mirror of https://github.com/abinit/abinit.git
180 lines
9.4 KiB
Plaintext
180 lines
9.4 KiB
Plaintext
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.Version 9.3.1 of MRGDV
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.(MPI version, prepared for a x86_64_linux_gnu9.3 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 : Tue 10 Nov 2020.
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- ( at 22h19 )
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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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->> Enter name of POT file 17 :
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->> Enter name of POT file 18 :
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->> Enter name of POT file 19 :
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->> Enter name of POT file 20 :
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->> Enter name of POT file 21 :
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->> Enter name of POT file 22 :
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->> Enter name of POT file 23 :
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->> Enter name of POT file 24 :
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->> Enter name of POT file 25 :
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->> Enter name of POT file 26 :
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->> Enter name of POT file 27 :
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->> Enter name of POT file 28 :
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- Reading header of file [1]: MgO_eph_zpr/flow_zpr_mgo/w1/t3/outdata/out_POT1.nc
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- Merging file [1]: MgO_eph_zpr/flow_zpr_mgo/w1/t3/outdata/out_POT1.nc
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- Reading header of file [2]: MgO_eph_zpr/flow_zpr_mgo/w1/t4/outdata/out_POT4.nc
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- Merging file [2]: MgO_eph_zpr/flow_zpr_mgo/w1/t4/outdata/out_POT4.nc
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- Reading header of file [3]: MgO_eph_zpr/flow_zpr_mgo/w1/t5/outdata/out_POT1.nc
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- Merging file [3]: MgO_eph_zpr/flow_zpr_mgo/w1/t5/outdata/out_POT1.nc
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- Reading header of file [4]: MgO_eph_zpr/flow_zpr_mgo/w1/t6/outdata/out_POT2.nc
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- Merging file [4]: MgO_eph_zpr/flow_zpr_mgo/w1/t6/outdata/out_POT2.nc
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- Reading header of file [5]: MgO_eph_zpr/flow_zpr_mgo/w1/t7/outdata/out_POT4.nc
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- Merging file [5]: MgO_eph_zpr/flow_zpr_mgo/w1/t7/outdata/out_POT4.nc
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- Reading header of file [6]: MgO_eph_zpr/flow_zpr_mgo/w1/t8/outdata/out_POT5.nc
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- Merging file [6]: MgO_eph_zpr/flow_zpr_mgo/w1/t8/outdata/out_POT5.nc
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- Reading header of file [7]: MgO_eph_zpr/flow_zpr_mgo/w1/t9/outdata/out_POT1.nc
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- Merging file [7]: MgO_eph_zpr/flow_zpr_mgo/w1/t9/outdata/out_POT1.nc
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- Reading header of file [8]: MgO_eph_zpr/flow_zpr_mgo/w1/t10/outdata/out_POT2.nc
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- Merging file [8]: MgO_eph_zpr/flow_zpr_mgo/w1/t10/outdata/out_POT2.nc
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- Reading header of file [9]: MgO_eph_zpr/flow_zpr_mgo/w1/t11/outdata/out_POT4.nc
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- Merging file [9]: MgO_eph_zpr/flow_zpr_mgo/w1/t11/outdata/out_POT4.nc
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- Reading header of file [10]: MgO_eph_zpr/flow_zpr_mgo/w1/t12/outdata/out_POT5.nc
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- Merging file [10]: MgO_eph_zpr/flow_zpr_mgo/w1/t12/outdata/out_POT5.nc
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- Reading header of file [11]: MgO_eph_zpr/flow_zpr_mgo/w1/t13/outdata/out_POT1.nc
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- Merging file [11]: MgO_eph_zpr/flow_zpr_mgo/w1/t13/outdata/out_POT1.nc
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- Reading header of file [12]: MgO_eph_zpr/flow_zpr_mgo/w1/t14/outdata/out_POT4.nc
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- Merging file [12]: MgO_eph_zpr/flow_zpr_mgo/w1/t14/outdata/out_POT4.nc
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- Reading header of file [13]: MgO_eph_zpr/flow_zpr_mgo/w1/t15/outdata/out_POT1.nc
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- Merging file [13]: MgO_eph_zpr/flow_zpr_mgo/w1/t15/outdata/out_POT1.nc
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- Reading header of file [14]: MgO_eph_zpr/flow_zpr_mgo/w1/t16/outdata/out_POT2.nc
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- Merging file [14]: MgO_eph_zpr/flow_zpr_mgo/w1/t16/outdata/out_POT2.nc
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- Reading header of file [15]: MgO_eph_zpr/flow_zpr_mgo/w1/t17/outdata/out_POT3.nc
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- Merging file [15]: MgO_eph_zpr/flow_zpr_mgo/w1/t17/outdata/out_POT3.nc
