|
|
xc : -8.89540675248202E-01
|
|
Ewald energy : -2.71472096493581E+00
|
|
psp_core : 4.69158478112228E-02
|
|
local_psp : 1.31367856981950E-01
|
|
spherical_terms : 4.81899093702808E-01
|
|
internal : -2.09466080105251E+00
|
|
'-kT*entropy' : -7.99901104116282E-03
|
|
total_energy : -2.10265981209367E+00
|
|
total_energy_eV : -5.72162832738764E+01
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 4, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 3.62602753347515E-01
|
|
Ewald energy : -2.71472096493581E+00
|
|
psp_core : 4.69158478112228E-02
|
|
xc_dc : 1.76468509308394E-01
|
|
spherical_terms : 3.40730804753534E-02
|
|
internal : -2.09466077399333E+00
|
|
'-kT*entropy' : -7.99901104116282E-03
|
|
total_energy_dc : -2.10265978503449E+00
|
|
total_energy_dc_eV : -5.72162825375586E+01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.10107053E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.10107053E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.10107053E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 3.2395E+00 GPa]
|
|
- sigma(1 1)= -3.23946078E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -3.23946078E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -3.23946078E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 5 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 5, }
|
|
dimensions: {natom: 1, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 171, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: 15.0, }
|
|
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 5.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
|
|
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
|
|
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
|
|
Unit cell volume ucvol= 1.0974400E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.09149
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
|
|
ecut(hartree)= 15.000 => boxcut(ratio)= 2.13462
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit
|
|
- Paw atomic data for element Al - Generated by atompaw v3.0.1.4 & AtomPAW2Abinit v3.4.0
|
|
- 13.00000 3.00000 20121127 znucl, zion, pspdat
|
|
7 11 1 0 473 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
Pseudopotential format is: paw5
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 2.01466516
|
|
5 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 473 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 468 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 521 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 569 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size= 615 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = sphere core radius
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 3
|
|
Radial grid used for Vloc is grid 4
|
|
Radial grid used for pseudo valence density is grid 5
|
|
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/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit.xml
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit.xml
|
|
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 2.01466516
|
|
5 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 473 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 468 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 521 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 569 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size= 615 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 2.01466516
|
|
mmax= 473
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 3
|
|
Radial grid used for Vloc is grid 4
|
|
Radial grid used for pseudo valence density is grid 5
|
|
Compensation charge density is not taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
- pspini: atom type 3 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_vb.xml
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_vb.xml
|
|
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_vb.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 2.01466516
|
|
5 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 473 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 468 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 521 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 569 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size= 615 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 2.01466516
|
|
mmax= 473
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 3
|
|
Radial grid used for Vloc is grid 4
|
|
Radial grid used for pseudo valence density is grid 5
|
|
Local potential is in "Vbare" format...
|
|
Compensation charge density is not taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
- pspini: atom type 4 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_kj.xml
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_kj.xml
|
|
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_kj.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 2.01466516
|
|
5 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 473 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 468 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 521 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 569 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size= 615 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 2.01466516
|
|
mmax= 473
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 3
|
|
Radial grid used for Vloc is grid 4
|
|
Radial grid used for pseudo valence density is grid 5
|
|
Compensation charge density is not taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
6.24296525E+00 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 168.750 168.704
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 5, }
|
|
solver: {iscf: 17, nstep: 10, nline: 3, wfoptalg: 10, }
|
|
tolerances: {tolwfr: 1.00E-16, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -2.1022225173105 -2.102E+00 2.693E-02 8.498E-02
|
|
ETOT 2 -2.1027908549946 -5.683E-04 3.172E-04 1.483E-02
|
|
ETOT 3 -2.1027092994031 8.156E-05 5.303E-05 2.112E-04
|
|
ETOT 4 -2.1027042682020 5.031E-06 6.249E-07 5.657E-06
|
|
ETOT 5 -2.1027042859726 -1.777E-08 3.094E-07 3.127E-08
|
|
ETOT 6 -2.1027042869327 -9.601E-10 3.705E-09 2.912E-10
|
|
ETOT 7 -2.1027042869248 7.855E-12 2.142E-09 2.880E-11
|
|
ETOT 8 -2.1027042869191 5.725E-12 2.484E-11 6.468E-13
|
|
ETOT 9 -2.1027042869191 -6.661E-15 1.544E-11 6.500E-15
|
|
ETOT 10 -2.1027042869192 -3.242E-14 1.780E-13 9.050E-16
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.10354353E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.10354353E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.10354353E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 10 was not enough SCF cycles to converge;
|
|
maximum residual= 1.780E-13 exceeds tolwfr= 1.000E-16
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 5, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.8000000, 3.8000000, ]
|
|
- [ 3.8000000, 0.0000000, 3.8000000, ]
|
|
- [ 3.8000000, 3.8000000, 0.0000000, ]
|
|
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0974400E+02
|
|
convergence: {deltae: -3.242E-14, res2: 9.050E-16, residm: 1.780E-13, diffor: null, }
|
|
etotal : -2.10270429E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.64494707E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.10354353E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -1.10354353E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -1.10354353E-04, ]
|
|
pressure_GPa: 3.2467E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.01467 0.91097655
