mirror of https://github.com/abinit/abinit.git
70 lines
2.8 KiB
Plaintext
70 lines
2.8 KiB
Plaintext
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.Version 10.1.4.5 of ANADDB, 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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ANADDB 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 19h10 )
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================================================================================
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-outvars_anaddb: echo values of input variables ----------------------
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Flags :
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polflag 1
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Miscellaneous information :
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asr 1
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chneut 0
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Relaxation at fixed polarization :
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================================================================================
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read the DDB information and perform some checks
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==== Info on the Cryst% object ====
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 0.0000000 5.3082654 5.3082654 G(1)= -0.0941927 0.0941927 0.0941927
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R(2)= 5.3082654 0.0000000 5.3082654 G(2)= 0.0941927 -0.0941927 0.0941927
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R(3)= 5.3082654 5.3082654 0.0000000 G(3)= 0.0941927 0.0941927 -0.0941927
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Unit cell volume ucvol= 2.9914923E+02 bohr^3
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Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
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Time-reversal symmetry is present
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Reduced atomic positions [iatom, xred, symbol]:
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1) 0.0000000 0.0000000 0.0000000 Al
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2) 0.2500000 0.2500000 0.2500000 As
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DDB file with 2 blocks has been read.
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Polarization in cartesian coordinates (a.u.):
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(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
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Electronic berry phase: 0.125283105E-03 0.125283105E-03 0.125283105E-03
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Ionic: -0.266168099E-01 -0.266168099E-01 -0.266168099E-01
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Total: -0.264915268E-01 -0.264915268E-01 -0.264915268E-01
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Polarization in cartesian coordinates (C/m^2):
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(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
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Electronic berry phase: 0.716804297E-02 0.716804296E-02 0.716804296E-02
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Ionic: -0.152287443E+01 -0.152287443E+01 -0.152287443E+01
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Total: -0.151570639E+01 -0.151570639E+01 -0.151570639E+01
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-
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- Proc. 0 individual time (sec): cpu= 0.0 wall= 0.0
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================================================================================
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+Total cpu time 0.023 and wall time 0.023 sec
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anaddb : the run completed succesfully.
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