mirror of https://github.com/abinit/abinit.git
1247 lines
67 KiB
Plaintext
1247 lines
67 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 19h09 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v3_t86/t86.abi
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- output file -> t86.abo
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- root for input files -> t86i
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- root for output files -> t86o
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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 = 7 lmnmax = 2
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lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 6 mffmem = 1 mkmem = 2
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mpw = 100 nfft = 3375 nkpt = 2
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================================================================================
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P This job should need less than 2.143 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.039 Mbytes ; DEN or POT disk file : 0.053 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 = -2 lmnmax = 2
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lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 6 mffmem = 1 mkmem = 32
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mpw = 100 nfft = 3375 nkpt = 32
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================================================================================
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P This job should need less than 1.957 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.588 Mbytes ; DEN or POT disk file : 0.053 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 (RF).
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intxc = 0 iscf = 7 lmnmax = 2 lnmax = 2
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mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2
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nloc_mem = 1 nspden = 2 nspinor = 1 nsppol = 2
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nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1
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xclevel = 1
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- mband = 6 mffmem = 1 mkmem = 32
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- mkqmem = 32 mk1mem = 32 mpw = 100
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nfft = 3375 nkpt = 32
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================================================================================
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P This job should need less than 3.491 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.588 Mbytes ; DEN or POT disk file : 0.053 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 1.0208000000E+01 1.0208000000E+01 1.0208000000E+01 Bohr
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amu 2.80855000E+01
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asr 0
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chneut 0
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diemac 3.00000000E+00
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ecut 4.00000000E+00 Hartree
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- fftalg 512
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getden1 0
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getden2 1
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getden3 1
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getwfk1 0
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getwfk2 1
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getwfk3 1
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getwfq1 0
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getwfq2 0
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getwfq3 2
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iscf1 7
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iscf2 -2
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iscf3 7
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ixc 7
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jdtset 1 2 3
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kpt1 -2.50000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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kpt2 -2.50000000E-01 5.00000000E-01 0.00000000E+00
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5.00000000E-01 -2.50000000E-01 0.00000000E+00
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-2.50000000E-01 -2.50000000E-01 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 2.50000000E-01 0.00000000E+00
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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2.50000000E-01 5.00000000E-01 0.00000000E+00
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5.00000000E-01 5.00000000E-01 2.50000000E-01
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-2.50000000E-01 5.00000000E-01 5.00000000E-01
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0.00000000E+00 -2.50000000E-01 0.00000000E+00
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2.50000000E-01 -2.50000000E-01 2.50000000E-01
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5.00000000E-01 -2.50000000E-01 5.00000000E-01
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-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 5.00000000E-01
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0.00000000E+00 2.50000000E-01 0.00000000E+00
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2.50000000E-01 2.50000000E-01 2.50000000E-01
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5.00000000E-01 2.50000000E-01 5.00000000E-01
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-2.50000000E-01 2.50000000E-01 -2.50000000E-01
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0.00000000E+00 5.00000000E-01 2.50000000E-01
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2.50000000E-01 5.00000000E-01 5.00000000E-01
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5.00000000E-01 5.00000000E-01 -2.50000000E-01
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0.00000000E+00 -2.50000000E-01 5.00000000E-01
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2.50000000E-01 -2.50000000E-01 -2.50000000E-01
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0.00000000E+00 0.00000000E+00 2.50000000E-01
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2.50000000E-01 0.00000000E+00 5.00000000E-01
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5.00000000E-01 0.00000000E+00 -2.50000000E-01
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0.00000000E+00 2.50000000E-01 5.00000000E-01
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2.50000000E-01 2.50000000E-01 -2.50000000E-01
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0.00000000E+00 5.00000000E-01 -2.50000000E-01
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0.00000000E+00 0.00000000E+00 -2.50000000E-01
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kpt3 -2.50000000E-01 5.00000000E-01 0.00000000E+00
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5.00000000E-01 -2.50000000E-01 0.00000000E+00
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-2.50000000E-01 -2.50000000E-01 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 2.50000000E-01 0.00000000E+00
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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2.50000000E-01 5.00000000E-01 0.00000000E+00
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5.00000000E-01 5.00000000E-01 2.50000000E-01
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-2.50000000E-01 5.00000000E-01 5.00000000E-01
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0.00000000E+00 -2.50000000E-01 0.00000000E+00
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2.50000000E-01 -2.50000000E-01 2.50000000E-01
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5.00000000E-01 -2.50000000E-01 5.00000000E-01
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-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 5.00000000E-01
