.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 Miscellaneous information : enunit 2 asr 1 chneut 0 Interatomic Force Constants Inputs : dipdip 0 dipqua 1 quadqu 1 ifcana 1 ifcout 20 natifc 1 atifc 1 Description of grid 1 : brav 2 ngqpt 4 4 4 nqshft 4 q1shft 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.00000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 qrefine 2 2 2 First list of wavevector (reduced coord.) : nph1l 17 qph1l 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.000E+00 1.00000000E-01 1.00000000E-01 0.00000000E+00 1.000E+00 2.00000000E-01 2.00000000E-01 0.00000000E+00 1.000E+00 3.00000000E-01 3.00000000E-01 0.00000000E+00 1.000E+00 4.00000000E-01 4.00000000E-01 0.00000000E+00 1.000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 1.000E+00 4.29000000E-01 4.29000000E-01 8.58000000E-01 1.000E+00 3.58000000E-01 3.58000000E-01 7.16000000E-01 1.000E+00 2.86000000E-01 2.86000000E-01 5.72000000E-01 1.000E+00 2.15000000E-01 2.15000000E-01 4.30000000E-01 1.000E+00 1.43000000E-01 1.43000000E-01 2.86000000E-01 1.000E+00 7.20000000E-02 7.20000000E-02 1.44000000E-01 1.000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.000E+00 1.25000000E-01 1.25000000E-01 1.25000000E-01 1.000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 1.000E+00 3.75000000E-01 3.75000000E-01 3.75000000E-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)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789 R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789 R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789 Unit cell volume ucvol= 1.0974400E+02 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 Al DDB file with 6 blocks has been read. ================================================================================ Calculation of the interatomic forces -begin at tcpu 0.037 and twall 0.044 sec Homogeneous q point set in the B.Z. Grid q points : 16 1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 2) 5.00000000E-01 2.50000000E-01 2.50000000E-01 3) 2.50000000E-01 5.00000000E-01 2.50000000E-01 4) 2.50000000E-01 2.50000000E-01 5.00000000E-01 5) 0.00000000E+00 5.00000000E-01 5.00000000E-01 6) 2.50000000E-01 -1.11022302E-16 -2.50000000E-01 7) 2.50000000E-01 -2.50000000E-01 -1.11022302E-16 8) 5.00000000E-01 0.00000000E+00 5.00000000E-01 9) -1.11022302E-16 2.50000000E-01 -2.50000000E-01 10) -2.50000000E-01 2.50000000E-01 -1.11022302E-16 11) -2.50000000E-01 -2.50000000E-01 -5.00000000E-01 12) 5.00000000E-01 5.00000000E-01 0.00000000E+00 13) -1.11022302E-16 -2.50000000E-01 2.50000000E-01 14) -2.50000000E-01 -1.11022302E-16 2.50000000E-01 15) -2.50000000E-01 -5.00000000E-01 -2.50000000E-01 16) -5.00000000E-01 -2.50000000E-01 -2.50000000E-01 The interatomic forces have been obtained Homogeneous q point set in the B.Z. Grid q points : 128 greater than 80, so only write 20 of them 1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 2) 2.50000000E-01 1.25000000E-01 1.25000000E-01 3) 1.25000000E-01 2.50000000E-01 1.25000000E-01 4) 1.25000000E-01 1.25000000E-01 2.50000000E-01 5) 0.00000000E+00 2.50000000E-01 2.50000000E-01 6) 2.50000000E-01 3.75000000E-01 3.75000000E-01 7) 1.25000000E-01 5.00000000E-01 3.75000000E-01 8) 1.25000000E-01 3.75000000E-01 