mirror of https://github.com/abinit/abinit.git
1439 lines
78 KiB
Plaintext
1439 lines
78 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/v4_t60/t60.abi
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- output file -> t60.abo
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- root for input files -> t60i
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- root for output files -> t60o
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DATASET 1 : space group P-3 m 1 (#164); 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 = 2
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lnmax = 2 mgfft = 30 mpssoang = 3 mqgrid = 3001
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natom = 3 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 12 n1xccc = 2501 ntypat = 2
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occopt = 3 xclevel = 1
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- mband = 8 mffmem = 1 mkmem = 20
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mpw = 198 nfft = 4320 nkpt = 20
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================================================================================
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P This job should need less than 3.464 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.485 Mbytes ; DEN or POT disk file : 0.035 Mbytes.
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================================================================================
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DATASET 2 : space group P-3 m 1 (#164); 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 = -2 lmnmax = 2
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lnmax = 2 mgfft = 30 mpssoang = 3 mqgrid = 3001
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natom = 3 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 12 n1xccc = 2501 ntypat = 2
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occopt = 3 xclevel = 1
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- mband = 8 mffmem = 1 mkmem = 20
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mpw = 198 nfft = 4320 nkpt = 20
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================================================================================
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P This job should need less than 2.937 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.485 Mbytes ; DEN or POT disk file : 0.035 Mbytes.
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================================================================================
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DATASET 3 : space group P-3 m 1 (#164); Bravais hP (primitive hexag.)
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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 = 30 mpssoang = 3 mqgrid = 3001 natom = 3
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 12 n1xccc = 2501 ntypat = 2 occopt = 3
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xclevel = 1
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- mband = 8 mffmem = 1 mkmem = 72
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- mkqmem = 72 mk1mem = 72 mpw = 198
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nfft = 4320 nkpt = 72
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================================================================================
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P This job should need less than 8.151 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.742 Mbytes ; DEN or POT disk file : 0.035 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 5.5810000000E+00 5.5810000000E+00 1.3180000000E+01 Bohr
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amu 2.43050000E+01 2.69815390E+01
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asr 0
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chneut 0
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ecut 5.00000000E+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 0
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getwfk1 0
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getwfk2 -1
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getwfk3 -1
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iscf1 7
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iscf2 -2
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iscf3 7
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jdtset 1 2 3
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kpt1 0.00000000E+00 0.00000000E+00 1.25000000E-01
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1.66666667E-01 0.00000000E+00 1.25000000E-01
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3.33333333E-01 0.00000000E+00 1.25000000E-01
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5.00000000E-01 0.00000000E+00 1.25000000E-01
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-3.33333333E-01 0.00000000E+00 1.25000000E-01
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-1.66666667E-01 0.00000000E+00 1.25000000E-01
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1.66666667E-01 1.66666667E-01 1.25000000E-01
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3.33333333E-01 1.66666667E-01 1.25000000E-01
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5.00000000E-01 1.66666667E-01 1.25000000E-01
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3.33333333E-01 3.33333333E-01 1.25000000E-01
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0.00000000E+00 0.00000000E+00 3.75000000E-01
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1.66666667E-01 0.00000000E+00 3.75000000E-01
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3.33333333E-01 0.00000000E+00 3.75000000E-01
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5.00000000E-01 0.00000000E+00 3.75000000E-01
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-3.33333333E-01 0.00000000E+00 3.75000000E-01
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-1.66666667E-01 0.00000000E+00 3.75000000E-01
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1.66666667E-01 1.66666667E-01 3.75000000E-01
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3.33333333E-01 1.66666667E-01 3.75000000E-01
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5.00000000E-01 1.66666667E-01 3.75000000E-01
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3.33333333E-01 3.33333333E-01 3.75000000E-01
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kpt2 0.00000000E+00 0.00000000E+00 1.25000000E-01
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1.66666667E-01 0.00000000E+00 1.25000000E-01
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3.33333333E-01 0.00000000E+00 1.25000000E-01
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5.00000000E-01 0.00000000E+00 1.25000000E-01
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-3.33333333E-01 0.00000000E+00 1.25000000E-01
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-1.66666667E-01 0.00000000E+00 1.25000000E-01
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1.66666667E-01 1.66666667E-01 1.25000000E-01
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3.33333333E-01 1.66666667E-01 1.25000000E-01
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5.00000000E-01 1.66666667E-01 1.25000000E-01
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3.33333333E-01 3.33333333E-01 1.25000000E-01
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0.00000000E+00 0.00000000E+00 3.75000000E-01
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1.66666667E-01 0.00000000E+00 3.75000000E-01
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3.33333333E-01 0.00000000E+00 3.75000000E-01
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5.00000000E-01 0.00000000E+00 3.75000000E-01
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-3.33333333E-01 0.00000000E+00 3.75000000E-01
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-1.66666667E-01 0.00000000E+00 3.75000000E-01
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1.66666667E-01 1.66666667E-01 3.75000000E-01
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3.33333333E-01 1.66666667E-01 3.75000000E-01
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5.00000000E-01 1.66666667E-01 3.75000000E-01
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3.33333333E-01 3.33333333E-01 3.75000000E-01
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kpt3 0.00000000E+00 0.00000000E+00 1.25000000E-01
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1.66666667E-01 0.00000000E+00 1.25000000E-01
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3.33333333E-01 0.00000000E+00 1.25000000E-01
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5.00000000E-01 0.00000000E+00 1.25000000E-01
