mirror of https://github.com/abinit/abinit.git
70 lines
2.6 KiB
Plaintext
70 lines
2.6 KiB
Plaintext
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.Version 10.1.4.5 of MRGDDB, 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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MRGDDB 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 : Sat 14 Sep 2024.
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- ( at 06h52 )
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Give name for output derivative database :
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t160o.ddb.nc
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Give short description of the derivative database :
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BaTiO3 DDB file converted from text to netcdf
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Give number of input ddbs
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1
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Give name for derivative database number 1 :
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BTO.DDB
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merge_ddb: Reading all headers.
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Opening DDB file: BTO.DDB
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Opening DDB file: BTO.DDB
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read the input derivative database number 1
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Opening DDB file: BTO.DDB
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compare the current and input DDB information
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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)= 7.4964981 0.0000000 0.0000000 G(1)= 0.1333956 0.0000000 0.0000000
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R(2)= 0.0000000 7.4964981 0.0000000 G(2)= 0.0000000 0.1333956 0.0000000
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R(3)= 0.0000000 0.0000000 7.4964981 G(3)= 0.0000000 0.0000000 0.1333956
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Unit cell volume ucvol= 4.2128434E+02 bohr^3
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Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+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 Ba
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2) 0.5000000 0.5000000 0.5000000 Ti
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3) 0.5000000 0.5000000 0.0000000 O
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4) 0.0000000 0.5000000 0.5000000 O
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5) 0.5000000 0.0000000 0.5000000 O
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DDB file with 12 blocks has been read.
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add block # 1 from file BTO.DDB
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add block # 2 from file BTO.DDB
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add block # 3 from file BTO.DDB
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add block # 4 from file BTO.DDB
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add block # 5 from file BTO.DDB
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add block # 6 from file BTO.DDB
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add block # 7 from file BTO.DDB
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add block # 8 from file BTO.DDB
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add block # 9 from file BTO.DDB
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add block # 10 from file BTO.DDB
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add block # 11 from file BTO.DDB
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add block # 12 from file BTO.DDB
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Final DDB has 12 blocks.
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- Creating HDf5 file with MPI-IO support: t160o.ddb.nc
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-
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- Proc. 0 individual time (sec): cpu= 0.0 wall= 0.0
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+mrgddb : the run completed successfully
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