5.00000000E-01 9) 0.00000000E+00 5.00000000E-01 5.00000000E-01 10) 2.50000000E-01 6.25000000E-01 6.25000000E-01 11) 1.25000000E-01 -2.50000000E-01 -3.75000000E-01 12) 1.25000000E-01 -3.75000000E-01 -2.50000000E-01 13) 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 14) 2.50000000E-01 -1.25000000E-01 -1.25000000E-01 15) 1.25000000E-01 -5.55111512E-17 -1.25000000E-01 16) 1.25000000E-01 -1.25000000E-01 -5.55111512E-17 17) 2.50000000E-01 0.00000000E+00 2.50000000E-01 18) 5.00000000E-01 1.25000000E-01 3.75000000E-01 19) 3.75000000E-01 2.50000000E-01 3.75000000E-01 20) 3.75000000E-01 1.25000000E-01 5.00000000E-01 The interatomic forces have been obtained Analysis of interatomic force constants column 1 is related to the displacement of the generic atom along x, column 2 is related to the displacement of the generic atom along y, column 3 is related to the displacement of the generic atom along z, generic atom number 1 with cartesian coordinates 0.00000000E+00 0.00000000E+00 0.00000000E+00 Third atom defining local coordinates : ib = 1 irpt = 56 1 interaction with atom 1 cell 121 with coordinates 0.000000E+00 0.000000E+00 0.000000E+00 and distance 0.000000E+00 0.02404 0.00000 0.00000 0.00000 0.02404 0.00000 0.00000 0.00000 0.02404 Trace 0.07213 Transformation to local coordinates First local vector : 0.000000 0.707107 -0.707107 Second local vector : -0.816497 -0.408248 -0.408248 Third local vector : -0.577350 0.577350 0.577350 0.02404 0.00000 0.00000 0.00000 0.02404 0.00000 0.00000 0.00000 0.02404 2 interaction with atom 1 cell 44 with coordinates -3.800000E+00 -3.800000E+00 0.000000E+00 and distance 5.374012E+00 -0.00534 -0.00168 0.00000 -0.00168 -0.00534 0.00000 0.00000 0.00000 0.00437 Trace -0.00632 Transformation to local coordinates First local vector : -0.707107 -0.707107 0.000000 Second local vector : 0.707107 -0.707107 0.000000 Third local vector : 0.000000 0.000000 1.000000 -0.00702 0.00000 0.00000 0.00000 -0.00366 0.00000 0.00000 0.00000 0.00437 3 interaction with atom 1 cell 56 with coordinates -3.800000E+00 0.000000E+00 -3.800000E+00 and distance 5.374012E+00 -0.00534 0.00000 -0.00168 0.00000 0.00437 0.00000 -0.00168 0.00000 -0.00534 Trace -0.00632 Transformation to local coordinates First local vector : -0.707107 0.000000 -0.707107 Second local vector : 0.707107 0.000000 -0.707107 Third local vector : 0.000000 -1.000000 -0.000000 -0.00702 0.00000 0.00000 0.00000 -0.00366 0.00000 0.00000 0.00000 0.00437 4 interaction with atom 1 cell 60 with coordinates -3.800000E+00 0.000000E+00 3.800000E+00 and distance 5.374012E+00 -0.00534 0.00000 0.00168 0.00000 0.00437 0.00000 0.00168 0.00000 -0.00534 Trace -0.00632 Transformation to local coordinates First local vector : -0.707107 0.000000 0.707107 Second local vector : 0.707107 0.000000 0.707107 Third local vector : 0.000000 1.000000 -0.000000 -0.00702 0.00000 0.00000 0.00000 -0.00366 0.00000 0.00000 0.00000 0.00437 5 interaction with atom 1 cell 61 with coordinates -3.800000E+00 3.800000E+00 0.000000E+00 and distance 5.374012E+00 -0.00534 0.00168 0.00000 0.00168 -0.00534 0.00000 0.00000 0.00000 0.00437 Trace -0.00632 Transformation to local coordinates First local vector : -0.707107 0.707107 0.000000 Second