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = -0.083186207244847
|
|
Compensation charge over fine fft grid = -0.083186539438956
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
0.30820 -0.00319 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00319 12.44460 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.07160 0.00000 0.00000 -0.01660 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.07160 0.00000 0.00000 -0.01660 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.07160 0.00000 0.00000 -0.01660
|
|
0.00000 0.00000 -0.01660 0.00000 0.00000 0.06069 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.01660 0.00000 0.00000 0.06069 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.01660 0.00000 0.00000 0.06069
|
|
|
|
Total pseudopotential strength Dij (eV):
|
|
8.38655 -0.08678 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.08678 338.63491 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.94823 0.00000 0.00000 -0.45184 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.94823 0.00000 0.00000 -0.45184 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.94823 0.00000 0.00000 -0.45184
|
|
0.00000 0.00000 -0.45184 0.00000 0.00000 1.65135 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.45184 0.00000 0.00000 1.65135 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.45184 0.00000 0.00000 1.65135
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
1.37963 0.00331 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00331 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.75161 0.00000 0.00000 -0.00990 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.75161 0.00000 0.00000 -0.00990 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.75161 0.00000 0.00000 -0.00990
|
|
0.00000 0.00000 -0.00990 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.00990 0.00000 0.00000 0.00015 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00990 0.00000 0.00000 0.00015
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 26.596E-15; max= 17.799E-14
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.600000000000 7.600000000000 7.600000000000 bohr
|
|
= 4.021746785284 4.021746785284 4.021746785284 angstroms
|
|
prteigrs : about to open file t60o_DS5_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.26449 Average Vxc (hartree)= -0.35764
|
|
Eigenvalues (hartree) for nkpt= 2 k points:
|
|
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.07104 0.40596 0.68489 0.68489
|
|
occupation numbers for kpt# 1
|
|
2.00000 0.00033 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fermi (or HOMO) energy (eV) = 7.19727 Average Vxc (eV)= -9.73188
|
|
Eigenvalues ( eV ) for nkpt= 2 k points:
|
|
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-1.93303 11.04674 18.63684 18.63684
|
|
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 : 8.45440372913732E-01
|
|
hartree : 3.84658561886794E-03
|
|
xc : -9.20635720734110E-01
|
|
Ewald energy : -2.71472096493581E+00
|
|
psp_core : 5.68866202404776E-02
|
|
local_psp : 1.27194138967221E-01
|
|
spherical_terms : 5.07283582696108E-01
|
|
internal : -2.09470538523351E+00
|
|
'-kT*entropy' : -7.99891653838198E-03
|
|
total_energy : -2.10270430177190E+00
|
|
total_energy_eV : -5.72174938995883E+01
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 5, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 3.52540102905713E-01
|
|
Ewald energy : -2.71472096493581E+00
|
|
psp_core : 5.68866202404776E-02
|
|
xc_dc : 1.82108551680557E-01
|
|
spherical_terms : 2.84803197282853E-02
|
|
internal : -2.09470537038078E+00
|
|
'-kT*entropy' : -7.99891653838198E-03
|
|
total_energy_dc : -2.10270428691916E+00
|
|
total_energy_dc_eV : -5.72174934954248E+01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.10354353E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.10354353E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.10354353E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 3.2467E+00 GPa]
|
|
- sigma(1 1)= -3.24673661E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -3.24673661E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -3.24673661E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 6 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 6, }
|
|
dimensions: {natom: 1, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 171, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: 15.0, }
|
|
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 5.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
|
|
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
|
|
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
|
|
Unit cell volume ucvol= 1.0974400E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.09149
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
|
|
ecut(hartree)= 15.000 => boxcut(ratio)= 2.13462
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit
|
|
- Paw atomic data for element Al - Generated by atompaw v3.0.1.4 & AtomPAW2Abinit v3.4.0
|
|
- 13.00000 3.00000 20121127 znucl, zion, pspdat
|
|
7 11 1 0 473 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
Pseudopotential format is: paw5
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 2.01466516
|
|
5 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 473 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 468 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 521 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 569 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size= 615 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = sphere core radius
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 3
|
|
Radial grid used for Vloc is grid 4
|
|
Radial grid used for pseudo valence density is grid 5
|
|
Compensation charge density is 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/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit.xml
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit.xml
|
|
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 2.01466516
|
|
5 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 473 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 468 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 521 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 569 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size= 615 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 2.01466516
|
|
mmax= 473
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 3
|
|
Radial grid used for Vloc is grid 4
|
|
Radial grid used for pseudo valence density is grid 5
|
|
Compensation charge density is taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
- pspini: atom type 3 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_vb.xml
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_vb.xml
|
|
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_vb.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 2.01466516
|
|
5 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 473 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 468 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 521 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 569 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size= 615 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 2.01466516
|
|
mmax= 473
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 3
|
|
Radial grid used for Vloc is grid 4
|
|
Radial grid used for pseudo valence density is grid 5
|
|
Local potential is in "Vbare" format...
