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.Version 10.7.0.3 of MRGDDB, released Dec 2025.
.(MPI version, prepared for a aarch64_darwin23.6.0_gnu14.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
MRGDDB comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Tue 13 Jan 2026.
- ( at 14h07 )
merge_ddb: Reading all headers.
Opening DDB file: dfpto_DS1_DDB.nc
Opening DDB file: dfpto_DS2_DDB.nc
Opening DDB file: dfpto_DS3_DDB.nc
Opening DDB file: dfpto_DS4_DDB.nc
Opening DDB file: dfpto_DS5_DDB.nc
Opening DDB file: dfpto_DS6_DDB.nc
Opening DDB file: dfpto_DS7_DDB.nc
Opening DDB file: dfpto_DS8_DDB.nc
Opening DDB file: gso_DDB.nc
Opening DDB file: dfpto_DS1_DDB.nc
read the input derivative database number 1
Opening DDB file: dfpto_DS1_DDB.nc
compare the current and input DDB information
==== Info on the Cryst% object ====
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3755000 3.3755000 G(1)= -0.1481262 0.1481262 0.1481262
R(2)= 3.3755000 0.0000000 3.3755000 G(2)= 0.1481262 -0.1481262 0.1481262
R(3)= 3.3755000 3.3755000 0.0000000 G(3)= 0.1481262 0.1481262 -0.1481262
Unit cell volume ucvol= 7.6920896E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Time-reversal symmetry is not present
Reduced atomic positions [iatom, xred, symbol]:
1) 0.0000000 0.0000000 0.0000000 C
2) 0.2500000 0.2500000 0.2500000 C
DDB file with 1 blocks has been read.
add block # 1 from file dfpto_DS1_DDB.nc
read the input derivative database number 2
Opening DDB file: dfpto_DS2_DDB.nc
compare the current and input DDB information
==== Info on the Cryst% object ====
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3755000 3.3755000 G(1)= -0.1481262 0.1481262 0.1481262
R(2)= 3.3755000 0.0000000 3.3755000 G(2)= 0.1481262 -0.1481262 0.1481262
R(3)= 3.3755000 3.3755000 0.0000000 G(3)= 0.1481262 0.1481262 -0.1481262
Unit cell volume ucvol= 7.6920896E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Time-reversal symmetry is not present
Reduced atomic positions [iatom, xred, symbol]:
1) 0.0000000 0.0000000 0.0000000 C
2) 0.2500000 0.2500000 0.2500000 C
DDB file with 1 blocks has been read.
add block # 1 from file dfpto_DS2_DDB.nc
read the input derivative database number 3
Opening DDB file: dfpto_DS3_DDB.nc
compare the current and input DDB information
==== Info on the Cryst% object ====
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3755000 3.3755000 G(1)= -0.1481262 0.1481262 0.1481262
R(2)= 3.3755000 0.0000000 3.3755000 G(2)= 0.1481262 -0.1481262 0.1481262
R(3)= 3.3755000 3.3755000 0.0000000 G(3)= 0.1481262 0.1481262 -0.1481262
Unit cell volume ucvol= 7.6920896E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Time-reversal symmetry is not present
Reduced atomic positions [iatom, xred, symbol]:
1) 0.0000000 0.0000000 0.0000000 C
2) 0.2500000 0.2500000 0.2500000 C
DDB file with 1 blocks has been read.
add block # 1 from file dfpto_DS3_DDB.nc
read the input derivative database number 4
Opening DDB file: dfpto_DS4_DDB.nc
compare the current and input DDB information
==== Info on the Cryst% object ====
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3755000 3.3755000 G(1)= -0.1481262 0.1481262 0.1481262
R(2)= 3.3755000 0.0000000 3.3755000 G(2)= 0.1481262 -0.1481262 0.1481262
R(3)= 3.3755000 3.3755000 0.0000000 G(3)= 0.1481262 0.1481262 -0.1481262
Unit cell volume ucvol= 7.6920896E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Time-reversal symmetry is not present
Reduced atomic positions [iatom, xred, symbol]:
1) 0.0000000 0.0000000 0.0000000 C
2) 0.2500000 0.2500000 0.2500000 C
DDB file with 1 blocks has been read.
