mirror of https://github.com/abinit/abinit.git
3028 lines
154 KiB
Plaintext
3028 lines
154 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 19h06 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/tutorial_tpaw1_3/tpaw1_3.abi
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- output file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/tutorial_tpaw1_3/tpaw1_3.abo
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- root for input files -> tpaw1_3i
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- root for output files -> tpaw1_3o
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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/Psdj_paw_pw_std/C.xml
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DATASET 1 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 1.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
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lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 6 mffmem = 1 mkmem = 28
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mpw = 159 nfft = 4096 nkpt = 28
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 16 nfftf = 4096
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================================================================================
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P This job should need less than 3.387 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.410 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
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================================================================================
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DATASET 2 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 2.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
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lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 6 mffmem = 1 mkmem = 28
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mpw = 159 nfft = 4096 nkpt = 28
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 18 nfftf = 5832
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================================================================================
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P This job should need less than 3.583 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.410 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
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================================================================================
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DATASET 3 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 3.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
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lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 6 mffmem = 1 mkmem = 28
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mpw = 159 nfft = 4096 nkpt = 28
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 20 nfftf = 8000
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================================================================================
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P This job should need less than 3.828 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.410 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
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================================================================================
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DATASET 4 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 4.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
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lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 6 mffmem = 1 mkmem = 28
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mpw = 159 nfft = 4096 nkpt = 28
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 20 nfftf = 8000
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================================================================================
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P This job should need less than 3.828 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.410 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
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================================================================================
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DATASET 5 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 5.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
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lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 6 mffmem = 1 mkmem = 28
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mpw = 159 nfft = 4096 nkpt = 28
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 24 nfftf = 13824
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================================================================================
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P This job should need less than 4.486 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.410 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
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================================================================================
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DATASET 6 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 6.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
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lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 6 mffmem = 1 mkmem = 28
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mpw = 159 nfft = 4096 nkpt = 28
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 24 nfftf = 13824
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================================================================================
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P This job should need less than 4.486 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.410 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
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================================================================================
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DATASET 7 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 7.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
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lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 6 mffmem = 1 mkmem = 28
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mpw = 159 nfft = 4096 nkpt = 28
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 24 nfftf = 13824
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================================================================================
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P This job should need less than 4.486 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.410 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
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================================================================================
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DATASET 8 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 8.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
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lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 6 mffmem = 1 mkmem = 28
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mpw = 159 nfft = 4096 nkpt = 28
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 27 nfftf = 19683
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================================================================================
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P This job should need less than 5.260 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.410 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
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================================================================================
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DATASET 9 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 9.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
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lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 6 mffmem = 1 mkmem = 28
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mpw = 159 nfft = 4096 nkpt = 28
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 27 nfftf = 19683
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================================================================================
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P This job should need less than 5.260 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.410 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
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================================================================================
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DATASET 10 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 10.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
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lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 6 mffmem = 1 mkmem = 28
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mpw = 159 nfft = 4096 nkpt = 28
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 30 nfftf = 27000
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================================================================================
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P This job should need less than 6.310 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.410 Mbytes ; DEN or POT disk file : 0.208 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 6.7406531160E+00 6.7406531160E+00 6.7406531160E+00 Bohr
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amu 1.20110000E+01
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ecut 1.20000000E+01 Hartree
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ecutsm 5.00000000E-01 Hartree
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- fftalg 512
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getwfk -1
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ixc -1012
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jdtset 1 2 3 4 5 6 7 8 9 10
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kpt -8.33333333E-02 -1.66666667E-01 0.00000000E+00
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-8.33333333E-02 -3.33333333E-01 0.00000000E+00
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-1.66666667E-01 -2.50000000E-01 0.00000000E+00
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-8.33333333E-02 -2.50000000E-01 8.33333333E-02
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-8.33333333E-02 5.00000000E-01 0.00000000E+00
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-1.66666667E-01 -4.16666667E-01 0.00000000E+00
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-8.33333333E-02 -4.16666667E-01 8.33333333E-02
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-2.50000000E-01 -3.33333333E-01 0.00000000E+00
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-1.66666667E-01 -3.33333333E-01 8.33333333E-02
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-8.33333333E-02 -3.33333333E-01 1.66666667E-01
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-8.33333333E-02 3.33333333E-01 0.00000000E+00
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-1.66666667E-01 4.16666667E-01 0.00000000E+00
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-2.50000000E-01 5.00000000E-01 0.00000000E+00
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-1.66666667E-01 5.00000000E-01 8.33333333E-02
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-3.33333333E-01 -4.16666667E-01 0.00000000E+00
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-2.50000000E-01 -4.16666667E-01 8.33333333E-02
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-1.66666667E-01 -4.16666667E-01 1.66666667E-01
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-8.33333333E-02 -4.16666667E-01 2.50000000E-01
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-8.33333333E-02 1.66666667E-01 0.00000000E+00
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-1.66666667E-01 2.50000000E-01 0.00000000E+00
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-2.50000000E-01 3.33333333E-01 0.00000000E+00
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-3.33333333E-01 4.16666667E-01 0.00000000E+00
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-4.16666667E-01 5.00000000E-01 0.00000000E+00
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-3.33333333E-01 5.00000000E-01 8.33333333E-02
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-2.50000000E-01 5.00000000E-01 1.66666667E-01
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-8.33333333E-02 0.00000000E+00 0.00000000E+00
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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-4.16666667E-01 0.00000000E+00 0.00000000E+00
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kptrlatt 6 -6 6 -6 6 6 -6 -6 6
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kptrlen 4.04439187E+01
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P mkmem 28
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natom 2
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nband 6
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ndtset 10
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ngfft 16 16 16
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ngfftdg1 16 16 16
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ngfftdg2 18 18 18
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ngfftdg3 20 20 20
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ngfftdg4 20 20 20
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ngfftdg5 24 24 24
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ngfftdg6 24 24 24
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ngfftdg7 24 24 24
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ngfftdg8 27 27 27
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ngfftdg9 27 27 27
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ngfftdg10 30 30 30
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nkpt 28
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nstep 20
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nsym 48
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ntypat 1
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occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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pawecutdg1 1.20000000E+01 Hartree
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pawecutdg2 1.50000000E+01 Hartree
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pawecutdg3 1.80000000E+01 Hartree
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pawecutdg4 2.10000000E+01 Hartree
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pawecutdg5 2.40000000E+01 Hartree
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pawecutdg6 2.70000000E+01 Hartree
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pawecutdg7 3.00000000E+01 Hartree
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pawecutdg8 3.30000000E+01 Hartree
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pawecutdg9 3.60000000E+01 Hartree
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pawecutdg10 3.90000000E+01 Hartree
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prtden 0
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prteig 0
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rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
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5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
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5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
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shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
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spgroup 227
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symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
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-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
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0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
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-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
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0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
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1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
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-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
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0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
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1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
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0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
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1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
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0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
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-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
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1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
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0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
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-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
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0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
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1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
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0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
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-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
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tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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tolvrs 1.00000000E-10
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typat 1 1
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useylm 1
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wtk 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778
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0.05556 0.02778 0.05556 0.05556 0.02778 0.02778
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0.02778 0.05556 0.02778 0.05556 0.05556 0.05556
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0.02778 0.02778 0.02778 0.02778 0.02778 0.05556
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0.05556 0.00926 0.00926 0.00926
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xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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8.9175000000E-01 8.9175000000E-01 8.9175000000E-01
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xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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1.6851632790E+00 1.6851632790E+00 1.6851632790E+00
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xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
znucl 6.00000
|
|
|
|
================================================================================
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 1.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 2.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 3.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 4.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 5.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 6.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 7.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 8.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 9.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 10.
|
|
|
|
================================================================================
|
|
== DATASET 1 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 1, }
|
|
dimensions: {natom: 2, nkpt: 28, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 159, }
|
|
cutoff_energies: {ecut: 12.0, pawecutdg: 12.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3703266 3.3703266 G(1)= -0.1483536 0.1483536 0.1483536
|
|
R(2)= 3.3703266 0.0000000 3.3703266 G(2)= 0.1483536 -0.1483536 0.1483536
|
|
R(3)= 3.3703266 3.3703266 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
|
|
Unit cell volume ucvol= 7.6567760E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 12.000 => boxcut(ratio)= 2.15267
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 12.000 => boxcut(ratio)= 2.15267
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/C.xml
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/C.xml
|
|
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/C.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 1.50736703
|
|
1 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.94549E-03 BB= 0.56729E-02
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 1.30052589
|
|
mmax= 2001
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 1
|
|
Radial grid used for (t)core density is grid 1
|
|
Radial grid used for Vloc is grid 1
|
|
Radial grid used for pseudo valence density is grid 1
|
|
Mesh size for Vloc has been set to 1756 to avoid numerical noise.