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0.00000000E+00 2.50000000E-01 0.00000000E+00
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2.50000000E-01 2.50000000E-01 2.50000000E-01
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5.00000000E-01 2.50000000E-01 5.00000000E-01
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-2.50000000E-01 2.50000000E-01 -2.50000000E-01
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0.00000000E+00 5.00000000E-01 2.50000000E-01
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2.50000000E-01 5.00000000E-01 5.00000000E-01
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5.00000000E-01 5.00000000E-01 -2.50000000E-01
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0.00000000E+00 -2.50000000E-01 5.00000000E-01
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2.50000000E-01 -2.50000000E-01 -2.50000000E-01
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0.00000000E+00 0.00000000E+00 2.50000000E-01
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2.50000000E-01 0.00000000E+00 5.00000000E-01
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5.00000000E-01 0.00000000E+00 -2.50000000E-01
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0.00000000E+00 2.50000000E-01 5.00000000E-01
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2.50000000E-01 2.50000000E-01 -2.50000000E-01
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0.00000000E+00 5.00000000E-01 -2.50000000E-01
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0.00000000E+00 0.00000000E+00 -2.50000000E-01
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kptopt1 1
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kptopt2 3
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kptopt3 3
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kptrlatt 2 -2 2 -2 2 2 -2 -2 2
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kptrlen 2.04160000E+01
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P mkmem1 2
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P mkmem2 32
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P mkmem3 32
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P mkqmem1 2
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P mkqmem2 32
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P mkqmem3 32
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P mk1mem1 2
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P mk1mem2 32
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P mk1mem3 32
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natom 2
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nband1 6
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nband2 6
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nband3 6
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nbdbuf 2
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ndtset 3
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ngfft 15 15 15
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nkpt1 2
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nkpt2 32
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nkpt3 32
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nqpt1 0
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nqpt2 1
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nqpt3 1
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nspden 2
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nsppol 2
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nstep 12
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nsym 48
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ntypat 1
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occ1 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
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occ3 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
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optdriver1 0
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optdriver2 0
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optdriver3 1
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prtpot1 0
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prtpot2 0
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prtpot3 1
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qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
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qpt2 5.00000000E-01 0.00000000E+00 0.00000000E+00
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qpt3 5.00000000E-01 0.00000000E+00 0.00000000E+00
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rfphon1 0
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rfphon2 0
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rfphon3 1
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rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
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5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
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5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
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shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
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spgroup 227
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spinat 0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
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spinmagntarget 0.00000000E+00
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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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tolvrs1 1.00000000E-20
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tolvrs2 0.00000000E+00
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tolvrs3 1.00000000E-12
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tolwfr1 0.00000000E+00
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tolwfr2 1.00000000E-20
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tolwfr3 0.00000000E+00
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typat 1 1
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wtk1 0.75000 0.25000
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wtk2 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
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0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
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0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
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0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
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0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
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0.03125 0.03125
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wtk3 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
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0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
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0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
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0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
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0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
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0.03125 0.03125
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xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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1.3504602363E+00 1.3504602363E+00 1.3504602363E+00
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xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.5520000000E+00 2.5520000000E+00 2.5520000000E+00
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xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
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znucl 14.00000
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================================================================================
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chkinp: Checking input parameters for consistency, jdtset= 1.
