.Version 8.5.3 of ANADDB .(MPI version, prepared for a x86_64_darwin16.7.0_gnu7.1 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 : Mon 28 Aug 2017. - ( at 10h28 ) ================================================================================ -outvars_anaddb: echo values of input variables ---------------------- Flags : ifcflag 1 Miscellaneous information : asr 1 chneut 0 Interatomic Force Constants Inputs : dipdip 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 First list of wavevector (reduced coord.) : nph1l 8 qph1l 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 1.000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 1.000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 1.000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 1.000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 1.000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 1.000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 1.000E+00 ================================================================================ read the DDB information and perform some checks 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 Now the whole DDB is in central memory ================================================================================ Calculation of the interatomic forces -begin at tcpu 0.017 and twall 0.017 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 7.660123E-03 7.660123E-03 7.660123E-03 Phonon frequencies in cm-1 : - 0.000000E+00 0.000000E+00 0.000000E+00 1.681203E+03 1.681203E+03 - 1.681203E+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 -3.0 -1.0 1.0 -1.0 1.0 -1.0 1.0 1.0 -1.0 -1.0 1.0 1.0 -1.0 -1.0 1.0 -0.0 0.0 -0.0 0.0 0.0 -0.0 -0.0 0.0 1.0 -1.0 -1.0 1.0 -1.0 1.0 1.0 -1.0 -0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 -0.0 1.0 -1.0 1.0 -1.0 -1.0 1.0 -1.0 1.0 Symmetry characters of vibration mode # 4 degenerate with vibration modes # 5 to 6 3.0 3.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 1.0 1.0 -1.0 -1.0 1.0 1.0 -1.0 -1.0 -0.0 -0.0 0.0 0.0 -0.0 -0.0 0.0 0.0 1.0 1.0 -1.0 -1.0 -1.0 -1.0 1.0 1.0 -0.0 -0.0 -0.0 -0.0 0.0 0.0 0.0 0.0 1.0 1.0 1.0 1.0 -1.0 -1.0 -1.0 -1.0 Phonon wavevector (reduced coordinates) : 0.25000 0.00000 0.00000 Phonon energies in Hartree : 1.537137E-03 1.537137E-03 3.638866E-03 7.400007E-03 7.492179E-03 7.492179E-03 Phonon frequencies in cm-1 : - 3.373627E+02 3.373627E+02 7.986389E+02 1.624114E+03 1.644343E+03 - 1.644343E+03 Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.00000 Phonon energies in Hartree : 2.230086E-03 2.230086E-03 6.131419E-03 6.303262E-03 7.303446E-03 7.303446E-03 Phonon frequencies in cm-1 : - 4.894473E+02 4.894473E+02 1.345691E+03 1.383406E+03 1.602921E+03 - 1.602921E+03 Phonon wavevector (reduced coordinates) : 0.25000 0.25000 0.00000 Phonon energies in Hartree : 2.409896E-03 2.409896E-03 3.501145E-03 7.436426E-03 7.449835E-03 7.449835E-03 Phonon frequencies in cm-1 : - 5.289110E+02 5.289110E+02 7.684126E+02 1.632107E+03 1.635050E+03 - 1.635050E+03 Phonon wavevector (reduced coordinates) : 0.50000 0.25000 0.00000 Phonon energies in Hartree : 2.730052E-03 3.432607E-03 5.411419E-03 6.614008E-03 7.094314E-03 7.263685E-03 Phonon frequencies in cm-1 : - 5.991772E+02 7.533702E+02 1.187669E+03 1.451607E+03 1.557022E+03 - 1.594195E+03 Phonon wavevector (reduced coordinates) : -0.25000 0.25000 0.00000 Phonon energies in Hartree : 2.292964E-03 3.648892E-03 4.632564E-03 6.600038E-03 7.271955E-03 7.327972E-03 Phonon frequencies in cm-1 : - 5.032473E+02 8.008393E+02 1.016730E+03 1.448541E+03 1.596010E+03 - 1.608304E+03 Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.00000 Phonon energies in Hartree : 3.215707E-03 3.215707E-03 6.413056E-03 6.413056E-03 6.849130E-03 6.849130E-03 Phonon frequencies in cm-1 : - 7.057661E+02 7.057661E+02 1.407503E+03 1.407503E+03 1.503210E+03 - 1.503210E+03 Phonon wavevector (reduced coordinates) : -0.25000 0.50000 0.25000 Phonon energies in Hartree : 3.795932E-03 3.795932E-03 5.796633E-03 5.796633E-03 7.047511E-03 7.047511E-03 Phonon frequencies in cm-1 : - 8.331107E+02 8.331107E+02 1.272214E+03 1.272214E+03 1.546750E+03 - 1.546750E+03 ================================================================================ Treat the first list of vectors - - Proc. 0 individual time (sec): cpu= 0.0 wall= 0.0 ================================================================================ +Total cpu time 0.038 and wall time 0.039 sec anaddb : the run completed succesfully.