|
|
Compensation charge density is not taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
7.04281371E+01 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 151.667 151.650
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-10, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -11.516285162484 -1.152E+01 1.295E-01 1.635E+00
|
|
ETOT 2 -11.521123524576 -4.838E-03 2.110E-02 2.008E-01
|
|
ETOT 3 -11.518184091134 2.939E-03 1.591E-03 3.376E-03
|
|
ETOT 4 -11.518209562900 -2.547E-05 4.365E-04 5.538E-04
|
|
ETOT 5 -11.518201881623 7.681E-06 1.360E-04 1.640E-05
|
|
ETOT 6 -11.518201681984 1.996E-07 7.772E-05 1.079E-07
|
|
ETOT 7 -11.518201683831 -1.847E-09 5.833E-05 2.513E-08
|
|
ETOT 8 -11.518201683410 4.210E-10 7.907E-05 5.312E-10
|
|
ETOT 9 -11.518201683401 8.615E-12 5.961E-05 3.957E-12
|
|
|
|
At SCF step 9 nres2 = 3.96E-12 < tolvrs= 1.00E-10 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 4.88002434E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 4.88002434E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.88002434E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3703266, 3.3703266, ]
|
|
- [ 3.3703266, 0.0000000, 3.3703266, ]
|
|
- [ 3.3703266, 3.3703266, 0.0000000, ]
|
|
lattice_lengths: [ 4.76636, 4.76636, 4.76636, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.6567760E+01
|
|
convergence: {deltae: 8.615E-12, res2: 3.957E-12, residm: 5.961E-05, diffor: null, }
|
|
etotal : -1.15182017E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.54420568E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 4.88002434E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 4.88002434E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 4.88002434E-04, ]
|
|
pressure_GPa: -1.4358E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 1.50737 2.66899922
|
|
2 1.50737 2.66899922
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 0.252479019911812
|
|
Compensation charge over fft grid = 0.252455631117055
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
0.40868 -4.08151 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-4.08151 38.87600 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.11580 0.00000 0.00000 0.35887 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.11580 0.00000 0.00000 0.35887 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.11580 0.00000 0.00000 0.35887
|
|
0.00000 0.00000 0.35887 0.00000 0.00000 1.63882 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.35887 0.00000 0.00000 1.63882 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.35887 0.00000 0.00000 1.63882
|
|
Atom # 2
|
|
0.40868 -4.08151 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-4.08151 38.87600 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.11580 0.00000 0.00000 0.35887 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.11580 0.00000 0.00000 0.35887 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.11580 0.00000 0.00000 0.35887
|
|
0.00000 0.00000 0.35887 0.00000 0.00000 1.63882 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.35887 0.00000 0.00000 1.63882 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.35887 0.00000 0.00000 1.63882
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
1.71238 0.01725 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.01725 0.00025 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.55450 0.00000 0.00000 0.04756 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.55450 0.00000 0.00000 0.04756 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.55450 0.00000 0.00000 0.04756
|
|
0.00000 0.00000 0.04756 0.00000 0.00000 0.00163 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.04756 0.00000 0.00000 0.00163 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.04756 0.00000 0.00000 0.00163
|
|
Atom # 2
|
|
1.71238 0.01725 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.01725 0.00025 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.55450 0.00000 0.00000 0.04756 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.55450 0.00000 0.00000 0.04756 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.55450 0.00000 0.00000 0.04756
|
|
0.00000 0.00000 0.04756 0.00000 0.00000 0.00163 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.04756 0.00000 0.00000 0.00163 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.04756 0.00000 0.00000 0.00163
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 70.909E-08; max= 59.614E-06
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.89175000000000 0.89175000000000 0.89175000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 6.740653116003 6.740653116003 6.740653116003 bohr
|
|
= 3.567000000000 3.567000000000 3.567000000000 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.35442 Average Vxc (hartree)= -0.50145
|
|
Eigenvalues (hartree) for nkpt= 28 k points:
|
|
kpt# 1, nband= 6, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
|
|
-0.39211 0.26096 0.30335 0.33194 0.57364 0.65067
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 6.91888134891684E+00
|
|
hartree : 9.60057910751195E-01
|
|
xc : -4.30215897763677E+00
|
|
Ewald energy : -1.27864121210521E+01
|
|
psp_core : 9.19814512188249E-01
|
|
local_psp : -4.65320629269929E+00
|
|
spherical_terms : 1.42481950756108E+00
|
|
total_energy : -1.15182041119708E+01
|
|
total_energy_eV : -3.13426273468667E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 1, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 3.11872363443467E-01
|
|
Ewald energy : -1.27864121210521E+01
|
|
psp_core : 9.19814512188249E-01
|
|
xc_dc : -7.32498351877500E-01
|
|
spherical_terms : 7.69021913896366E-01
|
|
total_energy_dc : -1.15182016834015E+01
|
|
total_energy_dc_eV : -3.13426207383936E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 4.88002434E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 4.88002434E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.88002434E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.4358E+01 GPa]
|
|
- sigma(1 1)= 1.43575249E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.43575249E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.43575249E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 2, nkpt: 28, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 159, }
|
|
cutoff_energies: {ecut: 12.0, pawecutdg: 15.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3703266 3.3703266 G(1)= -0.1483536 0.1483536 0.1483536
|
|
R(2)= 3.3703266 0.0000000 3.3703266 G(2)= 0.1483536 -0.1483536 0.1483536
|
|
R(3)= 3.3703266 3.3703266 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
|
|
Unit cell volume ucvol= 7.6567760E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 12.000 => boxcut(ratio)= 2.15267
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
|
|
ecut(hartree)= 15.000 => boxcut(ratio)= 2.17276
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/C.xml
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/C.xml
|
|
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/C.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 1.50736703
|
|
1 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.94549E-03 BB= 0.56729E-02
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 1.30052589
|
|
mmax= 2001
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 1
|
|
Radial grid used for (t)core density is grid 1
|
|
Radial grid used for Vloc is grid 1
|
|
Radial grid used for pseudo valence density is grid 1
|
|
Mesh size for Vloc has been set to 1756 to avoid numerical noise.
|
|
Compensation charge density is not taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file tpaw1_3o_DS1_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 151.667 151.650
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-10, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -11.518333032501 -1.152E+01 5.869E-05 1.225E-08
|
|
ETOT 2 -11.518333032432 6.927E-11 5.231E-05 9.570E-10
|
|
ETOT 3 -11.518333032427 4.668E-12 6.784E-05 4.178E-12
|
|
|
|
At SCF step 3 nres2 = 4.18E-12 < tolvrs= 1.00E-10 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.21157378E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.21157378E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 5.21157378E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3703266, 3.3703266, ]
|
|
- [ 3.3703266, 0.0000000, 3.3703266, ]
|
|
- [ 3.3703266, 3.3703266, 0.0000000, ]
|
|
lattice_lengths: [ 4.76636, 4.76636, 4.76636, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.6567760E+01
|
|
convergence: {deltae: 4.668E-12, res2: 4.178E-12, residm: 6.784E-05, diffor: null, }
|
|
etotal : -1.15183330E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.54432003E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 5.21157378E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 5.21157378E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 5.21157378E-04, ]
|
|
pressure_GPa: -1.5333E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -7.80202246E-32, 7.80202246E-32, -7.80202246E-32, ]
|
|
- [ 7.80202246E-32, -7.80202246E-32, 7.80202246E-32, ]
|
|
force_length_stats: {min: 1.35134993E-31, max: 1.35134993E-31, mean: 1.35134993E-31, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 1.50737 2.60726182
|
|
2 1.50737 2.59574256
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 0.252474864550515
|
|
Compensation charge over fine fft grid = 0.252498242144429
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
0.40868 -4.08149 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-4.08149 38.87576 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.11579 0.00000 0.00000 0.35886 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.11579 0.00000 0.00000 0.35886 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.11579 0.00000 0.00000 0.35886
|
|
0.00000 0.00000 0.35886 0.00000 0.00000 1.63891 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.35886 0.00000 0.00000 1.63891 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.35886 0.00000 0.00000 1.63891
|
|
Atom # 2
|
|
0.40868 -4.08149 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-4.08149 38.87576 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.11579 0.00000 0.00000 0.35886 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.11579 0.00000 0.00000 0.35886 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.11579 0.00000 0.00000 0.35886
|
|
0.00000 0.00000 0.35886 0.00000 0.00000 1.63891 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.35886 0.00000 0.00000 1.63891 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.35886 0.00000 0.00000 1.63891
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
1.71241 0.01725 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.01725 0.00025 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.55451 0.00000 0.00000 0.04757 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.55451 0.00000 0.00000 0.04757 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.55451 0.00000 0.00000 0.04757
|
|
0.00000 0.00000 0.04757 0.00000 0.00000 0.00163 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.04757 0.00000 0.00000 0.00163 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.04757 0.00000 0.00000 0.00163
|
|
Atom # 2
|
|
