mirror of https://github.com/abinit/abinit.git
1553 lines
84 KiB
Plaintext
1553 lines
84 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 19h03 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/tutorespfn_telast_4/telast_4.abi
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- output file -> telast_4.abo
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- root for input files -> telast_4i
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- root for output files -> telast_4o
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DATASET 1 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
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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 = 7 lmnmax = 6
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lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
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natom = 4 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 12 n1xccc = 2501 ntypat = 2
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occopt = 1 xclevel = 1
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- mband = 8 mffmem = 1 mkmem = 8
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mpw = 386 nfft = 7680 nkpt = 8
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================================================================================
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P This job should need less than 4.092 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.379 Mbytes ; DEN or POT disk file : 0.061 Mbytes.
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================================================================================
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DATASET 2 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
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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 = 7 lmnmax = 6
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lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
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natom = 4 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 12 n1xccc = 2501 ntypat = 2
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occopt = 1 xclevel = 1
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- mband = 8 mffmem = 1 mkmem = 64
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mpw = 386 nfft = 7680 nkpt = 64
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================================================================================
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P This job should need less than 7.067 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 3.018 Mbytes ; DEN or POT disk file : 0.061 Mbytes.
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================================================================================
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DATASET 3 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
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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 = 7 lmnmax = 6
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lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
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natom = 4 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 12 n1xccc = 2501 ntypat = 2
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occopt = 1 xclevel = 1
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- mband = 8 mffmem = 1 mkmem = 8
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mpw = 386 nfft = 7680 nkpt = 8
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================================================================================
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P This job should need less than 4.092 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.379 Mbytes ; DEN or POT disk file : 0.061 Mbytes.
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================================================================================
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DATASET 4 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
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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 = 7 lmnmax = 6
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lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
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natom = 4 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 12 n1xccc = 2501 ntypat = 2
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occopt = 1 xclevel = 1
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- mband = 8 mffmem = 1 mkmem = 64
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mpw = 386 nfft = 7680 nkpt = 64
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================================================================================
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P This job should need less than 7.067 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 3.018 Mbytes ; DEN or POT disk file : 0.061 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 = 0
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-
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- outvars: echo of global parameters not present in the input file
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- max_nthreads = 0
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-
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-outvars: echo values of preprocessed input variables --------
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acell 7.2488954246E+00 7.2488954246E+00 1.1879499870E+01 Bohr
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amu 2.69815390E+01 3.09737620E+01
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berryopt1 0
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berryopt2 -1
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berryopt3 0
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berryopt4 -1
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diemac 9.00000000E+00
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ecut 6.00000000E+00 Hartree
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ecutsm 5.00000000E-01 Hartree
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- fftalg 512
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getwfk1 0
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getwfk2 -1
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getwfk3 -1
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getwfk4 -1
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ixc -1012
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jdtset 1 2 3 4
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kpt1 0.00000000E+00 0.00000000E+00 1.25000000E-01
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2.50000000E-01 0.00000000E+00 1.25000000E-01
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5.00000000E-01 0.00000000E+00 1.25000000E-01
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2.50000000E-01 2.50000000E-01 1.25000000E-01
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0.00000000E+00 0.00000000E+00 3.75000000E-01
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2.50000000E-01 0.00000000E+00 3.75000000E-01
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5.00000000E-01 0.00000000E+00 3.75000000E-01
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2.50000000E-01 2.50000000E-01 3.75000000E-01
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kpt2 0.00000000E+00 0.00000000E+00 1.25000000E-01
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2.50000000E-01 0.00000000E+00 1.25000000E-01
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5.00000000E-01 0.00000000E+00 1.25000000E-01
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-2.50000000E-01 0.00000000E+00 1.25000000E-01
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0.00000000E+00 2.50000000E-01 1.25000000E-01
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2.50000000E-01 2.50000000E-01 1.25000000E-01
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5.00000000E-01 2.50000000E-01 1.25000000E-01
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-2.50000000E-01 2.50000000E-01 1.25000000E-01
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0.00000000E+00 5.00000000E-01 1.25000000E-01
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2.50000000E-01 5.00000000E-01 1.25000000E-01
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5.00000000E-01 5.00000000E-01 1.25000000E-01
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-2.50000000E-01 5.00000000E-01 1.25000000E-01
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0.00000000E+00 -2.50000000E-01 1.25000000E-01
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2.50000000E-01 -2.50000000E-01 1.25000000E-01
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5.00000000E-01 -2.50000000E-01 1.25000000E-01
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-2.50000000E-01 -2.50000000E-01 1.25000000E-01
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0.00000000E+00 0.00000000E+00 3.75000000E-01
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2.50000000E-01 0.00000000E+00 3.75000000E-01
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5.00000000E-01 0.00000000E+00 3.75000000E-01
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-2.50000000E-01 0.00000000E+00 3.75000000E-01
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0.00000000E+00 2.50000000E-01 3.75000000E-01
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2.50000000E-01 2.50000000E-01 3.75000000E-01
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5.00000000E-01 2.50000000E-01 3.75000000E-01
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-2.50000000E-01 2.50000000E-01 3.75000000E-01
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0.00000000E+00 5.00000000E-01 3.75000000E-01
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2.50000000E-01 5.00000000E-01 3.75000000E-01
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5.00000000E-01 5.00000000E-01 3.75000000E-01
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-2.50000000E-01 5.00000000E-01 3.75000000E-01
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0.00000000E+00 -2.50000000E-01 3.75000000E-01
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2.50000000E-01 -2.50000000E-01 3.75000000E-01
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5.00000000E-01 -2.50000000E-01 3.75000000E-01
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-2.50000000E-01 -2.50000000E-01 3.75000000E-01
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0.00000000E+00 0.00000000E+00 -3.75000000E-01
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2.50000000E-01 0.00000000E+00 -3.75000000E-01
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5.00000000E-01 0.00000000E+00 -3.75000000E-01
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-2.50000000E-01 0.00000000E+00 -3.75000000E-01
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0.00000000E+00 2.50000000E-01 -3.75000000E-01
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2.50000000E-01 2.50000000E-01 -3.75000000E-01
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5.00000000E-01 2.50000000E-01 -3.75000000E-01
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-2.50000000E-01 2.50000000E-01 -3.75000000E-01
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0.00000000E+00 5.00000000E-01 -3.75000000E-01
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2.50000000E-01 5.00000000E-01 -3.75000000E-01
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5.00000000E-01 5.00000000E-01 -3.75000000E-01
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-2.50000000E-01 5.00000000E-01 -3.75000000E-01
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0.00000000E+00 -2.50000000E-01 -3.75000000E-01
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2.50000000E-01 -2.50000000E-01 -3.75000000E-01
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5.00000000E-01 -2.50000000E-01 -3.75000000E-01
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-2.50000000E-01 -2.50000000E-01 -3.75000000E-01
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0.00000000E+00 0.00000000E+00 -1.25000000E-01
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2.50000000E-01 0.00000000E+00 -1.25000000E-01
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kpt3 0.00000000E+00 0.00000000E+00 1.25000000E-01
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2.50000000E-01 0.00000000E+00 1.25000000E-01
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5.00000000E-01 0.00000000E+00 1.25000000E-01
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2.50000000E-01 2.50000000E-01 1.25000000E-01
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0.00000000E+00 0.00000000E+00 3.75000000E-01
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2.50000000E-01 0.00000000E+00 3.75000000E-01
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5.00000000E-01 0.00000000E+00 3.75000000E-01