|
|
Compensation charge density is taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
- pspini: atom type 4 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_kj.xml
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_kj.xml
|
|
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_kj.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 2.01466516
|
|
5 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 473 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 468 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 521 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 569 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size= 615 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 2.01466516
|
|
mmax= 473
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 3
|
|
Radial grid used for Vloc is grid 4
|
|
Radial grid used for pseudo valence density is grid 5
|
|
Compensation charge density is taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
5.14873276E+00 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 168.750 168.704
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 6, }
|
|
solver: {iscf: 17, nstep: 10, nline: 3, wfoptalg: 10, }
|
|
tolerances: {tolwfr: 1.00E-16, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -2.1024570096469 -2.102E+00 2.693E-02 8.612E-02
|
|
ETOT 2 -2.1027899413029 -3.329E-04 3.132E-04 1.496E-02
|
|
ETOT 3 -2.1026608251434 1.291E-04 5.490E-05 1.947E-04
|
|
ETOT 4 -2.1026596338721 1.191E-06 6.391E-07 5.782E-06
|
|
ETOT 5 -2.1026597911980 -1.573E-07 3.237E-07 2.098E-08
|
|
ETOT 6 -2.1026597854259 5.772E-09 3.856E-09 2.462E-10
|
|
ETOT 7 -2.1026597852925 1.334E-10 2.278E-09 2.870E-11
|
|
ETOT 8 -2.1026597854149 -1.225E-10 2.625E-11 4.080E-13
|
|
ETOT 9 -2.1026597854204 -5.468E-12 1.668E-11 9.813E-15
|
|
ETOT 10 -2.1026597854207 -2.842E-13 1.913E-13 2.234E-15
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.10107049E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.10107049E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.10107049E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 10 was not enough SCF cycles to converge;
|
|
maximum residual= 1.913E-13 exceeds tolwfr= 1.000E-16
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 6, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.8000000, 3.8000000, ]
|
|
- [ 3.8000000, 0.0000000, 3.8000000, ]
|
|
- [ 3.8000000, 3.8000000, 0.0000000, ]
|
|
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0974400E+02
|
|
convergence: {deltae: -2.842E-13, res2: 2.234E-15, residm: 1.913E-13, diffor: null, }
|
|
etotal : -2.10265979E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.67813589E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.10107049E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -1.10107049E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -1.10107049E-04, ]
|
|
pressure_GPa: 3.2395E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.01467 0.91113588
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = -0.082957261775511
|
|
Compensation charge over fine fft grid = -0.082957592307425
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
0.30928 -0.00876 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00876 12.39510 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.07184 0.00000 0.00000 -0.01514 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.07184 0.00000 0.00000 -0.01514 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.07184 0.00000 0.00000 -0.01514
|
|
0.00000 0.00000 -0.01514 0.00000 0.00000 0.05505 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.01514 0.00000 0.00000 0.05505 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.01514 0.00000 0.00000 0.05505
|
|
|
|
Total pseudopotential strength Dij (eV):
|
|
8.41603 -0.23845 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.23845 337.28786 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.95494 0.00000 0.00000 -0.41208 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.95494 0.00000 0.00000 -0.41208 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.95494 0.00000 0.00000 -0.41208
|
|
0.00000 0.00000 -0.41208 0.00000 0.00000 1.49787 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.41208 0.00000 0.00000 1.49787 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.41208 0.00000 0.00000 1.49787
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
1.37742 0.00363 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00363 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.75091 0.00000 0.00000 -0.01015 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.75091 0.00000 0.00000 -0.01015 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.75091 0.00000 0.00000 -0.01015
|
|
0.00000 0.00000 -0.01015 0.00000 0.00000 0.00016 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.01015 0.00000 0.00000 0.00016 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.01015 0.00000 0.00000 0.00016
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 28.267E-15; max= 19.130E-14
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.600000000000 7.600000000000 7.600000000000 bohr
|
|
= 4.021746785284 4.021746785284 4.021746785284 angstroms
|
|
