mirror of https://github.com/abinit/abinit.git
1329 lines
73 KiB
Plaintext
1329 lines
73 KiB
Plaintext
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.Version 10.1.4.5 of ABINIT, released Sep 2024.
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.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ABINIT comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Fri 13 Sep 2024.
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- ( at 19h06 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/tutorial_tbs_1-tbs_2-tbs_3-tbs_4/tbs_1.abi
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- output file -> tbs_1.abo
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- root for input files -> tbs_1i
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- root for output files -> tbs_1o
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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 = 6
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lnmax = 6 mgfft = 24 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 5 mffmem = 1 mkmem = 8
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mpw = 544 nfft = 13824 nkpt = 8
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================================================================================
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P This job should need less than 5.478 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.334 Mbytes ; DEN or POT disk file : 0.107 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 = 6
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lnmax = 6 mgfft = 24 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 105 mffmem = 1 mkmem = 8
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mpw = 544 nfft = 13824 nkpt = 8
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================================================================================
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P This job should need less than 10.821 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 6.975 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
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================================================================================
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DATASET 3 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 3.
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intxc = 0 ionmov = 0 iscf = -2 lmnmax = 6
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lnmax = 6 mgfft = 24 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 15 mffmem = 1 mkmem = 64
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mpw = 535 nfft = 13824 nkpt = 64
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================================================================================
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P This job should need less than 11.782 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 7.839 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
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================================================================================
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DATASET 4 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 4.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
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lnmax = 6 mgfft = 24 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 100 mffmem = 1 mkmem = 8
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mpw = 544 nfft = 13824 nkpt = 8
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================================================================================
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P This job should need less than 12.146 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 6.643 Mbytes ; DEN or POT disk file : 0.107 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 1.0217000000E+01 1.0217000000E+01 1.0217000000E+01 Bohr
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amu 2.80855000E+01
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chksymbreak1 1
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chksymbreak2 1
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chksymbreak3 0
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chksymbreak4 1
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diemac 1.20000000E+01
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ecut 1.20000000E+01 Hartree
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ecuteps1 0.00000000E+00 Hartree
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ecuteps2 0.00000000E+00 Hartree
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ecuteps3 0.00000000E+00 Hartree
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ecuteps4 6.00000000E+00 Hartree
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ecutwfn1 0.00000000E+00 Hartree
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ecutwfn2 0.00000000E+00 Hartree
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ecutwfn3 0.00000000E+00 Hartree
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ecutwfn4 1.20000000E+01 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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getden4 0
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getwfk1 0
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getwfk2 0
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getwfk3 0
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getwfk4 2
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iscf1 7
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iscf2 -2
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iscf3 -2
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iscf4 7
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istwfk1 1 0 1 0 0 0 1 0
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istwfk2 1 0 1 0 0 0 1 0
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istwfk4 1 0 1 0 0 0 1 0
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outvar_i_n : Printing only first 50 k-points.
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ixc -1012
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jdtset 1 2 3 4
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kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 2.50000000E-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 0.00000000E+00
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5.00000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 5.00000000E-01 2.50000000E-01
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kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 2.50000000E-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 0.00000000E+00
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5.00000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 5.00000000E-01 2.50000000E-01
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kpt3 2.75000000E-02 5.25000000E-02 7.75000000E-02
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2.77500000E-01 5.25000000E-02 7.75000000E-02
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-4.72500000E-01 5.25000000E-02 7.75000000E-02
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-2.22500000E-01 5.25000000E-02 7.75000000E-02
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2.75000000E-02 3.02500000E-01 7.75000000E-02
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2.77500000E-01 3.02500000E-01 7.75000000E-02
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-4.72500000E-01 3.02500000E-01 7.75000000E-02
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-2.22500000E-01 3.02500000E-01 7.75000000E-02
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2.75000000E-02 -4.47500000E-01 7.75000000E-02
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2.77500000E-01 -4.47500000E-01 7.75000000E-02
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-4.72500000E-01 -4.47500000E-01 7.75000000E-02
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-2.22500000E-01 -4.47500000E-01 7.75000000E-02
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2.75000000E-02 -1.97500000E-01 7.75000000E-02
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2.77500000E-01 -1.97500000E-01 7.75000000E-02
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-4.72500000E-01 -1.97500000E-01 7.75000000E-02
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-2.22500000E-01 -1.97500000E-01 7.75000000E-02
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2.75000000E-02 5.25000000E-02 3.27500000E-01
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2.77500000E-01 5.25000000E-02 3.27500000E-01
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-4.72500000E-01 5.25000000E-02 3.27500000E-01
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-2.22500000E-01 5.25000000E-02 3.27500000E-01
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2.75000000E-02 3.02500000E-01 3.27500000E-01
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2.77500000E-01 3.02500000E-01 3.27500000E-01
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-4.72500000E-01 3.02500000E-01 3.27500000E-01
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-2.22500000E-01 3.02500000E-01 3.27500000E-01
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2.75000000E-02 -4.47500000E-01 3.27500000E-01
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2.77500000E-01 -4.47500000E-01 3.27500000E-01
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-4.72500000E-01 -4.47500000E-01 3.27500000E-01
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-2.22500000E-01 -4.47500000E-01 3.27500000E-01
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2.75000000E-02 -1.97500000E-01 3.27500000E-01