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2.50000000E-01 2.50000000E-01 3.75000000E-01
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kpt4 0.00000000E+00 0.00000000E+00 1.25000000E-01
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2.50000000E-01 0.00000000E+00 1.25000000E-01
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5.00000000E-01 0.00000000E+00 1.25000000E-01
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-2.50000000E-01 0.00000000E+00 1.25000000E-01
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0.00000000E+00 2.50000000E-01 1.25000000E-01
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2.50000000E-01 2.50000000E-01 1.25000000E-01
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5.00000000E-01 2.50000000E-01 1.25000000E-01
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-2.50000000E-01 2.50000000E-01 1.25000000E-01
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0.00000000E+00 5.00000000E-01 1.25000000E-01
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2.50000000E-01 5.00000000E-01 1.25000000E-01
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5.00000000E-01 5.00000000E-01 1.25000000E-01
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-2.50000000E-01 5.00000000E-01 1.25000000E-01
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0.00000000E+00 -2.50000000E-01 1.25000000E-01
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2.50000000E-01 -2.50000000E-01 1.25000000E-01
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5.00000000E-01 -2.50000000E-01 1.25000000E-01
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-2.50000000E-01 -2.50000000E-01 1.25000000E-01
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0.00000000E+00 0.00000000E+00 3.75000000E-01
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2.50000000E-01 0.00000000E+00 3.75000000E-01
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5.00000000E-01 0.00000000E+00 3.75000000E-01
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-2.50000000E-01 0.00000000E+00 3.75000000E-01
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0.00000000E+00 2.50000000E-01 3.75000000E-01
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2.50000000E-01 2.50000000E-01 3.75000000E-01
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5.00000000E-01 2.50000000E-01 3.75000000E-01
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-2.50000000E-01 2.50000000E-01 3.75000000E-01
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0.00000000E+00 5.00000000E-01 3.75000000E-01
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2.50000000E-01 5.00000000E-01 3.75000000E-01
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5.00000000E-01 5.00000000E-01 3.75000000E-01
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-2.50000000E-01 5.00000000E-01 3.75000000E-01
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0.00000000E+00 -2.50000000E-01 3.75000000E-01
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2.50000000E-01 -2.50000000E-01 3.75000000E-01
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5.00000000E-01 -2.50000000E-01 3.75000000E-01
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-2.50000000E-01 -2.50000000E-01 3.75000000E-01
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0.00000000E+00 0.00000000E+00 -3.75000000E-01
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2.50000000E-01 0.00000000E+00 -3.75000000E-01
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5.00000000E-01 0.00000000E+00 -3.75000000E-01
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-2.50000000E-01 0.00000000E+00 -3.75000000E-01
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0.00000000E+00 2.50000000E-01 -3.75000000E-01
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2.50000000E-01 2.50000000E-01 -3.75000000E-01
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5.00000000E-01 2.50000000E-01 -3.75000000E-01
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-2.50000000E-01 2.50000000E-01 -3.75000000E-01
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0.00000000E+00 5.00000000E-01 -3.75000000E-01
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2.50000000E-01 5.00000000E-01 -3.75000000E-01
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5.00000000E-01 5.00000000E-01 -3.75000000E-01
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-2.50000000E-01 5.00000000E-01 -3.75000000E-01
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0.00000000E+00 -2.50000000E-01 -3.75000000E-01
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2.50000000E-01 -2.50000000E-01 -3.75000000E-01
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5.00000000E-01 -2.50000000E-01 -3.75000000E-01
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-2.50000000E-01 -2.50000000E-01 -3.75000000E-01
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0.00000000E+00 0.00000000E+00 -1.25000000E-01
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2.50000000E-01 0.00000000E+00 -1.25000000E-01
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outvar_i_n : Printing only first 50 k-points.
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kptopt1 1
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kptopt2 3
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kptopt3 1
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kptopt4 3
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kptrlatt 4 0 0 0 4 0 0 0 4
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kptrlen 2.89955817E+01
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P mkmem1 8
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P mkmem2 64
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P mkmem3 8
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P mkmem4 64
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natom 4
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nband1 8
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nband2 8
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nband3 8
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nband4 8
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ndtset 4
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ngfft 16 16 30
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nkpt1 8
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nkpt2 64
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nkpt3 8
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nkpt4 64
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nstep 40
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nsym 12
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ntypat 2
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occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000
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occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000
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occ3 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000
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occ4 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000
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optforces 1
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rprim1 8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
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-8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 9.9990000000E-01
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rprim2 8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
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-8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 9.9990000000E-01
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rprim3 8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
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-8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0001000000E+00
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rprim4 8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
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-8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0001000000E+00
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shiftk 0.00000000E+00 0.00000000E+00 5.00000000E-01
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spgroup 186
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symrel 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1
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1 1 0 -1 0 0 0 0 1 -1 0 0 1 1 0 0 0 1
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0 1 0 -1 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 1
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-1 0 0 0 -1 0 0 0 1 0 -1 0 -1 0 0 0 0 1
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-1 -1 0 1 0 0 0 0 1 1 0 0 -1 -1 0 0 0 1
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0 -1 0 1 1 0 0 0 1 1 1 0 0 -1 0 0 0 1
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tnons 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
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0.0000000 0.0000000 0.5000000 -0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.5000000
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0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
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-0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
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-0.0000000 -0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
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tolvrs 1.00000000E-18
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typat 1 1 2 2
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wtk1 0.03125 0.18750 0.09375 0.18750 0.03125 0.18750
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0.09375 0.18750
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wtk2 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563
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wtk3 0.03125 0.18750 0.09375 0.18750 0.03125 0.18750
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0.09375 0.18750
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wtk4 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563
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outvars : Printing only first 50 k-points.
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xangst1 -1.1073434536E+00 1.9179751231E+00 0.0000000000E+00
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1.1073434536E+00 1.9179751231E+00 3.1428659723E+00
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-1.1073434536E+00 1.9179751231E+00 2.3582461391E+00
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1.1073434536E+00 1.9179751231E+00 5.5011121114E+00
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xangst2 -1.1073434536E+00 1.9179751231E+00 0.0000000000E+00
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1.1073434536E+00 1.9179751231E+00 3.1428659723E+00
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-1.1073434536E+00 1.9179751231E+00 2.3582461391E+00
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1.1073434536E+00 1.9179751231E+00 5.5011121114E+00
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xangst3 -1.1073434536E+00 1.9179751231E+00 0.0000000000E+00
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1.1073434536E+00 1.9179751231E+00 3.1434946084E+00
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-1.1073434536E+00 1.9179751231E+00 2.3587178355E+00
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1.1073434536E+00 1.9179751231E+00 5.5022124439E+00
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xangst4 -1.1073434536E+00 1.9179751231E+00 0.0000000000E+00
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1.1073434536E+00 1.9179751231E+00 3.1434946084E+00
|
|
-1.1073434536E+00 1.9179751231E+00 2.3587178355E+00
|
|
1.1073434536E+00 1.9179751231E+00 5.5022124439E+00
|
|
xcart1 -2.0925758624E+00 3.6244477123E+00 0.0000000000E+00
|
|
2.0925758624E+00 3.6244477123E+00 5.9391559600E+00
|
|
-2.0925758624E+00 3.6244477123E+00 4.4564393569E+00
|
|
2.0925758624E+00 3.6244477123E+00 1.0395595317E+01
|
|
xcart2 -2.0925758624E+00 3.6244477123E+00 0.0000000000E+00
|
|
2.0925758624E+00 3.6244477123E+00 5.9391559600E+00
|
|
-2.0925758624E+00 3.6244477123E+00 4.4564393569E+00
|
|
2.0925758624E+00 3.6244477123E+00 1.0395595317E+01
|
|
xcart3 -2.0925758624E+00 3.6244477123E+00 0.0000000000E+00
|
|
2.0925758624E+00 3.6244477123E+00 5.9403439100E+00
|
|
-2.0925758624E+00 3.6244477123E+00 4.4573307339E+00
|
|
2.0925758624E+00 3.6244477123E+00 1.0397674644E+01
|
|
xcart4 -2.0925758624E+00 3.6244477123E+00 0.0000000000E+00
|
|
2.0925758624E+00 3.6244477123E+00 5.9403439100E+00
|
|
-2.0925758624E+00 3.6244477123E+00 4.4573307339E+00
|
|
2.0925758624E+00 3.6244477123E+00 1.0397674644E+01
|
|
xred 3.3333333333E-01 6.6666666667E-01 0.0000000000E+00
|
|
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
|
|
3.3333333333E-01 6.6666666667E-01 3.7517446813E-01
|
|
6.6666666667E-01 3.3333333333E-01 8.7517446813E-01
|
|
znucl 13.00000 15.00000
|
|
|
|
================================================================================
|
|
|
|
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.
