mirror of https://github.com/abinit/abinit.git
202 lines
8.3 KiB
Plaintext
202 lines
8.3 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 19h11 )
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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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First list of wavevector (reduced coord.) :
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nph1l 1
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qph1l
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5.00000000E-01 5.00000000E-01 0.00000000E+00 1.000E+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 2 blocks has been read.
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================================================================================
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Treat the first list of vectors
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Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.00000
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Phonon energies in Hartree :
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2.879888E-03 2.879888E-03 5.131436E-03 5.131436E-03 5.522700E-03
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5.522700E-03
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Phonon frequencies in cm-1 :
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- 6.320624E+02 6.320624E+02 1.126220E+03 1.126220E+03 1.212093E+03
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- 1.212093E+03
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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 : 4
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1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
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2) 5.00000000E-01 5.00000000E-01 0.00000000E+00
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3) 5.00000000E-01 0.00000000E+00 5.00000000E-01
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4) 0.00000000E+00 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 2 .
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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 2.500000E-01
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2 5.000000E-01 5.000000E-01 0.000000E+00 7.500000E-01
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Will write phonon DOS in file t40_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 4.231422E+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 4.100335E-03 0.000000E+00
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301 4.920402E-03 0.000000E+00
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351 5.740469E-03 0.000000E+00
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401 6.560536E-03 0.000000E+00
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451 7.380603E-03 5.813550E+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 -1.104753E-03 -1.038978E-06
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2 7.937924E-04 2.357154E-07
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3 1.612009E-05 -1.794942E-06
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4 1.015559E-03 8.147739E-07
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5 1.307714E-02 1.727060E-05
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6 2.238837E-02 2.932839E-05
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7 1.323182E-02 1.747090E-05
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8 -1.615824E-02 -2.220762E-05
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Kpt number 2, with reduced coordinates : 5.000000E-01 0.000000E+00 0.000000E+00
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1 -2.618427E-03 -2.793713E-06
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2 1.447475E-03 2.081279E-06
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3 6.116098E-04 1.608406E-06
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4 6.363510E-04 1.657650E-06
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5 -1.045356E-02 -1.377664E-05
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6 -1.025677E-02 -1.351684E-05
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7 1.453568E-02 1.763504E-05
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8 4.291345E-03 6.245258E-06
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Kpt number 3, with reduced coordinates : 0.000000E+00 5.000000E-01 0.000000E+00
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1 -2.618426E-03 -2.793712E-06
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2 1.447474E-03 2.081278E-06
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3 5.853239E-04 1.556074E-06
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4 6.626373E-04 1.709983E-06
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5 -9.515114E-03 -1.253771E-05
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6 -1.119521E-02 -1.475576E-05
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7 1.453568E-02 1.763504E-05
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8 4.291345E-03 6.245258E-06
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Kpt number 4, with reduced coordinates : 5.000000E-01 5.000000E-01 0.000000E+00
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1 -6.446594E-04 -4.393009E-07
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2 -6.446594E-04 -4.393009E-07
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3 -1.183371E-03 -2.954759E-07
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4 -1.183371E-03 -2.954758E-07
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5 -2.231949E-02 -2.533709E-05
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6 -2.231949E-02 -2.533709E-05
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7 -7.570737E-03 -2.518109E-05
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8 -7.570737E-03 -2.518109E-05
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Kpt number 5, with reduced coordinates : 0.000000E+00 0.000000E+00 5.000000E-01
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1 -2.618430E-03 -2.793716E-06
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2 1.447477E-03 2.081281E-06
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3 7.637821E-04 1.911359E-06
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4 4.841801E-04 1.354699E-06
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5 -1.642142E-02 -2.165536E-05
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6 -4.288931E-03 -5.638145E-06
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7 1.453568E-02 1.763504E-05
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8 4.291343E-03 6.245256E-06
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Kpt number 6, with reduced coordinates : 5.000000E-01 0.000000E+00 5.000000E-01
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1 -1.012551E-03 -8.267935E-07
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2 -1.012537E-03 -8.267770E-07
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3 7.219516E-04 1.843313E-06
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4 7.219530E-04 1.843315E-06
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5 -2.857096E-03 -4.807581E-06
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6 -2.857084E-03 -4.807567E-06
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7 3.169489E-03 4.165873E-06
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8 3.169493E-03 4.165877E-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 -1.012549E-03 -8.267914E-07
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2 -1.012539E-03 -8.267795E-07
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3 7.219519E-04 1.843314E-06
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4 7.219529E-04 1.843315E-06
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5 -2.857094E-03 -4.807579E-06
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6 -2.857086E-03 -4.807569E-06
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7 3.169490E-03 4.165874E-06
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8 3.169492E-03 4.165877E-06
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Kpt number 8, with reduced coordinates : 5.000000E-01 5.000000E-01 5.000000E-01
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1 -2.618423E-03 -2.793708E-06
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2 1.447472E-03 2.081276E-06
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3 4.876903E-04 1.361696E-06
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4 7.602694E-04 1.904360E-06
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5 -4.482364E-03 -5.893512E-06
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6 -1.622794E-02 -2.139994E-05
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7 1.453568E-02 1.763504E-05
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8 4.291346E-03 6.245259E-06
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-
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- Proc. 0 individual time (sec): cpu= 0.1 wall= 0.1
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================================================================================
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+Total cpu time 0.104 and wall time 0.108 sec
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anaddb : the run completed succesfully.
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