local vector : 0.707107 0.707107 0.000000 Third local vector : 0.000000 0.000000 -1.000000 -0.00702 0.00000 0.00000 0.00000 -0.00366 0.00000 0.00000 0.00000 0.00437 6 interaction with atom 1 cell 100 with coordinates 0.000000E+00 -3.800000E+00 -3.800000E+00 and distance 5.374012E+00 0.00437 0.00000 0.00000 0.00000 -0.00534 -0.00168 0.00000 -0.00168 -0.00534 Trace -0.00632 Transformation to local coordinates First local vector : 0.000000 -0.707107 -0.707107 Second local vector : 1.000000 0.000000 0.000000 Third local vector : 0.000000 -0.707107 0.707107 -0.00702 0.00000 0.00000 0.00000 0.00437 0.00000 0.00000 0.00000 -0.00366 7 interaction with atom 1 cell 104 with coordinates 0.000000E+00 -3.800000E+00 3.800000E+00 and distance 5.374012E+00 0.00437 0.00000 0.00000 0.00000 -0.00534 0.00168 0.00000 0.00168 -0.00534 Trace -0.00632 Transformation to local coordinates First local vector : 0.000000 -0.707107 0.707107 Second local vector : 1.000000 0.000000 0.000000 Third local vector : -0.000000 0.707107 0.707107 -0.00702 0.00000 0.00000 0.00000 0.00437 0.00000 0.00000 0.00000 -0.00366 8 interaction with atom 1 cell 106 with coordinates 3.800000E+00 -3.800000E+00 0.000000E+00 and distance 5.374012E+00 -0.00534 0.00168 0.00000 0.00168 -0.00534 0.00000 0.00000 0.00000 0.00437 Trace -0.00632 Transformation to local coordinates First local vector : 0.707107 -0.707107 0.000000 Second local vector : 0.707107 0.707107 0.000000 Third local vector : -0.000000 0.000000 1.000000 -0.00702 0.00000 0.00000 0.00000 -0.00366 0.00000 0.00000 0.00000 0.00437 9 interaction with atom 1 cell 118 with coordinates 0.000000E+00 3.800000E+00 -3.800000E+00 and distance 5.374012E+00 0.00437 0.00000 0.00000 0.00000 -0.00534 0.00168 0.00000 0.00168 -0.00534 Trace -0.00632 Transformation to local coordinates First local vector : 0.000000 0.707107 -0.707107 Second local vector : 1.000000 0.000000 0.000000 Third local vector : 0.000000 -0.707107 -0.707107 -0.00702 0.00000 0.00000 0.00000 0.00437 0.00000 0.00000 0.00000 -0.00366 10 interaction with atom 1 cell 119 with coordinates 3.800000E+00 0.000000E+00 -3.800000E+00 and distance 5.374012E+00 -0.00534 0.00000 0.00168 0.00000 0.00437 0.00000 0.00168 0.00000 -0.00534 Trace -0.00632 Transformation to local coordinates First local vector : 0.707107 0.000000 -0.707107 Second local vector : 0.707107 0.000000 0.707107 Third local vector : 0.000000 -1.000000 0.000000 -0.00702 0.00000 0.00000 0.00000 -0.00366 0.00000 0.00000 0.00000 0.00437 11 interaction with atom 1 cell 122 with coordinates 0.000000E+00 3.800000E+00 3.800000E+00 and distance 5.374012E+00 0.00437 0.00000 0.00000 0.00000 -0.00534 -0.00168 0.00000 -0.00168 -0.00534 Trace -0.00632 Transformation to local coordinates First local vector : 0.000000 0.707107 0.707107 Second local vector : 1.000000 0.000000 0.000000 Third local vector : 0.000000 0.707107 -0.707107 -0.00702 0.00000 0.00000 0.00000 0.00437 0.00000 0.00000 0.00000 -0.00366 12 interaction with atom 1 cell 123 with coordinates 3.800000E+00 0.000000E+00 3.800000E+00 and distance 5.374012E+00 -0.00534 0.00000 -0.00168 0.00000 0.00437 0.00000 -0.00168 0.00000 -0.00534 Trace -0.00632 Transformation to local coordinates First local vector : 0.707107 