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2.77500000E-01 -1.97500000E-01 3.27500000E-01
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-4.72500000E-01 -1.97500000E-01 3.27500000E-01
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-2.22500000E-01 -1.97500000E-01 3.27500000E-01
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2.75000000E-02 5.25000000E-02 -4.22500000E-01
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2.77500000E-01 5.25000000E-02 -4.22500000E-01
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-4.72500000E-01 5.25000000E-02 -4.22500000E-01
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-2.22500000E-01 5.25000000E-02 -4.22500000E-01
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2.75000000E-02 3.02500000E-01 -4.22500000E-01
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2.77500000E-01 3.02500000E-01 -4.22500000E-01
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-4.72500000E-01 3.02500000E-01 -4.22500000E-01
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-2.22500000E-01 3.02500000E-01 -4.22500000E-01
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2.75000000E-02 -4.47500000E-01 -4.22500000E-01
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2.77500000E-01 -4.47500000E-01 -4.22500000E-01
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-4.72500000E-01 -4.47500000E-01 -4.22500000E-01
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-2.22500000E-01 -4.47500000E-01 -4.22500000E-01
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2.75000000E-02 -1.97500000E-01 -4.22500000E-01
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2.77500000E-01 -1.97500000E-01 -4.22500000E-01
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-4.72500000E-01 -1.97500000E-01 -4.22500000E-01
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-2.22500000E-01 -1.97500000E-01 -4.22500000E-01
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2.75000000E-02 5.25000000E-02 -1.72500000E-01
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2.77500000E-01 5.25000000E-02 -1.72500000E-01
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kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 2.50000000E-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 0.00000000E+00
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5.00000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 5.00000000E-01 2.50000000E-01
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outvar_i_n : Printing only first 50 k-points.
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kptrlatt 4 0 0 0 4 0 0 0 4
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kptrlen 2.88980399E+01
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P mkmem1 8
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P mkmem2 8
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P mkmem3 64
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P mkmem4 8
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natom 2
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nband1 5
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nband2 105
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nband3 15
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nband4 100
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nbdbuf1 0
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nbdbuf2 5
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nbdbuf3 5
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nbdbuf4 0
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ndtset 4
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nfreqim1 -1
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nfreqim2 -1
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nfreqim3 -1
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nfreqim4 0
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nfreqre1 -1
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nfreqre2 -1
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nfreqre3 -1
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nfreqre4 1
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ngfft 24 24 24
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nkpt1 8
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nkpt2 8
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nkpt3 64
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nkpt4 8
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npweps1 0
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npweps2 0
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npweps3 0
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npweps4 169
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npwwfn1 0
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npwwfn2 0
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npwwfn3 0
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npwwfn4 531
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nstep 50
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nsym 48
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ntypat 1
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occ1 2.000000 2.000000 2.000000 2.000000 0.000000
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occ4 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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optdriver1 0
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optdriver2 0
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optdriver3 0
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optdriver4 3
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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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shiftk1 0.00000000E+00 0.00000000E+00 0.00000000E+00
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shiftk2 0.00000000E+00 0.00000000E+00 0.00000000E+00
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shiftk3 1.10000000E-01 2.10000000E-01 3.10000000E-01
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shiftk4 0.00000000E+00 0.00000000E+00 0.00000000E+00
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spgroup 227
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symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
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-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
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0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
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-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
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0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
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1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
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-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
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0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
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1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
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0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
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1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
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0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
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-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
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1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
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0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
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-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
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0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
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1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
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0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
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-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
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tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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tolvrs1 1.00000000E-08
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tolvrs2 0.00000000E+00
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tolvrs3 0.00000000E+00
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tolvrs4 0.00000000E+00
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tolwfr1 0.00000000E+00
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tolwfr2 1.00000000E-08
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tolwfr3 1.00000000E-08
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tolwfr4 0.00000000E+00
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typat 1 1
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wtk1 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
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0.04688 0.09375
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wtk2 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
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0.04688 0.09375
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wtk3 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563
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wtk4 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
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0.04688 0.09375
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|
outvars : Printing only first 50 k-points.