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This is a calculation with spin-up and spin-down wavefunctions, ... nsppol= 2
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in which the target spin-polarization is zero. ... spinmagntarget= 0.00
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Tip ... It might be possible that the ground state is either non-spin-polarized, or antiferromagnetic.
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In the former case, it is advantageous to use nsppol=1 and nspden=1,
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while in the latter case, it is advantageous to use nsppol=1 and nspden=2.
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chkinp: Checking input parameters for consistency, jdtset= 2.
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This is a calculation with spin-up and spin-down wavefunctions, ... nsppol= 2
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in which the target spin-polarization is zero. ... spinmagntarget= 0.00
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Tip ... It might be possible that the ground state is either non-spin-polarized, or antiferromagnetic.
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In the former case, it is advantageous to use nsppol=1 and nspden=1,
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while in the latter case, it is advantageous to use nsppol=1 and nspden=2.
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chkinp: Checking input parameters for consistency, jdtset= 3.
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This is a calculation with spin-up and spin-down wavefunctions, ... nsppol= 2
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in which the target spin-polarization is zero. ... spinmagntarget= 0.00
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Tip ... It might be possible that the ground state is either non-spin-polarized, or antiferromagnetic.
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In the former case, it is advantageous to use nsppol=1 and nspden=1,
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while in the latter case, it is advantageous to use nsppol=1 and nspden=2.
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================================================================================
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== DATASET 1 ==================================================================
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- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
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--- !DatasetInfo
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iteration_state: {dtset: 1, }
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dimensions: {natom: 2, nkpt: 2, mband: 6, nsppol: 2, nspinor: 1, nspden: 2, mpw: 100, }
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cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
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electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
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meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
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...
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Exchange-correlation functional for the present dataset will be:
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LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
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Citation for XC functional:
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J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 0.0000000 5.1040000 5.1040000 G(1)= -0.0979624 0.0979624 0.0979624
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R(2)= 5.1040000 0.0000000 5.1040000 G(2)= 0.0979624 -0.0979624 0.0979624