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-3.33333333E-01 0.00000000E+00 1.25000000E-01
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-1.66666667E-01 0.00000000E+00 1.25000000E-01
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0.00000000E+00 1.66666667E-01 1.25000000E-01
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1.66666667E-01 1.66666667E-01 1.25000000E-01
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3.33333333E-01 1.66666667E-01 1.25000000E-01
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5.00000000E-01 1.66666667E-01 1.25000000E-01
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-3.33333333E-01 1.66666667E-01 1.25000000E-01
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-1.66666667E-01 1.66666667E-01 1.25000000E-01
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0.00000000E+00 3.33333333E-01 1.25000000E-01
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1.66666667E-01 3.33333333E-01 1.25000000E-01
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3.33333333E-01 3.33333333E-01 1.25000000E-01
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5.00000000E-01 3.33333333E-01 1.25000000E-01
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-3.33333333E-01 3.33333333E-01 1.25000000E-01
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-1.66666667E-01 3.33333333E-01 1.25000000E-01
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0.00000000E+00 5.00000000E-01 1.25000000E-01
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1.66666667E-01 5.00000000E-01 1.25000000E-01
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3.33333333E-01 5.00000000E-01 1.25000000E-01
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5.00000000E-01 5.00000000E-01 1.25000000E-01
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-3.33333333E-01 5.00000000E-01 1.25000000E-01
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-1.66666667E-01 5.00000000E-01 1.25000000E-01
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0.00000000E+00 -3.33333333E-01 1.25000000E-01
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1.66666667E-01 -3.33333333E-01 1.25000000E-01
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3.33333333E-01 -3.33333333E-01 1.25000000E-01
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5.00000000E-01 -3.33333333E-01 1.25000000E-01
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-3.33333333E-01 -3.33333333E-01 1.25000000E-01
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-1.66666667E-01 -3.33333333E-01 1.25000000E-01
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0.00000000E+00 -1.66666667E-01 1.25000000E-01
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1.66666667E-01 -1.66666667E-01 1.25000000E-01
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3.33333333E-01 -1.66666667E-01 1.25000000E-01
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5.00000000E-01 -1.66666667E-01 1.25000000E-01
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-3.33333333E-01 -1.66666667E-01 1.25000000E-01
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-1.66666667E-01 -1.66666667E-01 1.25000000E-01
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0.00000000E+00 0.00000000E+00 3.75000000E-01
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1.66666667E-01 0.00000000E+00 3.75000000E-01
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3.33333333E-01 0.00000000E+00 3.75000000E-01
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5.00000000E-01 0.00000000E+00 3.75000000E-01
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-3.33333333E-01 0.00000000E+00 3.75000000E-01
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-1.66666667E-01 0.00000000E+00 3.75000000E-01
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0.00000000E+00 1.66666667E-01 3.75000000E-01
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1.66666667E-01 1.66666667E-01 3.75000000E-01
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3.33333333E-01 1.66666667E-01 3.75000000E-01
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5.00000000E-01 1.66666667E-01 3.75000000E-01
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-3.33333333E-01 1.66666667E-01 3.75000000E-01
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-1.66666667E-01 1.66666667E-01 3.75000000E-01
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0.00000000E+00 3.33333333E-01 3.75000000E-01
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1.66666667E-01 3.33333333E-01 3.75000000E-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 1
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kptopt3 2
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kptrlatt 6 0 0 0 6 0 0 0 4
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kptrlen 3.34860000E+01
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P mkmem1 20
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P mkmem2 20
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P mkmem3 72
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P mkqmem1 20
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P mkqmem2 20
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P mkqmem3 72
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P mk1mem1 20
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P mk1mem2 20
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P mk1mem3 72
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natom 3
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nband1 8
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nband2 8
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nband3 8
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nbdbuf1 0
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nbdbuf2 2
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nbdbuf3 2
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ndtset 3
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ngfft 12 12 30
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nkpt1 20
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nkpt2 20
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nkpt3 72
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nqpt1 0
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nqpt2 0
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nqpt3 1
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nstep 50
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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 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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prtocc : prtvol=0, do not print more k-points.
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occopt 3
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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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rfatpol 2 2
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rfdir 0 0 1
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rfphon1 0
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rfphon2 0
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rfphon3 1
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rprim 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
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6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
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shiftk 0.00000000E+00 0.00000000E+00 5.00000000E-01
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spgroup 164
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 1 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
|
|
0 1 0 -1 -1 0 0 0 1 0 -1 0 1 1 0 0 0 -1
|
|
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
|
|
-1 -1 0 1 0 0 0 0 1 1 1 0 -1 0 0 0 0 -1
|
|
1 1 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
|
|
tolvrs1 1.00000000E-10
|
|
tolvrs2 0.00000000E+00
|
|
tolvrs3 1.00000000E-08
|
|
tolwfr1 0.00000000E+00
|
|
tolwfr2 1.00000000E-10
|
|
tolwfr3 0.00000000E+00
|
|
tsmear 3.00000000E-03 Hartree
|
|
typat 1 2 2
|
|
wtk1 0.01389 0.04167 0.04167 0.04167 0.04167 0.04167
|
|
0.08333 0.08333 0.08333 0.02778 0.01389 0.04167
|
|
0.04167 0.04167 0.04167 0.04167 0.08333 0.08333
|
|
0.08333 0.02778
|
|
wtk2 0.01389 0.04167 0.04167 0.04167 0.04167 0.04167
|
|
0.08333 0.08333 0.08333 0.02778 0.01389 0.04167
|
|
0.04167 0.04167 0.04167 0.04167 0.08333 0.08333
|
|
0.08333 0.02778
|
|
wtk3 0.01389 0.01389 0.01389 0.01389 0.01389 0.01389
|
|
0.01389 0.01389 0.01389 0.01389 0.01389 0.01389
|
|
0.01389 0.01389 0.01389 0.01389 0.01389 0.01389
|
|
0.01389 0.01389 0.01389 0.01389 0.01389 0.01389
|
|
0.01389 0.01389 0.01389 0.01389 0.01389 0.01389
|
|
0.01389 0.01389 0.01389 0.01389 0.01389 0.01389
|
|
0.01389 0.01389 0.01389 0.01389 0.01389 0.01389
|
|
0.01389 0.01389 0.01389 0.01389 0.01389 0.01389
|
|
0.01389 0.01389
|
|
outvars : Printing only first 50 k-points.