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3516508850E+00 1.3516508850E+00 1.3516508850E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5542500000E+00 2.5542500000E+00 2.5542500000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
znucl 14.00000
|
|
|
|
================================================================================
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 1.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 2.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 3.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 4.
|
|
|
|
================================================================================
|
|
== DATASET 1 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 1, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 544, }
|
|
cutoff_energies: {ecut: 12.0, 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: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 24 24 24
|
|
ecut(hartree)= 12.000 => boxcut(ratio)= 2.13033
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Si.psp8
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Si.psp8
|
|
- Si ONCVPSP-3.3.0 r_core= 1.60303 1.72197 1.91712
|
|
- 14.00000 4.00000 171102 znucl, zion, pspdat
|
|
8 -1012 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
|
|
nproj 2 2 2
|
|
extension_switch 1
|
|
pspatm : epsatm= 6.67004110
|
|
--- l ekb(1:nproj) -->
|
|
0 5.565958 0.856966
|
|
1 2.726111 0.629828
|
|
2 -2.124804 -0.444604
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
1.06720658E+02 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 528.484 528.463
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.5133890666775 -8.513E+00 5.679E-03 6.794E+00
|
|
ETOT 2 -8.5177493407095 -4.360E-03 1.729E-05 1.178E-01
|
|
ETOT 3 -8.5177859893144 -3.665E-05 1.212E-05 2.406E-03
|
|
ETOT 4 -8.5177864516073 -4.623E-07 1.818E-07 6.874E-06
|
|
ETOT 5 -8.5177864526158 -1.009E-09 1.045E-07 6.247E-09
|
|
|
|
At SCF step 5 vres2 = 6.25E-09 < tolvrs= 1.00E-08 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 4.18004117E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 4.18004117E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.18004117E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -1.009E-09, res2: 6.247E-09, residm: 1.045E-07, diffor: null, }
|
|
etotal : -8.51778645E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.78602923E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 4.18004117E-06, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 4.18004117E-06, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 4.18004117E-06, ]
|
|
pressure_GPa: -1.2298E-01
|
|
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 density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.81295542
|
|
2 2.00000 1.81295542
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 45.947E-10; max= 10.450E-08
|
|
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 1.35165088504101 1.35165088504101 1.35165088504101
|
|
|
|
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= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file tbs_1o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.17860 Average Vxc (hartree)= -0.34834
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 5, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.26484 0.17860 0.17860 0.17860 0.27132
|
|
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 : 3.11706119080597E+00
|
|
hartree : 5.53635400198704E-01
|
|
xc : -3.11126174169905E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 4.00256417160527E-01
|
|
local_psp : -2.35468047748156E+00
|
|
non_local_psp : 1.31302234401857E+00
|
|
total_energy : -8.51778645261583E+00
|
|
total_energy_eV : -2.31780756799637E+02
|
|
band_energy : -6.96254880287862E-02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 4.18004117E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 4.18004117E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.18004117E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.2298E-01 GPa]
|
|
- sigma(1 1)= 1.22981036E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.22981036E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.22981036E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 105, nsppol: 1, nspinor: 1, nspden: 1, mpw: 544, }