|
|
|
|
================================================================================
|
|
== DATASET 1 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 1, }
|
|
dimensions: {natom: 4, nkpt: 8, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 386, }
|
|
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 6.2777276 3.6244477 0.0000000 G(1)= 0.0796467 0.1379521 0.0000000
|
|
R(2)= -6.2777276 3.6244477 0.0000000 G(2)= -0.0796467 0.1379521 0.0000000
|
|
R(3)= 0.0000000 0.0000000 11.8783119 G(3)= 0.0000000 0.0000000 0.0841870
|
|
Unit cell volume ucvol= 5.4054148E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 30
|
|
ecut(hartree)= 6.000 => boxcut(ratio)= 2.00174
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Al.psp8
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Al.psp8
|
|
- Al ONCVPSP-3.3.0 r_core= 1.76802 1.76802 1.70587
|
|
- 13.00000 3.00000 171102 znucl, zion, pspdat
|
|
8 -1012 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
5.99000000000000 5.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
|
|
nproj 2 2 2
|
|
extension_switch 1
|
|
pspatm : epsatm= 0.57439192
|
|
--- l ekb(1:nproj) -->
|
|
0 5.725870 0.726131
|
|
1 6.190420 0.914022
|
|
2 -4.229503 -0.925599
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/P.psp8
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/P.psp8
|
|
- P ONCVPSP-3.3.0 r_core= 1.46089 1.55067 1.70594
|
|
- 15.00000 5.00000 171102 znucl, zion, pspdat
|
|
8 -1012 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
5.99000000000000 5.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
|
|
nproj 2 2 2
|
|
extension_switch 1
|
|
pspatm : epsatm= 7.03163490
|
|
--- l ekb(1:nproj) -->
|
|
0 6.795192 1.078292
|
|
1 3.452929 0.907117
|
|
2 -3.024864 -0.802189
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
2.43392858E+02 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 378.625 378.563
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-18, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -18.599703811517 -1.860E+01 1.931E-02 8.151E+00 7.579E-04 7.579E-04
|
|
ETOT 2 -18.624626473083 -2.492E-02 1.890E-05 5.297E-01 1.006E-03 2.479E-04
|
|
ETOT 3 -18.625858635218 -1.232E-03 5.525E-06 1.006E-02 2.128E-04 3.509E-05
|
|
ETOT 4 -18.625871322642 -1.269E-05 4.449E-08 1.849E-04 6.525E-05 3.016E-05
|
|
ETOT 5 -18.625871445839 -1.232E-07 1.417E-09 2.552E-06 1.647E-05 1.369E-05
|
|
ETOT 6 -18.625871448608 -2.770E-09 5.837E-11 7.964E-08 9.107E-06 2.280E-05
|
|
ETOT 7 -18.625871448755 -1.463E-10 3.210E-12 1.516E-09 2.165E-06 2.063E-05
|
|
ETOT 8 -18.625871448757 -2.014E-12 6.525E-14 2.161E-11 7.685E-08 2.071E-05
|
|
ETOT 9 -18.625871448757 -3.553E-15 1.368E-15 1.497E-13 1.020E-08 2.070E-05
|
|
ETOT 10 -18.625871448757 1.421E-14 5.564E-17 3.928E-15 1.037E-09 2.070E-05
|
|
ETOT 11 -18.625871448757 -2.132E-14 1.539E-18 1.589E-16 6.283E-10 2.070E-05
|
|
ETOT 12 -18.625871448757 3.553E-15 6.656E-20 1.990E-18 5.666E-11 2.070E-05
|
|
ETOT 13 -18.625871448757 2.487E-14 1.935E-21 6.678E-21 2.469E-12 2.070E-05
|
|
|
|
At SCF step 13 vres2 = 6.68E-21 < tolvrs= 1.00E-18 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.75336449E-08 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.75336449E-08 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -8.40145604E-07 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 6.2777276, 3.6244477, 0.0000000, ]
|
|
- [ -6.2777276, 3.6244477, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 11.8783119, ]
|
|
lattice_lengths: [ 7.24890, 7.24890, 11.87831, ]
|
|
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 5.4054148E+02
|
|
convergence: {deltae: 2.487E-14, res2: 6.678E-21, residm: 1.935E-21, diffor: 2.469E-12, }
|
|
etotal : -1.86258714E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.56569628E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.75336449E-08, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.75336449E-08, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -8.40145604E-07, ]
|
|
pressure_GPa: 9.1716E-03
|
|
xred :
|
|
- [ 3.3333E-01, 6.6667E-01, 0.0000E+00, Al]
|
|
- [ 6.6667E-01, 3.3333E-01, 5.0000E-01, Al]
|
|
- [ 3.3333E-01, 6.6667E-01, 3.7517E-01, P]
|
|
- [ 6.6667E-01, 3.3333E-01, 8.7517E-01, P]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -2.06984051E-05, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -2.06984051E-05, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, 2.06984051E-05, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, 2.06984051E-05, ]
|
|
force_length_stats: {min: 2.06984051E-05, max: 2.06984051E-05, mean: 2.06984051E-05, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.95509533
|
|
2 2.00000 0.95509533
|
|
3 2.00000 2.81400088
|
|
4 2.00000 2.81400088
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 71.734E-24; max= 19.354E-22
|
|
reduced coordinates (array xred) for 4 atoms
|
|
0.333333333333 0.666666666667 0.000000000000
|
|
0.666666666667 0.333333333333 0.500000000000
|
|
0.333333333333 0.666666666667 0.375174468130
|
|
0.666666666667 0.333333333333 0.875174468130
|
|
rms dE/dt= 1.5471E-04; max dE/dt= 3.5244E-04; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000352436381
|
|
2 0.000000000000 0.000000000000 0.000352436381
|
|
3 0.000000000000 0.000000000000 -0.000139287843
|
|
4 0.000000000000 0.000000000000 -0.000139287843
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -1.10734345360655 1.91797512307533 0.00000000000000
|
|
2 1.10734345360654 1.91797512307532 3.14286597229690
|
|
3 -1.10734345360655 1.91797512307533 2.35824613912073
|
|
4 1.10734345360654 1.91797512307532 5.50111211141763
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00002069840511
|
|
2 -0.00000000000000 -0.00000000000000 -0.00002069840511
|
|
3 -0.00000000000000 -0.00000000000000 0.00002069840511
|
|
4 -0.00000000000000 -0.00000000000000 0.00002069840511
|
|
frms,max,avg= 1.1950230E-05 2.0698405E-05 0.000E+00 0.000E+00 -8.972E-06 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00106435469548
|
|
2 -0.00000000000000 -0.00000000000000 -0.00106435469548
|
|
3 -0.00000000000000 -0.00000000000000 0.00106435469548
|
|
4 -0.00000000000000 -0.00000000000000 0.00106435469548
|
|
frms,max,avg= 6.1450547E-04 1.0643547E-03 0.000E+00 0.000E+00 -4.614E-04 e/A
|
|
length scales= 7.248895424600 7.248895424600 11.879499870000 bohr
|
|
= 3.835950246151 3.835950246151 6.286360580652 angstroms
|
|
prteigrs : about to open file telast_4o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.15657 Average Vxc (hartree)= -0.34191
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 8, wtk= 0.03125, kpt= 0.0000 0.0000 0.1250 (reduced coord)
|
|
-0.25844 -0.19634 -0.04429 0.12450 0.12450 0.14173 0.15657 0.15657
|
|
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 : 6.75582853554122E+00
|
|
hartree : 1.80759330407304E+00
|
|
xc : -6.35353045951975E+00
|
|
Ewald energy : -1.75099943812637E+01
|
|
psp_core : 4.50276005440553E-01
|
|
local_psp : -6.81135245817666E+00
|
|
non_local_psp : 3.03530800514852E+00
|
|
total_energy : -1.86258714487567E+01
|
|
total_energy_eV : -5.06835737719134E+02
|
|
band_energy : -9.04198364182798E-02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.75336449E-08 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.75336449E-08 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -8.40145604E-07 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 9.1716E-03 GPa]
|
|
- sigma(1 1)= -1.39848788E-03 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.39848788E-03 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -2.47179329E-02 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: 4, nkpt: 64, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 386, }
|
|
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, 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)= 6.2777276 3.6244477 0.0000000 G(1)= 0.0796467 0.1379521 0.0000000
|
|
R(2)= -6.2777276 3.6244477 0.0000000 G(2)= -0.0796467 0.1379521 0.0000000
|
|
R(3)= 0.0000000 0.0000000 11.8783119 G(3)= 0.0000000 0.0000000 0.0841870
|
|
Unit cell volume ucvol= 5.4054148E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 30
|
|
ecut(hartree)= 6.000 => boxcut(ratio)= 2.00174
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file telast_4o_DS1_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 378.625 378.563
|
|
initberry: for direction 1, nkstr = 4, nstr = 16
|
|
initberry: for direction 2, nkstr = 4, nstr = 16
|
|
initberry: for direction 3, nkstr = 4, nstr = 16
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-18, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -18.625871448756 -1.863E+01 9.902E-23 5.310E-22 2.070E-05 2.070E-05
|
|
|
|
At SCF step 1 vres2 = 5.31E-22 < tolvrs= 1.00E-18 =>converged.