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
6.0113559549E-16 1.7051104900E+00 2.3943649406E+00
|
|
1.4766690006E+00 8.5255524498E-01 -2.3943649406E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.1359816442E-15 3.2221918523E+00 4.5246940000E+00
|
|
2.7905000000E+00 1.6110959262E+00 -4.5246940000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
3.3333333333E-01 6.6666666667E-01 3.4330000000E-01
|
|
6.6666666667E-01 3.3333333333E-01 -3.4330000000E-01
|
|
znucl 12.00000 13.00000
|
|
|
|
================================================================================
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 1.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 2.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 3.
|
|
|
|
================================================================================
|
|
== DATASET 1 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 1, }
|
|
dimensions: {natom: 3, nkpt: 20, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 198, }
|
|
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 3.00000000E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.5810000 0.0000000 0.0000000 G(1)= 0.1791794 0.1034493 0.0000000
|
|
R(2)= -2.7905000 4.8332878 0.0000000 G(2)= 0.0000000 0.2068985 0.0000000
|
|
R(3)= 0.0000000 0.0000000 13.1800000 G(3)= 0.0000000 0.0000000 0.0758725
|
|
Unit cell volume ucvol= 3.5552495E+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= 12 12 30
|
|
ecut(hartree)= 5.000 => boxcut(ratio)= 2.13609
|
|
|
|
--- 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/12mg.pspnc
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/12mg.pspnc
|
|
- Troullier-Martins psp for element Mg Thu Oct 27 17:30:49 EDT 1994
|
|
- 12.00000 2.00000 940714 znucl, zion, pspdat
|
|
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
0 3.352 8.820 1 2.5922174 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1 1.127 1.670 1 2.5922174 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 2.5922174 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
2.54196289048337 0.05499530377757 0.78827945413088 rchrg,fchrg,qchrg
|
|
pspatm : epsatm= -1.54393848
|
|
--- l ekb(1:nproj) -->
|
|
0 1.755924
|
|
1 0.853613
|
|
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/PseudosTM_pwteter/13al.pspnc
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/13al.pspnc
|
|
- Troullier-Martins psp for element Al Thu Oct 27 17:31:05 EDT 1994
|
|
- 13.00000 3.00000 940714 znucl, zion, pspdat
|
|
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
0 4.657 11.889 1 2.2761078 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1 1.829 2.761 1 2.2761078 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 2.2761078 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
2.09673076353074 0.12648111154518 1.01742091001718 rchrg,fchrg,qchrg
|
|
pspatm : epsatm= 0.22155260
|
|
--- l ekb(1:nproj) -->
|
|
0 2.540658
|
|
1 1.353815
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
-8.80666623E+00 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 190.125 190.101
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-10, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -5.9240752220673 -5.924E+00 7.773E-03 6.259E+01
|
|
ETOT 2 -5.9656283115145 -4.155E-02 1.421E-03 3.597E-01
|
|
ETOT 3 -5.9658791271058 -2.508E-04 6.408E-05 4.550E-03
|
|
ETOT 4 -5.9658831000038 -3.973E-06 1.606E-05 4.540E-05
|
|
ETOT 5 -5.9658831407692 -4.077E-08 4.008E-06 5.623E-07
|
|
ETOT 6 -5.9658831412695 -5.003E-10 1.610E-06 5.867E-09
|
|
ETOT 7 -5.9658831412734 -3.896E-12 4.967E-07 2.572E-12
|
|
|
|
At SCF step 7 vres2 = 2.57E-12 < tolvrs= 1.00E-10 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.35466531E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.35466531E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -9.66670109E-07 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 5.5810000, 0.0000000, 0.0000000, ]
|
|
- [ -2.7905000, 4.8332878, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 13.1800000, ]
|
|
lattice_lengths: [ 5.58100, 5.58100, 13.18000, ]
|
|
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 3.5552495E+02
|
|
convergence: {deltae: -3.896E-12, res2: 2.572E-12, residm: 4.967E-07, diffor: null, }
|
|
etotal : -5.96588314E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.40292020E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 3.35466531E-06, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 3.35466531E-06, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -9.66670109E-07, ]
|
|
pressure_GPa: -5.6318E-02
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
- [ 3.3333E-01, 6.6667E-01, 3.4330E-01, Al]
|
|
- [ 6.6667E-01, 3.3333E-01, -3.4330E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -3.29695534E-03, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, 3.29695534E-03, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 3.29695534E-03, mean: 2.19797022E-03, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.39854968
|
|
2 2.00000 0.83717996
|
|
3 2.00000 0.83717996
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 32.238E-10; max= 49.671E-08
|
|
reduced coordinates (array xred) for 3 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.333333333333 0.666666666667 0.343300000000
|
|
0.666666666667 0.333333333333 -0.343300000000
|
|
rms dE/dt= 2.0484E-02; max dE/dt= 4.3454E-02; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.043453871344
|
|
3 0.000000000000 0.000000000000 -0.043453871344