prteigrs : about to open file t60o_DS6_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.26781 Average Vxc (hartree)= -0.35513
|
|
Eigenvalues (hartree) for nkpt= 2 k points:
|
|
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.06763 0.40923 0.68804 0.68804
|
|
occupation numbers for kpt# 1
|
|
2.00000 0.00033 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fermi (or HOMO) energy (eV) = 7.28758 Average Vxc (eV)= -9.66345
|
|
Eigenvalues ( eV ) for nkpt= 2 k points:
|
|
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-1.84022 11.13577 18.72255 18.72255
|
|
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 : 8.45560588890565E-01
|
|
hartree : 3.85745174436557E-03
|
|
xc : -8.89540675247960E-01
|
|
Ewald energy : -2.71472096493581E+00
|
|
psp_core : 4.69158474107088E-02
|
|
local_psp : 1.31367856988473E-01
|
|
spherical_terms : 4.81899093710987E-01
|
|
internal : -2.09466080143867E+00
|
|
'-kT*entropy' : -7.99901104116245E-03
|
|
total_energy : -2.10265981247983E+00
|
|
total_energy_eV : -5.72162832843844E+01
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 6, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 3.62602753361824E-01
|
|
Ewald energy : -2.71472096493581E+00
|
|
psp_core : 4.69158474107088E-02
|
|
xc_dc : 1.76468509308449E-01
|
|
spherical_terms : 3.40730804753103E-02
|
|
internal : -2.09466077437952E+00
|
|
'-kT*entropy' : -7.99901104116245E-03
|
|
total_energy_dc : -2.10265978542068E+00
|
|
total_energy_dc_eV : -5.72162825480674E+01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.10107049E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.10107049E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.10107049E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 3.2395E+00 GPa]
|
|
- sigma(1 1)= -3.23946068E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -3.23946068E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -3.23946068E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 7 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 7, }
|
|
dimensions: {natom: 1, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 171, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: 15.0, }
|
|
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 5.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
|
|
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
|
|
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
|
|
Unit cell volume ucvol= 1.0974400E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.09149
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
|
|
ecut(hartree)= 15.000 => boxcut(ratio)= 2.13462
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit
|
|
- Paw atomic data for element Al - Generated by atompaw v3.0.1.4 & AtomPAW2Abinit v3.4.0
|
|
- 13.00000 3.00000 20121127 znucl, zion, pspdat
|
|
7 11 1 0 473 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
Pseudopotential format is: paw5
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 2.01466516
|
|
5 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 473 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 468 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 521 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 569 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size= 615 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = sphere core radius
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 3
|
|
Radial grid used for Vloc is grid 4
|
|
Radial grid used for pseudo valence density is grid 5
|
|
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/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit.xml
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit.xml
|
|
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 2.01466516
|
|
5 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 473 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 468 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 521 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 569 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size= 615 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 2.01466516
|
|
mmax= 473
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 3
|
|
Radial grid used for Vloc is grid 4
|
|
Radial grid used for pseudo valence density is grid 5
|
|
Compensation charge density is not taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
- pspini: atom type 3 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_vb.xml
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_vb.xml
|
|
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_vb.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 2.01466516
|
|
5 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 473 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 468 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 521 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 569 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size= 615 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 2.01466516
|
|
mmax= 473
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 3
|
|
Radial grid used for Vloc is grid 4
|
|
Radial grid used for pseudo valence density is grid 5
|
|
Local potential is in "Vbare" format...