|
|
|
|
Computing the polarization (Berry phase) for reciprocal vector:
|
|
0.25000 0.00000 0.00000 (in reduced coordinates)
|
|
0.01991 0.03449 0.00000 (in cartesian coordinates - atomic units)
|
|
Number of strings: 16
|
|
Number of k points in string: 4
|
|
|
|
Summary of the results
|
|
Electronic Berry phase -5.936451799E-15
|
|
Ionic phase -4.440892099E-16
|
|
Total phase -6.380541009E-15
|
|
Remapping in [-1,1] -6.380541009E-15
|
|
|
|
Polarization -7.410217312E-17 (a.u. of charge)/bohr^2
|
|
Polarization -4.239738160E-15 C/m^2
|
|
|
|
|
|
Computing the polarization (Berry phase) for reciprocal vector:
|
|
0.00000 0.25000 0.00000 (in reduced coordinates)
|
|
-0.01991 0.03449 0.00000 (in cartesian coordinates - atomic units)
|
|
Number of strings: 16
|
|
Number of k points in string: 4
|
|
|
|
Summary of the results
|
|
Electronic Berry phase -3.194632170E-15
|
|
Ionic phase 4.440892099E-16
|
|
Total phase -2.750542960E-15
|
|
Remapping in [-1,1] -2.750542960E-15
|
|
|
|
Polarization -3.194418942E-17 (a.u. of charge)/bohr^2
|
|
Polarization -1.827679178E-15 C/m^2
|
|
|
|
|
|
Computing the polarization (Berry phase) for reciprocal vector:
|
|
0.00000 0.00000 0.25000 (in reduced coordinates)
|
|
0.00000 0.00000 0.02105 (in cartesian coordinates - atomic units)
|
|
Number of strings: 16
|
|
Number of k points in string: 4
|
|
|
|
Summary of the results
|
|
Electronic Berry phase -9.812918095E-03
|
|
Ionic phase -2.482553187E-01
|
|
Total phase -2.580682368E-01
|
|
Remapping in [-1,1] -2.580682368E-01
|
|
|
|
Polarization -5.671007921E-03 (a.u. of charge)/bohr^2
|
|
Polarization -3.244653656E-01 C/m^2
|
|
|
|
|
|
Polarization in cartesian coordinates (a.u.):
|
|
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
|
|
Electronic berry phase: -0.318428786E-16 -0.612258960E-16 -0.215637294E-03
|
|
Ionic: -0.103151051E-16 0.000000000E+00 -0.545537063E-02
|
|
Total: -0.421579837E-16 -0.612258960E-16 -0.567100792E-02
|
|
|
|
Polarization in cartesian coordinates (C/m^2):
|
|
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
|
|
Electronic berry phase: -0.182188270E-14 -0.350302503E-14 -0.123376363E-01
|
|
Ionic: -0.590176277E-15 0.000000000E+00 -0.312127729E+00
|
|
Total: -0.241205898E-14 -0.350302503E-14 -0.324465366E+00
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.75336548E-08 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.75336548E-08 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -8.40145595E-07 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 6.2777276, 3.6244477, 0.0000000, ]
|
|
- [ -6.2777276, 3.6244477, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 11.8783119, ]
|
|
lattice_lengths: [ 7.24890, 7.24890, 11.87831, ]
|
|
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 5.4054148E+02
|
|
convergence: {deltae: -1.863E+01, res2: 5.310E-22, residm: 9.902E-23, diffor: 2.070E-05, }
|
|
etotal : -1.86258714E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.56569628E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.75336548E-08, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.75336548E-08, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -8.40145595E-07, ]
|
|
pressure_GPa: 9.1716E-03
|
|
xred :
|
|
- [ 3.3333E-01, 6.6667E-01, 0.0000E+00, Al]
|
|
- [ 6.6667E-01, 3.3333E-01, 5.0000E-01, Al]
|
|
- [ 3.3333E-01, 6.6667E-01, 3.7517E-01, P]
|
|
- [ 6.6667E-01, 3.3333E-01, 8.7517E-01, P]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -2.06984045E-05, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -2.06984045E-05, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, 2.06984045E-05, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, 2.06984045E-05, ]
|
|
force_length_stats: {min: 2.06984045E-05, max: 2.06984045E-05, mean: 2.06984045E-05, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.95509533
|
|
2 2.00000 0.95509533
|
|
3 2.00000 2.81400088
|
|
4 2.00000 2.81400088
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 54.704E-26; max= 99.022E-24
|
|
reduced coordinates (array xred) for 4 atoms
|
|
0.333333333333 0.666666666667 0.000000000000
|
|
0.666666666667 0.333333333333 0.500000000000
|
|
0.333333333333 0.666666666667 0.375174468130
|
|
0.666666666667 0.333333333333 0.875174468130
|
|
rms dE/dt= 1.5471E-04; max dE/dt= 3.5244E-04; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000352436374
|
|
2 0.000000000000 0.000000000000 0.000352436374
|
|
3 0.000000000000 0.000000000000 -0.000139287834
|
|
4 0.000000000000 0.000000000000 -0.000139287834
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -1.10734345360655 1.91797512307533 0.00000000000000
|
|
2 1.10734345360654 1.91797512307532 3.14286597229690
|
|
3 -1.10734345360655 1.91797512307533 2.35824613912073
|
|
4 1.10734345360654 1.91797512307532 5.50111211141763
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00002069840445
|
|
2 -0.00000000000000 -0.00000000000000 -0.00002069840445
|
|
3 -0.00000000000000 -0.00000000000000 0.00002069840445
|
|
4 -0.00000000000000 -0.00000000000000 0.00002069840445
|
|
frms,max,avg= 1.1950229E-05 2.0698404E-05 0.000E+00 0.000E+00 -8.972E-06 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00106435466169
|
|
2 -0.00000000000000 -0.00000000000000 -0.00106435466169
|
|
3 -0.00000000000000 -0.00000000000000 0.00106435466169
|
|
4 -0.00000000000000 -0.00000000000000 0.00106435466169
|
|
frms,max,avg= 6.1450545E-04 1.0643547E-03 0.000E+00 0.000E+00 -4.614E-04 e/A
|
|
length scales= 7.248895424600 7.248895424600 11.879499870000 bohr
|
|
= 3.835950246151 3.835950246151 6.286360580652 angstroms
|
|
prteigrs : about to open file telast_4o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.15657 Average Vxc (hartree)= -0.34191
|
|
Eigenvalues (hartree) for nkpt= 64 k points:
|
|
kpt# 1, nband= 8, wtk= 0.01563, kpt= 0.0000 0.0000 0.1250 (reduced coord)
|
|
-0.25844 -0.19634 -0.04429 0.12450 0.12450 0.14173 0.15657 0.15657
|
|
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 : 6.75582853554249E+00
|
|
hartree : 1.80759330407323E+00
|
|
xc : -6.35353045952003E+00
|
|
Ewald energy : -1.75099943812637E+01
|
|
psp_core : 4.50276005440553E-01
|
|
local_psp : -6.81135245817683E+00
|
|
non_local_psp : 3.03530800514815E+00
|
|
total_energy : -1.86258714487561E+01
|
|
total_energy_eV : -5.06835737719117E+02
|
|
band_energy : -9.04198364349990E-02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.75336548E-08 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.75336548E-08 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -8.40145595E-07 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 9.1716E-03 GPa]
|
|
- sigma(1 1)= -1.39848817E-03 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.39848817E-03 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -2.47179326E-02 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: 4, nkpt: 8, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 386, }
|
|
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, 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)= 6.2777276 3.6244477 0.0000000 G(1)= 0.0796467 0.1379521 0.0000000
|
|