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 1.70511048996659 2.39436494064392
|
|
3 1.47666900057040 0.85255524498329 -2.39436494064392
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00329695533715
|
|
3 -0.00000000000000 -0.00000000000000 0.00329695533715
|
|
frms,max,avg= 1.5541997E-03 3.2969553E-03 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 -0.16953624568865
|
|
3 -0.00000000000000 -0.00000000000000 0.16953624568865
|
|
frms,max,avg= 7.9920153E-02 1.6953625E-01 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 5.581000000000 5.581000000000 13.180000000000 bohr
|
|
= 2.953338001141 2.953338001141 6.974555609216 angstroms
|
|
prteigrs : about to open file t60o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.24029 Average Vxc (hartree)= -0.35192
|
|
Eigenvalues (hartree) for nkpt= 20 k points:
|
|
kpt# 1, nband= 8, wtk= 0.01389, kpt= 0.0000 0.0000 0.1250 (reduced coord)
|
|
-0.13632 -0.03271 0.02926 0.26428 0.36707 0.59827 0.59827 0.62813
|
|
occupation numbers for kpt# 1
|
|
2.00000 2.00000 2.00000 0.00067 0.00000 0.00000 0.00000 0.00000
|
|
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 : 2.03967241120424E+00
|
|
hartree : 2.05482665443166E-01
|
|
xc : -3.10747827246970E+00
|
|
Ewald energy : -6.22195505677064E+00
|
|
psp_core : -2.47708808443510E-02
|
|
local_psp : -7.78688032623473E-02
|
|
non_local_psp : 1.22183085536345E+00
|
|
internal : -5.96508708133619E+00
|
|
'-kT*entropy' : -7.96059937214833E-04
|
|
total_energy : -5.96588314127340E+00
|
|
total_energy_eV : -1.62339936221093E+02
|
|
band_energy : 7.55684741989414E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.35466531E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.35466531E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -9.66670109E-07 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -5.6318E-02 GPa]
|
|
- sigma(1 1)= 9.86976443E-02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 9.86976443E-02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -2.84404117E-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: 3, nkpt: 20, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 198, }
|
|
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 3.00000000E-03, }
|
|
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: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.5810000 0.0000000 0.0000000 G(1)= 0.1791794 0.1034493 0.0000000
|
|
R(2)= -2.7905000 4.8332878 0.0000000 G(2)= 0.0000000 0.2068985 0.0000000
|
|
R(3)= 0.0000000 0.0000000 13.1800000 G(3)= 0.0000000 0.0000000 0.0758725
|
|
Unit cell volume ucvol= 3.5552495E+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= 12 12 30
|
|
ecut(hartree)= 5.000 => boxcut(ratio)= 2.13609
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t60o_DS1_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t60o_DS2_EIG
|
|
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.12500), residuals and eigenvalues=
|
|
4.40E-16 5.72E-16 6.88E-16 6.41E-16 6.39E-16 1.19E-13 9.31E-12 2.00E-15
|
|
-1.3632E-01 -3.2714E-02 2.9262E-02 2.6428E-01 3.6707E-01 5.9827E-01
|
|
5.9827E-01 6.2813E-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:
|
|
- [ 5.5810000, 0.0000000, 0.0000000, ]
|
|
- [ -2.7905000, 4.8332878, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 13.1800000, ]
|
|
lattice_lengths: [ 5.58100, 5.58100, 13.18000, ]
|
|
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 3.5552495E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 3.872E-11, diffor: 0.000E+00, }
|
|
etotal : -5.96588314E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.40292020E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
- [ 3.3333E-01, 6.6667E-01, 3.4330E-01, Al]
|
|
- [ 6.6667E-01, 3.3333E-01, -3.4330E-01, Al]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.39854968
|
|
2 2.00000 0.83717996
|
|
3 2.00000 0.83717996
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 32.418E-14; max= 38.716E-12
|
|
reduced coordinates (array xred) for 3 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.333333333333 0.666666666667 0.343300000000
|
|
0.666666666667 0.333333333333 -0.343300000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 1.70511048996659 2.39436494064392
|
|
3 1.47666900057040 0.85255524498329 -2.39436494064392
|
|
length scales= 5.581000000000 5.581000000000 13.180000000000 bohr
|
|
= 2.953338001141 2.953338001141 6.974555609216 angstroms
|
|
prteigrs : about to open file t60o_DS2_EIG
|
|
Eigenvalues (hartree) for nkpt= 20 k points:
|
|
kpt# 1, nband= 8, wtk= 0.01389, kpt= 0.0000 0.0000 0.1250 (reduced coord)
|
|
-0.13632 -0.03271 0.02926 0.26428 0.36707 0.59827 0.59827 0.62813
|
|
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: 3, nkpt: 72, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 198, }
|
|
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 3.00000000E-03, }
|
|
meta: {optdriver: 1, rfphon: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.5810000 0.0000000 0.0000000 G(1)= 0.1791794 0.1034493 0.0000000
|
|
R(2)= -2.7905000 4.8332878 0.0000000 G(2)= 0.0000000 0.2068985 0.0000000
|
|
R(3)= 0.0000000 0.0000000 13.1800000 G(3)= 0.0000000 0.0000000 0.0758725
|
|
Unit cell volume ucvol= 3.5552495E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 30
|
|
ecut(hartree)= 5.000 => boxcut(ratio)= 2.13609
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 3 ipert= 2
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : displacement of atom 2 along direction 3
|
|
Found 6 symmetries that leave the perturbation invariant.