|
|
Compensation charge density is not taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
- pspini: atom type 4 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_kj.xml
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_kj.xml
|
|
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_kj.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 2.01466516
|
|
5 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 473 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 468 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 521 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 569 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size= 615 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 2.01466516
|
|
mmax= 473
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 3
|
|
Radial grid used for Vloc is grid 4
|
|
Radial grid used for pseudo valence density is grid 5
|
|
Compensation charge density is not taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
6.24296488E+00 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 168.750 168.704
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 7, }
|
|
solver: {iscf: 17, nstep: 10, nline: 3, wfoptalg: 10, }
|
|
tolerances: {tolwfr: 1.00E-16, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -2.1022225151632 -2.102E+00 2.693E-02 8.498E-02
|
|
ETOT 2 -2.1027908528420 -5.683E-04 3.172E-04 1.483E-02
|
|
ETOT 3 -2.1027092972442 8.156E-05 5.303E-05 2.112E-04
|
|
ETOT 4 -2.1027042660430 5.031E-06 6.249E-07 5.657E-06
|
|
ETOT 5 -2.1027042838136 -1.777E-08 3.094E-07 3.127E-08
|
|
ETOT 6 -2.1027042847737 -9.601E-10 3.705E-09 2.912E-10
|
|
ETOT 7 -2.1027042847659 7.843E-12 2.142E-09 2.880E-11
|
|
ETOT 8 -2.1027042847602 5.729E-12 2.484E-11 6.468E-13
|
|
ETOT 9 -2.1027042847602 5.329E-15 1.544E-11 6.500E-15
|
|
ETOT 10 -2.1027042847602 -2.887E-14 1.780E-13 9.050E-16
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.10354397E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.10354397E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.10354397E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 10 was not enough SCF cycles to converge;
|
|
maximum residual= 1.780E-13 exceeds tolwfr= 1.000E-16
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 7, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.8000000, 3.8000000, ]
|
|
- [ 3.8000000, 0.0000000, 3.8000000, ]
|
|
- [ 3.8000000, 3.8000000, 0.0000000, ]
|
|
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0974400E+02
|
|
convergence: {deltae: -2.887E-14, res2: 9.050E-16, residm: 1.780E-13, diffor: null, }
|
|
etotal : -2.10270428E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.64494709E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.10354397E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -1.10354397E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -1.10354397E-04, ]
|
|
pressure_GPa: 3.2467E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.01467 0.91097655
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = -0.083186208552352
|
|
Compensation charge over fine fft grid = -0.083186540746467
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
0.30820 -0.00319 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00319 12.44460 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.07160 0.00000 0.00000 -0.01660 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.07160 0.00000 0.00000 -0.01660 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.07160 0.00000 0.00000 -0.01660
|
|
0.00000 0.00000 -0.01660 0.00000 0.00000 0.06069 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.01660 0.00000 0.00000 0.06069 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.01660 0.00000 0.00000 0.06069
|
|
|
|
Total pseudopotential strength Dij (eV):
|
|
8.38655 -0.08678 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.08678 338.63490 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.94823 0.00000 0.00000 -0.45184 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.94823 0.00000 0.00000 -0.45184 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.94823 0.00000 0.00000 -0.45184
|
|
0.00000 0.00000 -0.45184 0.00000 0.00000 1.65135 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.45184 0.00000 0.00000 1.65135 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.45184 0.00000 0.00000 1.65135
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
1.37963 0.00331 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00331 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.75161 0.00000 0.00000 -0.00990 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.75161 0.00000 0.00000 -0.00990 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.75161 0.00000 0.00000 -0.00990
|
|
0.00000 0.00000 -0.00990 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.00990 0.00000 0.00000 0.00015 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00990 0.00000 0.00000 0.00015
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 26.595E-15; max= 17.799E-14
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.600000000000 7.600000000000 7.600000000000 bohr
|
|
= 4.021746785284 4.021746785284 4.021746785284 angstroms
|
|
prteigrs : about to open file t60o_DS7_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.26449 Average Vxc (hartree)= -0.35764
|
|
Eigenvalues (hartree) for nkpt= 2 k points:
|
|
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.07104 0.40596 0.68489 0.68489
|
|
occupation numbers for kpt# 1
|
|
2.00000 0.00033 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fermi (or HOMO) energy (eV) = 7.19727 Average Vxc (eV)= -9.73188
|
|
Eigenvalues ( eV ) for nkpt= 2 k points:
|
|
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-1.93303 11.04674 18.63684 18.63684
|
|
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 : 8.45440371942517E-01
|
|
hartree : 3.84658554050468E-03
|
|
xc : -9.20635721220385E-01
|
|
Ewald energy : -2.71472096493581E+00
|
|
psp_core : 5.68866168341668E-02
|
|