R(2)= -6.2777276 3.6244477 0.0000000 G(2)= -0.0796467 0.1379521 0.0000000
|
|
R(3)= 0.0000000 0.0000000 11.8806878 G(3)= 0.0000000 0.0000000 0.0841702
|
|
Unit cell volume ucvol= 5.4064960E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 30
|
|
ecut(hartree)= 6.000 => boxcut(ratio)= 2.00174
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file telast_4o_DS2_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 378.625 378.563
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-18, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -18.625871384585 -1.863E+01 5.109E-11 3.475E-05 1.807E-05 1.807E-05
|
|
ETOT 2 -18.625871445685 -6.110E-08 5.900E-13 1.566E-06 4.234E-05 2.427E-05
|
|
ETOT 3 -18.625871448975 -3.290E-09 2.477E-11 7.355E-08 4.662E-06 1.960E-05
|
|
ETOT 4 -18.625871449102 -1.262E-10 7.536E-13 1.556E-09 6.522E-08 1.967E-05
|
|
ETOT 5 -18.625871449103 -1.762E-12 3.710E-14 4.350E-11 2.411E-07 1.991E-05
|
|
ETOT 6 -18.625871449103 -1.350E-13 1.594E-15 3.436E-13 6.288E-08 1.985E-05
|
|
ETOT 7 -18.625871449103 3.553E-15 3.949E-18 6.604E-15 9.148E-10 1.985E-05
|
|
ETOT 8 -18.625871449103 -1.776E-14 1.603E-19 2.088E-16 4.378E-10 1.985E-05
|
|
ETOT 9 -18.625871449103 2.842E-14 2.329E-21 8.381E-18 4.034E-11 1.985E-05
|
|
ETOT 10 -18.625871449103 -1.421E-14 5.547E-23 3.251E-20 2.175E-12 1.985E-05
|
|
|
|
At SCF step 10 vres2 = 3.25E-20 < tolvrs= 1.00E-18 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.89462781E-07 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.89462781E-07 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 8.38643095E-07 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 3, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 6.2777276, 3.6244477, 0.0000000, ]
|
|
- [ -6.2777276, 3.6244477, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 11.8806878, ]
|
|
lattice_lengths: [ 7.24890, 7.24890, 11.88069, ]
|
|
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 5.4064960E+02
|
|
convergence: {deltae: -1.421E-14, res2: 3.251E-20, residm: 5.547E-23, diffor: 2.175E-12, }
|
|
etotal : -1.86258714E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.56511393E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.89462781E-07, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.89462781E-07, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 8.38643095E-07, ]
|
|
pressure_GPa: -1.1941E-02
|
|
xred :
|
|
- [ 3.3333E-01, 6.6667E-01, 0.0000E+00, Al]
|
|
- [ 6.6667E-01, 3.3333E-01, 5.0000E-01, Al]
|
|
- [ 3.3333E-01, 6.6667E-01, 3.7517E-01, P]
|
|
- [ 6.6667E-01, 3.3333E-01, 8.7517E-01, P]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, 1.98472129E-05, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, 1.98472129E-05, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -1.98472129E-05, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -1.98472129E-05, ]
|
|
force_length_stats: {min: 1.98472129E-05, max: 1.98472129E-05, mean: 1.98472129E-05, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.95517412
|
|
2 2.00000 0.95517412
|
|
3 2.00000 2.81428529
|
|
4 2.00000 2.81428529
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 20.187E-24; max= 55.465E-24
|
|
reduced coordinates (array xred) for 4 atoms
|
|
0.333333333333 0.666666666667 0.000000000000
|
|
0.666666666667 0.333333333333 0.500000000000
|
|
0.333333333333 0.666666666667 0.375174468130
|
|
0.666666666667 0.333333333333 0.875174468130
|
|
rms dE/dt= 1.4949E-04; max dE/dt= 3.4276E-04; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 -0.000128840230
|
|
2 0.000000000000 0.000000000000 -0.000128840230
|
|
3 0.000000000000 0.000000000000 0.000342756850
|
|
4 0.000000000000 0.000000000000 0.000342756850
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -1.10734345360654 1.91797512307532 0.00000000000000
|
|
2 1.10734345360654 1.91797512307532 3.14349460835497
|
|
3 -1.10734345360654 1.91797512307532 2.35871783551819
|
|
4 1.10734345360654 1.91797512307532 5.50221244387316
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 0.00001984721286
|
|
2 -0.00000000000000 -0.00000000000000 0.00001984721286
|
|
3 -0.00000000000000 -0.00000000000000 -0.00001984721286
|
|
4 -0.00000000000000 -0.00000000000000 -0.00001984721286
|
|
frms,max,avg= 1.1458794E-05 1.9847213E-05 0.000E+00 0.000E+00 -9.003E-06 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 0.00102058463366
|
|
2 -0.00000000000000 -0.00000000000000 0.00102058463366
|
|
3 -0.00000000000000 -0.00000000000000 -0.00102058463366
|
|
4 -0.00000000000000 -0.00000000000000 -0.00102058463366
|
|
frms,max,avg= 5.8923481E-04 1.0205846E-03 0.000E+00 0.000E+00 -4.629E-04 e/A
|
|
length scales= 7.248895424600 7.248895424600 11.879499870000 bohr
|
|
= 3.835950246151 3.835950246151 6.286360580652 angstroms
|
|
prteigrs : about to open file telast_4o_DS3_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.15651 Average Vxc (hartree)= -0.34189
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 8, wtk= 0.03125, kpt= 0.0000 0.0000 0.1250 (reduced coord)
|
|
-0.25846 -0.19642 -0.04433 0.12447 0.12447 0.14164 0.15651 0.15651
|
|
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 : 6.75535551176329E+00
|
|
hartree : 1.80782935402268E+00
|
|
xc : -6.35331465751757E+00
|
|
Ewald energy : -1.75088523615912E+01
|
|
psp_core : 4.50185959244085E-01
|
|
local_psp : -6.81222266510513E+00
|
|
non_local_psp : 3.03514741008044E+00
|
|
total_energy : -1.86258714491034E+01
|
|
total_energy_eV : -5.06835737728568E+02
|
|
band_energy : -9.11812310993975E-02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.89462781E-07 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.89462781E-07 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 8.38643095E-07 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.1941E-02 GPa]
|
|
- sigma(1 1)= 5.57418651E-03 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 5.57418651E-03 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 2.46737276E-02 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: 4, nkpt: 64, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 386, }
|
|
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, 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)= 6.2777276 3.6244477 0.0000000 G(1)= 0.0796467 0.1379521 0.0000000
|
|
R(2)= -6.2777276 3.6244477 0.0000000 G(2)= -0.0796467 0.1379521 0.0000000
|
|
R(3)= 0.0000000 0.0000000 11.8806878 G(3)= 0.0000000 0.0000000 0.0841702
|
|
Unit cell volume ucvol= 5.4064960E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 30
|
|
ecut(hartree)= 6.000 => boxcut(ratio)= 2.00174
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file telast_4o_DS3_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 378.625 378.563
|
|
initberry: for direction 1, nkstr = 4, nstr = 16
|
|
initberry: for direction 2, nkstr = 4, nstr = 16
|
|
initberry: for direction 3, nkstr = 4, nstr = 16
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-18, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -18.625871449103 -1.863E+01 1.947E-23 8.807E-21 1.985E-05 1.985E-05
|
|
|
|
At SCF step 1 vres2 = 8.81E-21 < tolvrs= 1.00E-18 =>converged.