0.000000 0.707107 Second local vector : 0.707107 0.000000 -0.707107 Third local vector : -0.000000 1.000000 0.000000 -0.00702 0.00000 0.00000 0.00000 -0.00366 0.00000 0.00000 0.00000 0.00437 13 interaction with atom 1 cell 124 with coordinates 3.800000E+00 3.800000E+00 0.000000E+00 and distance 5.374012E+00 -0.00534 -0.00168 0.00000 -0.00168 -0.00534 0.00000 0.00000 0.00000 0.00437 Trace -0.00632 Transformation to local coordinates First local vector : 0.707107 0.707107 0.000000 Second local vector : 0.707107 -0.707107 0.000000 Third local vector : 0.000000 0.000000 -1.000000 -0.00702 0.00000 0.00000 0.00000 -0.00366 0.00000 0.00000 0.00000 0.00437 14 interaction with atom 1 cell 58 with coordinates -7.600000E+00 0.000000E+00 0.000000E+00 and distance 7.600000E+00 0.00146 0.00000 0.00000 0.00000 -0.00144 0.00000 0.00000 0.00000 -0.00144 Trace -0.00142 Transformation to local coordinates First local vector : -1.000000 0.000000 0.000000 Second local vector : 0.000000 1.000000 0.000000 Third local vector : 0.000000 0.000000 -1.000000 0.00146 0.00000 0.00000 0.00000 -0.00144 0.00000 0.00000 0.00000 -0.00144 15 interaction with atom 1 cell 103 with coordinates 0.000000E+00 -7.600000E+00 0.000000E+00 and distance 7.600000E+00 -0.00144 0.00000 0.00000 0.00000 0.00146 0.00000 0.00000 0.00000 -0.00144 Trace -0.00142 Transformation to local coordinates First local vector : 0.000000 -1.000000 0.000000 Second local vector : 1.000000 0.000000 0.000000 Third local vector : -0.000000 0.000000 1.000000 0.00146 0.00000 0.00000 0.00000 -0.00144 0.00000 0.00000 0.00000 -0.00144 16 interaction with atom 1 cell 117 with coordinates 0.000000E+00 0.000000E+00 -7.600000E+00 and distance 7.600000E+00 -0.00144 0.00000 0.00000 0.00000 -0.00144 0.00000 0.00000 0.00000 0.00146 Trace -0.00142 Transformation to local coordinates First local vector : 0.000000 0.000000 -1.000000 Second local vector : 1.000000 0.000000 0.000000 Third local vector : 0.000000 -1.000000 0.000000 0.00146 0.00000 0.00000 0.00000 -0.00144 0.00000 0.00000 0.00000 -0.00144 17 interaction with atom 1 cell 125 with coordinates 0.000000E+00 0.000000E+00 7.600000E+00 and distance 7.600000E+00 -0.00144 0.00000 0.00000 0.00000 -0.00144 0.00000 0.00000 0.00000 0.00146 Trace -0.00142 Transformation to local coordinates First local vector : 0.000000 0.000000 1.000000 Second local vector : 1.000000 0.000000 0.000000 Third local vector : 0.000000 1.000000 0.000000 0.00146 0.00000 0.00000 0.00000 -0.00144 0.00000 0.00000 0.00000 -0.00144 18 interaction with atom 1 cell 138 with coordinates 0.000000E+00 7.600000E+00 0.000000E+00 and distance 7.600000E+00 -0.00144 0.00000 0.00000 0.00000 0.00146 0.00000 0.00000 0.00000 -0.00144 Trace -0.00142 Transformation to local coordinates First local vector : 0.000000 1.000000 0.000000 Second local vector : 1.000000 0.000000 0.000000 Third local vector : 0.000000 0.000000 -1.000000 0.00146 0.00000 0.00000 0.00000 -0.00144 0.00000 0.00000 0.00000 -0.00144 19 interaction with atom 1 cell 175 with coordinates 7.600000E+00 0.000000E+00 0.000000E+00 and distance 7.600000E+00 0.00146 0.00000 0.00000 0.00000 -0.00144 0.00000 0.00000 0.00000 -0.00144 Trace -0.00142 Transformation to local coordinates First