|
|
cutoff_energies: {ecut: 12.0, 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 : getden/=0, take file _DEN from output of DATASET 1.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 24 24 24
|
|
ecut(hartree)= 12.000 => boxcut(ratio)= 2.13033
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
================================================================================
|
|
prteigrs : about to open file tbs_1o_DS2_EIG
|
|
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
3.58E-09 7.79E-10 1.68E-09 5.03E-09 9.03E-10 1.49E-09 2.84E-09 2.81E-10
|
|
3.13E-09 2.60E-09 8.52E-09 6.46E-10 1.02E-09 2.30E-09 4.14E-09 1.09E-09
|
|
2.71E-09 3.53E-09 1.76E-09 8.33E-09 9.04E-10 2.66E-09 6.90E-09 6.78E-10
|
|
2.69E-09 6.63E-09 1.15E-09 2.12E-09 3.66E-09 1.53E-09 7.16E-09 9.04E-10
|
|
1.25E-09 2.08E-09 6.77E-10 1.24E-09 2.46E-09 6.86E-10 2.84E-09 4.06E-09
|
|
1.93E-09 8.24E-10 1.03E-09 2.09E-09 1.01E-09 2.24E-09 3.04E-09 5.03E-10
|
|
7.74E-10 2.76E-09 9.25E-09 1.01E-09 5.18E-09 7.79E-09 5.91E-10 3.58E-09
|
|
6.91E-09 5.39E-09 3.32E-09 2.19E-09 3.70E-09 7.12E-10 2.28E-09 5.09E-09
|
|
2.20E-09 6.15E-09 3.92E-10 1.07E-09 5.09E-09 3.29E-09 3.38E-09 5.66E-09
|
|
1.15E-09 2.75E-09 5.46E-09 9.65E-09 3.60E-09 3.16E-09 1.74E-09 2.76E-09
|
|
7.06E-09 1.21E-09 5.34E-09 9.91E-09 3.45E-09 3.67E-09 7.96E-09 3.27E-09
|
|
7.64E-09 5.98E-09 3.47E-09 4.21E-09 6.15E-09 3.52E-09 4.62E-09 4.32E-09
|
|
5.16E-09 3.29E-09 5.08E-09 7.28E-09 1.20E-08 4.36E-08 2.75E-07 1.77E-04
|
|
4.98E-05
|
|
-2.6484E-01 1.7860E-01 1.7860E-01 1.7860E-01 2.7132E-01 2.7132E-01
|
|
2.7132E-01 3.0053E-01 4.6167E-01 4.6415E-01 4.6415E-01 5.8816E-01
|
|
5.8816E-01 5.8816E-01 7.3466E-01 1.0249E+00 1.0249E+00 1.0249E+00
|
|
1.0684E+00 1.0684E+00 1.1237E+00 1.1237E+00 1.1237E+00 1.2682E+00
|
|
1.2682E+00 1.2682E+00 1.4530E+00 1.4530E+00 1.4530E+00 1.5923E+00
|
|
1.5923E+00 1.5924E+00 1.6729E+00 1.6729E+00 1.7375E+00 1.7375E+00
|
|
1.7375E+00 1.8128E+00 1.8128E+00 1.8128E+00 1.8453E+00 1.8491E+00
|
|
1.8491E+00 1.8491E+00 1.8528E+00 1.8528E+00 1.8528E+00 1.8982E+00
|
|
1.8982E+00 1.8982E+00 2.0476E+00 2.0808E+00 2.0808E+00 2.0808E+00
|
|
2.0893E+00 2.0893E+00 2.0893E+00 2.2841E+00 2.3332E+00 2.6109E+00
|
|
2.6109E+00 2.7603E+00 2.7603E+00 2.7603E+00 2.7871E+00 2.7871E+00
|
|
2.8050E+00 2.8050E+00 2.8050E+00 2.8305E+00 2.8305E+00 2.8305E+00
|
|
2.8769E+00 3.0845E+00 3.0845E+00 3.0845E+00 3.2380E+00 3.2380E+00
|
|
3.2802E+00 3.2802E+00 3.2802E+00 3.3209E+00 3.3209E+00 3.3209E+00
|
|
3.3659E+00 3.3659E+00 3.3659E+00 3.3790E+00 3.3790E+00 3.3957E+00
|
|
3.4508E+00 3.4508E+00 3.4508E+00 3.5259E+00 3.5259E+00 3.5259E+00
|
|
3.5700E+00 3.5700E+00 3.5700E+00 3.5999E+00 3.5999E+00 3.5999E+00
|
|
3.6228E+00 3.6451E+00 3.6454E+00
|
|
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, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.975E-09, diffor: 0.000E+00, }
|
|
etotal : -8.51778645E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.78602923E-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 density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.81295542
|
|
2 2.00000 1.81295542
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 35.612E-10; max= 99.746E-10
|
|
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 1.35165088504101 1.35165088504101 1.35165088504101
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file tbs_1o_DS2_EIG
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband=105, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.26484 0.17860 0.17860 0.17860 0.27132 0.27132 0.27132 0.30053
|
|
0.46167 0.46415 0.46415 0.58816 0.58816 0.58816 0.73466 1.02492
|
|
1.02492 1.02492 1.06843 1.06843 1.12369 1.12369 1.12369 1.26816
|
|
1.26816 1.26816 1.45297 1.45297 1.45297 1.59232 1.59232 1.59241
|
|
1.67290 1.67290 1.73754 1.73754 1.73754 1.81284 1.81284 1.81284
|
|
1.84527 1.84910 1.84910 1.84910 1.85284 1.85284 1.85284 1.89819
|
|
1.89819 1.89819 2.04757 2.08076 2.08076 2.08076 2.08929 2.08929
|
|
2.08929 2.28410 2.33322 2.61090 2.61090 2.76030 2.76030 2.76030
|
|
2.78714 2.78714 2.80499 2.80499 2.80499 2.83055 2.83055 2.83055
|
|
2.87692 3.08452 3.08452 3.08452 3.23802 3.23802 3.28017 3.28017
|
|
3.28017 3.32086 3.32086 3.32086 3.36589 3.36589 3.36589 3.37897