local_psp : 1.27194162840201E-01
|
|
spherical_terms : 5.07283565921538E-01
|
|
internal : -2.09470538307727E+00
|
|
'-kT*entropy' : -7.99891653565648E-03
|
|
total_energy : -2.10270429961292E+00
|
|
total_energy_eV : -5.72174938408397E+01
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 7, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 3.52540108838963E-01
|
|
Ewald energy : -2.71472096493581E+00
|
|
psp_core : 5.68866168341668E-02
|
|
xc_dc : 1.82108551813088E-01
|
|
spherical_terms : 2.84803192250656E-02
|
|
internal : -2.09470536822453E+00
|
|
'-kT*entropy' : -7.99891653565648E-03
|
|
total_energy_dc : -2.10270428476018E+00
|
|
total_energy_dc_eV : -5.72174934366761E+01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.10354397E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.10354397E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.10354397E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 3.2467E+00 GPa]
|
|
- sigma(1 1)= -3.24673791E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -3.24673791E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -3.24673791E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 8 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 8, }
|
|
dimensions: {natom: 1, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 171, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: 15.0, }
|
|
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 5.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
|
|
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
|
|
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
|
|
Unit cell volume ucvol= 1.0974400E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.09149
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
|
|
ecut(hartree)= 15.000 => boxcut(ratio)= 2.13462
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit
|
|
- Paw atomic data for element Al - Generated by atompaw v3.0.1.4 & AtomPAW2Abinit v3.4.0
|
|
- 13.00000 3.00000 20121127 znucl, zion, pspdat
|
|
7 11 1 0 473 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
Pseudopotential format is: paw5
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 2.01466516
|
|
5 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 473 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 468 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 521 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 569 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size= 615 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = sphere core radius
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 3
|
|
Radial grid used for Vloc is grid 4
|
|
Radial grid used for pseudo valence density is grid 5
|
|
Compensation charge density is 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/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit.xml
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit.xml
|
|
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 2.01466516
|
|
5 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 473 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 468 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 521 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 569 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size= 615 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 2.01466516
|
|
mmax= 473
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 3
|
|
Radial grid used for Vloc is grid 4
|
|
Radial grid used for pseudo valence density is grid 5
|
|
Compensation charge density is taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
- pspini: atom type 3 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_vb.xml
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_vb.xml
|
|
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_vb.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 2.01466516
|
|
5 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 473 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 468 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 521 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 569 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size= 615 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 2.01466516
|
|
mmax= 473
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 3
|
|
Radial grid used for Vloc is grid 4
|
|
Radial grid used for pseudo valence density is grid 5
|
|
Local potential is in "Vbare" format...
|
|
Compensation charge density is taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
- pspini: atom type 4 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_kj.xml
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_kj.xml
|
|
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA-PBE-paw.abinit_kj.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 2.01466516
|
|
5 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 473 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 468 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 521 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 569 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size= 615 , AA= 0.12205E-02 BB= 0.15866E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 2.01466516
|
|
mmax= 473
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 3
|
|
Radial grid used for Vloc is grid 4
|
|
Radial grid used for pseudo valence density is grid 5
|
|
Compensation charge density is taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
5.14873238E+00 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 168.750 168.704
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 8, }
|
|
solver: {iscf: 17, nstep: 10, nline: 3, wfoptalg: 10, }
|
|
tolerances: {tolwfr: 1.00E-16, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -2.1024570074861 -2.102E+00 2.693E-02 8.612E-02
|
|
ETOT 2 -2.1027899391200 -3.329E-04 3.132E-04 1.496E-02
|
|
ETOT 3 -2.1026608229541 1.291E-04 5.490E-05 1.947E-04
|
|
ETOT 4 -2.1026596316824 1.191E-06 6.391E-07 5.782E-06
