.Version 9.11.2 of ANADDB .(MPI version, prepared for a x86_64_linux_gnu9.3 computer) .Copyright (C) 1998-2024 ABINIT group . ANADDB 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 : Sat 15 Jul 2023. - ( at 12h03 ) ================================================================================ -outvars_anaddb: echo values of input variables ---------------------- Flags : thmflag 7 Miscellaneous information : asr 1 Thermal information : nchan 800 nwchan 10 dostol 2.50000000E-01 thmtol 2.50000000E-01 ntemper 10 temperinc 1.00000000E+02 tempermin 1.00000000E+02 Description of grid 2 (Fourier interp. or BZ sampling): ng2qpt 0 0 0 ngrids 4 q2shft 0.00000000E+00 0.00000000E+00 0.00000000E+00 First list of wavevector (reduced coord.) : nph1l 1 qph1l 5.00000000E-01 5.00000000E-01 0.00000000E+00 1.000E+00 ================================================================================ read the DDB information and perform some checks ==== Info on the Cryst% object ==== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 3.3517340 3.3517340 G(1)= -0.1491765 0.1491765 0.1491765 R(2)= 3.3517340 0.0000000 3.3517340 G(2)= 0.1491765 -0.1491765 0.1491765 R(3)= 3.3517340 3.3517340 0.0000000 G(3)= 0.1491765 0.1491765 -0.1491765 Unit cell volume ucvol= 7.5307571E+01 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees Time-reversal symmetry is present Reduced atomic positions [iatom, xred, symbol]: 1) 0.0000000 0.0000000 0.0000000 C 2) 0.2500000 0.2500000 0.2500000 C DDB file with 2 blocks has been read. ================================================================================ Treat the first list of vectors Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.00000 Phonon energies in Hartree : 2.879888E-03 2.879888E-03 5.131436E-03 5.131436E-03 5.522700E-03 5.522700E-03 Phonon frequencies in cm-1 : - 6.320624E+02 6.320624E+02 1.126220E+03 1.126220E+03 1.212093E+03 - 1.212093E+03 ================================================================================ Computation of the electron-phonon changes to the electronic eigenenergies Homogeneous q point set in the B.Z. Grid q points : 4 1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 2) 5.00000000E-01 5.00000000E-01 0.00000000E+00 3) 5.00000000E-01 0.00000000E+00 5.00000000E-01 4) 0.00000000E+00 5.00000000E-01 5.00000000E-01 symkpt : the number of k-points, thanks to the symmetries, is reduced to 2 . thmeig : list of q wavevectors, with integration weights 1 0.000000E+00 0.000000E+00 0.000000E+00 2.500000E-01 2 5.000000E-01 5.000000E-01 0.000000E+00 7.500000E-01 Will write phonon DOS in file t40_ep_PDS For checking purposes, write ten values in the present file. Index Energy (in Ha) DOS 1 0.000000E+00 4.231422E+04 51 8.200671E-04 0.000000E+00 101 1.640134E-03 0.000000E+00 151 2.460201E-03 0.000000E+00 201 3.280268E-03 0.000000E+00 251 4.100335E-03 0.000000E+00 301 4.920402E-03 0.000000E+00 351 5.740469E-03 0.000000E+00 401 6.560536E-03 0.000000E+00 451 7.380603E-03 5.813550E+00 -------------------------------------------------------------------------------- Electron-phonon change of electronic structure. The temperature-dependent values are written in the _TBS file. Here follows, for each electronic wavevector and band : zero-point renormalisation (Ha) and linear slope (Ha/Kelvin) Kpt number 1, with reduced coordinates : 0.000000E+00 0.000000E+00 0.000000E+00 1 -1.104753E-03 -1.038978E-06 2 7.937927E-04 2.357161E-07 3 1.611987E-05 -1.794943E-06 4 1.015559E-03 8.147738E-07 5 1.307717E-02 1.727064E-05 6 2.238836E-02 2.932838E-05 7 1.323180E-02 1.747087E-05 8 -1.615824E-02 -2.220762E-05 Kpt number 2, with reduced coordinates : 5.000000E-01 0.000000E+00 0.000000E+00 1 -2.618427E-03 -2.793713E-06 2 1.447475E-03 2.081279E-06 3 6.116098E-04 1.608406E-06 4 6.363511E-04 1.657650E-06 5 -1.045356E-02 -1.377664E-05 6 -1.025677E-02 -1.351685E-05 7 1.453568E-02 1.763504E-05 8 4.291345E-03 6.245258E-06 Kpt number 3, with reduced coordinates : 0.000000E+00 5.000000E-01 0.000000E+00 1 -2.618426E-03 -2.793712E-06 2 1.447474E-03 2.081278E-06 3 5.853239E-04 1.556074E-06 4 6.626373E-04 1.709983E-06 5 -9.515103E-03 -1.253770E-05 6 -1.119522E-02 -1.475578E-05 7 1.453568E-02 1.763504E-05 8 4.291345E-03 6.245258E-06 Kpt number 4, with reduced coordinates : 5.000000E-01 5.000000E-01 0.000000E+00 1 -6.446594E-04 -4.393009E-07 2 -6.446594E-04 -4.393009E-07 3 -1.183371E-03 -2.954759E-07 4 -1.183371E-03 -2.954758E-07 5 -2.231949E-02 -2.533709E-05 6 -2.231949E-02 -2.533709E-05 7 -7.570737E-03 -2.518109E-05 8 -7.570737E-03 -2.518109E-05 Kpt number 5, with reduced coordinates : 0.000000E+00 0.000000E+00 5.000000E-01 1 -2.618430E-03 -2.793716E-06 2 1.447477E-03 2.081281E-06 3 7.637821E-04 1.911359E-06 4 4.841801E-04 1.354699E-06 5 -1.642141E-02 -2.165536E-05 6 -4.288934E-03 -5.638150E-06 7 1.453568E-02 1.763504E-05 8 4.291343E-03 6.245256E-06 Kpt number 6, with reduced coordinates : 5.000000E-01 0.000000E+00 5.000000E-01 1 -1.012551E-03 -8.267935E-07 2 -1.012537E-03 -8.267770E-07 3 7.219516E-04 1.843313E-06 4 7.219530E-04 1.843315E-06 5 -2.857096E-03 -4.807581E-06 6 -2.857084E-03 -4.807567E-06 7 3.169489E-03 4.165873E-06 8 3.169493E-03 4.165877E-06 Kpt number 7, with reduced coordinates : 0.000000E+00 5.000000E-01 5.000000E-01 1 -1.012549E-03 -8.267914E-07 2 -1.012539E-03 -8.267795E-07 3 7.219519E-04 1.843314E-06 4 7.219529E-04 1.843315E-06 5 -2.857094E-03 -4.807579E-06 6 -2.857086E-03 -4.807569E-06 7 3.169490E-03 4.165874E-06 8 3.169492E-03 4.165877E-06 Kpt number 8, with reduced coordinates : 5.000000E-01 5.000000E-01 5.000000E-01 1 -2.618423E-03 -2.793708E-06 2 1.447472E-03 2.081276E-06 3 4.876904E-04 1.361696E-06 4 7.602693E-04 1.904359E-06 5 -4.482353E-03 -5.893497E-06 6 -1.622795E-02 -2.139995E-05 7 1.453568E-02 1.763504E-05 8 4.291346E-03 6.245259E-06 - - Proc. 0 individual time (sec): cpu= 0.1 wall= 0.1 ================================================================================ +Total cpu time 0.112 and wall time 0.128 sec anaddb : the run completed succesfully.