|
|
3.37897 3.39574 3.45084 3.45084 3.45084 3.52589 3.52589 3.52589
|
|
3.56998 3.56998 3.56998 3.59988 3.59988 3.59988 3.62282 3.64510
|
|
3.64535
|
|
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: 64, mband: 15, nsppol: 1, nspinor: 1, nspden: 1, mpw: 535, }
|
|
cutoff_energies: {ecut: 12.0, 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 : getden/=0, take file _DEN from output of DATASET 1.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 24 24 24
|
|
ecut(hartree)= 12.000 => boxcut(ratio)= 2.13033
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
================================================================================
|
|
prteigrs : about to open file tbs_1o_DS3_EIG
|
|
Non-SCF case, kpt 1 ( 0.02750 0.05250 0.07750), residuals and eigenvalues=
|
|
2.10E-09 7.27E-09 9.37E-09 3.61E-09 1.05E-09 5.00E-09 2.55E-09 4.67E-09
|
|
3.25E-09 7.96E-09 3.51E-09 2.93E-09 9.95E-09 2.54E-09 3.36E-08
|
|
-2.6269E-01 1.6034E-01 1.6967E-01 1.7573E-01 2.6947E-01 2.7927E-01
|
|
2.7984E-01 3.1522E-01 4.5027E-01 4.6355E-01 4.7129E-01 5.8659E-01
|
|
5.9203E-01 6.0530E-01 7.5032E-01
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 3, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.992E-09, diffor: 0.000E+00, }
|
|
etotal : -8.51778645E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.78602923E-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 density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.81295542
|
|
2 2.00000 1.81295542
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 45.427E-10; max= 99.922E-10
|
|
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 1.35165088504101 1.35165088504101 1.35165088504101
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file tbs_1o_DS3_EIG
|
|
Eigenvalues (hartree) for nkpt= 64 k points:
|
|
kpt# 1, nband= 15, wtk= 0.01563, kpt= 0.0275 0.0525 0.0775 (reduced coord)
|
|
-0.26269 0.16034 0.16967 0.17573 0.26947 0.27927 0.27984 0.31522
|
|
0.45027 0.46355 0.47129 0.58659 0.59203 0.60530 0.75032
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 4 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 4, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 100, nsppol: 1, nspinor: 1, nspden: 1, mpw: 544, }
|
|
cutoff_energies: {ecut: 12.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 3, gwcalctyp: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
SCREENING: Calculation of the susceptibility and dielectric matrices
|
|
|
|
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
|
|
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
|
|
.Using double precision arithmetic ; gwpc = 8
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
--------------------------------------------------------------------------------
|
|
|
|
==== K-mesh for the wavefunctions ====
|
|
Number of points in the irreducible wedge : 8
|
|
Reduced coordinates and weights :
|
|
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.01563
|
|
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.12500
|
|
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.06250
|
|
4) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.09375
|
|
5) 5.00000000E-01 2.50000000E-01 0.00000000E+00 0.37500
|
|
6) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.18750
|
|
7) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.04688
|
|
8) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.09375
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 64 points in the full Brillouin Zone.
|
|
|
|
|
|
==== Q-mesh for the screening function ====
|
|
Number of points in the irreducible wedge : 8
|
|
Reduced coordinates and weights :
|
|
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.01563
|
|
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.12500
|
|
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.06250
|
|
4) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.09375
|
|
5) 5.00000000E-01 2.50000000E-01 0.00000000E+00 0.37500
|
|
6) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.18750
|
|
7) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.04688
|
|
8) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.09375
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 64 points in the full Brillouin Zone.