add block # 1 from file dfpto_DS4_DDB.nc
read the input derivative database number 5
Opening DDB file: dfpto_DS5_DDB.nc
compare the current and input DDB information
==== Info on the Cryst% object ====
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3755000 3.3755000 G(1)= -0.1481262 0.1481262 0.1481262
R(2)= 3.3755000 0.0000000 3.3755000 G(2)= 0.1481262 -0.1481262 0.1481262
R(3)= 3.3755000 3.3755000 0.0000000 G(3)= 0.1481262 0.1481262 -0.1481262
Unit cell volume ucvol= 7.6920896E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Time-reversal symmetry is not present
Reduced atomic positions [iatom, xred, symbol]:
1) 0.0000000 0.0000000 0.0000000 C
2) 0.2500000 0.2500000 0.2500000 C
DDB file with 1 blocks has been read.
add block # 1 from file dfpto_DS5_DDB.nc
read the input derivative database number 6
Opening DDB file: dfpto_DS6_DDB.nc
compare the current and input DDB information
==== Info on the Cryst% object ====
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3755000 3.3755000 G(1)= -0.1481262 0.1481262 0.1481262
R(2)= 3.3755000 0.0000000 3.3755000 G(2)= 0.1481262 -0.1481262 0.1481262
R(3)= 3.3755000 3.3755000 0.0000000 G(3)= 0.1481262 0.1481262 -0.1481262
Unit cell volume ucvol= 7.6920896E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Time-reversal symmetry is not present
Reduced atomic positions [iatom, xred, symbol]:
1) 0.0000000 0.0000000 0.0000000 C
2) 0.2500000 0.2500000 0.2500000 C
DDB file with 1 blocks has been read.
add block # 1 from file dfpto_DS6_DDB.nc
read the input derivative database number 7
Opening DDB file: dfpto_DS7_DDB.nc
compare the current and input DDB information
==== Info on the Cryst% object ====
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3755000 3.3755000 G(1)= -0.1481262 0.1481262 0.1481262
R(2)= 3.3755000 0.0000000 3.3755000 G(2)= 0.1481262 -0.1481262 0.1481262
R(3)= 3.3755000 3.3755000 0.0000000 G(3)= 0.1481262 0.1481262 -0.1481262
Unit cell volume ucvol= 7.6920896E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Time-reversal symmetry is not present
Reduced atomic positions [iatom, xred, symbol]:
1) 0.0000000 0.0000000 0.0000000 C
2) 0.2500000 0.2500000 0.2500000 C
DDB file with 1 blocks has been read.
add block # 1 from file dfpto_DS7_DDB.nc
read the input derivative database number 8
Opening DDB file: dfpto_DS8_DDB.nc
compare the current and input DDB information
==== Info on the Cryst% object ====
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3755000 3.3755000 G(1)= -0.1481262 0.1481262 0.1481262
R(2)= 3.3755000 0.0000000 3.3755000 G(2)= 0.1481262 -0.1481262 0.1481262
R(3)= 3.3755000 3.3755000 0.0000000 G(3)= 0.1481262 0.1481262 -0.1481262
Unit cell volume ucvol= 7.6920896E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Time-reversal symmetry is not present
Reduced atomic positions [iatom, xred, symbol]:
1) 0.0000000 0.0000000 0.0000000 C
2) 0.2500000 0.2500000 0.2500000 C
DDB file with 1 blocks has been read.
add block # 1 from file dfpto_DS8_DDB.nc
read the input derivative database number 9
Opening DDB file: gso_DDB.nc
compare the current and input DDB information
==== Info on the Cryst% object ====
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3755000 3.3755000 G(1)= -0.1481262 0.1481262 0.1481262
R(2)= 3.3755000 0.0000000 3.3755000 G(2)= 0.1481262 -0.1481262 0.1481262
R(3)= 3.3755000 3.3755000 0.0000000 G(3)= 0.1481262 0.1481262 -0.1481262
Unit cell volume ucvol= 7.6920896E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Time-reversal symmetry is not present
Reduced atomic positions [iatom, xred, symbol]:
1) 0.0000000 0.0000000 0.0000000 C
2) 0.2500000 0.2500000 0.2500000 C
DDB file with 2 blocks has been read.
add block # 1 from file gso_DDB.nc
add block # 2 from file gso_DDB.nc
Final DDB has 10 blocks.
-
- Proc. 0 individual time (sec): cpu= 0.2 wall= 0.2
+mrgddb : the run completed successfully
- [ALL OK] MEMORY CONSUMPTION REPORT FOR C CODE:
- There were 0 allocations and 0 deallocations in C code
- [ALL OK] MEMORY CONSUMPTION REPORT FOR FORTRAN CODE:
- There were 1794 allocations and 1794 deallocations in Fortran
- Remaining memory at the end of the calculation is 0