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 20 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 1206.2218000548 1.064E+03 6.263E-01 9.217E+05
|
|
ETOT 2 23.752332513468 -1.182E+03 3.563E-01 7.937E+03
|
|
ETOT 3 12.731966158486 -1.102E+01 3.379E-03 1.037E+02
|
|
ETOT 4 12.591089841132 -1.409E-01 6.503E-05 4.501E-01
|
|
ETOT 5 12.589879138572 -1.211E-03 1.260E-05 8.291E-03
|
|
ETOT 6 12.589863816378 -1.532E-05 1.008E-06 2.717E-05
|
|
ETOT 7 12.589863739631 -7.675E-08 1.515E-07 1.470E-07
|
|
ETOT 8 12.589863739242 -3.890E-10 8.500E-09 8.578E-09
|
|
|
|
At SCF step 8 vres2 = 8.58E-09 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 70.977E-12; max= 85.005E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 7.12289926E+01 eigvalue= -7.97552476E+00 local= -4.72896889E+01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.34105754E+02 Hartree= 7.53394016E+01 xc= -1.00944821E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 1.30569626E+01 enl0= 3.55862162E+01 enl1= -1.25598043E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.29851920E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= -2.24729097E+01 fr.nonlo= 8.45836355E+01 Ewald= 8.33162502E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -1.43997751E+01 frxc 2 = 1.14145828E+01
|
|
Resulting in :
|
|
2DEtotal= 0.1258986374E+02 Ha. Also 2DEtotal= 0.342587614954E+03 eV
|
|
(2DErelax= -1.2985191987E+02 Ha. 2DEnonrelax= 1.4244178361E+02 Ha)
|
|
( non-var. 2DEtotal : 1.2589885071E+01 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 3 1 0.0000000000 0.0000000000
|
|
1 1 3 2 0.0000000000 0.0000000000
|
|
1 1 3 3 0.0000000000 0.0000000000
|
|
1 1 2 5 0.0000000000 0.0000000000
|
|
1 1 3 5 0.0000000000 0.0000000000
|
|
|
|
2 1 3 1 -0.0000000000 0.0000000000
|
|
2 1 3 2 0.0000000000 -0.0000000000
|
|
2 1 3 3 0.0000000000 -0.0000000000
|
|
2 1 1 5 0.0000000000 0.0000000000
|
|
2 1 3 5 0.0000000000 0.0000000000
|
|
|
|
3 1 1 1 0.0000000000 0.0000000000
|
|
3 1 2 1 -0.0000000000 0.0000000000
|
|
3 1 1 2 -0.0000000000 0.0000000000
|
|
3 1 2 2 0.0000000000 -0.0000000000
|
|
3 1 3 2 -4.5095426084 -0.0000000000
|
|
3 1 1 3 -0.0000000000 0.0000000000
|
|
3 1 2 3 0.0000000000 -0.0000000000
|
|
3 1 3 3 -4.5095426084 0.0000000000
|
|
|
|
1 2 3 1 -0.0000000000 -0.0000000000
|
|
1 2 3 2 0.0000000000 0.0000000000
|
|
1 2 3 3 0.0000000000 -0.0000000000
|
|
1 2 2 5 0.0000000000 0.0000000000
|
|
1 2 3 5 0.0000000000 0.0000000000
|
|
|
|
2 2 3 1 0.0000000000 0.0000000000
|
|
2 2 3 2 -0.0000000000 0.0000000000
|
|
2 2 3 3 -0.0000000000 0.0000000000
|
|
2 2 1 5 0.0000000000 0.0000000000
|
|
2 2 3 5 0.0000000000 0.0000000000
|
|
|
|
3 2 1 1 0.0000000000 -0.0000000000
|
|
3 2 2 1 0.0000000000 0.0000000000
|
|
3 2 3 1 -4.5095426084 0.0000000000
|
|
3 2 1 2 0.0000000000 0.0000000000
|
|
3 2 2 2 -0.0000000000 0.0000000000
|
|
3 2 3 2 12.5898850698 0.0000000000
|
|
3 2 1 3 0.0000000000 -0.0000000000
|
|
3 2 2 3 -0.0000000000 0.0000000000
|
|
3 2 3 3 -8.0803369542 -0.0000000000
|
|
|
|
1 3 3 1 -0.0000000000 -0.0000000000
|
|
1 3 3 2 0.0000000000 0.0000000000
|
|
1 3 3 3 0.0000000000 0.0000000000
|
|
1 3 2 5 0.0000000000 0.0000000000
|
|
1 3 3 5 0.0000000000 0.0000000000
|
|
|
|
2 3 3 1 0.0000000000 0.0000000000
|
|
2 3 3 2 -0.0000000000 -0.0000000000
|
|
2 3 3 3 -0.0000000000 0.0000000000
|
|
2 3 1 5 0.0000000000 0.0000000000
|
|
2 3 3 5 0.0000000000 0.0000000000
|
|
|
|
3 3 1 1 0.0000000000 -0.0000000000
|
|
3 3 2 1 0.0000000000 0.0000000000
|
|
3 3 3 1 -4.5095426084 -0.0000000000
|
|
3 3 1 2 0.0000000000 0.0000000000
|
|
3 3 2 2 -0.0000000000 -0.0000000000
|
|
3 3 3 2 -8.0803369542 0.0000000000
|
|
3 3 1 3 0.0000000000 0.0000000000
|
|
3 3 2 3 -0.0000000000 0.0000000000
|
|
3 3 3 3 12.5898850698 0.0000000000
|
|
|
|
1 5 2 1 0.0000000000 0.0000000000
|
|
1 5 2 2 0.0000000000 0.0000000000