1.71241 0.01725 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.01725 0.00025 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.55451 0.00000 0.00000 0.04757 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.55451 0.00000 0.00000 0.04757 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.55451 0.00000 0.00000 0.04757
|
|
0.00000 0.00000 0.04757 0.00000 0.00000 0.00163 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.04757 0.00000 0.00000 0.00163 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.04757 0.00000 0.00000 0.00163
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 51.687E-08; max= 67.842E-06
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 4.2940E-31; max dE/dt= 1.0518E-30; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.89175000000000 0.89175000000000 0.89175000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 7.8020225E-32 7.8020225E-32 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 4.0119609E-30 4.0119609E-30 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 6.740653116003 6.740653116003 6.740653116003 bohr
|
|
= 3.567000000000 3.567000000000 3.567000000000 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.35443 Average Vxc (hartree)= -0.50144
|
|
Eigenvalues (hartree) for nkpt= 28 k points:
|
|
kpt# 1, nband= 6, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
|
|
-0.39210 0.26097 0.30336 0.33195 0.57365 0.65065
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 2, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 6.91886249351597E+00
|
|
hartree : 9.60056311487132E-01
|
|
xc : -4.30229622198710E+00
|
|
Ewald energy : -1.27864121210521E+01
|
|
psp_core : 9.19814512188249E-01
|
|
local_psp : -4.65315701966075E+00
|
|
spherical_terms : 1.42479898217068E+00
|
|
total_energy : -1.15183330633379E+01
|
|
total_energy_eV : -3.13429782413817E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 2, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 3.11957634326234E-01
|
|
Ewald energy : -1.27864121210521E+01
|
|
psp_core : 9.19814512188249E-01
|
|
xc_dc : -7.32714420902584E-01
|
|
spherical_terms : 7.69021363012827E-01
|
|
total_energy_dc : -1.15183330324273E+01
|
|
total_energy_dc_eV : -3.13429781572698E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.21157378E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.21157378E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 5.21157378E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.5333E+01 GPa]
|
|
- sigma(1 1)= 1.53329769E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.53329769E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.53329769E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 2, nkpt: 28, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 159, }
|
|
cutoff_energies: {ecut: 12.0, pawecutdg: 18.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3703266 3.3703266 G(1)= -0.1483536 0.1483536 0.1483536
|
|
R(2)= 3.3703266 0.0000000 3.3703266 G(2)= 0.1483536 -0.1483536 0.1483536
|
|
R(3)= 3.3703266 3.3703266 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
|
|
Unit cell volume ucvol= 7.6567760E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 12.000 => boxcut(ratio)= 2.15267
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
|
|
ecut(hartree)= 18.000 => boxcut(ratio)= 2.19706
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/C.xml
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/C.xml
|
|
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/C.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 1.50736703
|
|
1 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.94549E-03 BB= 0.56729E-02
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 1.30052589
|
|
mmax= 2001
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 1
|
|
Radial grid used for (t)core density is grid 1
|
|
Radial grid used for Vloc is grid 1
|
|
Radial grid used for pseudo valence density is grid 1
|
|
Mesh size for Vloc has been set to 1756 to avoid numerical noise.
|
|
Compensation charge density is not taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file tpaw1_3o_DS2_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 151.667 151.650
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-10, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -11.518666700440 -1.152E+01 5.388E-05 8.237E-08
|
|
ETOT 2 -11.518666700094 3.462E-10 4.023E-05 6.287E-09
|
|
ETOT 3 -11.518666700072 2.171E-11 2.361E-05 2.650E-11
|
|
|
|
At SCF step 3 nres2 = 2.65E-11 < tolvrs= 1.00E-10 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.16839737E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.16839737E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 5.16839737E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 3, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3703266, 3.3703266, ]
|
|
- [ 3.3703266, 0.0000000, 3.3703266, ]
|
|
- [ 3.3703266, 3.3703266, 0.0000000, ]
|
|
lattice_lengths: [ 4.76636, 4.76636, 4.76636, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.6567760E+01
|
|
convergence: {deltae: 2.171E-11, res2: 2.650E-11, residm: 2.361E-05, diffor: null, }
|
|
etotal : -1.15186667E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.54448093E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 5.16839737E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 5.16839737E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 5.16839737E-04, ]
|
|
pressure_GPa: -1.5206E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 1.50737 2.67490206
|
|
2 1.50737 2.67490206
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 0.252477244335671
|
|
Compensation charge over fine fft grid = 0.252469423124101
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
0.40868 -4.08147 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-4.08147 38.87546 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.11579 0.00000 0.00000 0.35884 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.11579 0.00000 0.00000 0.35884 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.11579 0.00000 0.00000 0.35884
|
|
0.00000 0.00000 0.35884 0.00000 0.00000 1.63900 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.35884 0.00000 0.00000 1.63900 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.35884 0.00000 0.00000 1.63900
|
|
Atom # 2
|
|
0.40868 -4.08147 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-4.08147 38.87546 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.11579 0.00000 0.00000 0.35884 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.11579 0.00000 0.00000 0.35884 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.11579 0.00000 0.00000 0.35884
|
|
0.00000 0.00000 0.35884 0.00000 0.00000 1.63900 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.35884 0.00000 0.00000 1.63900 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.35884 0.00000 0.00000 1.63900
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
1.71254 0.01726 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.01726 0.00025 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.55455 0.00000 0.00000 0.04757 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.55455 0.00000 0.00000 0.04757 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.55455 0.00000 0.00000 0.04757
|
|
0.00000 0.00000 0.04757 0.00000 0.00000 0.00163 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.04757 0.00000 0.00000 0.00163 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.04757 0.00000 0.00000 0.00163
|
|
Atom # 2
|
|
1.71254 0.01726 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.01726 0.00025 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.55455 0.00000 0.00000 0.04757 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.55455 0.00000 0.00000 0.04757 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.55455 0.00000 0.00000 0.04757
|
|
0.00000 0.00000 0.04757 0.00000 0.00000 0.00163 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.04757 0.00000 0.00000 0.00163 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.04757 0.00000 0.00000 0.00163
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 18.348E-08; max= 23.613E-06
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.89175000000000 0.89175000000000 0.89175000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 6.740653116003 6.740653116003 6.740653116003 bohr
|
|
= 3.567000000000 3.567000000000 3.567000000000 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.35445 Average Vxc (hartree)= -0.50142
|
|
Eigenvalues (hartree) for nkpt= 28 k points:
|
|
kpt# 1, nband= 6, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
|
|
-0.39209 0.26099 0.30337 0.33197 0.57367 0.65065
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 3, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 6.91883149924086E+00
|
|
hartree : 9.60025232674911E-01
|
|
xc : -4.30262686797861E+00
|
|
Ewald energy : -1.27864121210521E+01
|
|
psp_core : 9.19814512188249E-01
|
|
local_psp : -4.65302922932774E+00
|
|
spherical_terms : 1.42473032685872E+00
|
|
total_energy : -1.15186666473957E+01
|
|
total_energy_eV : -3.13438859697663E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 3, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 3.12086784839069E-01
|
|
Ewald energy : -1.27864121210521E+01
|
|
psp_core : 9.19814512188249E-01
|
|
xc_dc : -7.33177052968751E-01
|
|
spherical_terms : 7.69021176921077E-01
|
|
total_energy_dc : -1.15186667000724E+01
|
|
total_energy_dc_eV : -3.13438861131070E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.16839737E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.16839737E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 5.16839737E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.5206E+01 GPa]
|
|
- sigma(1 1)= 1.52059475E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.52059475E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.52059475E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 4 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 4, }
|
|
dimensions: {natom: 2, nkpt: 28, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 159, }
|
|
cutoff_energies: {ecut: 12.0, pawecutdg: 21.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 3.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3703266 3.3703266 G(1)= -0.1483536 0.1483536 0.1483536
|
|
R(2)= 3.3703266 0.0000000 3.3703266 G(2)= 0.1483536 -0.1483536 0.1483536
|
|
R(3)= 3.3703266 3.3703266 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
|
|
Unit cell volume ucvol= 7.6567760E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 12.000 => boxcut(ratio)= 2.15267
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
|
|
ecut(hartree)= 21.000 => boxcut(ratio)= 2.03408
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/C.xml
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/C.xml
|
|
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/C.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 1.50736703
|
|
1 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.94549E-03 BB= 0.56729E-02
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 1.30052589
|
|
mmax= 2001
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 1
|
|
Radial grid used for (t)core density is grid 1
|
|
Radial grid used for Vloc is grid 1
|
|
Radial grid used for pseudo valence density is grid 1
|
|
Mesh size for Vloc has been set to 1756 to avoid numerical noise.
