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.Version 9.7.4 of MRGDV
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2025 ABINIT group .
MRGDV 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 : Wed 4 May 2022.
- ( at 03h31 )
->> Enter name of output file:
->> Enter total number of DFPT POT files:
->> Enter name of POT file 1 :
->> Enter name of POT file 2 :
->> Enter name of POT file 3 :
->> Enter name of POT file 4 :
->> Enter name of POT file 5 :
->> Enter name of POT file 6 :
->> Enter name of POT file 7 :
->> Enter name of POT file 8 :
->> Enter name of POT file 9 :
->> Enter name of POT file 10 :
->> Enter name of POT file 11 :
->> Enter name of POT file 12 :
->> Enter name of POT file 13 :
->> Enter name of POT file 14 :
->> Enter name of POT file 15 :
->> Enter name of POT file 16 :
->> Enter name of POT file 17 :
->> Enter name of POT file 18 :
->> Enter name of POT file 19 :
->> Enter name of POT file 20 :
->> Enter name of POT file 21 :
->> Enter name of POT file 22 :
->> Enter name of POT file 23 :
->> Enter name of POT file 24 :
->> Enter name of POT file 25 :
->> Enter name of POT file 26 :
->> Enter name of POT file 27 :
->> Enter name of POT file 28 :
->> Enter name of POT file 29 :
- Reading header of file [1]: teph4mob_1o_DS3_POT1
- Merging file [1]: teph4mob_1o_DS3_POT1
- Reading header of file [2]: teph4mob_1o_DS3_POT4
- Merging file [2]: teph4mob_1o_DS3_POT4
- Reading header of file [3]: teph4mob_1o_DS3_POT10
- Merging file [3]: teph4mob_1o_DS3_POT10
- Reading header of file [4]: teph4mob_1o_DS4_POT1
- Merging file [4]: teph4mob_1o_DS4_POT1
- Reading header of file [5]: teph4mob_1o_DS4_POT2
- Merging file [5]: teph4mob_1o_DS4_POT2
- Reading header of file [6]: teph4mob_1o_DS4_POT4
- Merging file [6]: teph4mob_1o_DS4_POT4
- Reading header of file [7]: teph4mob_1o_DS4_POT5
- Merging file [7]: teph4mob_1o_DS4_POT5
- Reading header of file [8]: teph4mob_1o_DS5_POT1
- Merging file [8]: teph4mob_1o_DS5_POT1
- Reading header of file [9]: teph4mob_1o_DS5_POT2
- Merging file [9]: teph4mob_1o_DS5_POT2
- Reading header of file [10]: teph4mob_1o_DS5_POT4
- Merging file [10]: teph4mob_1o_DS5_POT4
- Reading header of file [11]: teph4mob_1o_DS5_POT5
- Merging file [11]: teph4mob_1o_DS5_POT5
- Reading header of file [12]: teph4mob_1o_DS6_POT1
- Merging file [12]: teph4mob_1o_DS6_POT1
- Reading header of file [13]: teph4mob_1o_DS6_POT4
- Merging file [13]: teph4mob_1o_DS6_POT4
- Reading header of file [14]: teph4mob_1o_DS7_POT1
- Merging file [14]: teph4mob_1o_DS7_POT1
- Reading header of file [15]: teph4mob_1o_DS7_POT2
- Merging file [15]: teph4mob_1o_DS7_POT2
- Reading header of file [16]: teph4mob_1o_DS7_POT3
- Merging file [16]: teph4mob_1o_DS7_POT3
- Reading header of file [17]: teph4mob_1o_DS7_POT4
- Merging file [17]: teph4mob_1o_DS7_POT4
- Reading header of file [18]: teph4mob_1o_DS7_POT5
- Merging file [18]: teph4mob_1o_DS7_POT5
- Reading header of file [19]: teph4mob_1o_DS7_POT6
- Merging file [19]: teph4mob_1o_DS7_POT6
- Reading header of file [20]: teph4mob_1o_DS8_POT1
- Merging file [20]: teph4mob_1o_DS8_POT1
- Reading header of file [21]: teph4mob_1o_DS8_POT3
- Merging file [21]: teph4mob_1o_DS8_POT3
- Reading header of file [22]: teph4mob_1o_DS8_POT4
- Merging file [22]: teph4mob_1o_DS8_POT4
- Reading header of file [23]: teph4mob_1o_DS8_POT6
- Merging file [23]: teph4mob_1o_DS8_POT6
- Reading header of file [24]: teph4mob_1o_DS9_POT1
- Merging file [24]: teph4mob_1o_DS9_POT1
- Reading header of file [25]: teph4mob_1o_DS9_POT4
- Merging file [25]: teph4mob_1o_DS9_POT4
- Reading header of file [26]: teph4mob_1o_DS10_POT1
- Merging file [26]: teph4mob_1o_DS10_POT1
- Reading header of file [27]: teph4mob_1o_DS10_POT2
- Merging file [27]: teph4mob_1o_DS10_POT2
- Reading header of file [28]: teph4mob_1o_DS10_POT4
- Merging file [28]: teph4mob_1o_DS10_POT4
- Reading header of file [29]: teph4mob_1o_DS10_POT5
- Merging file [29]: teph4mob_1o_DS10_POT5
Merged successfully 29 files
- Analyzing DVDB file: teph4mob_3_DVDB ...
