mirror of https://github.com/abinit/abinit.git
130 lines
5.9 KiB
Plaintext
130 lines
5.9 KiB
Plaintext
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.Version 10.3.4.7 of MRGDV, released Dec 2025.
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.(MPI version, prepared for a aarch64_darwin23.5.0_gnu14.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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MRGDV 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 : Sun 23 Feb 2025.
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- ( at 12h21 )
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->> Enter name of output file:
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->> Enter total number of DFPT POT files:
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->> Enter name of POT file 1 :
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->> Enter name of POT file 2 :
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->> Enter name of POT file 3 :
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->> Enter name of POT file 4 :
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->> Enter name of POT file 5 :
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->> Enter name of POT file 6 :
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->> Enter name of POT file 7 :
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->> Enter name of POT file 8 :
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->> Enter name of POT file 9 :
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->> Enter name of POT file 10 :
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->> Enter name of POT file 11 :
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->> Enter name of POT file 12 :
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->> Enter name of POT file 13 :
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->> Enter name of POT file 14 :
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->> Enter name of POT file 15 :
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->> Enter name of POT file 16 :
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- Reading header of file [1]: LiF_eph_varpeq/dfpto_DS1_POT7.nc
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- Merging file [1]: LiF_eph_varpeq/dfpto_DS1_POT7.nc
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- Reading header of file [2]: LiF_eph_varpeq/dfpto_DS1_POT8.nc
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- Merging file [2]: LiF_eph_varpeq/dfpto_DS1_POT8.nc
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- Reading header of file [3]: LiF_eph_varpeq/dfpto_DS1_POT9.nc
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- Merging file [3]: LiF_eph_varpeq/dfpto_DS1_POT9.nc
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- Reading header of file [4]: LiF_eph_varpeq/dfpto_DS2_POT1.nc
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- Merging file [4]: LiF_eph_varpeq/dfpto_DS2_POT1.nc
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- Reading header of file [5]: LiF_eph_varpeq/dfpto_DS2_POT10.nc
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- Merging file [5]: LiF_eph_varpeq/dfpto_DS2_POT10.nc
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- Reading header of file [6]: LiF_eph_varpeq/dfpto_DS2_POT4.nc
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- Merging file [6]: LiF_eph_varpeq/dfpto_DS2_POT4.nc
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- Reading header of file [7]: LiF_eph_varpeq/dfpto_DS3_POT1.nc
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- Merging file [7]: LiF_eph_varpeq/dfpto_DS3_POT1.nc
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- Reading header of file [8]: LiF_eph_varpeq/dfpto_DS3_POT2.nc
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- Merging file [8]: LiF_eph_varpeq/dfpto_DS3_POT2.nc
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- Reading header of file [9]: LiF_eph_varpeq/dfpto_DS3_POT4.nc
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- Merging file [9]: LiF_eph_varpeq/dfpto_DS3_POT4.nc
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- Reading header of file [10]: LiF_eph_varpeq/dfpto_DS3_POT5.nc
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- Merging file [10]: LiF_eph_varpeq/dfpto_DS3_POT5.nc
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- Reading header of file [11]: LiF_eph_varpeq/dfpto_DS4_POT1.nc
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- Merging file [11]: LiF_eph_varpeq/dfpto_DS4_POT1.nc
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- Reading header of file [12]: LiF_eph_varpeq/dfpto_DS4_POT4.nc
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- Merging file [12]: LiF_eph_varpeq/dfpto_DS4_POT4.nc
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- Reading header of file [13]: LiF_eph_varpeq/dfpto_DS5_POT1.nc
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- Merging file [13]: LiF_eph_varpeq/dfpto_DS5_POT1.nc
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- Reading header of file [14]: LiF_eph_varpeq/dfpto_DS5_POT3.nc
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- Merging file [14]: LiF_eph_varpeq/dfpto_DS5_POT3.nc
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- Reading header of file [15]: LiF_eph_varpeq/dfpto_DS5_POT4.nc
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- Merging file [15]: LiF_eph_varpeq/dfpto_DS5_POT4.nc
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- Reading header of file [16]: LiF_eph_varpeq/dfpto_DS5_POT6.nc
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- Merging file [16]: LiF_eph_varpeq/dfpto_DS5_POT6.nc
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Merged successfully 16 files
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- Analyzing DVDB file: teph4vpq_1_DVDB ...
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- dvdb_new , wall: 0.01 [s] , cpu: 0.00 [s] <<< TIME
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==== Info on the dvdb% object ====
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DVDB version: 2
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File path: teph4vpq_1_DVDB
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Number of v1scf potentials: 16
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Number of q-points in DVDB: 4
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-P Number of CPUs for parallelism over perturbations: 1
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-P Number of perturbations treated by this CPU: 6
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Option for symmetrization of v1scf(r): 0
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List of q-points: min(10, nqpt)
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[ 1 ] [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
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[ 2 ] [ 3.3333E-01, 0.0000E+00, 0.0000E+00]
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[ 3 ] [ 3.3333E-01, 3.3333E-01, 0.0000E+00]
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[ 4 ] [-3.3333E-01, 3.3333E-01, 0.0000E+00]
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Have dielectric tensor: no
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Have Born effective charges: no
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Have quadrupoles: no
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Have electric field: no
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Treatment of long-range part in V1scf (add_lr): 1
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Damping factor for Gaussian filter (qdamp): 0.1
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qpoint: [ 0.0000E+00, 0.0000E+00, 0.0000E+00] is present in the DVDB file
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The list of irreducible perturbations for this q vector is:
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1) idir= 1, ipert= 1, type=independent, found=Yes
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2) idir= 2, ipert= 1, type=symmetric, found=No
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3) idir= 3, ipert= 1, type=symmetric, found=No
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4) idir= 1, ipert= 2, type=independent, found=Yes
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5) idir= 2, ipert= 2, type=symmetric, found=No
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6) idir= 3, ipert= 2, type=symmetric, found=No
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qpoint: [ 3.3333E-01, 0.0000E+00, 0.0000E+00] is present in the DVDB file
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The list of irreducible perturbations for this q vector is:
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1) idir= 1, ipert= 1, type=independent, found=Yes
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2) idir= 2, ipert= 1, type=independent, found=Yes
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3) idir= 3, ipert= 1, type=symmetric, found=No
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4) idir= 1, ipert= 2, type=independent, found=Yes
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5) idir= 2, ipert= 2, type=independent, found=Yes
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6) idir= 3, ipert= 2, type=symmetric, found=No
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qpoint: [ 3.3333E-01, 3.3333E-01, 0.0000E+00] is present in the DVDB file
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The list of irreducible perturbations for this q vector is:
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1) idir= 1, ipert= 1, type=independent, found=Yes
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2) idir= 2, ipert= 1, type=symmetric, found=No
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3) idir= 3, ipert= 1, type=symmetric, found=No
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4) idir= 1, ipert= 2, type=independent, found=Yes
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5) idir= 2, ipert= 2, type=symmetric, found=No
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6) idir= 3, ipert= 2, type=symmetric, found=No
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qpoint: [-3.3333E-01, 3.3333E-01, 0.0000E+00] is present in the DVDB file
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The list of irreducible perturbations for this q vector is:
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1) idir= 1, ipert= 1, type=independent, found=Yes
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2) idir= 2, ipert= 1, type=symmetric, found=No
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3) idir= 3, ipert= 1, type=independent, found=Yes
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4) idir= 1, ipert= 2, type=independent, found=Yes
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5) idir= 2, ipert= 2, type=symmetric, found=No
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6) idir= 3, ipert= 2, type=independent, found=Yes
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All the independent perturbations are available
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Done
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