|
|
Compensation charge density is not taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file tpaw1_3o_DS3_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 151.667 151.650
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-10, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -11.518802859064 -1.152E+01 1.641E-05 2.801E-08
|
|
ETOT 2 -11.518802858910 1.539E-10 1.105E-05 1.934E-09
|
|
ETOT 3 -11.518802858901 9.024E-12 1.300E-05 9.143E-12
|
|
|
|
At SCF step 3 nres2 = 9.14E-12 < tolvrs= 1.00E-10 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.06099405E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.06099405E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 5.06099405E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 4, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3703266, 3.3703266, ]
|
|
- [ 3.3703266, 0.0000000, 3.3703266, ]
|
|
- [ 3.3703266, 3.3703266, 0.0000000, ]
|
|
lattice_lengths: [ 4.76636, 4.76636, 4.76636, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.6567760E+01
|
|
convergence: {deltae: 9.024E-12, res2: 9.143E-12, residm: 1.300E-05, diffor: null, }
|
|
etotal : -1.15188029E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.54443226E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 5.06099405E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 5.06099405E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 5.06099405E-04, ]
|
|
pressure_GPa: -1.4890E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -8.73826516E-30, 2.37181483E-29, -1.12349123E-29, ]
|
|
- [ 8.73826516E-30, -2.37181483E-29, 1.12349123E-29, ]
|
|
force_length_stats: {min: 2.76610031E-29, max: 2.76610031E-29, mean: 2.76610031E-29, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 1.50737 2.67489286
|
|
2 1.50737 2.67489286
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 0.252484382270637
|
|
Compensation charge over fine fft grid = 0.252476453022412
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
0.40868 -4.08145 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-4.08145 38.87526 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.11579 0.00000 0.00000 0.35883 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.11579 0.00000 0.00000 0.35883 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.11579 0.00000 0.00000 0.35883
|
|
0.00000 0.00000 0.35883 0.00000 0.00000 1.63906 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.35883 0.00000 0.00000 1.63906 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.35883 0.00000 0.00000 1.63906
|
|
Atom # 2
|
|
0.40868 -4.08145 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-4.08145 38.87526 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.11579 0.00000 0.00000 0.35883 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.11579 0.00000 0.00000 0.35883 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.11579 0.00000 0.00000 0.35883
|
|
0.00000 0.00000 0.35883 0.00000 0.00000 1.63906 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.35883 0.00000 0.00000 1.63906 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.35883 0.00000 0.00000 1.63906
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
1.71263 0.01727 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.01727 0.00025 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.55456 0.00000 0.00000 0.04757 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.55456 0.00000 0.00000 0.04757 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.55456 0.00000 0.00000 0.04757
|
|
0.00000 0.00000 0.04757 0.00000 0.00000 0.00163 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.04757 0.00000 0.00000 0.00163 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.04757 0.00000 0.00000 0.00163
|
|
Atom # 2
|
|
1.71263 0.01727 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.01727 0.00025 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.55456 0.00000 0.00000 0.04757 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.55456 0.00000 0.00000 0.04757 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.55456 0.00000 0.00000 0.04757
|
|
0.00000 0.00000 0.04757 0.00000 0.00000 0.00163 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.04757 0.00000 0.00000 0.00163 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.04757 0.00000 0.00000 0.00163
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.356E-08; max= 13.000E-06
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 5.6237E-29; max dE/dt= 9.2560E-29; dE/dt below (all hartree)
|
|
1 -0.000000000000 0.000000000000 -0.000000000000
|
|
2 0.000000000000 -0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.89175000000000 0.89175000000000 0.89175000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 1.5970088E-29 2.3718148E-29 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 8.2121485E-28 1.2196361E-27 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 6.740653116003 6.740653116003 6.740653116003 bohr
|
|
= 3.567000000000 3.567000000000 3.567000000000 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.35444 Average Vxc (hartree)= -0.50142
|
|
Eigenvalues (hartree) for nkpt= 28 k points:
|
|
kpt# 1, nband= 6, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
|
|
-0.39209 0.26098 0.30337 0.33196 0.57367 0.65062
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 4, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 6.91880754502251E+00
|
|
hartree : 9.60007014686000E-01
|
|
xc : -4.30275485623040E+00
|
|
Ewald energy : -1.27864121210521E+01
|
|
psp_core : 9.19814512188249E-01
|
|
local_psp : -4.65295175848526E+00
|
|
spherical_terms : 1.42468630500849E+00
|
|
total_energy : -1.15188033588625E+01
|
|
total_energy_eV : -3.13442579805864E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 4, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 3.12049353369740E-01
|
|
Ewald energy : -1.27864121210521E+01
|
|
psp_core : 9.19814512188249E-01
|
|
xc_dc : -7.33276140779488E-01
|
|
spherical_terms : 7.69021537372786E-01
|
|
total_energy_dc : -1.15188028589008E+01
|
|
total_energy_dc_eV : -3.13442566201215E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.06099405E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.06099405E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 5.06099405E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.4890E+01 GPa]
|
|
- sigma(1 1)= 1.48899560E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.48899560E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.48899560E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 5 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 5, }
|
|
dimensions: {natom: 2, nkpt: 28, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 159, }
|
|
cutoff_energies: {ecut: 12.0, pawecutdg: 24.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 4.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3703266 3.3703266 G(1)= -0.1483536 0.1483536 0.1483536
|
|
R(2)= 3.3703266 0.0000000 3.3703266 G(2)= 0.1483536 -0.1483536 0.1483536
|
|
R(3)= 3.3703266 3.3703266 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
|
|
Unit cell volume ucvol= 7.6567760E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 12.000 => boxcut(ratio)= 2.15267
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
|
|
ecut(hartree)= 24.000 => boxcut(ratio)= 2.28325
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 31.279390 Hartrees makes boxcut=2
|
|
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/C.xml
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/C.xml
|
|
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/C.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 1.50736703
|
|
1 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.94549E-03 BB= 0.56729E-02
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 1.30052589
|
|
mmax= 2001
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 1
|
|
Radial grid used for (t)core density is grid 1
|
|
Radial grid used for Vloc is grid 1
|
|
Radial grid used for pseudo valence density is grid 1
|
|
Mesh size for Vloc has been set to 1756 to avoid numerical noise.
|
|
Compensation charge density is not taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file tpaw1_3o_DS4_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 151.667 151.650
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 5, }
|
|
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-10, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -11.518785110908 -1.152E+01 8.482E-06 3.507E-09
|
|
ETOT 2 -11.518785110903 4.793E-12 5.466E-06 4.620E-10
|
|
ETOT 3 -11.518785110903 -1.421E-14 3.113E-06 3.978E-12
|
|
|
|
At SCF step 3 nres2 = 3.98E-12 < tolvrs= 1.00E-10 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 4.99562844E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 4.99562844E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.99562844E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 5, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3703266, 3.3703266, ]
|
|
- [ 3.3703266, 0.0000000, 3.3703266, ]
|
|
- [ 3.3703266, 3.3703266, 0.0000000, ]
|
|
lattice_lengths: [ 4.76636, 4.76636, 4.76636, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.6567760E+01
|
|
convergence: {deltae: -1.421E-14, res2: 3.978E-12, residm: 3.113E-06, diffor: null, }
|
|
etotal : -1.15187851E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.54425601E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 4.99562844E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 4.99562844E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 4.99562844E-04, ]
|
|
pressure_GPa: -1.4698E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 3.74497078E-30, -3.74497078E-30, -1.24832359E-30, ]
|
|
- [ -3.74497078E-30, 3.74497078E-30, 1.24832359E-30, ]
|
|
force_length_stats: {min: 5.44131639E-30, max: 5.44131639E-30, mean: 5.44131639E-30, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 1.50737 2.66539651
|
|
2 1.50737 2.66539651
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 0.252500713279242
|
|
Compensation charge over fine fft grid = 0.252514105287117
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
0.40868 -4.08147 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-4.08147 38.87554 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.11579 0.00000 0.00000 0.35885 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.11579 0.00000 0.00000 0.35885 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.11579 0.00000 0.00000 0.35885
|
|
0.00000 0.00000 0.35885 0.00000 0.00000 1.63895 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.35885 0.00000 0.00000 1.63895 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.35885 0.00000 0.00000 1.63895
|
|
Atom # 2
|
|
0.40868 -4.08147 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-4.08147 38.87554 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.11579 0.00000 0.00000 0.35885 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.11579 0.00000 0.00000 0.35885 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.11579 0.00000 0.00000 0.35885
|
|
0.00000 0.00000 0.35885 0.00000 0.00000 1.63895 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.35885 0.00000 0.00000 1.63895 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.35885 0.00000 0.00000 1.63895
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
1.71269 0.01728 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.01728 0.00025 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.55456 0.00000 0.00000 0.04757 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.55456 0.00000 0.00000 0.04757 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.55456 0.00000 0.00000 0.04757
|
|
0.00000 0.00000 0.04757 0.00000 0.00000 0.00163 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.04757 0.00000 0.00000 0.00163 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.04757 0.00000 0.00000 0.00163