|
|
ETOT 5 -2.1026597890083 -1.573E-07 3.237E-07 2.098E-08
|
|
ETOT 6 -2.1026597832362 5.772E-09 3.856E-09 2.462E-10
|
|
ETOT 7 -2.1026597831029 1.333E-10 2.278E-09 2.870E-11
|
|
ETOT 8 -2.1026597832253 -1.225E-10 2.625E-11 4.080E-13
|
|
ETOT 9 -2.1026597832308 -5.469E-12 1.668E-11 9.813E-15
|
|
ETOT 10 -2.1026597832311 -3.078E-13 1.913E-13 2.234E-15
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.10107094E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.10107094E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.10107094E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 10 was not enough SCF cycles to converge;
|
|
maximum residual= 1.913E-13 exceeds tolwfr= 1.000E-16
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 8, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.8000000, 3.8000000, ]
|
|
- [ 3.8000000, 0.0000000, 3.8000000, ]
|
|
- [ 3.8000000, 3.8000000, 0.0000000, ]
|
|
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0974400E+02
|
|
convergence: {deltae: -3.078E-13, res2: 2.234E-15, residm: 1.913E-13, diffor: null, }
|
|
etotal : -2.10265978E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.67813592E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.10107094E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -1.10107094E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -1.10107094E-04, ]
|
|
pressure_GPa: 3.2395E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.01467 0.91113588
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = -0.082957263095098
|
|
Compensation charge over fine fft grid = -0.082957593627019
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
0.30928 -0.00876 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00876 12.39510 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.07184 0.00000 0.00000 -0.01514 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.07184 0.00000 0.00000 -0.01514 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.07184 0.00000 0.00000 -0.01514
|
|
0.00000 0.00000 -0.01514 0.00000 0.00000 0.05505 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.01514 0.00000 0.00000 0.05505 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.01514 0.00000 0.00000 0.05505
|
|
|
|
Total pseudopotential strength Dij (eV):
|
|
8.41603 -0.23845 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.23845 337.28785 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.95494 0.00000 0.00000 -0.41208 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.95494 0.00000 0.00000 -0.41208 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.95494 0.00000 0.00000 -0.41208
|
|
0.00000 0.00000 -0.41208 0.00000 0.00000 1.49787 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.41208 0.00000 0.00000 1.49787 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.41208 0.00000 0.00000 1.49787
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
1.37742 0.00363 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00363 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.75091 0.00000 0.00000 -0.01015 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.75091 0.00000 0.00000 -0.01015 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.75091 0.00000 0.00000 -0.01015
|
|
0.00000 0.00000 -0.01015 0.00000 0.00000 0.00016 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.01015 0.00000 0.00000 0.00016 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.01015 0.00000 0.00000 0.00016
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 28.267E-15; max= 19.130E-14
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.600000000000 7.600000000000 7.600000000000 bohr
|
|
= 4.021746785284 4.021746785284 4.021746785284 angstroms
|
|
prteigrs : about to open file t60o_DS8_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.26781 Average Vxc (hartree)= -0.35513
|
|
Eigenvalues (hartree) for nkpt= 2 k points:
|
|
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.06763 0.40923 0.68804 0.68804
|
|
occupation numbers for kpt# 1
|
|
2.00000 0.00033 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fermi (or HOMO) energy (eV) = 7.28758 Average Vxc (eV)= -9.66345
|
|
Eigenvalues ( eV ) for nkpt= 2 k points:
|
|
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-1.84022 11.13577 18.72255 18.72255
|
|
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 : 8.45560587869742E-01
|
|
hartree : 3.85745166516545E-03
|
|
xc : -8.89540675179291E-01
|
|
Ewald energy : -2.71472096493581E+00
|
|
psp_core : 4.69158440043979E-02
|
|
local_psp : 1.31367880926730E-01
|
|
spherical_terms : 4.81899076397238E-01
|
|
internal : -2.09466079925183E+00
|
|
'-kT*entropy' : -7.99901103842570E-03
|
|
total_energy : -2.10265981029025E+00
|
|
total_energy_eV : -5.72162832248028E+01
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 8, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 3.62602759363760E-01
|
|
Ewald energy : -2.71472096493581E+00
|
|
psp_core : 4.69158440043979E-02
|
|
xc_dc : 1.76468509290228E-01
|
|
spherical_terms : 3.40730800847618E-02
|
|
internal : -2.09466077219266E+00
|
|
'-kT*entropy' : -7.99901103842570E-03
|
|
total_energy_dc : -2.10265978323109E+00
|
|
total_energy_dc_eV : -5.72162824884855E+01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.10107094E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.10107094E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.10107094E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 3.2395E+00 GPa]
|
|
- sigma(1 1)= -3.23946199E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -3.23946199E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -3.23946199E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 Bohr
|
|
amu 2.69815390E+01 2.69815390E+01 2.69815390E+01
|
|
2.69815390E+01
|
|
ecut 1.00000000E+01 Hartree
|
|
enunit 2
|
|
etotal1 -2.1027042865E+00
|
|
etotal2 -2.1026597850E+00
|
|
etotal3 -2.1027042865E+00
|
|
etotal4 -2.1026597850E+00
|
|
etotal5 -2.1027042869E+00
|
|
etotal6 -2.1026597854E+00