|
|
1 5 2 3 0.0000000000 0.0000000000
|
|
|
|
2 5 1 1 0.0000000000 0.0000000000
|
|
2 5 1 2 0.0000000000 0.0000000000
|
|
2 5 1 3 0.0000000000 0.0000000000
|
|
|
|
3 5 1 1 0.0000000000 0.0000000000
|
|
3 5 2 1 0.0000000000 0.0000000000
|
|
3 5 1 2 0.0000000000 0.0000000000
|
|
3 5 2 2 0.0000000000 0.0000000000
|
|
3 5 1 3 0.0000000000 0.0000000000
|
|
3 5 2 3 0.0000000000 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 3 1 0.0000000000 0.0000000000
|
|
1 1 3 2 0.0000000000 0.0000000000
|
|
1 1 3 3 0.0000000000 0.0000000000
|
|
|
|
2 1 3 1 -0.0000000000 0.0000000000
|
|
2 1 3 2 0.0000000000 -0.0000000000
|
|
2 1 3 3 0.0000000000 -0.0000000000
|
|
|
|
3 1 1 1 0.0000000000 0.0000000000
|
|
3 1 2 1 -0.0000000000 0.0000000000
|
|
3 1 1 2 -0.0000000000 0.0000000000
|
|
3 1 2 2 0.0000000000 -0.0000000000
|
|
3 1 3 2 -0.0259598198 -0.0000000000
|
|
3 1 1 3 -0.0000000000 0.0000000000
|
|
3 1 2 3 0.0000000000 -0.0000000000
|
|
3 1 3 3 -0.0259598198 0.0000000000
|
|
|
|
1 2 3 1 -0.0000000000 -0.0000000000
|
|
1 2 3 2 0.0000000000 0.0000000000
|
|
1 2 3 3 0.0000000000 -0.0000000000
|
|
|
|
2 2 3 1 0.0000000000 0.0000000000
|
|
2 2 3 2 -0.0000000000 0.0000000000
|
|
2 2 3 3 0.0000000000 -0.0000000000
|
|
|
|
3 2 1 1 0.0000000000 -0.0000000000
|
|
3 2 2 1 0.0000000000 0.0000000000
|
|
3 2 3 1 -0.0259598198 0.0000000000
|
|
3 2 1 2 0.0000000000 0.0000000000
|
|
3 2 2 2 -0.0000000000 0.0000000000
|
|
3 2 3 2 0.0724754541 0.0000000000
|
|
3 2 1 3 0.0000000000 -0.0000000000
|
|
3 2 2 3 0.0000000000 -0.0000000000
|
|
3 2 3 3 -0.0465156025 -0.0000000000
|
|
|
|
1 3 3 1 -0.0000000000 -0.0000000000
|
|
1 3 3 2 0.0000000000 0.0000000000
|
|
1 3 3 3 0.0000000000 0.0000000000
|
|
|
|
2 3 3 1 0.0000000000 0.0000000000
|
|
2 3 3 2 0.0000000000 0.0000000000
|
|
2 3 3 3 -0.0000000000 0.0000000000
|
|
|
|
3 3 1 1 0.0000000000 -0.0000000000
|
|
3 3 2 1 0.0000000000 0.0000000000
|
|
3 3 3 1 -0.0259598198 -0.0000000000
|
|
3 3 1 2 0.0000000000 0.0000000000
|
|
3 3 2 2 0.0000000000 0.0000000000
|
|
3 3 3 2 -0.0465156025 0.0000000000
|
|
3 3 1 3 0.0000000000 0.0000000000
|
|
3 3 2 3 -0.0000000000 0.0000000000
|
|
3 3 3 3 0.0724754541 0.0000000000
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.000000E+00 0.000000E+00 7.265035E-04 1.555406E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
- 0.000000E+00 0.000000E+00 1.594491E+02 3.413721E+02
|
|
chkph3 : WARNING -
|
|
Dynamical matrix incomplete, phonon frequencies may be wrong, see the log file for more explanations.
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 5.5810000000E+00 5.5810000000E+00 1.3180000000E+01 Bohr
|
|
amu 2.43050000E+01 2.69815390E+01
|
|
asr 0
|
|
chneut 0
|
|
ecut 5.00000000E+00 Hartree
|
|
etotal1 -5.9658831413E+00
|
|
etotal3 1.2589863739E+01
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -3.2969553371E-03
|
|
-0.0000000000E+00 -0.0000000000E+00 3.2969553371E-03
|
|
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
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 0
|
|
getwfk1 0
|
|
getwfk2 -1
|
|
getwfk3 -1
|
|
iscf1 7
|
|
iscf2 -2
|
|
iscf3 7
|
|
jdtset 1 2 3
|
|
kpt1 0.00000000E+00 0.00000000E+00 1.25000000E-01
|
|
1.66666667E-01 0.00000000E+00 1.25000000E-01
|
|
3.33333333E-01 0.00000000E+00 1.25000000E-01
|
|
5.00000000E-01 0.00000000E+00 1.25000000E-01
|
|
-3.33333333E-01 0.00000000E+00 1.25000000E-01
|
|
-1.66666667E-01 0.00000000E+00 1.25000000E-01
|
|
1.66666667E-01 1.66666667E-01 1.25000000E-01
|
|
3.33333333E-01 1.66666667E-01 1.25000000E-01
|
|
5.00000000E-01 1.66666667E-01 1.25000000E-01
|
|
3.33333333E-01 3.33333333E-01 1.25000000E-01
|
|
0.00000000E+00 0.00000000E+00 3.75000000E-01
|
|
1.66666667E-01 0.00000000E+00 3.75000000E-01
|
|
3.33333333E-01 0.00000000E+00 3.75000000E-01
|
|
5.00000000E-01 0.00000000E+00 3.75000000E-01
|
|