|
|
|
|
|
|
setmesh: FFT mesh size selected = 20x 20x 20
|
|
total number of points = 8000
|
|
|
|
|
|
The inverse dielectric matrix will be calculated on zero frequency only
|
|
please note that the calculated epsilon^-1 cannot be used
|
|
to calculate QP corrections using plasmonpole model 1
|
|
|
|
|
|
- screening: taking advantage of time-reversal symmetry
|
|
- Maximum band index for partially occupied states nbvw = 4
|
|
- Remaining bands to be divided among processors nbcw = 96
|
|
- Number of bands treated by each node ~96
|
|
|
|
Number of electrons calculated from density = 8.0000; Expected = 8.0000
|
|
average of density, n = 0.030004
|
|
r_s = 1.9964
|
|
omega_plasma = 16.7088 [eV]
|
|
|
|
|
|
calculating chi0 at frequencies [eV] :
|
|
1 0.000000E+00 0.000000E+00
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 1 q = ( 0.000000, 0.000000, 0.000000) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
|
|
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
|
|
|
|
2 0.000 -18.959 -0.000 -0.148 -0.000 -0.148 -0.000 -0.148 0.000
|
|
-0.000 0.000 -4.945 0.000 -0.294 -0.000 -0.294 -0.000 -0.294
|
|
|
|
For q-point: 0.000010 0.000020 0.000030
|
|
dielectric constant = 23.5404
|
|
dielectric constant without local fields = 25.8487
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 89.06 [%]
|
|
Heads and wings of the symmetrical epsilon^-1(G,G')
|
|
|
|
Upper and lower wings at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.042 0.004 -0.004 -0.011 0.011 0.011 -0.011 -0.004 0.004
|
|
0.000 0.004 0.004 -0.011 -0.011 0.011 0.011 -0.004 -0.004
|
|
1 2 3 4 5 6 7 8 9
|
|
0.042 0.004 -0.004 -0.011 0.011 0.011 -0.011 -0.004 0.004
|
|
0.000 -0.004 -0.004 0.011 0.011 -0.011 -0.011 0.004 0.004
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 2 q = ( 0.250000, 0.000000, 0.000000) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -8.577 -1.721 2.531 -0.839 -1.912 -0.839 -1.912 -0.839 -1.912
|
|
0.000 -1.721 -2.531 -0.839 1.912 -0.839 1.912 -0.839 1.912
|
|
|
|
2 -1.721 -18.538 0.000 -0.462 -0.000 -0.462 0.000 -0.462 -0.000
|
|
1.721 0.000 -4.260 -0.000 0.028 -0.000 0.028 0.000 0.028
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 91.77 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 3 q = ( 0.500000, 0.000000, 0.000000) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -14.673 -2.299 3.062 -1.962 -2.649 -1.962 -2.649 -1.962 -2.649
|
|
0.000 -2.299 -3.062 -1.962 2.649 -1.962 2.649 -1.962 2.649
|
|
|
|
2 -2.299 -17.023 0.000 0.236 -0.000 0.236 0.000 0.236 -0.000
|
|
2.299 0.000 -3.851 0.000 0.245 -0.000 0.245 0.000 0.245
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 90.83 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 4 q = ( 0.250000, 0.250000, 0.000000) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -10.960 -2.325 -0.076 -0.076 -2.325 -0.076 -2.325 -2.325 -0.076
|
|
0.000 -2.325 0.076 -0.076 2.325 -0.076 2.325 -2.325 0.076
|
|
|
|
2 -2.325 -19.134 0.000 -0.447 -0.000 -0.447 0.000 -0.444 0.000
|
|
2.325 0.000 -3.438 -0.000 0.209 -0.000 0.209 -0.000 -0.357
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 91.52 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 5 q = ( 0.500000, 0.250000, 0.000000) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -16.572 -2.694 0.595 -1.524 -2.979 -1.524 -2.979 -2.610 -1.680
|
|
0.000 -2.694 -0.595 -1.524 2.979 -1.524 2.979 -2.610 1.680
|
|
|
|
2 -2.694 -17.635 -0.000 -0.080 -0.000 -0.080 -0.000 -0.008 0.000
|
|
2.694 0.000 -3.127 0.000 0.361 -0.000 0.361 -0.000 -0.064
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 90.79 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 6 q = (-0.250000, 0.250000, 0.000000) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -14.893 0.444 -2.570 -2.346 -2.346 -2.346 -2.346 -2.570 0.444
|
|
0.000 0.444 2.570 -2.346 2.346 -2.346 2.346 -2.570 -0.444
|
|
|
|
2 0.444 -19.008 0.000 0.711 0.000 0.711 -0.000 -0.134 0.000
|
|
-0.444 0.000 -3.250 -0.000 -0.124 0.000 -0.124 -0.000 -1.676
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 90.97 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 7 q = ( 0.500000, 0.500000, 0.000000) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -18.044 -3.047 -1.256 -1.256 -3.047 -1.256 -3.047 -3.047 -1.256
|
|
0.000 -3.047 1.256 -1.256 3.047 -1.256 3.047 -3.047 1.256
|
|
|
|
2 -3.047 -17.945 -0.000 -0.071 0.000 -0.071 0.000 0.140 0.000
|
|
3.047 0.000 -2.257 -0.000 0.386 0.000 0.386 -0.000 -0.247
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 7 : 90.68 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 8 q = (-0.250000, 0.500000, 0.250000) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -19.568 -1.339 -3.000 -3.028 -2.460 -2.460 -3.028 -3.000 -1.339
|
|
0.000 -1.339 3.000 -3.028 2.460 -2.460 3.028 -3.000 1.339
|
|
|
|
2 -1.339 -19.568 0.000 -0.136 0.000 1.567 -0.000 -0.325 0.000
|
|
1.339 0.000 -2.377 -0.000 -0.000 0.000 0.070 0.000 0.000
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 8 : 90.71 [%]
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 1.0217000000E+01 1.0217000000E+01 1.0217000000E+01 Bohr
|
|
amu 2.80855000E+01
|
|
chksymbreak1 1
|
|
chksymbreak2 1
|
|
chksymbreak3 0
|
|
chksymbreak4 1
|
|
diemac 1.20000000E+01
|
|
ecut 1.20000000E+01 Hartree
|
|
ecuteps1 0.00000000E+00 Hartree
|
|
ecuteps2 0.00000000E+00 Hartree
|
|
ecuteps3 0.00000000E+00 Hartree
|
|
ecuteps4 6.00000000E+00 Hartree
|
|
ecutwfn1 0.00000000E+00 Hartree
|
|
ecutwfn2 0.00000000E+00 Hartree
|
|
ecutwfn3 0.00000000E+00 Hartree
|
|
ecutwfn4 1.20000000E+01 Hartree
|
|
etotal1 -8.5177864526E+00
|
|
etotal4 0.0000000000E+00
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart4 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
|
|
getden4 0
|
|
getwfk1 0
|
|
getwfk2 0
|
|
getwfk3 0
|
|
getwfk4 2
|
|
iscf1 7
|
|
iscf2 -2
|
|
iscf3 -2
|
|
iscf4 7
|
|
istwfk1 1 0 1 0 0 0 1 0
|
|
istwfk2 1 0 1 0 0 0 1 0
|
|
istwfk4 1 0 1 0 0 0 1 0
|
|
outvar_i_n : Printing only first 50 k-points.
