mirror of https://github.com/abinit/abinit.git
117 lines
4.8 KiB
Plaintext
117 lines
4.8 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 06h51 )
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Give name for output derivative database :
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t63_out_DDB
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Give short description of the derivative database :
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Cu; Very rough 2x2x2 special point grid; low ecut.
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Give number of input ddbs
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4
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Give name for derivative database number 1 :
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t62o_DS3_DDB
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Give name for derivative database number 2 :
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t62o_DS4_DDB
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Give name for derivative database number 3 :
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t62o_DS5_DDB
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Give name for derivative database number 4 :
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t62o_DS6_DDB
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merge_ddb: Reading all headers.
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Opening DDB file: t62o_DS3_DDB
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Opening DDB file: t62o_DS4_DDB
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Opening DDB file: t62o_DS5_DDB
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Opening DDB file: t62o_DS6_DDB
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Opening DDB file: t62o_DS3_DDB
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read the input derivative database number 1
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Opening DDB file: t62o_DS3_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)= 4.1905838 0.0000000 2.4194347 G(1)= 0.2386302 -0.0843685 0.0000000
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R(2)= 1.3968613 3.9509203 2.4194347 G(2)= 0.0000000 0.2531056 0.0000000
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R(3)= 0.0000000 0.0000000 4.8388693 G(3)= -0.1193151 -0.0843685 0.2066598
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Unit cell volume ucvol= 8.0115525E+01 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 Cu
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DDB file with 1 blocks has been read.
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add block # 1 from file t62o_DS3_DDB
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read the input derivative database number 2
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Opening DDB file: t62o_DS4_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)= 4.1905838 0.0000000 2.4194347 G(1)= 0.2386302 -0.0843685 0.0000000
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R(2)= 1.3968613 3.9509203 2.4194347 G(2)= 0.0000000 0.2531056 0.0000000
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R(3)= 0.0000000 0.0000000 4.8388693 G(3)= -0.1193151 -0.0843685 0.2066598
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Unit cell volume ucvol= 8.0115525E+01 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 Cu
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DDB file with 1 blocks has been read.
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add block # 1 from file t62o_DS4_DDB
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read the input derivative database number 3
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Opening DDB file: t62o_DS5_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)= 4.1905838 0.0000000 2.4194347 G(1)= 0.2386302 -0.0843685 0.0000000
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R(2)= 1.3968613 3.9509203 2.4194347 G(2)= 0.0000000 0.2531056 0.0000000
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R(3)= 0.0000000 0.0000000 4.8388693 G(3)= -0.1193151 -0.0843685 0.2066598
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Unit cell volume ucvol= 8.0115525E+01 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 Cu
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DDB file with 1 blocks has been read.
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merge block # 1 from file t62o_DS5_DDB
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read the input derivative database number 4
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Opening DDB file: t62o_DS6_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)= 4.1905838 0.0000000 2.4194347 G(1)= 0.2386302 -0.0843685 0.0000000
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R(2)= 1.3968613 3.9509203 2.4194347 G(2)= 0.0000000 0.2531056 0.0000000
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R(3)= 0.0000000 0.0000000 4.8388693 G(3)= -0.1193151 -0.0843685 0.2066598
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Unit cell volume ucvol= 8.0115525E+01 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 Cu
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DDB file with 1 blocks has been read.
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add block # 1 from file t62o_DS6_DDB
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Final DDB has 3 blocks.
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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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