local vector : 1.000000 0.000000 0.000000 Second local vector : 0.000000 1.000000 0.000000 Third local vector : 0.000000 0.000000 1.000000 0.00146 0.00000 0.00000 0.00000 -0.00144 0.00000 0.00000 0.00000 -0.00144 20 interaction with atom 1 cell 38 with coordinates -7.600000E+00 -3.800000E+00 -3.800000E+00 and distance 9.308061E+00 0.00093 0.00000 0.00000 0.00000 -0.00080 0.00072 0.00000 0.00072 -0.00080 Trace -0.00066 Transformation to local coordinates First local vector : -0.816497 -0.408248 -0.408248 Second local vector : -0.577350 0.577350 0.577350 Third local vector : 0.000000 0.707107 -0.707107 0.00060 0.00047 0.00000 0.00047 0.00026 0.00000 0.00000 0.00000 -0.00152 ================================================================================ 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 energies in meV : - 0.000000E+00 0.000000E+00 0.000000E+00 Phonon frequencies in cm-1 : - 0.000000E+00 0.000000E+00 0.000000E+00 Phonon frequencies in Thz : - 0.000000E+00 0.000000E+00 0.000000E+00 Phonon energies in Kelvin : - 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 -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) : 0.10000 0.10000 0.00000 Phonon energies in Hartree : 1.205590E-04 3.036315E-04 3.036315E-04 Phonon energies in meV : - 3.280576E+00 8.262235E+00 8.262235E+00 Phonon frequencies in cm-1 : - 2.645963E+01 6.663942E+01 6.663942E+01 Phonon frequencies in Thz : - 7.932399E-01 1.997800E+00 1.997800E+00 Phonon energies in Kelvin : - 3.806946E+01 9.587914E+01 9.587914E+01 Speed of sound for this q and mode: in atomic units: 0.7291270699E-03 in units km/s: 1.59510 Partial Debye temperature for this q and mode: in atomic units: 0.5935991801E-03 in SI units K : 187.44357 Speed of sound for this q and mode: in atomic units: 0.1836329554E-02 in units km/s: 4.01732 Partial Debye temperature for this q and mode: in atomic units: 0.1494998283E-02 in SI units K : 472.08256 Speed of sound for this q and mode: in atomic units: 0.1836329554E-02 in units km/s: 4.01732 Partial Debye temperature for this q and mode: in atomic units: 0.1494998283E-02 in SI units K : 472.08256 Phonon wavevector (reduced coordinates) : 0.20000 0.20000 0.00000 Phonon energies in Hartree : -1.932078E-04 3.374067E-04 3.374067E-04 Phonon energies in meV : - -5.257453E+00 9.181304E+00 9.181304E+00 Phonon frequencies in cm-1 : - -4.240422E+01 7.405221E+01 7.405221E+01 Phonon frequencies in Thz : - -1.271246E+00 2.220030E+00 2.220030E+00 Phonon energies in Kelvin : - -6.101013E+01 1.065445E+02 1.065445E+02 Phonon wavevector (reduced coordinates) : 0.30000 0.30000 0.00000 Phonon energies in Hartree : 3.847404E-04 3.847404E-04 8.223009E-04 Phonon energies in meV : - 1.046932E+01 1.046932E+01 2.237595E+01 Phonon frequencies in cm-1 : - 8.444076E+01 8.444076E+01 1.804742E+02 Phonon frequencies in Thz : - 2.531470E+00 2.531470E+00 5.410480E+00 Phonon energies in Kelvin : - 1.214913E+02 1.214913E+02 2.596618E+02 Phonon wavevector (reduced coordinates) : 0.40000 0.40000 0.00000 Phonon energies in Hartree : 4.414850E-04 4.414850E-04 1.313956E-03 Phonon energies in meV : - 1.201342E+01 1.201342E+01 3.575456E+01 Phonon frequencies in cm-1 : - 9.689476E+01 9.689476E+01 2.883800E+02 Phonon