-3.33333333E-01 0.00000000E+00 3.75000000E-01
|
|
-1.66666667E-01 0.00000000E+00 3.75000000E-01
|
|
1.66666667E-01 1.66666667E-01 3.75000000E-01
|
|
3.33333333E-01 1.66666667E-01 3.75000000E-01
|
|
5.00000000E-01 1.66666667E-01 3.75000000E-01
|
|
3.33333333E-01 3.33333333E-01 3.75000000E-01
|
|
kpt2 0.00000000E+00 0.00000000E+00 1.25000000E-01
|
|
1.66666667E-01 0.00000000E+00 1.25000000E-01
|
|
3.33333333E-01 0.00000000E+00 1.25000000E-01
|
|
5.00000000E-01 0.00000000E+00 1.25000000E-01
|
|
-3.33333333E-01 0.00000000E+00 1.25000000E-01
|
|
-1.66666667E-01 0.00000000E+00 1.25000000E-01
|
|
1.66666667E-01 1.66666667E-01 1.25000000E-01
|
|
3.33333333E-01 1.66666667E-01 1.25000000E-01
|
|
5.00000000E-01 1.66666667E-01 1.25000000E-01
|
|
3.33333333E-01 3.33333333E-01 1.25000000E-01
|
|
0.00000000E+00 0.00000000E+00 3.75000000E-01
|
|
1.66666667E-01 0.00000000E+00 3.75000000E-01
|
|
3.33333333E-01 0.00000000E+00 3.75000000E-01
|
|
5.00000000E-01 0.00000000E+00 3.75000000E-01
|
|
-3.33333333E-01 0.00000000E+00 3.75000000E-01
|
|
-1.66666667E-01 0.00000000E+00 3.75000000E-01
|
|
1.66666667E-01 1.66666667E-01 3.75000000E-01
|
|
3.33333333E-01 1.66666667E-01 3.75000000E-01
|
|
5.00000000E-01 1.66666667E-01 3.75000000E-01
|
|
3.33333333E-01 3.33333333E-01 3.75000000E-01
|
|
kpt3 0.00000000E+00 0.00000000E+00 1.25000000E-01
|
|
1.66666667E-01 0.00000000E+00 1.25000000E-01
|
|
3.33333333E-01 0.00000000E+00 1.25000000E-01
|
|
5.00000000E-01 0.00000000E+00 1.25000000E-01
|
|
-3.33333333E-01 0.00000000E+00 1.25000000E-01
|
|
-1.66666667E-01 0.00000000E+00 1.25000000E-01
|
|
0.00000000E+00 1.66666667E-01 1.25000000E-01
|
|
1.66666667E-01 1.66666667E-01 1.25000000E-01
|
|
3.33333333E-01 1.66666667E-01 1.25000000E-01
|
|
5.00000000E-01 1.66666667E-01 1.25000000E-01
|
|
-3.33333333E-01 1.66666667E-01 1.25000000E-01
|
|
-1.66666667E-01 1.66666667E-01 1.25000000E-01
|
|
0.00000000E+00 3.33333333E-01 1.25000000E-01
|
|
1.66666667E-01 3.33333333E-01 1.25000000E-01
|
|
3.33333333E-01 3.33333333E-01 1.25000000E-01
|
|
5.00000000E-01 3.33333333E-01 1.25000000E-01
|
|
-3.33333333E-01 3.33333333E-01 1.25000000E-01
|
|
-1.66666667E-01 3.33333333E-01 1.25000000E-01
|
|
0.00000000E+00 5.00000000E-01 1.25000000E-01
|
|
1.66666667E-01 5.00000000E-01 1.25000000E-01
|
|
3.33333333E-01 5.00000000E-01 1.25000000E-01
|
|
5.00000000E-01 5.00000000E-01 1.25000000E-01
|
|
-3.33333333E-01 5.00000000E-01 1.25000000E-01
|
|
-1.66666667E-01 5.00000000E-01 1.25000000E-01
|
|
0.00000000E+00 -3.33333333E-01 1.25000000E-01
|
|
1.66666667E-01 -3.33333333E-01 1.25000000E-01
|
|
3.33333333E-01 -3.33333333E-01 1.25000000E-01
|
|
5.00000000E-01 -3.33333333E-01 1.25000000E-01
|
|
-3.33333333E-01 -3.33333333E-01 1.25000000E-01
|
|
-1.66666667E-01 -3.33333333E-01 1.25000000E-01
|
|
0.00000000E+00 -1.66666667E-01 1.25000000E-01
|
|
1.66666667E-01 -1.66666667E-01 1.25000000E-01
|
|
3.33333333E-01 -1.66666667E-01 1.25000000E-01
|
|
5.00000000E-01 -1.66666667E-01 1.25000000E-01
|
|
-3.33333333E-01 -1.66666667E-01 1.25000000E-01
|
|
-1.66666667E-01 -1.66666667E-01 1.25000000E-01
|
|
0.00000000E+00 0.00000000E+00 3.75000000E-01
|
|
1.66666667E-01 0.00000000E+00 3.75000000E-01
|
|
3.33333333E-01 0.00000000E+00 3.75000000E-01
|
|
5.00000000E-01 0.00000000E+00 3.75000000E-01
|
|
-3.33333333E-01 0.00000000E+00 3.75000000E-01
|
|
-1.66666667E-01 0.00000000E+00 3.75000000E-01
|
|
0.00000000E+00 1.66666667E-01 3.75000000E-01
|
|
1.66666667E-01 1.66666667E-01 3.75000000E-01
|
|
3.33333333E-01 1.66666667E-01 3.75000000E-01
|
|
5.00000000E-01 1.66666667E-01 3.75000000E-01
|
|
-3.33333333E-01 1.66666667E-01 3.75000000E-01
|
|
-1.66666667E-01 1.66666667E-01 3.75000000E-01
|
|
0.00000000E+00 3.33333333E-01 3.75000000E-01
|
|
1.66666667E-01 3.33333333E-01 3.75000000E-01
|
|
outvar_i_n : Printing only first 50 k-points.