- dvdb_new completed. cpu: 0.00 [s] , wall: 0.00 [s] <<< TIME
==== Info on the dvdb% object ====
DVDB version: 2
File path: teph4mob_3_DVDB
Number of v1scf potentials: 29
Number of q-points in DVDB: 8
-P Number of CPUs for parallelism over perturbations: 1
-P Number of perturbations treated by this CPU: 6
Option for symmetrization of v1scf(r): 0
List of q-points: min(10, nqpt)
[ 1 ] [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
[ 2 ] [ 2.5000E-01, 0.0000E+00, 0.0000E+00]
[ 3 ] [ 5.0000E-01, 0.0000E+00, 0.0000E+00]
[ 4 ] [ 2.5000E-01, 2.5000E-01, 0.0000E+00]
[ 5 ] [ 5.0000E-01, 2.5000E-01, 0.0000E+00]
[ 6 ] [-2.5000E-01, 2.5000E-01, 0.0000E+00]
[ 7 ] [ 5.0000E-01, 5.0000E-01, 0.0000E+00]
[ 8 ] [-2.5000E-01, 5.0000E-01, 2.5000E-01]
Have dielectric tensor: no
Have Born effective charges: no
Have quadrupoles: no
Have electric field: no
Treatment of long-range part in V1scf (add_lr): 1
Damping factor for Gaussian filter (qdamp): 0.1
qpoint: [ 0.0000E+00, 0.0000E+00, 0.0000E+00] is present in the DVDB file
The list of irreducible perturbations for this q vector is:
1) idir= 1, ipert= 1, type=independent, found=Yes
2) idir= 2, ipert= 1, type=symmetric, found=No
3) idir= 3, ipert= 1, type=symmetric, found=No
4) idir= 1, ipert= 2, type=independent, found=Yes
5) idir= 2, ipert= 2, type=symmetric, found=No
6) idir= 3, ipert= 2, type=symmetric, found=No
qpoint: [ 2.5000E-01, 0.0000E+00, 0.0000E+00] is present in the DVDB file
The list of irreducible perturbations for this q vector is:
1) idir= 1, ipert= 1, type=independent, found=Yes
2) idir= 2, ipert= 1, type=independent, found=Yes
3) idir= 3, ipert= 1, type=symmetric, found=No
4) idir= 1, ipert= 2, type=independent, found=Yes
5) idir= 2, ipert= 2, type=independent, found=Yes
6) idir= 3, ipert= 2, type=symmetric, found=No
qpoint: [ 5.0000E-01, 0.0000E+00, 0.0000E+00] is present in the DVDB file
The list of irreducible perturbations for this q vector is:
1) idir= 1, ipert= 1, type=independent, found=Yes
2) idir= 2, ipert= 1, type=independent, found=Yes
3) idir= 3, ipert= 1, type=symmetric, found=No
4) idir= 1, ipert= 2, type=independent, found=Yes
5) idir= 2, ipert= 2, type=independent, found=Yes
6) idir= 3, ipert= 2, type=symmetric, found=No
qpoint: [ 2.5000E-01, 2.5000E-01, 0.0000E+00] is present in the DVDB file
The list of irreducible perturbations for this q vector is:
1) idir= 1, ipert= 1, type=independent, found=Yes
2) idir= 2, ipert= 1, type=symmetric, found=No
3) idir= 3, ipert= 1, type=symmetric, found=No
4) idir= 1, ipert= 2, type=independent, found=Yes
5) idir= 2, ipert= 2, type=symmetric, found=No
6) idir= 3, ipert= 2, type=symmetric, found=No
More than 20 q-points with prtvol == 0. Only important messages will be printed...
qpoint: [ 5.0000E-01, 2.5000E-01, 0.0000E+00] is present in the DVDB file
The list of irreducible perturbations for this q vector is:
1) idir= 1, ipert= 1, type=independent, found=Yes
2) idir= 2, ipert= 1, type=independent, found=Yes
3) idir= 3, ipert= 1, type=independent, found=Yes
4) idir= 1, ipert= 2, type=independent, found=Yes
5) idir= 2, ipert= 2, type=independent, found=Yes
6) idir= 3, ipert= 2, type=independent, found=Yes
All the independent perturbations are available
Done
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