.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 5 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 2 2 2 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 8 qph1l 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 1.000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 1.000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 1.000E+00 0.00000000E+00 0.00000000E+00 5.00000000E-01 1.000E+00 5.00000000E-01 0.00000000E+00 5.00000000E-01 1.000E+00 0.00000000E+00 5.00000000E-01 5.00000000E-01 1.000E+00 5.00000000E-01 5.00000000E-01 5.00000000E-01 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)= -2.1500000 2.1500000 2.1500000 G(1)= 0.0000000 0.2325581 0.2325581 R(2)= 2.1500000 -2.1500000 2.1500000 G(2)= 0.2325581 0.0000000 0.2325581 R(3)= 2.1500000 2.1500000 -2.1500000 G(3)= 0.2325581 0.2325581 0.0000000 Unit cell volume ucvol= 3.9753500E+01 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 DDB file with 8 blocks has been read. ================================================================================ Calculation of the interatomic forces -begin at tcpu 0.029 and twall 0.037 sec 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 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 Phonon frequencies in cm-1 : - 0.000000E+00 0.000000E+00 0.000000E+00 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 Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.00000 Phonon energies in Hartree : 3.080797E-03 4.352642E-03 5.766547E-03 Phonon frequencies in cm-1 : - 6.761567E+02 9.552946E+02 1.265611E+03 Phonon wavevector (reduced coordinates) : 0.00000 0.50000 0.00000 Phonon energies in Hartree : 3.080797E-03 4.352642E-03 5.766547E-03 Phonon frequencies in cm-1 : - 6.761567E+02 9.552946E+02 1.265611E+03 Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.00000 Phonon energies in Hartree : 3.080797E-03 4.352644E-03 5.766547E-03 Phonon frequencies in cm-1 : - 6.761567E+02 9.552950E+02 1.265611E+03 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.50000 Phonon energies in Hartree : 3.080797E-03 4.352642E-03 5.766547E-03 Phonon frequencies in cm-1 : - 6.761567E+02 9.552946E+02 1.265611E+03 Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.50000 Phonon energies in Hartree : 3.080797E-03 4.352644E-03 5.766547E-03 Phonon frequencies in cm-1 : - 6.761567E+02 9.552950E+02 1.265611E+03 Phonon wavevector (reduced coordinates) : 0.00000 0.50000 0.50000 Phonon energies in Hartree : 3.080797E-03 4.352644E-03 5.766547E-03 Phonon frequencies in cm-1 : - 6.761567E+02 9.552950E+02 1.265611E+03 Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.50000 Phonon energies in Hartree : 3.399577E-03 3.399578E-03 3.399578E-03 Phonon frequencies in cm-1 : - 7.461210E+02 7.461211E+02 7.461211E+02 ================================================================================ 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 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 1.250000E-01 3 0.000000E+00 5.000000E-01 0.000000E+00 1.250000E-01 4 5.000000E-01 5.000000E-01 0.000000E+00 1.250000E-01 5 0.000000E+00 0.000000E+00 5.000000E-01 1.250000E-01 6 5.000000E-01 0.000000E+00 5.000000E-01 1.250000E-01 7 0.000000E+00 5.000000E-01 5.000000E-01 1.250000E-01 8 5.000000E-01 5.000000E-01 5.000000E-01 1.250000E-01 Will write phonon DOS in file t53_ep_PDS For checking purposes, write ten values in the present file. Index Energy (in Ha) DOS 1 -1.151422E-06 1.057855E+04 51 6.345553E-04 0.000000E+00 101 1.270262E-03 0.000000E+00 151 1.905969E-03 0.000000E+00 201 2.541676E-03 0.000000E+00 251 3.177382E-03 1.573381E-06 301 3.813089E-03 0.000000E+00 351 4.448796E-03 1.938505E-06 401 5.084502E-03 0.000000E+00 451 5.720209E-03 9.866633E+01 -------------------------------------------------------------------------------- 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 : 2.500000E-01 2.500000E-01 2.500000E-01 1 1.970638E-03 3.463287E-06 2 -3.291344E-03 -5.274903E-06 3 -3.291344E-03 -5.274902E-06 4 -3.291344E-03 -5.274903E-06 Kpt number 2, with reduced coordinates : -2.500000E-01 2.500000E-01 2.500000E-01 1 -1.775400E-03 -2.462430E-06 2 2.646823E-03 4.758163E-06 3 6.495856E-04 1.204686E-06 4 6.495857E-04 1.204686E-06 Kpt number 3, with reduced coordinates : 2.500000E-01 -2.500000E-01 2.500000E-01 1 -1.775400E-03 -2.462430E-06 2 2.646823E-03 4.758163E-06 3 6.495856E-04 1.204686E-06 4 6.495856E-04 1.204686E-06 Kpt number 4, with reduced coordinates : -2.500000E-01 -2.500000E-01 2.500000E-01 1 -1.775400E-03 -2.462430E-06 2 2.646823E-03 4.758163E-06 3 6.495856E-04 1.204686E-06 4 6.495857E-04 1.204686E-06 Kpt number 5, with reduced coordinates : 2.500000E-01 2.500000E-01 -2.500000E-01 1 -1.775400E-03 -2.462430E-06 2 2.646823E-03 4.758163E-06 3 6.495857E-04 1.204686E-06 4 6.495856E-04 1.204686E-06 Kpt number 6, with reduced coordinates : -2.500000E-01 2.500000E-01 -2.500000E-01 1 -1.775400E-03 -2.462430E-06 2 2.646823E-03 4.758163E-06 3 6.495857E-04 1.204686E-06 4 6.495857E-04 1.204686E-06 Kpt number 7, with reduced coordinates : 2.500000E-01 -2.500000E-01 -2.500000E-01 1 -1.775400E-03 -2.462430E-06 2 2.646823E-03 4.758163E-06 3 6.495857E-04 1.204686E-06 4 6.495856E-04 1.204686E-06 Kpt number 8, with reduced coordinates : -2.500000E-01 -2.500000E-01 -2.500000E-01 1 1.970638E-03 3.463287E-06 2 -3.291344E-03 -5.274903E-06 3 -3.291343E-03 -5.274902E-06 4 -3.291344E-03 -5.274903E-06 - - Proc. 0 individual time (sec): cpu= 0.1 wall= 0.1 ================================================================================ +Total cpu time 0.085 and wall time 0.101 sec anaddb : the run completed succesfully.