|
|
kptopt1 1
|
|
kptopt2 1
|
|
kptopt3 2
|
|
kptrlatt 6 0 0 0 6 0 0 0 4
|
|
kptrlen 3.34860000E+01
|
|
P mkmem1 20
|
|
P mkmem2 20
|
|
P mkmem3 72
|
|
P mkqmem1 20
|
|
P mkqmem2 20
|
|
P mkqmem3 72
|
|
P mk1mem1 20
|
|
P mk1mem2 20
|
|
P mk1mem3 72
|
|
natom 3
|
|
nband1 8
|
|
nband2 8
|
|
nband3 8
|
|
nbdbuf1 0
|
|
nbdbuf2 2
|
|
nbdbuf3 2
|
|
ndtset 3
|
|
ngfft 12 12 30
|
|
nkpt1 20
|
|
nkpt2 20
|
|
nkpt3 72
|
|
nqpt1 0
|
|
nqpt2 0
|
|
nqpt3 1
|
|
nstep 50
|
|
nsym 12
|
|
ntypat 2
|
|
occ1 2.000000 2.000000 2.000000 0.000673 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000001 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.997135 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 1.999045 0.063616
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.998254 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000001 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.001291 0.000001
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.024266 0.000001
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.989250 1.989250 1.859235
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.999999 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.979501 0.002830 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000015 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.998402 0.000915 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.999999 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.500795 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.999633 0.001886 0.000001
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.984593 1.188582 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.999998 1.999998 1.999215
|
|
0.000000 0.000000
|
|
occ3 2.000000 2.000000 2.000000 0.000673 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000001 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.997135 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 1.999045 0.063616
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.998254 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000001 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000001 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.001291 0.000001
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.024266 0.000001
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000001 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.998254 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.024266 0.000001
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.989250 1.989250 1.859235
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.001291 0.000001
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.997135 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 1.999045 0.063616
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.001291 0.000001
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.024266 0.000001
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 1.999045 0.063616
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.001291 0.000001
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.024266 0.000001
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.997135 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.998254 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.024266 0.000001
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.989250 1.989250 1.859235
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.001291 0.000001
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000001 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000001 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.001291 0.000001
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.024266 0.000001
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.999999 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.979501 0.002830 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000015 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.998402 0.000915 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.999999 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.999999 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.500795 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.999633 0.001886 0.000001
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.984593 1.188582 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.500795 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.999999 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.998402 0.000915 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 1.984593 1.188582 0.000000
|
|
0.000000 0.000000
|
|
prtocc : prtvol=0, do not print more k-points.
|
|
occopt 3
|
|
optdriver1 0
|
|
optdriver2 0
|
|
optdriver3 1
|
|
prtpot1 0
|
|
prtpot2 0
|
|
prtpot3 1
|
|
rfatpol 2 2
|
|
rfdir 0 0 1
|
|
rfphon1 0
|
|
rfphon2 0
|
|
rfphon3 1
|
|
rprim 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
|
|
6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
|
|
shiftk 0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
spgroup 164
|
|
strten1 3.3546653087E-06 3.3546653087E-06 -9.6667010906E-07
|
|
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
|
|
-1 0 0 1 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
|
|
0 1 0 -1 -1 0 0 0 1 0 -1 0 1 1 0 0 0 -1
|
|
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
|
|
-1 -1 0 1 0 0 0 0 1 1 1 0 -1 0 0 0 0 -1
|
|
1 1 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
|
|
tolvrs1 1.00000000E-10
|
|
tolvrs2 0.00000000E+00
|
|
tolvrs3 1.00000000E-08
|
|
tolwfr1 0.00000000E+00
|
|
tolwfr2 1.00000000E-10
|
|
tolwfr3 0.00000000E+00
|
|
tsmear 3.00000000E-03 Hartree
|
|
typat 1 2 2
|
|
wtk1 0.01389 0.04167 0.04167 0.04167 0.04167 0.04167
|
|
0.08333 0.08333 0.08333 0.02778 0.01389 0.04167
|
|
0.04167 0.04167 0.04167 0.04167 0.08333 0.08333
|
|
0.08333 0.02778
|
|
wtk2 0.01389 0.04167 0.04167 0.04167 0.04167 0.04167
|
|
0.08333 0.08333 0.08333 0.02778 0.01389 0.04167
|
|
0.04167 0.04167 0.04167 0.04167 0.08333 0.08333
|
|
0.08333 0.02778
|
|
wtk3 0.01389 0.01389 0.01389 0.01389 0.01389 0.01389
|
|
0.01389 0.01389 0.01389 0.01389 0.01389 0.01389
|
|
0.01389 0.01389 0.01389 0.01389 0.01389 0.01389
|
|
0.01389 0.01389 0.01389 0.01389 0.01389 0.01389
|
|
0.01389 0.01389 0.01389 0.01389 0.01389 0.01389
|
|
0.01389 0.01389 0.01389 0.01389 0.01389 0.01389
|
|
0.01389 0.01389 0.01389 0.01389 0.01389 0.01389
|
|
0.01389 0.01389 0.01389 0.01389 0.01389 0.01389
|
|
0.01389 0.01389
|
|
outvars : Printing only first 50 k-points.
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
6.0113559549E-16 1.7051104900E+00 2.3943649406E+00
|
|
1.4766690006E+00 8.5255524498E-01 -2.3943649406E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.1359816442E-15 3.2221918523E+00 4.5246940000E+00
|
|
2.7905000000E+00 1.6110959262E+00 -4.5246940000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
3.3333333333E-01 6.6666666667E-01 3.4330000000E-01
|
|
6.6666666667E-01 3.3333333333E-01 -3.4330000000E-01
|
|
znucl 12.00000 13.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- 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= 2.7 wall= 3.8
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 14 WARNINGs and 4 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 2.7 wall= 3.8
|