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R(3)= 5.1040000 5.1040000 0.0000000 G(3)= 0.0979624 0.0979624 -0.0979624
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Unit cell volume ucvol= 2.6592673E+02 bohr^3
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Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16527
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
|
|
- Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
|
|
- 14.00000 4.00000 940714 znucl, zion, pspdat
|
|
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg
|
|
pspatm : epsatm= 1.43386982
|
|
--- l ekb(1:nproj) -->
|
|
0 3.287949
|
|
1 1.849886
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
2.29419171E+01 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 99.500 99.496
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 7, nstep: 12, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-20, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.8279279772878 -8.828E+00 2.747E-04 4.587E+00
|
|
ETOT 2 -8.8322748059663 -4.347E-03 6.037E-10 4.191E-02
|
|
ETOT 3 -8.8323031852459 -2.838E-05 2.897E-07 2.956E-03
|
|
ETOT 4 -8.8323058290757 -2.644E-06 9.938E-08 1.456E-04
|
|
ETOT 5 -8.8323060232735 -1.942E-07 5.743E-09 2.736E-06
|
|
ETOT 6 -8.8323060265886 -3.315E-09 1.455E-10 1.262E-09
|
|
ETOT 7 -8.8323060265894 -8.509E-13 2.638E-14 3.121E-12
|
|
ETOT 8 -8.8323060265894 3.375E-14 5.923E-17 2.994E-14
|
|
ETOT 9 -8.8323060265894 -2.665E-14 6.252E-19 1.139E-16
|
|
ETOT 10 -8.8323060265895 -2.842E-14 2.704E-21 2.259E-19
|
|
ETOT 11 -8.8323060265895 3.553E-15 4.246E-25 1.318E-21
|
|
|
|
At SCF step 11 vres2 = 1.32E-21 < tolvrs= 1.00E-20 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.97295601E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.97295601E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.97295601E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1040000, 5.1040000, ]
|
|
- [ 5.1040000, 0.0000000, 5.1040000, ]
|
|
- [ 5.1040000, 5.1040000, 0.0000000, ]
|
|
lattice_lengths: [ 7.21815, 7.21815, 7.21815, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6592673E+02
|
|
convergence: {deltae: 3.553E-15, res2: 1.318E-21, residm: 4.246E-25, diffor: null, }
|
|
etotal : -8.83230603E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.91786792E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.97295601E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.97295601E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.97295601E-04, ]
|
|
pressure_GPa: -5.8046E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
|
|
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 and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.00000 0.886964 0.886964 1.773927 -0.000000
|
|
2 2.00000 0.861280 0.861280 1.722560 -0.000000
|
|
---------------------------------------------------------------------
|
|
Sum: 1.748244 1.748244 3.496487 -0.000000
|
|
Total magnetization (from the atomic spheres): -0.000000
|
|
Total magnetization (exact up - dn): 0.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 13.163E-26; max= 42.459E-26
|
|
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 1.35046023632168 1.35046023632168 1.35046023632168
|
|
|
|
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= 10.208000000000 10.208000000000 10.208000000000 bohr
|
|
= 5.401840945287 5.401840945287 5.401840945287 angstroms
|
|
prteigrs : about to open file t86o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.19179 Average Vxc (hartree)= -0.35504
|
|
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
|
|
kpt# 1, nband= 6, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.11691 -0.01278 0.08675 0.13604 0.27709 0.38967
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
|
|
kpt# 1, nband= 6, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.11691 -0.01278 0.08675 0.13604 0.27709 0.38967
|
|
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 : 2.97973880087700E+00