|
|
ixc -1012
|
|
jdtset 1 2 3 4
|
|
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
kpt3 2.75000000E-02 5.25000000E-02 7.75000000E-02
|
|
2.77500000E-01 5.25000000E-02 7.75000000E-02
|
|
-4.72500000E-01 5.25000000E-02 7.75000000E-02
|
|
-2.22500000E-01 5.25000000E-02 7.75000000E-02
|
|
2.75000000E-02 3.02500000E-01 7.75000000E-02
|
|
2.77500000E-01 3.02500000E-01 7.75000000E-02
|
|
-4.72500000E-01 3.02500000E-01 7.75000000E-02
|
|
-2.22500000E-01 3.02500000E-01 7.75000000E-02
|
|
2.75000000E-02 -4.47500000E-01 7.75000000E-02
|
|
2.77500000E-01 -4.47500000E-01 7.75000000E-02
|
|
-4.72500000E-01 -4.47500000E-01 7.75000000E-02
|
|
-2.22500000E-01 -4.47500000E-01 7.75000000E-02
|
|
2.75000000E-02 -1.97500000E-01 7.75000000E-02
|
|
2.77500000E-01 -1.97500000E-01 7.75000000E-02
|
|
-4.72500000E-01 -1.97500000E-01 7.75000000E-02
|
|
-2.22500000E-01 -1.97500000E-01 7.75000000E-02
|
|
2.75000000E-02 5.25000000E-02 3.27500000E-01
|
|
2.77500000E-01 5.25000000E-02 3.27500000E-01
|
|
-4.72500000E-01 5.25000000E-02 3.27500000E-01
|
|
-2.22500000E-01 5.25000000E-02 3.27500000E-01
|
|
2.75000000E-02 3.02500000E-01 3.27500000E-01
|
|
2.77500000E-01 3.02500000E-01 3.27500000E-01
|
|
-4.72500000E-01 3.02500000E-01 3.27500000E-01
|
|
-2.22500000E-01 3.02500000E-01 3.27500000E-01
|
|
2.75000000E-02 -4.47500000E-01 3.27500000E-01
|
|
2.77500000E-01 -4.47500000E-01 3.27500000E-01
|
|
-4.72500000E-01 -4.47500000E-01 3.27500000E-01
|
|
-2.22500000E-01 -4.47500000E-01 3.27500000E-01
|
|
2.75000000E-02 -1.97500000E-01 3.27500000E-01
|
|
2.77500000E-01 -1.97500000E-01 3.27500000E-01
|
|
-4.72500000E-01 -1.97500000E-01 3.27500000E-01
|
|
-2.22500000E-01 -1.97500000E-01 3.27500000E-01
|
|
2.75000000E-02 5.25000000E-02 -4.22500000E-01
|
|
2.77500000E-01 5.25000000E-02 -4.22500000E-01
|
|
-4.72500000E-01 5.25000000E-02 -4.22500000E-01
|
|
-2.22500000E-01 5.25000000E-02 -4.22500000E-01
|
|
2.75000000E-02 3.02500000E-01 -4.22500000E-01
|
|
2.77500000E-01 3.02500000E-01 -4.22500000E-01
|
|
-4.72500000E-01 3.02500000E-01 -4.22500000E-01
|
|
-2.22500000E-01 3.02500000E-01 -4.22500000E-01
|
|
2.75000000E-02 -4.47500000E-01 -4.22500000E-01
|
|
2.77500000E-01 -4.47500000E-01 -4.22500000E-01
|
|
-4.72500000E-01 -4.47500000E-01 -4.22500000E-01
|
|
-2.22500000E-01 -4.47500000E-01 -4.22500000E-01
|
|
2.75000000E-02 -1.97500000E-01 -4.22500000E-01
|
|
2.77500000E-01 -1.97500000E-01 -4.22500000E-01
|
|
-4.72500000E-01 -1.97500000E-01 -4.22500000E-01
|
|
-2.22500000E-01 -1.97500000E-01 -4.22500000E-01
|
|
2.75000000E-02 5.25000000E-02 -1.72500000E-01
|
|
2.77500000E-01 5.25000000E-02 -1.72500000E-01
|
|
kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
outvar_i_n : Printing only first 50 k-points.