|
|
|
|
Computing the polarization (Berry phase) for reciprocal vector:
|
|
0.25000 0.00000 0.00000 (in reduced coordinates)
|
|
0.01991 0.03449 0.00000 (in cartesian coordinates - atomic units)
|
|
Number of strings: 16
|
|
Number of k points in string: 4
|
|
|
|
Summary of the results
|
|
Electronic Berry phase 2.399380633E-15
|
|
Ionic phase -1.776356839E-15
|
|
Total phase 6.230237938E-16
|
|
Remapping in [-1,1] 6.230237938E-16
|
|
|
|
Polarization 7.234211708E-18 (a.u. of charge)/bohr^2
|
|
Polarization 4.139036974E-16 C/m^2
|
|
|
|
|
|
Computing the polarization (Berry phase) for reciprocal vector:
|
|
0.00000 0.25000 0.00000 (in reduced coordinates)
|
|
-0.01991 0.03449 0.00000 (in cartesian coordinates - atomic units)
|
|
Number of strings: 16
|
|
Number of k points in string: 4
|
|
|
|
Summary of the results
|
|
Electronic Berry phase 7.022548572E-16
|
|
Ionic phase -1.332267630E-15
|
|
Total phase -6.300127723E-16
|
|
Remapping in [-1,1] -6.300127723E-16
|
|
|
|
Polarization -7.315363906E-18 (a.u. of charge)/bohr^2
|
|
Polarization -4.185468010E-16 C/m^2
|
|
|
|
|
|
Computing the polarization (Berry phase) for reciprocal vector:
|
|
0.00000 0.00000 0.25000 (in reduced coordinates)
|
|
0.00000 0.00000 0.02104 (in cartesian coordinates - atomic units)
|
|
Number of strings: 16
|
|
Number of k points in string: 4
|
|
|
|
Summary of the results
|
|
Electronic Berry phase -9.924163799E-03
|
|
Ionic phase -2.482553187E-01
|
|
Total phase -2.581794825E-01
|
|
Remapping in [-1,1] -2.581794825E-01
|
|
|
|
Polarization -5.673452528E-03 (a.u. of charge)/bohr^2
|
|
Polarization -3.246052331E-01 C/m^2
|
|
|
|
|
|
Polarization in cartesian coordinates (a.u.):
|
|
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
|
|
Electronic berry phase: 0.197060968E-16 0.207929788E-16 -0.218081900E-03
|
|
Ionic: -0.515652114E-17 -0.208398321E-16 -0.545537063E-02
|
|
Total: 0.145495756E-16 -0.468532430E-19 -0.567345253E-02
|
|
|
|
Polarization in cartesian coordinates (C/m^2):
|
|
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
|
|
Electronic berry phase: 0.112747963E-14 0.118966532E-14 -0.124775039E-01
|
|
Ionic: -0.295029127E-15 -0.119234602E-14 -0.312127729E+00
|
|
Total: 0.832450498E-15 -0.268069712E-17 -0.324605233E+00
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.89462803E-07 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.89462803E-07 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 8.38643120E-07 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 4, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 6.2777276, 3.6244477, 0.0000000, ]
|
|
- [ -6.2777276, 3.6244477, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 11.8806878, ]
|
|
lattice_lengths: [ 7.24890, 7.24890, 11.88069, ]
|
|
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 5.4064960E+02
|
|
convergence: {deltae: -1.863E+01, res2: 8.807E-21, residm: 1.947E-23, diffor: 1.985E-05, }
|
|
etotal : -1.86258714E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.56511393E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.89462803E-07, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.89462803E-07, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 8.38643120E-07, ]
|
|
pressure_GPa: -1.1941E-02
|
|
xred :
|
|
- [ 3.3333E-01, 6.6667E-01, 0.0000E+00, Al]
|
|
- [ 6.6667E-01, 3.3333E-01, 5.0000E-01, Al]
|
|
- [ 3.3333E-01, 6.6667E-01, 3.7517E-01, P]
|
|
- [ 6.6667E-01, 3.3333E-01, 8.7517E-01, P]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, 1.98472143E-05, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, 1.98472143E-05, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -1.98472143E-05, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -1.98472143E-05, ]
|
|
force_length_stats: {min: 1.98472143E-05, max: 1.98472143E-05, mean: 1.98472143E-05, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.95517412
|
|
2 2.00000 0.95517412
|
|
3 2.00000 2.81428529
|
|
4 2.00000 2.81428529
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 24.580E-26; max= 19.473E-24
|
|
reduced coordinates (array xred) for 4 atoms
|
|
0.333333333333 0.666666666667 0.000000000000
|
|
0.666666666667 0.333333333333 0.500000000000
|
|
0.333333333333 0.666666666667 0.375174468130
|
|
0.666666666667 0.333333333333 0.875174468130
|
|
rms dE/dt= 1.4949E-04; max dE/dt= 3.4276E-04; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 -0.000128840245
|
|
2 0.000000000000 0.000000000000 -0.000128840245
|
|
3 0.000000000000 0.000000000000 0.000342756869
|
|
4 0.000000000000 0.000000000000 0.000342756869
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -1.10734345360654 1.91797512307532 0.00000000000000
|
|
2 1.10734345360654 1.91797512307532 3.14349460835497
|
|
3 -1.10734345360654 1.91797512307532 2.35871783551819
|
|
4 1.10734345360654 1.91797512307532 5.50221244387316
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 0.00001984721428
|
|
2 -0.00000000000000 -0.00000000000000 0.00001984721428
|
|
3 -0.00000000000000 -0.00000000000000 -0.00001984721428
|
|
4 -0.00000000000000 -0.00000000000000 -0.00001984721428
|
|
frms,max,avg= 1.1458795E-05 1.9847214E-05 0.000E+00 0.000E+00 -9.003E-06 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 0.00102058470708
|
|
2 -0.00000000000000 -0.00000000000000 0.00102058470708
|
|
3 -0.00000000000000 -0.00000000000000 -0.00102058470708
|
|
4 -0.00000000000000 -0.00000000000000 -0.00102058470708
|
|
frms,max,avg= 5.8923486E-04 1.0205847E-03 0.000E+00 0.000E+00 -4.629E-04 e/A
|
|
length scales= 7.248895424600 7.248895424600 11.879499870000 bohr
|
|
= 3.835950246151 3.835950246151 6.286360580652 angstroms
|
|
prteigrs : about to open file telast_4o_DS4_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.15651 Average Vxc (hartree)= -0.34189
|
|
Eigenvalues (hartree) for nkpt= 64 k points:
|
|
kpt# 1, nband= 8, wtk= 0.01563, kpt= 0.0000 0.0000 0.1250 (reduced coord)
|
|
-0.25846 -0.19642 -0.04433 0.12447 0.12447 0.14164 0.15651 0.15651
|
|
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 : 6.75535551174602E+00
|
|
hartree : 1.80782935400500E+00
|
|
xc : -6.35331465751188E+00
|
|
Ewald energy : -1.75088523615912E+01
|
|
psp_core : 4.50185959244085E-01
|
|
local_psp : -6.81222266506826E+00
|
|
non_local_psp : 3.03514741007352E+00
|
|
total_energy : -1.86258714491027E+01
|
|
total_energy_eV : -5.06835737728549E+02
|
|
band_energy : -9.11812311179352E-02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.89462803E-07 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.89462803E-07 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 8.38643120E-07 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.1941E-02 GPa]
|
|
- sigma(1 1)= 5.57418718E-03 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 5.57418718E-03 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 2.46737283E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 7.2488954246E+00 7.2488954246E+00 1.1879499870E+01 Bohr
|
|
amu 2.69815390E+01 3.09737620E+01
|
|
berryopt1 0
|
|
berryopt2 -1
|
|
berryopt3 0
|
|
berryopt4 -1
|
|
diemac 9.00000000E+00
|
|
ecut 6.00000000E+00 Hartree
|
|