|
|
hartree : 5.34396395460556E-01
|
|
xc : -3.54452725797447E+00
|
|
Ewald energy : -8.44325712247936E+00
|
|
psp_core : 8.62715724957387E-02
|
|
local_psp : -2.47150781346426E+00
|
|
non_local_psp : 2.02657939849534E+00
|
|
total_energy : -8.83230602658946E+00
|
|
total_energy_eV : -2.40339269658517E+02
|
|
band_energy : 2.75366585776352E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.97295601E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.97295601E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.97295601E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -5.8046E+00 GPa]
|
|
- sigma(1 1)= 5.80463600E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 5.80463600E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 5.80463600E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 2, nkpt: 32, mband: 6, nsppol: 2, nspinor: 1, nspden: 2, mpw: 100, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
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: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1040000 5.1040000 G(1)= -0.0979624 0.0979624 0.0979624
|
|
R(2)= 5.1040000 0.0000000 5.1040000 G(2)= 0.0979624 -0.0979624 0.0979624
|
|
R(3)= 5.1040000 5.1040000 0.0000000 G(3)= 0.0979624 0.0979624 -0.0979624
|
|
Unit cell volume ucvol= 2.6592673E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16527
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t86o_DS1_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t86o_DS2_EIG
|
|
|
|
SPIN UP channel
|
|
Non-SCF case, kpt 1 ( 0.25000 0.50000 0.00000), residuals and eigenvalues=
|
|
3.51E-21 2.55E-21 2.31E-21 2.86E-21 4.31E-21 5.58E-21
|
|
-1.1691E-01 -1.2785E-02 8.6753E-02 1.3604E-01 2.7709E-01 3.8967E-01
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
SPIN DOWN channel
|
|
Non-SCF case, kpt 1 ( 0.25000 0.50000 0.00000), residuals and eigenvalues=
|
|
3.51E-21 2.55E-21 2.31E-21 2.86E-21 4.31E-21 6.26E-21
|
|
-1.1691E-01 -1.2785E-02 8.6753E-02 1.3604E-01 2.7709E-01 3.8967E-01
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1040000, 5.1040000, ]
|
|
- [ 5.1040000, 0.0000000, 5.1040000, ]
|
|
- [ 5.1040000, 5.1040000, 0.0000000, ]
|
|
lattice_lengths: [ 7.21815, 7.21815, 7.21815, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6592673E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 3.770E-21, diffor: 0.000E+00, }
|
|
etotal : -8.83230603E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.91786792E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.00000 0.886964 0.886964 1.773927 -0.000000
|
|
2 2.00000 0.861280 0.861280 1.722560 -0.000000
|
|
---------------------------------------------------------------------
|
|
Sum: 1.748244 1.748244 3.496487 -0.000000
|
|
Total magnetization (from the atomic spheres): -0.000000
|
|
Total magnetization (exact up - dn): 0.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 13.532E-22; max= 37.701E-22
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.35046023632168 1.35046023632168 1.35046023632168
|
|
length scales= 10.208000000000 10.208000000000 10.208000000000 bohr
|
|
= 5.401840945287 5.401840945287 5.401840945287 angstroms
|
|
prteigrs : about to open file t86o_DS2_EIG
|
|
Eigenvalues (hartree) for nkpt= 32 k points, SPIN UP:
|
|
kpt# 1, nband= 6, wtk= 0.03125, kpt= 0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.11691 -0.01278 0.08675 0.13604 0.27709 0.38967
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues (hartree) for nkpt= 32 k points, SPIN DOWN:
|
|
kpt# 1, nband= 6, wtk= 0.03125, kpt= 0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.11691 -0.01278 0.08675 0.13604 0.27709 0.38967
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 2, nkpt: 32, mband: 6, nsppol: 2, nspinor: 1, nspden: 2, mpw: 100, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfphon: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
