mirror of https://github.com/abinit/abinit.git
190 lines
8.0 KiB
Plaintext
190 lines
8.0 KiB
Plaintext
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.Version 10.1.4.5 of ANADDB, released Sep 2024.
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.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ANADDB 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 : Fri 13 Sep 2024.
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- ( at 19h13 )
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================================================================================
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-outvars_anaddb: echo values of input variables ----------------------
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Flags :
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thmflag 7
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Miscellaneous information :
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asr 1
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Thermal information :
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nchan 800
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nwchan 10
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dostol 2.50000000E-01
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thmtol 2.50000000E-01
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ntemper 10
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temperinc 1.00000000E+02
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tempermin 1.00000000E+02
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Description of grid 2 (Fourier interp. or BZ sampling):
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ng2qpt 0 0 0
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ngrids 4
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q2shft 0.00000000E+00 0.00000000E+00 0.00000000E+00
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================================================================================
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read the DDB information and perform some checks
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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 3.3517340 3.3517340 G(1)= -0.1491765 0.1491765 0.1491765
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R(2)= 3.3517340 0.0000000 3.3517340 G(2)= 0.1491765 -0.1491765 0.1491765
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R(3)= 3.3517340 3.3517340 0.0000000 G(3)= 0.1491765 0.1491765 -0.1491765
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Unit cell volume ucvol= 7.5307571E+01 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 C
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2) 0.2500000 0.2500000 0.2500000 C
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DDB file with 3 blocks has been read.
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================================================================================
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Computation of the electron-phonon changes to the electronic eigenenergies
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Homogeneous q point set in the B.Z.
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Grid q points : 8
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1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
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2) 5.00000000E-01 0.00000000E+00 0.00000000E+00
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3) 0.00000000E+00 5.00000000E-01 0.00000000E+00
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4) 5.00000000E-01 5.00000000E-01 0.00000000E+00
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5) 0.00000000E+00 0.00000000E+00 5.00000000E-01
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6) 5.00000000E-01 0.00000000E+00 5.00000000E-01
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7) 0.00000000E+00 5.00000000E-01 5.00000000E-01
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8) 5.00000000E-01 5.00000000E-01 5.00000000E-01
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symkpt : the number of k-points, thanks to the symmetries,
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is reduced to 3 .
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thmeig : list of q wavevectors, with integration weights
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1 0.000000E+00 0.000000E+00 0.000000E+00 1.250000E-01
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2 5.000000E-01 0.000000E+00 0.000000E+00 5.000000E-01
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3 5.000000E-01 5.000000E-01 0.000000E+00 3.750000E-01
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Will write phonon DOS in file t54_ep_PDS
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For checking purposes, write ten values in the present file.
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Index Energy (in Ha) DOS
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1 0.000000E+00 2.820948E+04
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51 8.200671E-04 0.000000E+00
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101 1.640134E-03 0.000000E+00
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151 2.460201E-03 0.000000E+00
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201 3.280268E-03 0.000000E+00
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251 4.100336E-03 0.000000E+00
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301 4.920403E-03 0.000000E+00
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351 5.740470E-03 0.000000E+00
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401 6.560537E-03 0.000000E+00
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451 7.380604E-03 3.876627E+00
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--------------------------------------------------------------------------------
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Electron-phonon change of electronic structure.
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The temperature-dependent values are written in the _TBS file.