frequencies in Thz : - 2.904832E+00 2.904832E+00 8.645416E+00 Phonon energies in Kelvin : - 1.394098E+02 1.394098E+02 4.149140E+02 Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.00000 Phonon energies in Hartree : 3.702297E-04 3.702297E-04 1.413109E-03 Phonon energies in meV : - 1.007446E+01 1.007446E+01 3.845264E+01 Phonon frequencies in cm-1 : - 8.125602E+01 8.125602E+01 3.101415E+02 Phonon frequencies in Thz : - 2.435994E+00 2.435994E+00 9.297808E+00 Phonon energies in Kelvin : - 1.169091E+02 1.169091E+02 4.462239E+02 Phonon wavevector (reduced coordinates) : 0.42900 0.42900 0.85800 Phonon energies in Hartree : 4.238032E-04 4.881808E-04 1.365213E-03 Phonon energies in meV : - 1.153227E+01 1.328407E+01 3.714932E+01 Phonon frequencies in cm-1 : - 9.301406E+01 1.071433E+02 2.996295E+02 Phonon frequencies in Thz : - 2.788491E+00 3.212075E+00 8.982667E+00 Phonon energies in Kelvin : - 1.338263E+02 1.541551E+02 4.310995E+02 Phonon wavevector (reduced coordinates) : 0.35800 0.35800 0.71600 Phonon energies in Hartree : 4.867107E-04 5.616880E-04 1.217894E-03 Phonon energies in meV : - 1.324407E+01 1.528431E+01 3.314058E+01 Phonon frequencies in cm-1 : - 1.068206E+02 1.232763E+02 2.672969E+02 Phonon frequencies in Thz : - 3.202402E+00 3.695729E+00 8.013358E+00 Phonon energies in Kelvin : - 1.536909E+02 1.773668E+02 3.845801E+02 Phonon wavevector (reduced coordinates) : 0.28600 0.28600 0.57200 Phonon energies in Hartree : 5.312970E-04 6.456200E-04 1.010612E-03 Phonon energies in meV : - 1.445733E+01 1.756821E+01 2.750016E+01 Phonon frequencies in cm-1 : - 1.166062E+02 1.416972E+02 2.218038E+02 Phonon frequencies in Thz : - 3.495766E+00 4.247975E+00 6.649510E+00 Phonon energies in Kelvin : - 1.677701E+02 2.038704E+02 3.191258E+02 Phonon wavevector (reduced coordinates) : 0.21500 0.21500 0.43000 Phonon energies in Hartree : 5.081795E-04 6.275570E-04 7.169680E-04 Phonon energies in meV : - 1.382827E+01 1.707670E+01 1.950969E+01 Phonon frequencies in cm-1 : - 1.115325E+02 1.377329E+02 1.573563E+02 Phonon frequencies in Thz : - 3.343661E+00 4.129127E+00 4.717423E+00 Phonon energies in Kelvin : - 1.604702E+02 1.981666E+02 2.264003E+02 Phonon wavevector (reduced coordinates) : 0.14300 0.14300 0.28600 Phonon energies in Hartree : 3.933528E-04 4.515691E-04 4.831841E-04 Phonon energies in meV : - 1.070367E+01 1.228782E+01 1.314811E+01 Phonon frequencies in cm-1 : - 8.633095E+01 9.910796E+01 1.060466E+02 Phonon frequencies in Thz : - 2.588137E+00 2.971182E+00 3.179199E+00 Phonon energies in Kelvin : - 1.242108E+02 1.425941E+02 1.525773E+02 Phonon wavevector (reduced coordinates) : 0.07200 0.07200 0.14400 Phonon energies in Hartree : 2.326749E-04 3.170878E-04 3.372542E-04 Phonon energies in meV : - 6.331405E+00 8.628399E+00 9.177154E+00 Phonon frequencies in cm-1 : - 5.106623E+01 6.959274E+01 7.401875E+01 Phonon frequencies in Thz : - 1.530927E+00 2.086338E+00 2.219026E+00 Phonon energies in Kelvin : - 7.347282E+01 1.001283E+02 1.064963E+02 Speed of sound for this q and mode: in atomic units: 0.1381992488E-02 in units km/s: 3.02337 Partial Debye temperature for this q and mode: in atomic units: 0.1125111989E-02 in SI units K : 355.28184 Speed of sound for this q and mode: in atomic units: 