mkfilename : getwfq/=0, take file _WFQ from output of DATASET 2.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1040000 5.1040000 G(1)= -0.0979624 0.0979624 0.0979624
|
|
R(2)= 5.1040000 0.0000000 5.1040000 G(2)= 0.0979624 -0.0979624 0.0979624
|
|
R(3)= 5.1040000 5.1040000 0.0000000 G(3)= 0.0979624 0.0979624 -0.0979624
|
|
Unit cell volume ucvol= 2.6592673E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.5000 0.0000 0.0000 ngfft= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.00338
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 1
|
|
2) idir= 2 ipert= 1
|
|
|
|
================================================================================
|
|
|
|
The perturbation idir= 3 ipert= 1 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
The perturbation idir= 1 ipert= 2 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
The perturbation idir= 2 ipert= 2 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
The perturbation idir= 3 ipert= 2 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 1
|
|
Found 2 symmetries that leave the perturbation invariant.
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 20 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 7, nstep: 12, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-12, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 309.41101229731 2.341E+02 1.273E-01 3.887E+05
|
|
ETOT 2 333.12419273142 2.371E+01 2.277E-01 3.972E+05
|
|
ETOT 3 8.7156717001474 -3.244E+02 8.635E-02 9.351E+02
|
|
ETOT 4 7.8789828593392 -8.367E-01 2.675E-04 2.351E+01
|
|
ETOT 5 7.8639248451612 -1.506E-02 3.345E-06 3.276E-01
|
|
ETOT 6 7.8636245377513 -3.003E-04 7.791E-08 2.580E-03
|
|
ETOT 7 7.8636217044829 -2.833E-06 9.546E-10 8.061E-05
|
|
ETOT 8 7.8636215579224 -1.466E-07 5.484E-11 2.274E-06
|
|
ETOT 9 7.8636215560724 -1.850E-09 1.029E-12 6.916E-07
|
|
ETOT 10 7.8636215555268 -5.456E-10 2.078E-13 3.079E-08
|
|
ETOT 11 7.8636215554997 -2.709E-11 7.487E-15 1.736E-10
|
|
ETOT 12 7.8636215554995 -1.705E-13 7.313E-17 1.228E-11
|
|
|
|
scprqt: WARNING -
|
|
nstep= 12 was not enough SCF cycles to converge;
|
|
potential residual= 1.228E-11 exceeds tolvrs= 1.000E-12
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 32.035E-18; max= 73.128E-18
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 4.79157911E+01 eigvalue= -3.82754494E+00 local= -3.54807552E+01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -8.13838805E+01 Hartree= 3.65378051E+01 xc= -5.68977429E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 5.01632260E+00 enl0= 2.30188485E+01 enl1= -5.35975061E+01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -6.74906937E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.92943619E+00 fr.nonlo= 3.66341807E+01 Ewald= 3.75947576E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -7.99460425E+00 frxc 2 = 7.19054499E+00
|
|
Resulting in :
|
|
2DEtotal= 0.7863621555E+01 Ha. Also 2DEtotal= 0.213980024676E+03 eV
|
|
(2DErelax= -6.7490693674E+01 Ha. 2DEnonrelax= 7.5354315229E+01 Ha)
|
|
( non-var. 2DEtotal : 7.8636219308E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 7, nstep: 12, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-12, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 20.673853624686 -3.201E+01 3.945E-02 6.882E+03
|
|
ETOT 2 7.8951949563015 -1.278E+01 9.167E-03 5.520E+02
|
|
ETOT 3 6.7146915844441 -1.181E+00 4.448E-04 5.431E-01
|
|
ETOT 4 6.7137927910258 -8.988E-04 4.807E-07 5.975E-02
|
|
ETOT 5 6.7137487666687 -4.402E-05 3.119E-08 2.489E-02
|
|
ETOT 6 6.7137282277292 -2.054E-05 6.934E-09 2.421E-04
|
|
ETOT 7 6.7137280220207 -2.057E-07 6.756E-11 1.286E-06
|
|
ETOT 8 6.7137280209005 -1.120E-09 5.593E-13 1.170E-07
|
|
ETOT 9 6.7137280207996 -1.009E-10 4.392E-14 8.291E-10
|
|
ETOT 10 6.7137280207990 -5.329E-13 7.144E-16 2.886E-10
|
|
ETOT 11 6.7137280207988 -2.487E-13 1.384E-16 3.722E-11
|
|
ETOT 12 6.7137280207988 6.395E-14 1.106E-17 2.889E-13
|
|
|
|