|
|
Atom # 2
|
|
1.71269 0.01728 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.01728 0.00025 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.55456 0.00000 0.00000 0.04757 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.55456 0.00000 0.00000 0.04757 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.55456 0.00000 0.00000 0.04757
|
|
0.00000 0.00000 0.04757 0.00000 0.00000 0.00163 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.04757 0.00000 0.00000 0.00163 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.04757 0.00000 0.00000 0.00163
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 43.582E-09; max= 31.131E-07
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 6.9558E-29; max dE/dt= 6.7316E-29; dE/dt below (all hartree)
|
|
1 -0.000000000000 -0.000000000000 0.000000000000
|
|
2 -0.000000000000 -0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.89175000000000 0.89175000000000 0.89175000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 3.1415455E-30 3.7449708E-30 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 1.6154475E-28 1.9257412E-28 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 6.740653116003 6.740653116003 6.740653116003 bohr
|
|
= 3.567000000000 3.567000000000 3.567000000000 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.35443 Average Vxc (hartree)= -0.50144
|
|
Eigenvalues (hartree) for nkpt= 28 k points:
|
|
kpt# 1, nband= 6, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
|
|
-0.39210 0.26097 0.30335 0.33195 0.57365 0.65059
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 5, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 6.91881230297602E+00
|
|
hartree : 9.60010114508708E-01
|
|
xc : -4.30271269387421E+00
|
|
Ewald energy : -1.27864121210521E+01
|
|
psp_core : 9.19814512188249E-01
|
|
local_psp : -4.65296083474645E+00
|
|
spherical_terms : 1.42466334275284E+00
|
|
total_energy : -1.15187853772469E+01
|
|
total_energy_eV : -3.13442090501221E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 5, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 3.11929903608058E-01
|
|
Ewald energy : -1.27864121210521E+01
|
|
psp_core : 9.19814512188249E-01
|
|
xc_dc : -7.33140420923240E-01
|
|
spherical_terms : 7.69023015276238E-01
|
|
total_energy_dc : -1.15187851109028E+01
|
|
total_energy_dc_eV : -3.13442083253628E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 4.99562844E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 4.99562844E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.99562844E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.4698E+01 GPa]
|
|
- sigma(1 1)= 1.46976438E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.46976438E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.46976438E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 6 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 6, }
|
|
dimensions: {natom: 2, nkpt: 28, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 159, }
|
|
cutoff_energies: {ecut: 12.0, pawecutdg: 27.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 5.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3703266 3.3703266 G(1)= -0.1483536 0.1483536 0.1483536
|
|
R(2)= 3.3703266 0.0000000 3.3703266 G(2)= 0.1483536 -0.1483536 0.1483536
|
|
R(3)= 3.3703266 3.3703266 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
|
|
Unit cell volume ucvol= 7.6567760E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 12.000 => boxcut(ratio)= 2.15267
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
|
|
ecut(hartree)= 27.000 => boxcut(ratio)= 2.15267
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/C.xml
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/C.xml
|
|
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/C.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 1.50736703
|
|
1 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.94549E-03 BB= 0.56729E-02
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 1.30052589
|
|
mmax= 2001
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 1
|
|
Radial grid used for (t)core density is grid 1
|
|
Radial grid used for Vloc is grid 1
|
|
Radial grid used for pseudo valence density is grid 1
|
|
Mesh size for Vloc has been set to 1756 to avoid numerical noise.
|
|
Compensation charge density is not taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file tpaw1_3o_DS5_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 151.667 151.650
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 6, }
|
|
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-10, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -11.518739738628 -1.152E+01 3.295E-06 1.145E-09
|
|
ETOT 2 -11.518739738626 1.322E-12 3.479E-06 1.095E-10
|
|
ETOT 3 -11.518739738626 1.332E-13 4.200E-06 6.016E-13
|
|
|
|
At SCF step 3 nres2 = 6.02E-13 < tolvrs= 1.00E-10 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.00794792E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.00794792E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 5.00794792E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 6, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3703266, 3.3703266, ]
|
|
- [ 3.3703266, 0.0000000, 3.3703266, ]
|
|
- [ 3.3703266, 3.3703266, 0.0000000, ]
|
|
lattice_lengths: [ 4.76636, 4.76636, 4.76636, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.6567760E+01
|
|
convergence: {deltae: 1.332E-13, res2: 6.016E-13, residm: 4.200E-06, diffor: null, }
|
|
etotal : -1.15187397E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.54418698E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 5.00794792E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 5.00794792E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 5.00794792E-04, ]
|
|
pressure_GPa: -1.4734E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 1.50737 2.66539747
|
|
2 1.50737 2.66539747
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 0.252501055632759
|
|
Compensation charge over fine fft grid = 0.252514706640028
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
0.40868 -4.08147 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-4.08147 38.87551 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.11579 0.00000 0.00000 0.35885 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.11579 0.00000 0.00000 0.35885 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.11579 0.00000 0.00000 0.35885
|
|
0.00000 0.00000 0.35885 0.00000 0.00000 1.63896 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.35885 0.00000 0.00000 1.63896 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.35885 0.00000 0.00000 1.63896
|
|
Atom # 2
|
|
0.40868 -4.08147 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-4.08147 38.87551 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.11579 0.00000 0.00000 0.35885 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.11579 0.00000 0.00000 0.35885 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.11579 0.00000 0.00000 0.35885
|
|
0.00000 0.00000 0.35885 0.00000 0.00000 1.63896 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.35885 0.00000 0.00000 1.63896 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.35885 0.00000 0.00000 1.63896
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
1.71269 0.01728 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.01728 0.00025 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.55456 0.00000 0.00000 0.04757 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.55456 0.00000 0.00000 0.04757 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.55456 0.00000 0.00000 0.04757
|
|
0.00000 0.00000 0.04757 0.00000 0.00000 0.00163 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.04757 0.00000 0.00000 0.00163 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.04757 0.00000 0.00000 0.00163
|
|
Atom # 2
|
|
1.71269 0.01728 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.01728 0.00025 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.55456 0.00000 0.00000 0.04757 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.55456 0.00000 0.00000 0.04757 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.55456 0.00000 0.00000 0.04757
|
|
0.00000 0.00000 0.04757 0.00000 0.00000 0.00163 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.04757 0.00000 0.00000 0.00163 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.04757 0.00000 0.00000 0.00163
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 40.592E-09; max= 41.998E-07
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.89175000000000 0.89175000000000 0.89175000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 6.740653116003 6.740653116003 6.740653116003 bohr
|
|
= 3.567000000000 3.567000000000 3.567000000000 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.35442 Average Vxc (hartree)= -0.50145
|
|
Eigenvalues (hartree) for nkpt= 28 k points:
|
|
kpt# 1, nband= 6, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
|
|
-0.39211 0.26096 0.30334 0.33194 0.57364 0.65057
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 6, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 6.91881375821354E+00
|
|
hartree : 9.60010852230133E-01
|
|
xc : -4.30266830128620E+00
|
|
Ewald energy : -1.27864121210521E+01
|
|
psp_core : 9.19814512188249E-01
|
|
local_psp : -4.65296765585865E+00
|
|
spherical_terms : 1.42466915030477E+00
|
|
total_energy : -1.15187398052602E+01
|
|
total_energy_eV : -3.13440850424398E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 6, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 3.11872655214210E-01
|
|
Ewald energy : -1.27864121210521E+01
|
|
psp_core : 9.19814512188249E-01
|
|
xc_dc : -7.33037821245015E-01
|
|
spherical_terms : 7.69023036268305E-01
|
|
total_energy_dc : -1.15187397386263E+01
|
|
total_energy_dc_eV : -3.13440848611197E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.00794792E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.00794792E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 5.00794792E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.4734E+01 GPa]
|
|
- sigma(1 1)= 1.47338890E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.47338890E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.47338890E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 7 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 7, }
|
|
dimensions: {natom: 2, nkpt: 28, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 159, }
|
|
cutoff_energies: {ecut: 12.0, pawecutdg: 30.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 6.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3703266 3.3703266 G(1)= -0.1483536 0.1483536 0.1483536
|
|
R(2)= 3.3703266 0.0000000 3.3703266 G(2)= 0.1483536 -0.1483536 0.1483536
|
|
R(3)= 3.3703266 3.3703266 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
|
|
Unit cell volume ucvol= 7.6567760E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 12.000 => boxcut(ratio)= 2.15267
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
|
|
ecut(hartree)= 30.000 => boxcut(ratio)= 2.04220
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/C.xml
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/C.xml
|
|
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/C.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 1.50736703
|
|
1 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.94549E-03 BB= 0.56729E-02
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 1.30052589
|
|
mmax= 2001
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 1
|
|
Radial grid used for (t)core density is grid 1
|
|
Radial grid used for Vloc is grid 1
|
|
Radial grid used for pseudo valence density is grid 1
|
|
Mesh size for Vloc has been set to 1756 to avoid numerical noise.