0.1883370704E-02 in units km/s: 4.12023 Partial Debye temperature for this q and mode: in atomic units: 0.1533295570E-02 in SI units K : 484.17587 Speed of sound for this q and mode: in atomic units: 0.2003150764E-02 in units km/s: 4.38228 Partial Debye temperature for this q and mode: in atomic units: 0.1630811281E-02 in SI units K : 514.96886 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000 Phonon energies in Hartree : 0.000000E+00 0.000000E+00 0.000000E+00 Phonon energies in meV : - 0.000000E+00 0.000000E+00 0.000000E+00 Phonon frequencies in cm-1 : - 0.000000E+00 0.000000E+00 0.000000E+00 Phonon frequencies in Thz : - 0.000000E+00 0.000000E+00 0.000000E+00 Phonon energies in Kelvin : - 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 -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) : 0.12500 0.12500 0.12500 Phonon energies in Hartree : 3.047695E-04 3.047695E-04 3.606299E-04 Phonon energies in meV : - 8.293199E+00 8.293199E+00 9.813237E+00 Phonon frequencies in cm-1 : - 6.688916E+01 6.688916E+01 7.914910E+01 Phonon frequencies in Thz : - 2.005287E+00 2.005287E+00 2.372830E+00 Phonon energies in Kelvin : - 9.623847E+01 9.623847E+01 1.138778E+02 Speed of sound for this q and mode: in atomic units: 0.1702685846E-02 in units km/s: 3.72495 Partial Debye temperature for this q and mode: in atomic units: 0.1386195855E-02 in SI units K : 437.72551 Speed of sound for this q and mode: in atomic units: 0.1702685846E-02 in units km/s: 3.72495 Partial Debye temperature for this q and mode: in atomic units: 0.1386195855E-02 in SI units K : 437.72551 Speed of sound for this q and mode: in atomic units: 0.2014766671E-02 in units km/s: 4.40769 Partial Debye temperature for this q and mode: in atomic units: 0.1640268059E-02 in SI units K : 517.95507 Phonon wavevector (reduced coordinates) : 0.25000 0.25000 0.25000 Phonon energies in Hartree : 4.944388E-04 4.947345E-04 4.947345E-04 Phonon energies in meV : - 1.345436E+01 1.346241E+01 1.346241E+01 Phonon frequencies in cm-1 : - 1.085168E+02 1.085817E+02 1.085817E+02 Phonon frequencies in Thz : - 3.253251E+00 3.255196E+00 3.255196E+00 Phonon energies in Kelvin : - 1.561312E+02 1.562246E+02 1.562246E+02 Phonon wavevector (reduced coordinates) : 0.37500 0.37500 0.37500 Phonon energies in Hartree : 4.809031E-04 4.809031E-04 1.006750E-03 Phonon energies in meV : - 1.308604E+01 1.308604E+01 2.739505E+01 Phonon frequencies in cm-1 : - 1.055460E+02 1.055460E+02 2.209560E+02 Phonon frequencies in Thz : - 3.164191E+00 3.164191E+00 6.624094E+00 Phonon energies in Kelvin : - 1.518570E+02 1.518570E+02 3.179060E+02 Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.50000 Phonon energies in Hartree : 3.984722E-04 3.984722E-04 1.340991E-03 Phonon energies in meV : - 1.084298E+01 1.084298E+01 3.649023E+01 Phonon frequencies in cm-1 : - 8.745453E+01 8.745453E+01 2.943136E+02 Phonon frequencies in Thz : - 2.621821E+00 2.621821E+00 8.823300E+00 Phonon energies in Kelvin : - 1.258274E+02 1.258274E+02 4.234511E+02 - - Proc. 0 individual time (sec): cpu= 0.1 wall= 0.1 ================================================================================ +Total cpu time 0.070 and wall time 0.093 sec anaddb : the run completed succesfully.