At SCF step 12 vres2 = 2.89E-13 < tolvrs= 1.00E-12 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 24.526E-19; max= 11.055E-18
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 4.57534498E+01 eigvalue= -3.03988241E+00 local= -3.35433019E+01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -3.70288127E+01 Hartree= 1.56805791E+01 xc= -5.38952042E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 4.62614768E+00 enl0= 2.18876156E+01 enl1= -5.49213623E+01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.59750875E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.92943619E+00 fr.nonlo= 3.66341807E+01 Ewald= 1.49292575E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -7.99460383E+00 frxc 2 = 7.19054499E+00
|
|
Resulting in :
|
|
2DEtotal= 0.6713728021E+01 Ha. Also 2DEtotal= 0.182689830306E+03 eV
|
|
(2DErelax= -4.5975087512E+01 Ha. 2DEnonrelax= 5.2688815533E+01 Ha)
|
|
( non-var. 2DEtotal : 6.7137280400E+00 Ha)
|
|
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 7.8636251013 -0.0000000251
|
|
1 1 2 1 3.3568655579 0.0000000000
|
|
1 1 3 1 3.3568655579 0.0000000000
|
|
1 1 1 2 -1.6364308156 0.0000000002
|
|
1 1 2 2 -3.0504606134 0.0000000002
|
|
1 1 3 2 -3.0504606134 0.0000000002
|
|
|
|
2 1 1 1 3.3568655579 0.0000000000
|
|
2 1 2 1 6.7137311159 0.0000000000
|
|
2 1 3 1 3.3568655579 0.0000000000
|
|
2 1 1 2 -3.0504606134 0.0000000002
|
|
2 1 2 2 -6.1009212268 0.0000000004
|
|
2 1 3 2 -3.0504606134 0.0000000002
|
|
|
|
3 1 1 1 3.3568655579 0.0000000000
|
|
3 1 2 1 3.3568655579 0.0000000000
|
|
3 1 3 1 6.7137311159 0.0000000000
|
|
3 1 1 2 -3.0504606134 0.0000000002
|
|
3 1 2 2 -3.0504606134 0.0000000002
|
|
3 1 3 2 -6.1009212268 0.0000000004
|
|
|
|
1 2 1 1 -1.6364308156 0.0000000002
|
|
1 2 2 1 -3.0504606134 0.0000000002
|
|
1 2 3 1 -3.0504606134 0.0000000002
|
|
1 2 1 2 7.8636251013 -0.0000000251
|
|
1 2 2 2 3.3568655579 0.0000000000
|
|
1 2 3 2 3.3568655579 0.0000000000
|
|
|
|
2 2 1 1 -3.0504606134 0.0000000002
|
|
2 2 2 1 -6.1009212268 0.0000000004
|
|
2 2 3 1 -3.0504606134 0.0000000002
|
|
2 2 1 2 3.3568655579 0.0000000000
|
|
2 2 2 2 6.7137311159 0.0000000000
|
|
2 2 3 2 3.3568655579 0.0000000000
|
|
|
|
3 2 1 1 -3.0504606134 0.0000000002
|
|
3 2 2 1 -3.0504606134 0.0000000002
|
|
3 2 3 1 -6.1009212268 0.0000000004
|
|
3 2 1 2 3.3568655579 0.0000000000
|
|
3 2 2 2 3.3568655579 0.0000000000
|
|
3 2 3 2 6.7137311159 0.0000000000
|
|
|
|
|
|
Dynamical matrix, in cartesian coordinates,
|
|
if specified in the inputs, asr has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 0.1398934703 -0.0000000002
|
|
1 1 2 1 -0.0110351052 0.0000000002
|
|
1 1 3 1 -0.0110351052 0.0000000002
|
|
1 1 1 2 -0.0742524922 0.0000000000
|
|
1 1 2 2 -0.0428440554 0.0000000000
|
|
1 1 3 2 -0.0428440554 0.0000000000
|
|
|
|
2 1 1 1 -0.0110351052 0.0000000002
|
|
2 1 2 1 0.1398934703 -0.0000000002
|
|
2 1 3 1 0.0110351052 -0.0000000002
|
|
2 1 1 2 -0.0428440554 0.0000000000
|
|
2 1 2 2 -0.0742524922 0.0000000000
|
|
2 1 3 2 0.0428440554 -0.0000000000
|
|
|
|
3 1 1 1 -0.0110351052 0.0000000002
|
|
3 1 2 1 0.0110351052 -0.0000000002
|
|
3 1 3 1 0.1398934703 -0.0000000002
|
|
3 1 1 2 -0.0428440554 0.0000000000
|
|
3 1 2 2 0.0428440554 -0.0000000000
|
|
3 1 3 2 -0.0742524922 0.0000000000
|
|
|
|
1 2 1 1 -0.0742524922 0.0000000000
|
|
1 2 2 1 -0.0428440554 0.0000000000
|
|
1 2 3 1 -0.0428440554 0.0000000000
|
|
1 2 1 2 0.1398934703 -0.0000000002
|
|
1 2 2 2 -0.0110351052 0.0000000002
|
|
1 2 3 2 -0.0110351052 0.0000000002
|
|
|
|
2 2 1 1 -0.0428440554 0.0000000000
|
|
2 2 2 1 -0.0742524922 0.0000000000
|
|
2 2 3 1 0.0428440554 -0.0000000000
|
|
2 2 1 2 -0.0110351052 0.0000000002
|
|
2 2 2 2 0.1398934703 -0.0000000002
|
|
2 2 3 2 0.0110351052 -0.0000000002
|
|
|
|
3 2 1 1 -0.0428440554 0.0000000000
|
|
3 2 2 1 0.0428440554 -0.0000000000
|
|
3 2 3 1 -0.0742524922 0.0000000000
|
|
3 2 1 2 -0.0110351052 0.0000000002
|
|