|
|
Compensation charge density is not taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file tpaw1_3o_DS6_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 151.667 151.650
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 7, }
|
|
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-10, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -11.518716669327 -1.152E+01 4.379E-06 3.418E-10
|
|
ETOT 2 -11.518716669327 2.522E-13 4.537E-06 3.878E-11
|
|
|
|
At SCF step 2 nres2 = 3.88E-11 < tolvrs= 1.00E-10 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.03958256E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.03958256E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 5.03958256E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 7, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3703266, 3.3703266, ]
|
|
- [ 3.3703266, 0.0000000, 3.3703266, ]
|
|
- [ 3.3703266, 3.3703266, 0.0000000, ]
|
|
lattice_lengths: [ 4.76636, 4.76636, 4.76636, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.6567760E+01
|
|
convergence: {deltae: 2.522E-13, res2: 3.878E-11, residm: 4.537E-06, diffor: null, }
|
|
etotal : -1.15187167E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.54416387E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 5.03958256E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 5.03958256E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 5.03958256E-04, ]
|
|
pressure_GPa: -1.4827E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 1.50737 2.66539744
|
|
2 1.50737 2.66539744
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 0.252500583284101
|
|
Compensation charge over fine fft grid = 0.252514061048089
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
0.40868 -4.08147 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-4.08147 38.87549 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.11579 0.00000 0.00000 0.35885 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.11579 0.00000 0.00000 0.35885 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.11579 0.00000 0.00000 0.35885
|
|
0.00000 0.00000 0.35885 0.00000 0.00000 1.63897 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.35885 0.00000 0.00000 1.63897 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.35885 0.00000 0.00000 1.63897
|
|
Atom # 2
|
|
0.40868 -4.08147 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-4.08147 38.87549 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.11579 0.00000 0.00000 0.35885 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.11579 0.00000 0.00000 0.35885 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.11579 0.00000 0.00000 0.35885
|
|
0.00000 0.00000 0.35885 0.00000 0.00000 1.63897 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.35885 0.00000 0.00000 1.63897 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.35885 0.00000 0.00000 1.63897
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
1.71269 0.01727 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.01727 0.00025 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.55455 0.00000 0.00000 0.04757 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.55455 0.00000 0.00000 0.04757 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.55455 0.00000 0.00000 0.04757
|
|
0.00000 0.00000 0.04757 0.00000 0.00000 0.00163 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.04757 0.00000 0.00000 0.00163 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.04757 0.00000 0.00000 0.00163
|
|
Atom # 2
|
|
1.71269 0.01727 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.01727 0.00025 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.55455 0.00000 0.00000 0.04757 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.55455 0.00000 0.00000 0.04757 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.55455 0.00000 0.00000 0.04757
|
|
0.00000 0.00000 0.04757 0.00000 0.00000 0.00163 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.04757 0.00000 0.00000 0.00163 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.04757 0.00000 0.00000 0.00163
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 36.149E-09; max= 45.372E-07
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.89175000000000 0.89175000000000 0.89175000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 6.740653116003 6.740653116003 6.740653116003 bohr
|
|
= 3.567000000000 3.567000000000 3.567000000000 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.35442 Average Vxc (hartree)= -0.50145
|
|
Eigenvalues (hartree) for nkpt= 28 k points:
|
|
kpt# 1, nband= 6, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
|
|
-0.39211 0.26096 0.30334 0.33194 0.57364 0.65056
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 7, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 6.91881281162401E+00
|
|
hartree : 9.60010561934472E-01
|
|
xc : -4.30264621724179E+00
|
|
Ewald energy : -1.27864121210521E+01
|
|
psp_core : 9.19814512188249E-01
|
|
local_psp : -4.65296859835412E+00
|
|
spherical_terms : 1.42467208855848E+00
|
|
total_energy : -1.15187169623428E+01
|
|
total_energy_eV : -3.13440228837002E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 7, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 3.11851300647256E-01
|
|
Ewald energy : -1.27864121210521E+01
|
|
psp_core : 9.19814512188249E-01
|
|
xc_dc : -7.32993352951395E-01
|
|
spherical_terms : 7.69022991840917E-01
|
|
total_energy_dc : -1.15187166693270E+01
|
|
total_energy_dc_eV : -3.13440220863639E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.03958256E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.03958256E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 5.03958256E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.4827E+01 GPa]
|
|
- sigma(1 1)= 1.48269613E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.48269613E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.48269613E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 8 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 8, }
|
|
dimensions: {natom: 2, nkpt: 28, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 159, }
|
|
cutoff_energies: {ecut: 12.0, pawecutdg: 33.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 7.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3703266 3.3703266 G(1)= -0.1483536 0.1483536 0.1483536
|
|
R(2)= 3.3703266 0.0000000 3.3703266 G(2)= 0.1483536 -0.1483536 0.1483536
|
|
R(3)= 3.3703266 3.3703266 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
|
|
Unit cell volume ucvol= 7.6567760E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 12.000 => boxcut(ratio)= 2.15267
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 33.000 => boxcut(ratio)= 2.11254
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/C.xml
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/C.xml
|
|
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/C.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 1.50736703
|
|
1 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.94549E-03 BB= 0.56729E-02
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 1.30052589
|
|
mmax= 2001
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 1
|
|
Radial grid used for (t)core density is grid 1
|
|
Radial grid used for Vloc is grid 1
|
|
Radial grid used for pseudo valence density is grid 1
|
|
Mesh size for Vloc has been set to 1756 to avoid numerical noise.
|
|
Compensation charge density is not taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file tpaw1_3o_DS7_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 151.667 151.650
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 8, }
|
|
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-10, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -11.518723267540 -1.152E+01 4.670E-06 2.605E-10
|
|
ETOT 2 -11.518723267540 1.883E-13 4.776E-06 2.762E-11
|
|
|
|
At SCF step 2 nres2 = 2.76E-11 < tolvrs= 1.00E-10 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.06060815E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.06060815E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 5.06060815E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 8, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3703266, 3.3703266, ]
|
|
- [ 3.3703266, 0.0000000, 3.3703266, ]
|
|
- [ 3.3703266, 3.3703266, 0.0000000, ]
|
|
lattice_lengths: [ 4.76636, 4.76636, 4.76636, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.6567760E+01
|
|
convergence: {deltae: 1.883E-13, res2: 2.762E-11, residm: 4.776E-06, diffor: null, }
|
|
etotal : -1.15187233E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.54417258E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 5.06060815E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 5.06060815E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 5.06060815E-04, ]
|
|
pressure_GPa: -1.4889E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 1.50737 2.61943339
|
|
2 1.50737 2.66898328
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 0.252499145328240
|
|
Compensation charge over fine fft grid = 0.252502468308256
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
0.40868 -4.08146 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-4.08146 38.87541 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.11579 0.00000 0.00000 0.35884 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.11579 0.00000 0.00000 0.35884 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.11579 0.00000 0.00000 0.35884
|
|
0.00000 0.00000 0.35884 0.00000 0.00000 1.63900 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.35884 0.00000 0.00000 1.63900 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.35884 0.00000 0.00000 1.63900
|
|
Atom # 2
|
|
0.40868 -4.08146 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-4.08146 38.87541 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.11579 0.00000 0.00000 0.35884 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.11579 0.00000 0.00000 0.35884 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.11579 0.00000 0.00000 0.35884
|
|
0.00000 0.00000 0.35884 0.00000 0.00000 1.63900 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.35884 0.00000 0.00000 1.63900 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.35884 0.00000 0.00000 1.63900
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
1.71269 0.01727 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.01727 0.00025 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.55456 0.00000 0.00000 0.04757 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.55456 0.00000 0.00000 0.04757 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.55456 0.00000 0.00000 0.04757
|
|
0.00000 0.00000 0.04757 0.00000 0.00000 0.00163 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.04757 0.00000 0.00000 0.00163 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.04757 0.00000 0.00000 0.00163
|
|
Atom # 2
|
|
1.71269 0.01727 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.01727 0.00025 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.55456 0.00000 0.00000 0.04757 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.55456 0.00000 0.00000 0.04757 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.55456 0.00000 0.00000 0.04757
|
|
0.00000 0.00000 0.04757 0.00000 0.00000 0.00163 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.04757 0.00000 0.00000 0.00163 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.04757 0.00000 0.00000 0.00163
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 34.546E-09; max= 47.761E-07
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.89175000000000 0.89175000000000 0.89175000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 6.740653116003 6.740653116003 6.740653116003 bohr
|
|
= 3.567000000000 3.567000000000 3.567000000000 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.35442 Average Vxc (hartree)= -0.50145
|
|
Eigenvalues (hartree) for nkpt= 28 k points:
|
|
kpt# 1, nband= 6, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
|
|
-0.39211 0.26096 0.30334 0.33194 0.57364 0.65055
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 8, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 6.91881143103111E+00
|
|
hartree : 9.60006945833781E-01
|
|
xc : -4.30265617660852E+00
|
|
Ewald energy : -1.27864121210521E+01
|
|
psp_core : 9.19814512188249E-01
|
|
local_psp : -4.65296210668961E+00
|
|
spherical_terms : 1.42467385007678E+00
|
|
total_energy : -1.15187236652203E+01
|
|
total_energy_eV : -3.13440411231575E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 8, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 3.11855281180917E-01
|
|
Ewald energy : -1.27864121210521E+01
|
|
psp_core : 9.19814512188249E-01
|
|
xc_dc : -7.33003780317548E-01
|
|
spherical_terms : 7.69022840460458E-01
|
|
total_energy_dc : -1.15187232675400E+01
|
|
total_energy_dc_eV : -3.13440400410144E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.06060815E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.06060815E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 5.06060815E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.4889E+01 GPa]
|
|
- sigma(1 1)= 1.48888207E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.48888207E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.48888207E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 9 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 9, }
|
|
dimensions: {natom: 2, nkpt: 28, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 159, }
|
|
cutoff_energies: {ecut: 12.0, pawecutdg: 36.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 8.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3703266 3.3703266 G(1)= -0.1483536 0.1483536 0.1483536
|
|
R(2)= 3.3703266 0.0000000 3.3703266 G(2)= 0.1483536 -0.1483536 0.1483536
|
|
R(3)= 3.3703266 3.3703266 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
|
|
Unit cell volume ucvol= 7.6567760E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 12.000 => boxcut(ratio)= 2.15267
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 36.000 => boxcut(ratio)= 2.02261
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/C.xml
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/C.xml
|
|
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/C.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 1.50736703
|
|
1 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.94549E-03 BB= 0.56729E-02
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 1.30052589
|
|
mmax= 2001
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 1
|
|
Radial grid used for (t)core density is grid 1
|
|
Radial grid used for Vloc is grid 1
|
|
Radial grid used for pseudo valence density is grid 1
|
|
Mesh size for Vloc has been set to 1756 to avoid numerical noise.