ecutsm 5.00000000E-01 Hartree
|
|
etotal1 -1.8625871449E+01
|
|
etotal2 -1.8625871449E+01
|
|
etotal3 -1.8625871449E+01
|
|
etotal4 -1.8625871449E+01
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -2.0698405109E-05
|
|
-0.0000000000E+00 -0.0000000000E+00 -2.0698405109E-05
|
|
-0.0000000000E+00 -0.0000000000E+00 2.0698405109E-05
|
|
-0.0000000000E+00 -0.0000000000E+00 2.0698405109E-05
|
|
fcart2 -0.0000000000E+00 -0.0000000000E+00 -2.0698404452E-05
|
|
-0.0000000000E+00 -0.0000000000E+00 -2.0698404452E-05
|
|
-0.0000000000E+00 -0.0000000000E+00 2.0698404452E-05
|
|
-0.0000000000E+00 -0.0000000000E+00 2.0698404452E-05
|
|
fcart3 -0.0000000000E+00 -0.0000000000E+00 1.9847212856E-05
|
|
-0.0000000000E+00 -0.0000000000E+00 1.9847212856E-05
|
|
-0.0000000000E+00 -0.0000000000E+00 -1.9847212856E-05
|
|
-0.0000000000E+00 -0.0000000000E+00 -1.9847212856E-05
|
|
fcart4 -0.0000000000E+00 -0.0000000000E+00 1.9847214284E-05
|
|
-0.0000000000E+00 -0.0000000000E+00 1.9847214284E-05
|
|
-0.0000000000E+00 -0.0000000000E+00 -1.9847214284E-05
|
|
-0.0000000000E+00 -0.0000000000E+00 -1.9847214284E-05
|
|
- fftalg 512
|
|
getwfk1 0
|
|
getwfk2 -1
|
|
getwfk3 -1
|
|
getwfk4 -1
|
|
ixc -1012
|
|
jdtset 1 2 3 4
|
|
kpt1 0.00000000E+00 0.00000000E+00 1.25000000E-01
|
|
2.50000000E-01 0.00000000E+00 1.25000000E-01
|
|
5.00000000E-01 0.00000000E+00 1.25000000E-01
|
|
2.50000000E-01 2.50000000E-01 1.25000000E-01
|
|
0.00000000E+00 0.00000000E+00 3.75000000E-01
|
|
2.50000000E-01 0.00000000E+00 3.75000000E-01
|
|
5.00000000E-01 0.00000000E+00 3.75000000E-01
|
|
2.50000000E-01 2.50000000E-01 3.75000000E-01
|
|
kpt2 0.00000000E+00 0.00000000E+00 1.25000000E-01
|
|
2.50000000E-01 0.00000000E+00 1.25000000E-01
|
|
5.00000000E-01 0.00000000E+00 1.25000000E-01
|
|
-2.50000000E-01 0.00000000E+00 1.25000000E-01
|
|
0.00000000E+00 2.50000000E-01 1.25000000E-01
|
|
2.50000000E-01 2.50000000E-01 1.25000000E-01
|
|
5.00000000E-01 2.50000000E-01 1.25000000E-01
|
|
-2.50000000E-01 2.50000000E-01 1.25000000E-01
|
|
0.00000000E+00 5.00000000E-01 1.25000000E-01
|
|
2.50000000E-01 5.00000000E-01 1.25000000E-01
|
|
5.00000000E-01 5.00000000E-01 1.25000000E-01
|
|
-2.50000000E-01 5.00000000E-01 1.25000000E-01
|
|
0.00000000E+00 -2.50000000E-01 1.25000000E-01
|
|
2.50000000E-01 -2.50000000E-01 1.25000000E-01
|
|
5.00000000E-01 -2.50000000E-01 1.25000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 1.25000000E-01
|
|
0.00000000E+00 0.00000000E+00 3.75000000E-01
|
|
2.50000000E-01 0.00000000E+00 3.75000000E-01
|
|
5.00000000E-01 0.00000000E+00 3.75000000E-01
|
|
-2.50000000E-01 0.00000000E+00 3.75000000E-01
|
|
0.00000000E+00 2.50000000E-01 3.75000000E-01
|
|
2.50000000E-01 2.50000000E-01 3.75000000E-01
|
|
5.00000000E-01 2.50000000E-01 3.75000000E-01
|
|
-2.50000000E-01 2.50000000E-01 3.75000000E-01
|
|
0.00000000E+00 5.00000000E-01 3.75000000E-01
|
|
2.50000000E-01 5.00000000E-01 3.75000000E-01
|
|
5.00000000E-01 5.00000000E-01 3.75000000E-01
|
|
-2.50000000E-01 5.00000000E-01 3.75000000E-01
|
|
0.00000000E+00 -2.50000000E-01 3.75000000E-01
|
|
2.50000000E-01 -2.50000000E-01 3.75000000E-01
|
|
5.00000000E-01 -2.50000000E-01 3.75000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 3.75000000E-01
|
|
0.00000000E+00 0.00000000E+00 -3.75000000E-01
|
|
2.50000000E-01 0.00000000E+00 -3.75000000E-01
|
|
5.00000000E-01 0.00000000E+00 -3.75000000E-01
|
|
-2.50000000E-01 0.00000000E+00 -3.75000000E-01
|
|
0.00000000E+00 2.50000000E-01 -3.75000000E-01
|
|
2.50000000E-01 2.50000000E-01 -3.75000000E-01
|
|
5.00000000E-01 2.50000000E-01 -3.75000000E-01
|
|
-2.50000000E-01 2.50000000E-01 -3.75000000E-01
|
|
0.00000000E+00 5.00000000E-01 -3.75000000E-01
|
|
2.50000000E-01 5.00000000E-01 -3.75000000E-01
|
|
5.00000000E-01 5.00000000E-01 -3.75000000E-01
|
|
-2.50000000E-01 5.00000000E-01 -3.75000000E-01
|
|
0.00000000E+00 -2.50000000E-01 -3.75000000E-01
|
|
2.50000000E-01 -2.50000000E-01 -3.75000000E-01
|
|
5.00000000E-01 -2.50000000E-01 -3.75000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -3.75000000E-01
|
|
0.00000000E+00 0.00000000E+00 -1.25000000E-01
|
|
2.50000000E-01 0.00000000E+00 -1.25000000E-01
|
|
kpt3 0.00000000E+00 0.00000000E+00 1.25000000E-01
|
|
2.50000000E-01 0.00000000E+00 1.25000000E-01
|
|
5.00000000E-01 0.00000000E+00 1.25000000E-01
|
|
2.50000000E-01 2.50000000E-01 1.25000000E-01
|
|
0.00000000E+00 0.00000000E+00 3.75000000E-01
|
|
2.50000000E-01 0.00000000E+00 3.75000000E-01
|
|
5.00000000E-01 0.00000000E+00 3.75000000E-01
|
|
2.50000000E-01 2.50000000E-01 3.75000000E-01
|
|
kpt4 0.00000000E+00 0.00000000E+00 1.25000000E-01
|
|
2.50000000E-01 0.00000000E+00 1.25000000E-01
|
|
5.00000000E-01 0.00000000E+00 1.25000000E-01
|
|
-2.50000000E-01 0.00000000E+00 1.25000000E-01
|
|
0.00000000E+00 2.50000000E-01 1.25000000E-01
|
|
2.50000000E-01 2.50000000E-01 1.25000000E-01
|
|
5.00000000E-01 2.50000000E-01 1.25000000E-01
|
|
-2.50000000E-01 2.50000000E-01 1.25000000E-01
|
|
0.00000000E+00 5.00000000E-01 1.25000000E-01
|
|
2.50000000E-01 5.00000000E-01 1.25000000E-01
|
|
5.00000000E-01 5.00000000E-01 1.25000000E-01
|
|
-2.50000000E-01 5.00000000E-01 1.25000000E-01
|
|
0.00000000E+00 -2.50000000E-01 1.25000000E-01
|
|
2.50000000E-01 -2.50000000E-01 1.25000000E-01
|
|
5.00000000E-01 -2.50000000E-01 1.25000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 1.25000000E-01
|
|
0.00000000E+00 0.00000000E+00 3.75000000E-01
|
|
2.50000000E-01 0.00000000E+00 3.75000000E-01
|
|
5.00000000E-01 0.00000000E+00 3.75000000E-01
|
|
-2.50000000E-01 0.00000000E+00 3.75000000E-01
|
|
0.00000000E+00 2.50000000E-01 3.75000000E-01
|
|
2.50000000E-01 2.50000000E-01 3.75000000E-01
|
|
5.00000000E-01 2.50000000E-01 3.75000000E-01
|
|
-2.50000000E-01 2.50000000E-01 3.75000000E-01
|
|
0.00000000E+00 5.00000000E-01 3.75000000E-01
|
|
2.50000000E-01 5.00000000E-01 3.75000000E-01
|
|
5.00000000E-01 5.00000000E-01 3.75000000E-01
|
|
-2.50000000E-01 5.00000000E-01 3.75000000E-01
|
|
0.00000000E+00 -2.50000000E-01 3.75000000E-01
|
|
2.50000000E-01 -2.50000000E-01 3.75000000E-01
|
|
5.00000000E-01 -2.50000000E-01 3.75000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 3.75000000E-01
|
|
0.00000000E+00 0.00000000E+00 -3.75000000E-01
|
|
2.50000000E-01 0.00000000E+00 -3.75000000E-01
|
|
5.00000000E-01 0.00000000E+00 -3.75000000E-01
|
|
-2.50000000E-01 0.00000000E+00 -3.75000000E-01
|
|
0.00000000E+00 2.50000000E-01 -3.75000000E-01
|
|
2.50000000E-01 2.50000000E-01 -3.75000000E-01
|
|
5.00000000E-01 2.50000000E-01 -3.75000000E-01
|
|
-2.50000000E-01 2.50000000E-01 -3.75000000E-01
|
|
0.00000000E+00 5.00000000E-01 -3.75000000E-01
|
|
2.50000000E-01 5.00000000E-01 -3.75000000E-01
|
|
5.00000000E-01 5.00000000E-01 -3.75000000E-01
|
|
-2.50000000E-01 5.00000000E-01 -3.75000000E-01
|
|
0.00000000E+00 -2.50000000E-01 -3.75000000E-01
|
|
2.50000000E-01 -2.50000000E-01 -3.75000000E-01
|
|
5.00000000E-01 -2.50000000E-01 -3.75000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -3.75000000E-01
|
|
0.00000000E+00 0.00000000E+00 -1.25000000E-01
|
|
2.50000000E-01 0.00000000E+00 -1.25000000E-01
|
|
outvar_i_n : Printing only first 50 k-points.
