.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 : ifcflag 1 thmflag 3 Miscellaneous information : asr 1 Interatomic Force Constants Inputs : dipdip 0 dipqua 1 quadqu 1 ifcana 0 ifcout 0 Description of grid 1 : brav 1 ngqpt 1 1 1 nqshft 1 q1shft 0.00000000E+00 0.00000000E+00 0.00000000E+00 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 0.00000000E+00 0.00000000E+00 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)= -4.3000000 4.3000000 4.3000000 G(1)= 0.0000000 0.1162791 0.1162791 R(2)= 4.3000000 -4.3000000 4.3000000 G(2)= 0.1162791 0.0000000 0.1162791 R(3)= 4.3000000 4.3000000 -4.3000000 G(3)= 0.1162791 0.1162791 0.0000000 Unit cell volume ucvol= 3.1802800E+02 bohr^3 Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees Time-reversal symmetry is present Reduced atomic positions [iatom, xred, symbol]: 1) 0.0000000 0.0000000 0.0000000 He 2) 0.5000000 0.0000000 -0.0000000 He 3) 0.0000000 0.5000000 0.0000000 He 4) -0.0000000 -0.0000000 0.5000000 He 5) 0.0000000 0.5000000 0.5000000 He 6) 0.5000000 0.0000000 0.5000000 He 7) 0.5000000 0.5000000 0.0000000 He 8) 0.5000000 0.5000000 0.5000000 He DDB file with 1 blocks has been read. ================================================================================ Calculation of the interatomic forces -begin at tcpu 0.025 and twall 0.031 sec Homogeneous q point set in the B.Z. Grid q points : 1 1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 The interatomic forces have been obtained ================================================================================ Treat the first list of vectors Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000 Phonon energies in Hartree : 0.000000E+00 0.000000E+00 0.000000E+00 3.080795E-03 3.080796E-03 3.080796E-03 3.080796E-03 3.080796E-03 3.080796E-03 3.399578E-03 3.399578E-03 3.399578E-03 4.352643E-03 4.352643E-03 4.352643E-03 4.352644E-03 4.352644E-03 4.352644E-03 5.766542E-03 5.766544E-03 5.766544E-03 5.766545E-03 5.766545E-03 5.766546E-03 Phonon frequencies in cm-1 : - 0.000000E+00 0.000000E+00 0.000000E+00 6.761564E+02 6.761565E+02 - 6.761565E+02 6.761566E+02 6.761566E+02 6.761566E+02 7.461211E+02 - 7.461211E+02 7.461212E+02 9.552946E+02 9.552946E+02 9.552948E+02 - 9.552948E+02 9.552948E+02 9.552949E+02 1.265610E+03 1.265610E+03 - 1.265610E+03 1.265610E+03 1.265610E+03 1.265611E+03 Analysis of degeneracies and characters (maximum tolerance=1.00E-06 a.u.) For each vibration mode, or group of modes if degenerate, the characters are given for each symmetry operation (see the list in the log file). Symmetry characters of vibration mode # 1 degenerate with vibration modes # 2 to 3 3.0 Symmetry characters of vibration mode # 4 degenerate with vibration modes # 5 to 9 6.0 Symmetry characters of vibration mode # 10 degenerate with vibration modes # 11 to 12 3.0 Symmetry characters of vibration mode # 13 degenerate with vibration modes # 14 to 18 6.0 Symmetry characters of vibration mode # 19 degenerate with vibration modes # 20 to 24 6.0 ================================================================================ Computation of the electron-phonon changes to the electronic eigenenergies thmeig : list of q wavevectors, with integration weights 1 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 Will write phonon DOS in file t59_ep_PDS For checking purposes, write ten values in the present file. Index Energy (in Ha) DOS 1 -1.329009E-06 8.462819E+04 51 6.343954E-04 0.000000E+00 101 1.270120E-03 0.000000E+00 151 1.905844E-03 0.000000E+00 201 2.541569E-03 0.000000E+00 251 3.177293E-03 1.313483E-05 301 3.813017E-03 0.000000E+00 351 4.448742E-03 1.591457E-05 401 5.084466E-03 0.000000E+00 451 5.720191E-03 7.864488E+02 -------------------------------------------------------------------------------- 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 : 5.000000E-01 5.000000E-01 5.000000E-01 1 -1.775401E-03 -2.462433E-06 2 -1.775401E-03 -2.462433E-06 3 -1.775401E-03 -2.462433E-06 4 -1.775401E-03 -2.462433E-06 5 -1.775401E-03 -2.462433E-06 6 -1.775401E-03 -2.462433E-06 7 1.970636E-03 3.463285E-06 8 1.970636E-03 3.463285E-06 9 -3.291344E-03 -5.274905E-06 10 -3.291344E-03 -5.274905E-06 11 -3.291344E-03 -5.274904E-06 12 -3.291344E-03 -5.274905E-06 13 -3.291344E-03 -5.274905E-06 14 -3.291344E-03 -5.274904E-06 15 2.646835E-03 4.758183E-06 16 2.646835E-03 4.758183E-06 17 2.646834E-03 4.758182E-06 18 2.646834E-03 4.758182E-06 19 2.646835E-03 4.758183E-06 20 2.646835E-03 4.758184E-06 21 6.495688E-04 1.204658E-06 22 6.495687E-04 1.204658E-06 23 6.495688E-04 1.204658E-06 24 6.495688E-04 1.204658E-06 25 6.495684E-04 1.204658E-06 26 6.495687E-04 1.204658E-06 27 6.495684E-04 1.204658E-06 28 6.495686E-04 1.204658E-06 29 6.495687E-04 1.204658E-06 30 6.495687E-04 1.204658E-06 31 6.495686E-04 1.204658E-06 32 6.495690E-04 1.204659E-06 - - Proc. 0 individual time (sec): cpu= 0.2 wall= 0.2 ================================================================================ +Total cpu time 0.159 and wall time 0.172 sec anaddb : the run completed succesfully.