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Here follows, for each electronic wavevector and band :
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zero-point renormalisation (Ha) and linear slope (Ha/Kelvin)
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Kpt number 1, with reduced coordinates : 0.000000E+00 0.000000E+00 0.000000E+00
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1 -1.446835E-03 -1.316125E-06
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2 3.947701E-03 2.390051E-06
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3 4.213311E-03 4.966731E-06
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4 4.646520E-03 4.744220E-06
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5 -1.370830E-02 -1.386633E-05
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6 -6.299377E-03 -6.318136E-06
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7 -1.452912E-02 -1.446548E-05
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8 6.342405E-03 4.886233E-06
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Kpt number 2, with reduced coordinates : 5.000000E-01 0.000000E+00 0.000000E+00
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1 -2.842110E-03 -3.010879E-06
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2 5.021920E-04 2.027394E-06
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3 4.866731E-03 6.613108E-06
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4 6.786502E-03 8.671264E-06
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5 2.520855E-02 2.468360E-05
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6 2.489076E-02 2.429507E-05
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7 2.590628E-04 4.554374E-07
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8 1.060003E-02 1.856134E-05
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Kpt number 3, with reduced coordinates : 0.000000E+00 5.000000E-01 0.000000E+00
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1 -6.924808E-03 -7.135128E-06
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2 -1.238258E-03 -9.238061E-07
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3 4.216679E-03 6.397489E-06
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4 5.206432E-03 8.935414E-06
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5 6.272505E-03 4.658515E-06
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6 7.015012E-03 5.400857E-06
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7 -8.629752E-03 -1.350409E-05
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8 8.900088E-03 1.419165E-05
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Kpt number 4, with reduced coordinates : 5.000000E-01 5.000000E-01 0.000000E+00
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1 -9.457740E-04 -9.240163E-07
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2 -8.350107E-04 -1.889150E-07
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3 6.400756E-03 8.744787E-06
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4 3.635684E-03 6.647071E-06
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5 -1.159783E-03 1.068086E-06
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6 -6.003650E-03 -9.209160E-06
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7 2.131127E-03 -5.511297E-06
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8 1.355685E-04 -6.673510E-06
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Kpt number 5, with reduced coordinates : 0.000000E+00 0.000000E+00 5.000000E-01
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1 -7.706375E-03 -7.997828E-06
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2 -1.402923E-03 -1.107650E-06
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3 2.953629E-03 4.556585E-06
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4 5.713690E-03 1.007854E-05
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5 5.821077E-04 -3.834302E-06
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6 5.105489E-03 3.145692E-06
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7 -1.142163E-02 -1.689949E-05
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8 8.870450E-03 1.315768E-05
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Kpt number 6, with reduced coordinates : 5.000000E-01 0.000000E+00 5.000000E-01
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1 -1.464615E-03 -1.507973E-06
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2 -1.419951E-03 -8.042349E-07
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3 3.439384E-03 5.119502E-06
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4 1.855620E-03 5.010698E-06
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5 -3.560857E-03 -2.981697E-06
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6 -4.634551E-03 -8.549475E-06
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7 8.769952E-03 1.072816E-05
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8 6.494244E-03 9.557898E-06
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Kpt number 7, with reduced coordinates : 0.000000E+00 5.000000E-01 5.000000E-01
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1 -2.199267E-03 -1.845262E-06
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2 -1.907362E-03 -2.068611E-06
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3 2.869839E-03 6.263882E-06
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4 2.724416E-03 3.694223E-06
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5 -6.413628E-03 -1.344399E-05
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6 -7.343020E-03 -8.214915E-06
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7 6.256258E-03 9.415232E-06
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8 9.405614E-03 1.106651E-05
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Kpt number 8, with reduced coordinates : 5.000000E-01 5.000000E-01 5.000000E-01
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1 -7.504842E-03 -9.594762E-06
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2 -4.391490E-04 -3.780452E-07
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3 7.213379E-03 9.928717E-06
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4 6.298011E-03 8.639389E-06
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5 2.171389E-03 6.806002E-06
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6 5.055552E-03 8.854629E-06
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7 -4.683270E-03 -7.896166E-06
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8 8.426035E-03 1.427114E-05
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-
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- Proc. 0 individual time (sec): cpu= 0.1 wall= 0.2
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================================================================================
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+Total cpu time 0.126 and wall time 0.172 sec
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anaddb : the run completed succesfully.
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