|
|
Compensation charge density is not taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file tpaw1_3o_DS8_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 151.667 151.650
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 9, }
|
|
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-10, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -11.518738375951 -1.152E+01 4.852E-06 2.717E-10
|
|
ETOT 2 -11.518738375950 4.778E-13 4.897E-06 2.120E-11
|
|
|
|
At SCF step 2 nres2 = 2.12E-11 < tolvrs= 1.00E-10 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.06294989E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.06294989E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 5.06294989E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 9, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3703266, 3.3703266, ]
|
|
- [ 3.3703266, 0.0000000, 3.3703266, ]
|
|
- [ 3.3703266, 3.3703266, 0.0000000, ]
|
|
lattice_lengths: [ 4.76636, 4.76636, 4.76636, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.6567760E+01
|
|
convergence: {deltae: 4.778E-13, res2: 2.120E-11, residm: 4.897E-06, diffor: null, }
|
|
etotal : -1.15187384E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.54418041E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 5.06294989E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 5.06294989E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 5.06294989E-04, ]
|
|
pressure_GPa: -1.4896E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 1.50737 2.61943288
|
|
2 1.50737 2.66898280
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 0.252499083852466
|
|
Compensation charge over fine fft grid = 0.252503145927538
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
0.40868 -4.08146 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-4.08146 38.87542 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.11579 0.00000 0.00000 0.35884 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.11579 0.00000 0.00000 0.35884 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.11579 0.00000 0.00000 0.35884
|
|
0.00000 0.00000 0.35884 0.00000 0.00000 1.63899 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.35884 0.00000 0.00000 1.63899 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.35884 0.00000 0.00000 1.63899
|
|
Atom # 2
|
|
0.40868 -4.08146 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-4.08146 38.87542 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.11579 0.00000 0.00000 0.35884 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.11579 0.00000 0.00000 0.35884 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.11579 0.00000 0.00000 0.35884
|
|
0.00000 0.00000 0.35884 0.00000 0.00000 1.63899 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.35884 0.00000 0.00000 1.63899 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.35884 0.00000 0.00000 1.63899
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
1.71269 0.01728 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.01728 0.00025 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.55456 0.00000 0.00000 0.04757 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.55456 0.00000 0.00000 0.04757 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.55456 0.00000 0.00000 0.04757
|
|
0.00000 0.00000 0.04757 0.00000 0.00000 0.00163 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.04757 0.00000 0.00000 0.00163 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.04757 0.00000 0.00000 0.00163
|
|
Atom # 2
|
|
1.71269 0.01728 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.01728 0.00025 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.55456 0.00000 0.00000 0.04757 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.55456 0.00000 0.00000 0.04757 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.55456 0.00000 0.00000 0.04757
|
|
0.00000 0.00000 0.04757 0.00000 0.00000 0.00163 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.04757 0.00000 0.00000 0.00163 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.04757 0.00000 0.00000 0.00163
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 33.676E-09; max= 48.971E-07
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.89175000000000 0.89175000000000 0.89175000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 6.740653116003 6.740653116003 6.740653116003 bohr
|
|
= 3.567000000000 3.567000000000 3.567000000000 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.35442 Average Vxc (hartree)= -0.50145
|
|
Eigenvalues (hartree) for nkpt= 28 k points:
|
|
kpt# 1, nband= 6, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
|
|
-0.39211 0.26096 0.30334 0.33194 0.57364 0.65055
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 9, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 6.91881067732472E+00
|
|
hartree : 9.60006504213522E-01
|
|
xc : -4.30267092450576E+00
|
|
Ewald energy : -1.27864121210521E+01
|
|
psp_core : 9.19814512188249E-01
|
|
local_psp : -4.65295893109145E+00
|
|
spherical_terms : 1.42467154704228E+00
|
|
total_energy : -1.15187387358805E+01
|
|
total_energy_eV : -3.13440821325096E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 9, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 3.11862777202038E-01
|
|
Ewald energy : -1.27864121210521E+01
|
|
psp_core : 9.19814512188249E-01
|
|
xc_dc : -7.33026363649062E-01
|
|
spherical_terms : 7.69022819360793E-01
|
|
total_energy_dc : -1.15187383759501E+01
|
|
total_energy_dc_eV : -3.13440811530890E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.06294989E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.06294989E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 5.06294989E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.4896E+01 GPa]
|
|
- sigma(1 1)= 1.48957103E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.48957103E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.48957103E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 10 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 10, }
|
|
dimensions: {natom: 2, nkpt: 28, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 159, }
|
|
cutoff_energies: {ecut: 12.0, pawecutdg: 39.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 9.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.3703266 3.3703266 G(1)= -0.1483536 0.1483536 0.1483536
|
|
R(2)= 3.3703266 0.0000000 3.3703266 G(2)= 0.1483536 -0.1483536 0.1483536
|
|
R(3)= 3.3703266 3.3703266 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
|
|
Unit cell volume ucvol= 7.6567760E+01 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 12.000 => boxcut(ratio)= 2.15267
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 39.000 => boxcut(ratio)= 2.24140
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 48.982657 Hartrees makes boxcut=2
|
|
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/C.xml
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/C.xml
|
|
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/C.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 1.50736703
|
|
1 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.94549E-03 BB= 0.56729E-02
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 1.30052589
|
|
mmax= 2001
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 1
|
|
Radial grid used for (t)core density is grid 1
|
|
Radial grid used for Vloc is grid 1
|
|
Radial grid used for pseudo valence density is grid 1
|
|
Mesh size for Vloc has been set to 1756 to avoid numerical noise.