|
|
etotal7 -2.1027042848E+00
|
|
etotal8 -2.1026597832E+00
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart3 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart4 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart5 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart6 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart7 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart8 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
- fftalg 512
|
|
intxc 1
|
|
ixc 11
|
|
jdtset 1 2 3 4 5 6 7 8
|
|
kpt 1.00000000E+00 1.00000000E+00 1.00000000E+00
|
|
1.00000000E+00 2.00000000E+00 2.00000000E+00
|
|
kptnrm 4.00000000E+00
|
|
kptopt 0
|
|
P mkmem 2
|
|
natom 1
|
|
nband 4
|
|
ndtset 8
|
|
ngfft 16 16 16
|
|
ngfftdg 20 20 20
|
|
nkpt 2
|
|
nline 3
|
|
nstep 10
|
|
nsym 24
|
|
ntypat 4
|
|
occ1 2.000000 0.000326 0.000000 0.000000
|
|
2.000036 1.333041 0.000148 0.000000
|
|
occ2 2.000000 0.000328 0.000000 0.000000
|
|
2.000036 1.333040 0.000149 0.000000
|
|
occ3 2.000000 0.000326 0.000000 0.000000
|
|
2.000036 1.333041 0.000148 0.000000
|
|
occ4 2.000000 0.000328 0.000000 0.000000
|
|
2.000036 1.333040 0.000149 0.000000
|
|
occ5 2.000000 0.000326 0.000000 0.000000
|
|
2.000036 1.333041 0.000148 0.000000
|
|
occ6 2.000000 0.000328 0.000000 0.000000
|
|
2.000036 1.333040 0.000149 0.000000
|
|
occ7 2.000000 0.000326 0.000000 0.000000
|
|
2.000036 1.333041 0.000148 0.000000
|
|
occ8 2.000000 0.000328 0.000000 0.000000
|
|
2.000036 1.333040 0.000149 0.000000
|
|
occopt 4
|
|
pawecutdg 1.50000000E+01 Hartree
|
|
pawmixdg 1
|
|
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
spgroup 216
|
|
strten1 -1.1035435665E-04 -1.1035435665E-04 -1.1035435665E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 -1.1010705252E-04 -1.1010705252E-04 -1.1010705252E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten3 -1.1035435665E-04 -1.1035435665E-04 -1.1035435665E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten4 -1.1010705252E-04 -1.1010705252E-04 -1.1010705252E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten5 -1.1035435305E-04 -1.1035435305E-04 -1.1035435305E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten6 -1.1010704891E-04 -1.1010704891E-04 -1.1010704891E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten7 -1.1035439719E-04 -1.1035439719E-04 -1.1035439719E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten8 -1.1010709369E-04 -1.1010709369E-04 -1.1010709369E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symrel 1 0 0 0 1 0 0 0 1 0 1 -1 1 0 -1 0 0 -1
|
|
-1 0 0 -1 0 1 -1 1 0 0 -1 1 0 -1 0 1 -1 0
|
|
-1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0
|
|
0 -1 1 1 -1 0 0 -1 0 0 1 -1 0 0 -1 1 0 -1
|
|
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
|
|
1 0 -1 0 1 -1 0 0 -1 1 -1 0 0 -1 0 0 -1 1
|
|
-1 0 0 -1 1 0 -1 0 1 0 1 0 1 0 0 0 0 1
|
|
0 0 1 0 1 0 1 0 0 1 0 0 0 0 1 0 1 0
|
|
0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0
|
|
-1 0 1 -1 1 0 -1 0 0 0 0 -1 0 1 -1 1 0 -1
|
|
1 0 -1 0 0 -1 0 1 -1 1 -1 0 0 -1 1 0 -1 0
|
|
0 -1 0 1 -1 0 0 -1 1 -1 1 0 -1 0 0 -1 0 1
|
|
tolwfr 1.00000000E-16
|
|
tsmear 5.00000000E-02 Hartree
|
|
typat1 1
|
|
typat2 1
|
|
typat3 2
|
|
typat4 2
|
|
typat5 3
|
|
typat6 3
|
|
typat7 4
|
|
typat8 4
|
|
usexcnhat1 0
|
|
usexcnhat2 1
|
|
usexcnhat3 0
|
|
usexcnhat4 1
|
|
usexcnhat5 0
|
|
usexcnhat6 1
|
|
usexcnhat7 0
|
|
usexcnhat8 1
|
|
useylm 1
|
|
wtk 0.25000 0.75000
|
|
znucl 13.00000 13.00000 13.00000 13.00000
|
|
|
|
================================================================================
|
|
|
|
The spacegroup number, the magnetic point group, and/or the number of symmetries
|
|
have changed between the initial recognition based on the input file
|
|
and a postprocessing based on the final acell, rprim, and xred.
|
|
More details in the log file.
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
|
|
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
|
|
- Comment: PAW calculations. Strong suggestion to cite this paper.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
|
|
-
|
|
- [2] The Abinit project: Impact, environment and recent developments.
|
|
- Computer Phys. Comm. 248, 107042 (2020).
|
|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
|
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
|
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
|
|
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
|
|
-
|
|
- [3] ABINIT: Overview, and focus on selected capabilities
|
|
- J. Chem. Phys. 152, 124102 (2020).
|
|
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
|
|
- G.Brunin, D.Caliste, M.Cote,
|
|
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
|
|
- A.Martin,
|
|
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
|
|
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
|
|
- Comment: a global overview of ABINIT, with focus on selected capabilities .
|
|
- Note that a version of this paper, that is not formatted for J. Chem. Phys
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
|
|
-
|
|
- [4] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
|
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
|
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
|
- B.Xu, A.Zhou, J.W.Zwanziger.
|
|
- Comment: the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
|
|
- And optionally:
|
|
-
|
|
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
|
|
- Computer Phys. Comm. 180, 2582-2615 (2009).
|
|
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
|
|
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
|
|
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
|
|
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
|
|
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
|
|
- Comment: the third generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 7.3 wall= 8.9
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 32 WARNINGs and 9 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 7.3 wall= 8.9
|