.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 12h06 ) ================================================================================ -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 ================================================================================ 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 3 blocks has been read. ================================================================================ Computation of the electron-phonon changes to the electronic eigenenergies Homogeneous q point set in the B.Z. Grid q points : 8 1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 3) 0.00000000E+00 5.00000000E-01 0.00000000E+00 4) 5.00000000E-01 5.00000000E-01 0.00000000E+00 5) 0.00000000E+00 0.00000000E+00 5.00000000E-01 6) 5.00000000E-01 0.00000000E+00 5.00000000E-01 7) 0.00000000E+00 5.00000000E-01 5.00000000E-01 8) 5.00000000E-01 5.00000000E-01 5.00000000E-01 symkpt : the number of k-points, thanks to the symmetries, is reduced to 3 . thmeig : list of q wavevectors, with integration weights 1 0.000000E+00 0.000000E+00 0.000000E+00 1.250000E-01 2 5.000000E-01 0.000000E+00 0.000000E+00 5.000000E-01 3 5.000000E-01 5.000000E-01 0.000000E+00 3.750000E-01 Will write phonon DOS in file t54_ep_PDS For checking purposes, write ten values in the present file. Index Energy (in Ha) DOS 1 0.000000E+00 2.820948E+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 4.100336E-03 0.000000E+00 301 4.920403E-03 0.000000E+00 351 5.740470E-03 0.000000E+00 401 6.560537E-03 0.000000E+00 451 7.380604E-03 3.876627E+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 -1.446835E-03 -1.316125E-06 2 3.947702E-03 2.390051E-06 3 4.213310E-03 4.966734E-06 4 4.646521E-03 4.744217E-06 5 -1.370832E-02 -1.386636E-05 6 -6.299381E-03 -6.318135E-06 7 -1.452909E-02 -1.446545E-05 8 6.342405E-03 4.886233E-06 Kpt number 2, with reduced coordinates : 5.000000E-01 0.000000E+00 0.000000E+00 1 -2.842110E-03 -3.010879E-06 2 5.021919E-04 2.027394E-06 3 4.866734E-03 6.613111E-06 4 6.786504E-03 8.671266E-06 5 2.520855E-02 2.468360E-05 6 2.489076E-02 2.429506E-05 7 2.590604E-04 4.554351E-07 8 1.060003E-02 1.856134E-05 Kpt number 3, with reduced coordinates : 0.000000E+00 5.000000E-01 0.000000E+00 1 -6.924807E-03 -7.135127E-06 2 -1.238259E-03 -9.238065E-07 3 4.216679E-03 6.397489E-06 4 5.206433E-03 8.935413E-06 5 6.272497E-03 4.658503E-06 6 7.015022E-03 5.400866E-06 7 -8.629752E-03 -1.350409E-05 8 8.900088E-03 1.419165E-05 Kpt number 4, with reduced coordinates : 5.000000E-01 5.000000E-01 0.000000E+00 1 -9.457738E-04 -9.240162E-07 2 -8.350108E-04 -1.889150E-07 3 6.400756E-03 8.744787E-06 4 3.635685E-03 6.647072E-06 5 -1.159773E-03 1.068101E-06 6 -6.003658E-03 -9.209173E-06 7 2.131124E-03 -5.511299E-06 8 1.355717E-04 -6.673508E-06 Kpt number 5, with reduced coordinates : 0.000000E+00 0.000000E+00 5.000000E-01 1 -7.706375E-03 -7.997828E-06 2 -1.402923E-03 -1.107650E-06 3 2.953629E-03 4.556587E-06 4 5.713690E-03 1.007853E-05 5 5.821032E-04 -3.834314E-06 6 5.105497E-03 3.145689E-06 7 -1.142163E-02 -1.689949E-05 8 8.870447E-03 1.315766E-05 Kpt number 6, with reduced coordinates : 5.000000E-01 0.000000E+00 5.000000E-01 1 -1.464615E-03 -1.507973E-06 2 -1.419951E-03 -8.042349E-07 3 3.439384E-03 5.119502E-06 4 1.855620E-03 5.010698E-06 5 -3.560857E-03 -2.981697E-06 6 -4.634551E-03 -8.549475E-06 7 8.769953E-03 1.072816E-05 8 6.494243E-03 9.557897E-06 Kpt number 7, with reduced coordinates : 0.000000E+00 5.000000E-01 5.000000E-01 1 -2.199267E-03 -1.845262E-06 2 -1.907362E-03 -2.068611E-06 3 2.869838E-03 6.263883E-06 4 2.724420E-03 3.694226E-06 5 -6.413629E-03 -1.344399E-05 6 -7.343020E-03 -8.214914E-06 7 6.256263E-03 9.415235E-06 8 9.405609E-03 1.106650E-05 Kpt number 8, with reduced coordinates : 5.000000E-01 5.000000E-01 5.000000E-01 1 -7.504842E-03 -9.594762E-06 2 -4.391490E-04 -3.780452E-07 3 7.213380E-03 9.928715E-06 4 6.298010E-03 8.639390E-06 5 2.171378E-03 6.805986E-06 6 5.055563E-03 8.854645E-06 7 -4.683270E-03 -7.896166E-06 8 8.426035E-03 1.427114E-05 - - Proc. 0 individual time (sec): cpu= 0.1 wall= 0.1 ================================================================================ +Total cpu time 0.108 and wall time 0.115 sec anaddb : the run completed succesfully.