|
|
kptrlatt 4 0 0 0 4 0 0 0 4
|
|
kptrlen 2.88980399E+01
|
|
P mkmem1 8
|
|
P mkmem2 8
|
|
P mkmem3 64
|
|
P mkmem4 8
|
|
natom 2
|
|
nband1 5
|
|
nband2 105
|
|
nband3 15
|
|
nband4 100
|
|
nbdbuf1 0
|
|
nbdbuf2 5
|
|
nbdbuf3 5
|
|
nbdbuf4 0
|
|
ndtset 4
|
|
nfreqim1 -1
|
|
nfreqim2 -1
|
|
nfreqim3 -1
|
|
nfreqim4 0
|
|
nfreqre1 -1
|
|
nfreqre2 -1
|
|
nfreqre3 -1
|
|
nfreqre4 1
|
|
ngfft 24 24 24
|
|
nkpt1 8
|
|
nkpt2 8
|
|
nkpt3 64
|
|
nkpt4 8
|
|
npweps1 0
|
|
npweps2 0
|
|
npweps3 0
|
|
npweps4 169
|
|
npwwfn1 0
|
|
npwwfn2 0
|
|
npwwfn3 0
|
|
npwwfn4 531
|
|
nstep 50
|
|
nsym 48
|
|
ntypat 1
|
|
occ1 2.000000 2.000000 2.000000 2.000000 0.000000
|
|
occ4 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
optdriver1 0
|
|
optdriver2 0
|
|
optdriver3 0
|
|
optdriver4 3
|
|
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
|
|
shiftk1 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
shiftk2 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
shiftk3 1.10000000E-01 2.10000000E-01 3.10000000E-01
|
|
shiftk4 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
spgroup 227
|
|
strten1 4.1800411709E-06 4.1800411709E-06 4.1800411709E-06
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten4 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-08
|
|
tolvrs2 0.00000000E+00
|
|
tolvrs3 0.00000000E+00
|
|
tolvrs4 0.00000000E+00
|
|
tolwfr1 0.00000000E+00
|
|
tolwfr2 1.00000000E-08
|
|
tolwfr3 1.00000000E-08
|
|
tolwfr4 0.00000000E+00
|
|
typat 1 1
|
|
wtk1 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
|
|
0.04688 0.09375
|
|
wtk2 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
|
|
0.04688 0.09375
|
|
wtk3 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563
|
|
wtk4 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
|
|
0.04688 0.09375
|
|
outvars : Printing only first 50 k-points.
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3516508850E+00 1.3516508850E+00 1.3516508850E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5542500000E+00 2.5542500000E+00 2.5542500000E+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] Libxc: A library of exchange and correlation functionals for density functional theory.
|
|
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
|
|
- Comment: to be cited when LibXC is used (negative value of ixc)
|
|
- Strong suggestion to cite this paper.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
|
|
-
|
|
- [2] The Abinit project: Impact, environment and recent developments.
|
|
- Computer Phys. Comm. 248, 107042 (2020).
|
|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
|
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
|
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
|
|
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
|
|
-
|
|
- [3] Optimized norm-conserving Vanderbilt pseudopotentials.
|
|
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
|
|
- Comment: Some pseudopotential generated using the ONCVPSP code were used.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
|
|
-
|
|
- [4] ABINIT: Overview, and focus on selected capabilities
|
|
- J. Chem. Phys. 152, 124102 (2020).
|
|
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
|
|
- G.Brunin, D.Caliste, M.Cote,
|
|
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
|
|
- A.Martin,
|
|
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
|
|
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
|
|
- Comment: a global overview of ABINIT, with focus on selected capabilities .
|
|
- Note that a version of this paper, that is not formatted for J. Chem. Phys
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
|
|
-
|
|
- [5] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
|
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
|
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
|
- B.Xu, A.Zhou, J.W.Zwanziger.
|
|
- Comment: the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 19.9 wall= 21.4
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 2 WARNINGs and 6 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 19.9 wall= 21.4
|