mirror of https://github.com/abinit/abinit.git
211 lines
9.1 KiB
Plaintext
211 lines
9.1 KiB
Plaintext
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.Version 9.11.0 of MRGDDB
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.(MPI version, prepared for a x86_64_linux_intel19.1 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 : Wed 31 May 2023.
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- ( at 00h20 )
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Give name for output derivative database :
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teph4mob_2_DDB
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Give short description of the derivative database :
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AlAs phonons on 4 4 4 mesh
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Give number of input ddbs
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8
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Give name for derivative database number 1 :
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teph4mob_1o_DS3_DDB
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Give name for derivative database number 2 :
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teph4mob_1o_DS4_DDB
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Give name for derivative database number 3 :
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teph4mob_1o_DS5_DDB
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Give name for derivative database number 4 :
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teph4mob_1o_DS6_DDB
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Give name for derivative database number 5 :
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teph4mob_1o_DS7_DDB
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Give name for derivative database number 6 :
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teph4mob_1o_DS8_DDB
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Give name for derivative database number 7 :
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teph4mob_1o_DS9_DDB
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Give name for derivative database number 8 :
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teph4mob_1o_DS10_DDB
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merge_ddb: Reading all headers.
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Opening DDB file: teph4mob_1o_DS3_DDB
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Opening DDB file: teph4mob_1o_DS4_DDB
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Opening DDB file: teph4mob_1o_DS5_DDB
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Opening DDB file: teph4mob_1o_DS6_DDB
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Opening DDB file: teph4mob_1o_DS7_DDB
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Opening DDB file: teph4mob_1o_DS8_DDB
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Opening DDB file: teph4mob_1o_DS9_DDB
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Opening DDB file: teph4mob_1o_DS10_DDB
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Opening DDB file: teph4mob_1o_DS3_DDB
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read the input derivative database number 1
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Opening DDB file: teph4mob_1o_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)= 0.0000000 5.3050000 5.3050000 G(1)= -0.0942507 0.0942507 0.0942507
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R(2)= 5.3050000 0.0000000 5.3050000 G(2)= 0.0942507 -0.0942507 0.0942507
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R(3)= 5.3050000 5.3050000 0.0000000 G(3)= 0.0942507 0.0942507 -0.0942507
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Unit cell volume ucvol= 2.9859750E+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 1 blocks has been read.
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add block # 1 from file teph4mob_1o_DS3_DDB
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read the input derivative database number 2
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Opening DDB file: teph4mob_1o_DS4_DDB
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compare the current and input DDB information
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compar8 : assume that one of the DDB to be merged use Time-Reversal to
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decrease the number of k-points
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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 5.3050000 5.3050000 G(1)= -0.0942507 0.0942507 0.0942507
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R(2)= 5.3050000 0.0000000 5.3050000 G(2)= 0.0942507 -0.0942507 0.0942507
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R(3)= 5.3050000 5.3050000 0.0000000 G(3)= 0.0942507 0.0942507 -0.0942507
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Unit cell volume ucvol= 2.9859750E+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 1 blocks has been read.
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add block # 1 from file teph4mob_1o_DS4_DDB
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read the input derivative database number 3
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Opening DDB file: teph4mob_1o_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)= 0.0000000 5.3050000 5.3050000 G(1)= -0.0942507 0.0942507 0.0942507
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R(2)= 5.3050000 0.0000000 5.3050000 G(2)= 0.0942507 -0.0942507 0.0942507
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R(3)= 5.3050000 5.3050000 0.0000000 G(3)= 0.0942507 0.0942507 -0.0942507
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Unit cell volume ucvol= 2.9859750E+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 1 blocks has been read.
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add block # 1 from file teph4mob_1o_DS5_DDB
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read the input derivative database number 4
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Opening DDB file: teph4mob_1o_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)= 0.0000000 5.3050000 5.3050000 G(1)= -0.0942507 0.0942507 0.0942507
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R(2)= 5.3050000 0.0000000 5.3050000 G(2)= 0.0942507 -0.0942507 0.0942507
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R(3)= 5.3050000 5.3050000 0.0000000 G(3)= 0.0942507 0.0942507 -0.0942507
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Unit cell volume ucvol= 2.9859750E+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 1 blocks has been read.
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add block # 1 from file teph4mob_1o_DS6_DDB
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read the input derivative database number 5
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Opening DDB file: teph4mob_1o_DS7_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)= 0.0000000 5.3050000 5.3050000 G(1)= -0.0942507 0.0942507 0.0942507
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R(2)= 5.3050000 0.0000000 5.3050000 G(2)= 0.0942507 -0.0942507 0.0942507
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R(3)= 5.3050000 5.3050000 0.0000000 G(3)= 0.0942507 0.0942507 -0.0942507
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Unit cell volume ucvol= 2.9859750E+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 1 blocks has been read.
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add block # 1 from file teph4mob_1o_DS7_DDB
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read the input derivative database number 6
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Opening DDB file: teph4mob_1o_DS8_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)= 0.0000000 5.3050000 5.3050000 G(1)= -0.0942507 0.0942507 0.0942507
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R(2)= 5.3050000 0.0000000 5.3050000 G(2)= 0.0942507 -0.0942507 0.0942507
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R(3)= 5.3050000 5.3050000 0.0000000 G(3)= 0.0942507 0.0942507 -0.0942507
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Unit cell volume ucvol= 2.9859750E+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 1 blocks has been read.
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add block # 1 from file teph4mob_1o_DS8_DDB
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read the input derivative database number 7
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Opening DDB file: teph4mob_1o_DS9_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)= 0.0000000 5.3050000 5.3050000 G(1)= -0.0942507 0.0942507 0.0942507
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R(2)= 5.3050000 0.0000000 5.3050000 G(2)= 0.0942507 -0.0942507 0.0942507
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R(3)= 5.3050000 5.3050000 0.0000000 G(3)= 0.0942507 0.0942507 -0.0942507
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Unit cell volume ucvol= 2.9859750E+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 1 blocks has been read.
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add block # 1 from file teph4mob_1o_DS9_DDB
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read the input derivative database number 8
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Opening DDB file: teph4mob_1o_DS10_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)= 0.0000000 5.3050000 5.3050000 G(1)= -0.0942507 0.0942507 0.0942507
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R(2)= 5.3050000 0.0000000 5.3050000 G(2)= 0.0942507 -0.0942507 0.0942507
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R(3)= 5.3050000 5.3050000 0.0000000 G(3)= 0.0942507 0.0942507 -0.0942507
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Unit cell volume ucvol= 2.9859750E+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 1 blocks has been read.
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add block # 1 from file teph4mob_1o_DS10_DDB
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Final DDB has 8 blocks.
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-
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- Proc. 0 individual time (sec): cpu= 0.0 wall= 0.3
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+mrgddb : the run completed successfully
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