3 2 2 2 0.0110351052 -0.0000000002
|
|
3 2 3 2 0.1398934703 -0.0000000002
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
4.793096E-04 4.793096E-04 1.714698E-03 1.840359E-03 2.191829E-03
|
|
2.191829E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 1.051963E+02 1.051963E+02 3.763327E+02 4.039121E+02 4.810508E+02
|
|
- 4.810508E+02
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 1.0208000000E+01 1.0208000000E+01 1.0208000000E+01 Bohr
|
|
amu 2.80855000E+01
|
|
asr 0
|
|
chneut 0
|
|
diemac 3.00000000E+00
|
|
ecut 4.00000000E+00 Hartree
|
|
etotal1 -8.8323060266E+00
|
|
etotal3 6.7137280208E+00
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
- fftalg 512
|
|
getden1 0
|
|
getden2 1
|
|
getden3 1
|
|
getwfk1 0
|
|
getwfk2 1
|
|
getwfk3 1
|
|
getwfq1 0
|
|
getwfq2 0
|
|
getwfq3 2
|
|
iscf1 7
|
|
iscf2 -2
|
|
iscf3 7
|
|
ixc 7
|
|
jdtset 1 2 3
|
|
kpt1 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt2 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 -2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
kpt3 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 -2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
kptopt1 1
|
|
kptopt2 3
|
|
kptopt3 3
|
|
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
|
|
kptrlen 2.04160000E+01
|
|
P mkmem1 2
|
|
P mkmem2 32
|
|
P mkmem3 32
|
|
P mkqmem1 2
|
|
P mkqmem2 32
|
|
P mkqmem3 32
|
|
P mk1mem1 2
|
|
P mk1mem2 32
|
|
P mk1mem3 32
|
|
natom 2
|
|
nband1 6
|
|
nband2 6
|
|
nband3 6
|
|
nbdbuf 2
|
|
ndtset 3
|
|
ngfft 15 15 15
|
|
nkpt1 2
|
|
nkpt2 32
|
|
nkpt3 32
|
|
nqpt1 0
|
|
nqpt2 1
|
|
nqpt3 1
|
|
nspden 2
|
|
nsppol 2
|
|
nstep 12
|
|
nsym 48
|
|
ntypat 1
|
|
occ1 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
occ3 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
optdriver1 0
|
|
optdriver2 0
|
|
optdriver3 1
|
|
prtpot1 0
|
|
prtpot2 0
|
|
prtpot3 1
|
|
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
qpt2 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
qpt3 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
rfphon1 0
|
|
rfphon2 0
|
|
rfphon3 1
|
|
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 227
|
|
spinat 0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
|
|
spinmagntarget 0.00000000E+00
|
|
strten1 1.9729560058E-04 1.9729560058E-04 1.9729560058E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
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
|
|
tolvrs1 1.00000000E-20
|
|
tolvrs2 0.00000000E+00
|
|
tolvrs3 1.00000000E-12
|
|
tolwfr1 0.00000000E+00
|
|
tolwfr2 1.00000000E-20
|
|
tolwfr3 0.00000000E+00
|
|
typat 1 1
|
|
wtk1 0.75000 0.25000
|
|
wtk2 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
wtk3 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3504602363E+00 1.3504602363E+00 1.3504602363E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5520000000E+00 2.5520000000E+00 2.5520000000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
znucl 14.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- 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] 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
|
|
-
|
|
- [2] First-principles responses of solids to atomic displacements and homogeneous electric fields:,
|
|
- implementation of a conjugate-gradient algorithm. X. Gonze, Phys. Rev. B55, 10337 (1997).
|
|
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997
|
|
-
|
|
- [3] Dynamical matrices, Born effective charges, dielectric permittivity tensors, and ,
|
|
- interatomic force constants from density-functional perturbation theory,
|
|
- X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997).
|
|
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997a
|
|
-
|
|
- [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= 2.9 wall= 3.0
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 5 WARNINGs and 9 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 2.9 wall= 3.0
|