|
|
kptopt1 1
|
|
kptopt2 3
|
|
kptopt3 1
|
|
kptopt4 3
|
|
kptrlatt 4 0 0 0 4 0 0 0 4
|
|
kptrlen 2.89955817E+01
|
|
P mkmem1 8
|
|
P mkmem2 64
|
|
P mkmem3 8
|
|
P mkmem4 64
|
|
natom 4
|
|
nband1 8
|
|
nband2 8
|
|
nband3 8
|
|
nband4 8
|
|
ndtset 4
|
|
ngfft 16 16 30
|
|
nkpt1 8
|
|
nkpt2 64
|
|
nkpt3 8
|
|
nkpt4 64
|
|
nstep 40
|
|
nsym 12
|
|
ntypat 2
|
|
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000
|
|
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000
|
|
occ3 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000
|
|
occ4 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000
|
|
optforces 1
|
|
rprim1 8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
|
|
-8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 9.9990000000E-01
|
|
rprim2 8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
|
|
-8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 9.9990000000E-01
|
|
rprim3 8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
|
|
-8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 1.0001000000E+00
|
|
rprim4 8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
|
|
-8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 1.0001000000E+00
|
|
shiftk 0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
spgroup 186
|
|
strten1 -4.7533644868E-08 -4.7533644867E-08 -8.4014560433E-07
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 -4.7533654800E-08 -4.7533654799E-08 -8.4014559549E-07
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten3 1.8946278050E-07 1.8946278050E-07 8.3864309477E-07
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten4 1.8946280310E-07 1.8946280310E-07 8.3864312003E-07
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symrel 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1
|
|
1 1 0 -1 0 0 0 0 1 -1 0 0 1 1 0 0 0 1
|
|
0 1 0 -1 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 1 0 -1 0 -1 0 0 0 0 1
|
|
-1 -1 0 1 0 0 0 0 1 1 0 0 -1 -1 0 0 0 1
|
|
0 -1 0 1 1 0 0 0 1 1 1 0 0 -1 0 0 0 1
|
|
tnons 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.5000000 -0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
|
|
-0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
|
|
-0.0000000 -0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
|
|
tolvrs 1.00000000E-18
|
|
typat 1 1 2 2
|
|
wtk1 0.03125 0.18750 0.09375 0.18750 0.03125 0.18750
|
|
0.09375 0.18750
|
|
wtk2 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563
|
|
wtk3 0.03125 0.18750 0.09375 0.18750 0.03125 0.18750
|
|
0.09375 0.18750
|
|
wtk4 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563
|
|
outvars : Printing only first 50 k-points.
|
|
xangst1 -1.1073434536E+00 1.9179751231E+00 0.0000000000E+00
|
|
1.1073434536E+00 1.9179751231E+00 3.1428659723E+00
|
|
-1.1073434536E+00 1.9179751231E+00 2.3582461391E+00
|
|
1.1073434536E+00 1.9179751231E+00 5.5011121114E+00
|
|
xangst2 -1.1073434536E+00 1.9179751231E+00 0.0000000000E+00
|
|
1.1073434536E+00 1.9179751231E+00 3.1428659723E+00
|
|
-1.1073434536E+00 1.9179751231E+00 2.3582461391E+00
|
|
1.1073434536E+00 1.9179751231E+00 5.5011121114E+00
|
|
xangst3 -1.1073434536E+00 1.9179751231E+00 0.0000000000E+00
|
|
1.1073434536E+00 1.9179751231E+00 3.1434946084E+00
|
|
-1.1073434536E+00 1.9179751231E+00 2.3587178355E+00
|
|
1.1073434536E+00 1.9179751231E+00 5.5022124439E+00
|
|
xangst4 -1.1073434536E+00 1.9179751231E+00 0.0000000000E+00
|
|
1.1073434536E+00 1.9179751231E+00 3.1434946084E+00
|
|
-1.1073434536E+00 1.9179751231E+00 2.3587178355E+00
|
|
1.1073434536E+00 1.9179751231E+00 5.5022124439E+00
|
|
xcart1 -2.0925758624E+00 3.6244477123E+00 0.0000000000E+00
|
|
2.0925758624E+00 3.6244477123E+00 5.9391559600E+00
|
|
-2.0925758624E+00 3.6244477123E+00 4.4564393569E+00
|
|
2.0925758624E+00 3.6244477123E+00 1.0395595317E+01
|
|
xcart2 -2.0925758624E+00 3.6244477123E+00 0.0000000000E+00
|
|
2.0925758624E+00 3.6244477123E+00 5.9391559600E+00
|
|
-2.0925758624E+00 3.6244477123E+00 4.4564393569E+00
|
|
2.0925758624E+00 3.6244477123E+00 1.0395595317E+01
|
|
xcart3 -2.0925758624E+00 3.6244477123E+00 0.0000000000E+00
|
|
2.0925758624E+00 3.6244477123E+00 5.9403439100E+00
|
|
-2.0925758624E+00 3.6244477123E+00 4.4573307339E+00
|
|
2.0925758624E+00 3.6244477123E+00 1.0397674644E+01
|
|
xcart4 -2.0925758624E+00 3.6244477123E+00 0.0000000000E+00
|
|
2.0925758624E+00 3.6244477123E+00 5.9403439100E+00
|
|
-2.0925758624E+00 3.6244477123E+00 4.4573307339E+00
|
|
2.0925758624E+00 3.6244477123E+00 1.0397674644E+01
|
|
xred 3.3333333333E-01 6.6666666667E-01 0.0000000000E+00
|
|
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
|
|
3.3333333333E-01 6.6666666667E-01 3.7517446813E-01
|
|
6.6666666667E-01 3.3333333333E-01 8.7517446813E-01
|
|
znucl 13.00000 15.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- 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] 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
|
|
-
|
|
- [2] The Abinit project: Impact, environment and recent developments.
|
|
- Computer Phys. Comm. 248, 107042 (2020).
|
|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
|
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
|
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
|
|
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
|
|
-
|
|
- [3] Optimized norm-conserving Vanderbilt pseudopotentials.
|
|
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
|
|
- Comment: Some pseudopotential generated using the ONCVPSP code were used.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
|
|
-
|
|
- [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= 5.8 wall= 5.9
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 29 WARNINGs and 14 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 5.8 wall= 5.9
|