|
|
Compensation charge density is not taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file tpaw1_3o_DS9_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 151.667 151.650
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 10, }
|
|
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-10, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -11.518752751709 -1.152E+01 4.911E-06 4.361E-10
|
|
ETOT 2 -11.518752751709 3.055E-13 4.893E-06 5.077E-11
|
|
|
|
At SCF step 2 nres2 = 5.08E-11 < tolvrs= 1.00E-10 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.05456128E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.05456128E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 5.05456128E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 10, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3703266, 3.3703266, ]
|
|
- [ 3.3703266, 0.0000000, 3.3703266, ]
|
|
- [ 3.3703266, 3.3703266, 0.0000000, ]
|
|
lattice_lengths: [ 4.76636, 4.76636, 4.76636, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.6567760E+01
|
|
convergence: {deltae: 3.055E-13, res2: 5.077E-11, residm: 4.893E-06, diffor: null, }
|
|
etotal : -1.15187528E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.54418307E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 5.05456128E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 5.05456128E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 5.05456128E-04, ]
|
|
pressure_GPa: -1.4871E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 1.50737 2.67657673
|
|
2 1.50737 2.65605016
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 0.252499599273249
|
|
Compensation charge over fine fft grid = 0.252497392737768
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
0.40868 -4.08146 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-4.08146 38.87540 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.11579 0.00000 0.00000 0.35884 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.11579 0.00000 0.00000 0.35884 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.11579 0.00000 0.00000 0.35884
|
|
0.00000 0.00000 0.35884 0.00000 0.00000 1.63900 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.35884 0.00000 0.00000 1.63900 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.35884 0.00000 0.00000 1.63900
|
|
Atom # 2
|
|
0.40868 -4.08146 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-4.08146 38.87540 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.11579 0.00000 0.00000 0.35884 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.11579 0.00000 0.00000 0.35884 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.11579 0.00000 0.00000 0.35884
|
|
0.00000 0.00000 0.35884 0.00000 0.00000 1.63900 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.35884 0.00000 0.00000 1.63900 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.35884 0.00000 0.00000 1.63900
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
1.71270 0.01728 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.01728 0.00025 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.55456 0.00000 0.00000 0.04757 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.55456 0.00000 0.00000 0.04757 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.55456 0.00000 0.00000 0.04757
|
|
0.00000 0.00000 0.04757 0.00000 0.00000 0.00163 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.04757 0.00000 0.00000 0.00163 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.04757 0.00000 0.00000 0.00163
|
|
Atom # 2
|
|
1.71270 0.01728 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.01728 0.00025 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.55456 0.00000 0.00000 0.04757 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.55456 0.00000 0.00000 0.04757 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.55456 0.00000 0.00000 0.04757
|
|
0.00000 0.00000 0.04757 0.00000 0.00000 0.00163 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.04757 0.00000 0.00000 0.00163 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.04757 0.00000 0.00000 0.00163
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 32.680E-09; max= 48.929E-07
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.89175000000000 0.89175000000000 0.89175000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 6.740653116003 6.740653116003 6.740653116003 bohr
|
|
= 3.567000000000 3.567000000000 3.567000000000 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.35442 Average Vxc (hartree)= -0.50145
|
|
Eigenvalues (hartree) for nkpt= 28 k points:
|
|
kpt# 1, nband= 6, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
|
|
-0.39211 0.26096 0.30334 0.33194 0.57364 0.65055
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 10, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 6.91881177545045E+00
|
|
hartree : 9.60004744618677E-01
|
|
xc : -4.30268536952408E+00
|
|
Ewald energy : -1.27864121210521E+01
|
|
psp_core : 9.19814512188249E-01
|
|
local_psp : -4.65295453597623E+00
|
|
spherical_terms : 1.42466862703271E+00
|
|
total_energy : -1.15187523672623E+01
|
|
total_energy_eV : -3.13441192253858E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 10, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 3.11866551524145E-01
|
|
Ewald energy : -1.27864121210521E+01
|
|
psp_core : 9.19814512188249E-01
|
|
xc_dc : -7.33044548106706E-01
|
|
spherical_terms : 7.69022853737823E-01
|
|
total_energy_dc : -1.15187527517086E+01
|
|
total_energy_dc_eV : -3.13441202715173E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.05456128E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.05456128E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 5.05456128E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.4871E+01 GPa]
|
|
- sigma(1 1)= 1.48710302E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.48710302E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.48710302E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 6.7406531160E+00 6.7406531160E+00 6.7406531160E+00 Bohr
|
|
amu 1.20110000E+01
|
|
ecut 1.20000000E+01 Hartree
|
|
ecutsm 5.00000000E-01 Hartree
|
|
etotal1 -1.1518201683E+01
|
|
etotal2 -1.1518333032E+01
|
|
etotal3 -1.1518666700E+01
|
|
etotal4 -1.1518802859E+01
|
|
etotal5 -1.1518785111E+01
|
|
etotal6 -1.1518739739E+01
|
|
etotal7 -1.1518716669E+01
|
|
etotal8 -1.1518723268E+01
|
|
etotal9 -1.1518738376E+01
|
|
etotal10 -1.1518752752E+01
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart2 -7.8020224613E-32 7.8020224613E-32 -7.8020224613E-32
|
|
7.8020224613E-32 -7.8020224613E-32 7.8020224613E-32
|
|
fcart3 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart4 -8.7382651566E-30 2.3718148282E-29 -1.1234912344E-29
|
|
8.7382651566E-30 -2.3718148282E-29 1.1234912344E-29
|
|
fcart5 3.7449707814E-30 -3.7449707814E-30 -1.2483235938E-30
|
|
-3.7449707814E-30 3.7449707814E-30 1.2483235938E-30
|
|
fcart6 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart7 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart8 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart9 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart10 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
- fftalg 512
|
|
getwfk -1
|
|
ixc -1012
|
|
jdtset 1 2 3 4 5 6 7 8 9 10
|
|
kpt -8.33333333E-02 -1.66666667E-01 0.00000000E+00
|
|
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
|
|
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
|
|
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
|
|
-8.33333333E-02 5.00000000E-01 0.00000000E+00
|
|
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
|
|
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
|
|
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
|
|
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
|
|
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
|
|
-8.33333333E-02 3.33333333E-01 0.00000000E+00
|
|
-1.66666667E-01 4.16666667E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
-1.66666667E-01 5.00000000E-01 8.33333333E-02
|
|
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
|
|
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
|
|
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
|
|
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
|
|
-8.33333333E-02 1.66666667E-01 0.00000000E+00
|
|
-1.66666667E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 3.33333333E-01 0.00000000E+00
|
|
-3.33333333E-01 4.16666667E-01 0.00000000E+00
|
|
-4.16666667E-01 5.00000000E-01 0.00000000E+00
|
|
-3.33333333E-01 5.00000000E-01 8.33333333E-02
|
|
-2.50000000E-01 5.00000000E-01 1.66666667E-01
|
|
-8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
-4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
kptrlatt 6 -6 6 -6 6 6 -6 -6 6
|
|
kptrlen 4.04439187E+01
|
|
P mkmem 28
|
|
natom 2
|
|
nband 6
|
|
ndtset 10
|
|
ngfft 16 16 16
|
|
ngfftdg1 16 16 16
|
|
ngfftdg2 18 18 18
|
|
ngfftdg3 20 20 20
|
|
ngfftdg4 20 20 20
|
|
ngfftdg5 24 24 24
|
|
ngfftdg6 24 24 24
|
|
ngfftdg7 24 24 24
|
|
ngfftdg8 27 27 27
|
|
ngfftdg9 27 27 27
|
|
ngfftdg10 30 30 30
|
|
nkpt 28
|
|
nstep 20
|
|
nsym 48
|
|
ntypat 1
|
|
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
pawecutdg1 1.20000000E+01 Hartree
|
|
pawecutdg2 1.50000000E+01 Hartree
|
|
pawecutdg3 1.80000000E+01 Hartree
|
|
pawecutdg4 2.10000000E+01 Hartree
|
|
pawecutdg5 2.40000000E+01 Hartree
|
|
pawecutdg6 2.70000000E+01 Hartree
|
|
pawecutdg7 3.00000000E+01 Hartree
|
|
pawecutdg8 3.30000000E+01 Hartree
|
|
pawecutdg9 3.60000000E+01 Hartree
|
|
pawecutdg10 3.90000000E+01 Hartree
|
|
prtden 0
|
|
prteig 0
|
|
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 227
|
|
strten1 4.8800243414E-04 4.8800243414E-04 4.8800243414E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 5.2115737818E-04 5.2115737818E-04 5.2115737818E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten3 5.1683973672E-04 5.1683973672E-04 5.1683973672E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten4 5.0609940453E-04 5.0609940453E-04 5.0609940453E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten5 4.9956284409E-04 4.9956284409E-04 4.9956284409E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten6 5.0079479244E-04 5.0079479244E-04 5.0079479244E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten7 5.0395825636E-04 5.0395825636E-04 5.0395825636E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten8 5.0606081520E-04 5.0606081520E-04 5.0606081520E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten9 5.0629498906E-04 5.0629498906E-04 5.0629498906E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten10 5.0545612756E-04 5.0545612756E-04 5.0545612756E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
|
|
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
|
|
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
|
|
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
|
|
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
|
|
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
|
|
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
|
|
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
|
|
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
|
|
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
|
|
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
|
|
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
|
|
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
|
|
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
|
|
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
|
|
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
|
|
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
|
|
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
|
|
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
|
|
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
tolvrs 1.00000000E-10
|
|
typat 1 1
|
|
useylm 1
|
|
wtk 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778
|
|
0.05556 0.02778 0.05556 0.05556 0.02778 0.02778
|
|
0.02778 0.05556 0.02778 0.05556 0.05556 0.05556
|
|
0.02778 0.02778 0.02778 0.02778 0.02778 0.05556
|
|
0.05556 0.00926 0.00926 0.00926
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
8.9175000000E-01 8.9175000000E-01 8.9175000000E-01
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.6851632790E+00 1.6851632790E+00 1.6851632790E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
znucl 6.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
|
|
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
|
|
- Comment: PAW calculations. Strong suggestion to cite this paper.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
|
|
-
|
|
- [2] Libxc: A library of exchange and correlation functionals for density functional theory.
|
|
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
|
|
- Comment: to be cited when LibXC is used (negative value of ixc)
|
|
- Strong suggestion to cite this paper.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
|
|
-
|
|
- [3] The Abinit project: Impact, environment and recent developments.
|
|
- Computer Phys. Comm. 248, 107042 (2020).
|
|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
|
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
|
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
|
|
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- 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
|
|
-
|
|
- [4] 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
|
|
-
|
|
- [5] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
|
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
|
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
|
- B.Xu, A.Zhou, J.W.Zwanziger.
|
|
- Comment: the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 9.5 wall= 9.6
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 37 WARNINGs and 28 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 9.5 wall= 9.6
|