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- Reading header of file [16]: MgO_eph_zpr/flow_zpr_mgo/w1/t18/outdata/out_POT4.nc
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- Merging file [16]: MgO_eph_zpr/flow_zpr_mgo/w1/t18/outdata/out_POT4.nc
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- Reading header of file [17]: MgO_eph_zpr/flow_zpr_mgo/w1/t19/outdata/out_POT5.nc
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- Merging file [17]: MgO_eph_zpr/flow_zpr_mgo/w1/t19/outdata/out_POT5.nc
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- Reading header of file [18]: MgO_eph_zpr/flow_zpr_mgo/w1/t20/outdata/out_POT6.nc
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- Merging file [18]: MgO_eph_zpr/flow_zpr_mgo/w1/t20/outdata/out_POT6.nc
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- Reading header of file [19]: MgO_eph_zpr/flow_zpr_mgo/w1/t21/outdata/out_POT1.nc
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- Merging file [19]: MgO_eph_zpr/flow_zpr_mgo/w1/t21/outdata/out_POT1.nc
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- Reading header of file [20]: MgO_eph_zpr/flow_zpr_mgo/w1/t22/outdata/out_POT3.nc
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- Merging file [20]: MgO_eph_zpr/flow_zpr_mgo/w1/t22/outdata/out_POT3.nc
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- Reading header of file [21]: MgO_eph_zpr/flow_zpr_mgo/w1/t23/outdata/out_POT4.nc
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- Merging file [21]: MgO_eph_zpr/flow_zpr_mgo/w1/t23/outdata/out_POT4.nc
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- Reading header of file [22]: MgO_eph_zpr/flow_zpr_mgo/w1/t24/outdata/out_POT6.nc
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- Merging file [22]: MgO_eph_zpr/flow_zpr_mgo/w1/t24/outdata/out_POT6.nc
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- Reading header of file [23]: MgO_eph_zpr/flow_zpr_mgo/w1/t25/outdata/out_POT1.nc
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- Merging file [23]: MgO_eph_zpr/flow_zpr_mgo/w1/t25/outdata/out_POT1.nc
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- Reading header of file [24]: MgO_eph_zpr/flow_zpr_mgo/w1/t26/outdata/out_POT4.nc
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- Merging file [24]: MgO_eph_zpr/flow_zpr_mgo/w1/t26/outdata/out_POT4.nc
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- Reading header of file [25]: MgO_eph_zpr/flow_zpr_mgo/w1/t27/outdata/out_POT1.nc
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- Merging file [25]: MgO_eph_zpr/flow_zpr_mgo/w1/t27/outdata/out_POT1.nc
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- Reading header of file [26]: MgO_eph_zpr/flow_zpr_mgo/w1/t28/outdata/out_POT2.nc
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- Merging file [26]: MgO_eph_zpr/flow_zpr_mgo/w1/t28/outdata/out_POT2.nc
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- Reading header of file [27]: MgO_eph_zpr/flow_zpr_mgo/w1/t29/outdata/out_POT4.nc
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- Merging file [27]: MgO_eph_zpr/flow_zpr_mgo/w1/t29/outdata/out_POT4.nc
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- Reading header of file [28]: MgO_eph_zpr/flow_zpr_mgo/w1/t30/outdata/out_POT5.nc
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- Merging file [28]: MgO_eph_zpr/flow_zpr_mgo/w1/t30/outdata/out_POT5.nc
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Merged successfully 28 files
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- Analyzing DVDB file: teph4zpr_2_DVDB ...
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- dvdb_new completed. cpu: 0.00 [s] , wall: 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: teph4zpr_2_DVDB
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Number of v1scf potentials: 28
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Number of q-points in DVDB: 8
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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 ] [ 2.5000E-01, 0.0000E+00, 0.0000E+00]
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[ 3 ] [ 5.0000E-01, 0.0000E+00, 0.0000E+00]
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[ 4 ] [ 2.5000E-01, 2.5000E-01, 0.0000E+00]
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[ 5 ] [ 5.0000E-01, 2.5000E-01, 0.0000E+00]
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[ 6 ] [-2.5000E-01, 2.5000E-01, 0.0000E+00]
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[ 7 ] [ 5.0000E-01, 5.0000E-01, 0.0000E+00]
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[ 8 ] [-2.5000E-01, 5.0000E-01, 2.5000E-01]
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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: [ 2.5000E-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: [ 5.0000E-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: [ 2.5000E-01, 2.5000E-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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More than 20 q-points with prtvol == 0. Only important messages will be printed...
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qpoint: [ 5.0000E-01, 2.5000E-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=independent, found=Yes
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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=independent, found=Yes
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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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