.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 1 q1shft 0.00000000E+00 0.00000000E+00 0.00000000E+00 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 0.036 and twall 0.042 sec Homogeneous q point set in the B.Z. Grid q points : 32 1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 2) 0.00000000E+00 2.50000000E-01 2.50000000E-01 3) 0.00000000E+00 5.00000000E-01 5.00000000E-01 4) 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 5) 2.50000000E-01 0.00000000E+00 2.50000000E-01 6) 2.50000000E-01 2.50000000E-01 5.00000000E-01 7) 2.50000000E-01 -2.50000000E-01 -1.11022302E-16 8) 5.00000000E-01 0.00000000E+00 5.00000000E-01 9) -2.50000000E-01 0.00000000E+00 -2.50000000E-01 10) -2.50000000E-01 2.50000000E-01 -1.11022302E-16 11) -2.50000000E-01 -2.50000000E-01 -5.00000000E-01 12) 2.50000000E-01 2.50000000E-01 0.00000000E+00 13) 2.50000000E-01 5.00000000E-01 2.50000000E-01 14) 2.50000000E-01 7.50000000E-01 5.00000000E-01 15) 2.50000000E-01 -1.11022302E-16 -2.50000000E-01 16) 5.00000000E-01 2.50000000E-01 2.50000000E-01 17) 5.00000000E-01 5.00000000E-01 5.00000000E-01 18) 5.00000000E-01 -1.11022302E-16 -1.11022302E-16 19) 7.50000000E-01 2.50000000E-01 5.00000000E-01 20) -1.11022302E-16 2.50000000E-01 -2.50000000E-01 21) -1.11022302E-16 5.00000000E-01 -1.11022302E-16 22) -1.11022302E-16 -1.11022302E-16 -5.00000000E-01 23) 5.00000000E-01 5.00000000E-01 0.00000000E+00 24) 5.00000000E-01 7.50000000E-01 2.50000000E-01 25) 5.00000000E-01 2.50000000E-01 -2.50000000E-01 26) 7.50000000E-01 5.00000000E-01 2.50000000E-01 27) 2.50000000E-01 5.00000000E-01 -2.50000000E-01 28) -2.50000000E-01 -2.50000000E-01 0.00000000E+00 29) -2.50000000E-01 -1.11022302E-16 2.50000000E-01 30) -2.50000000E-01 -5.00000000E-01 -2.50000000E-01 31) -1.11022302E-16 -2.50000000E-01 2.50000000E-01 32) -5.00000000E-01 -2.50000000E-01 -2.50000000E-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 = 13 1 interaction with atom 1 cell 40 with coordinates 0.000000E+00 0.000000E+00 0.000000E+00 and distance 0.000000E+00 0.02033 0.00000 0.00000 0.00000 0.02033 0.00000 0.00000 0.00000 0.02033 Trace 0.06098 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 0.02033 0.00000 0.00000 0.00000 0.02033 0.00000 0.00000 0.00000 0.02033 2 interaction with atom 1 cell 8 with coordinates -3.800000E+00 -3.800000E+00 0.000000E+00 and distance 5.374012E+00 -0.00296 -0.00384 0.00000 -0.00384 -0.00296 0.00000 0.00000 0.00000 0.00157 Trace -0.00434 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 -0.00680 0.00000 0.00000 0.00000 0.00088 0.00000 0.00000 0.00000 0.00157 3 interaction with atom 1 cell 13 with coordinates -3.800000E+00 0.000000E+00 -3.800000E+00 and distance 5.374012E+00 -0.00296 0.00000 -0.00384 0.00000 0.00157 0.00000 -0.00384 0.00000 -0.00296 Trace -0.00434 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 -0.00680 0.00000 0.00000 0.00000 0.00088 0.00000 0.00000 0.00000 0.00157 4 interaction with atom 1 cell 17 with coordinates -3.800000E+00 0.000000E+00 3.800000E+00 and distance 5.374012E+00 -0.00296 0.00000 0.00384 0.00000 0.00157 0.00000 0.00384 0.00000 -0.00296 Trace -0.00434 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 -0.00680 0.00000 0.00000 0.00000 0.00088 0.00000 0.00000 0.00000 0.00157 5 interaction with atom 1 cell 18 with coordinates -3.800000E+00 3.800000E+00 0.000000E+00 and distance 5.374012E+00 -0.00296 0.00384 0.00000 0.00384 -0.00296 0.00000 0.00000 0.00000 0.00157 Trace -0.00434 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 -0.00680 0.00000 0.00000 0.00000 0.00088 0.00000 0.00000 0.00000 0.00157 6 interaction with atom 1 cell 27 with coordinates 0.000000E+00 -3.800000E+00 -3.800000E+00 and distance 5.374012E+00 0.00157 0.00000 0.00000 0.00000 -0.00296 -0.00384 0.00000 -0.00384 -0.00296 Trace -0.00434 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 -0.00680 0.00000 0.00000 0.00000 0.00157 0.00000 0.00000 0.00000 0.00088 7 interaction with atom 1 cell 31 with coordinates 0.000000E+00 -3.800000E+00 3.800000E+00 and distance 5.374012E+00 0.00157 0.00000 0.00000 0.00000 -0.00296 0.00384 0.00000 0.00384 -0.00296 Trace -0.00434 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 -0.00680 0.00000 0.00000 0.00000 0.00157 0.00000 0.00000 0.00000 0.00088 8 interaction with atom 1 cell 33 with coordinates 3.800000E+00 -3.800000E+00 0.000000E+00 and distance 5.374012E+00 -0.00296 0.00384 0.00000 0.00384 -0.00296 0.00000 0.00000 0.00000 0.00157 Trace -0.00434 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 -0.00680 0.00000 0.00000 0.00000 0.00088 0.00000 0.00000 0.00000 0.00157 9 interaction with atom 1 cell 37 with coordinates 0.000000E+00 3.800000E+00 -3.800000E+00 and distance 5.374012E+00 0.00157 0.00000 0.00000 0.00000 -0.00296 0.00384 0.00000 0.00384 -0.00296 Trace -0.00434 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 -0.00680 0.00000 0.00000 0.00000 0.00157 0.00000 0.00000 0.00000 0.00088 10 interaction with atom 1 cell 38 with coordinates 3.800000E+00 0.000000E+00 -3.800000E+00 and distance 5.374012E+00 -0.00296 0.00000 0.00384 0.00000 0.00157 0.00000 0.00384 0.00000 -0.00296 Trace -0.00434 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 -0.00680 0.00000 0.00000 0.00000 0.00088 0.00000 0.00000 0.00000 0.00157 11 interaction with atom 1 cell 41 with coordinates 0.000000E+00 3.800000E+00 3.800000E+00 and distance 5.374012E+00 0.00157 0.00000 0.00000 0.00000 -0.00296 -0.00384 0.00000 -0.00384 -0.00296 Trace -0.00434 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 -0.00680 0.00000 0.00000 0.00000 0.00157 0.00000 0.00000 0.00000 0.00088 12 interaction with atom 1 cell 42 with coordinates 3.800000E+00 0.000000E+00 3.800000E+00 and distance 5.374012E+00 -0.00296 0.00000 -0.00384 0.00000 0.00157 0.00000 -0.00384 0.00000 -0.00296 Trace -0.00434 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 -0.00680 0.00000 0.00000 0.00000 0.00088 0.00000 0.00000 0.00000 0.00157 13 interaction with atom 1 cell 43 with coordinates 3.800000E+00 3.800000E+00 0.000000E+00 and distance 5.374012E+00 -0.00296 -0.00384 0.00000 -0.00384 -0.00296 0.00000 0.00000 0.00000 0.00157 Trace -0.00434 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 -0.00680 0.00000 0.00000 0.00000 0.00088 0.00000 0.00000 0.00000 0.00157 14 interaction with atom 1 cell 15 with coordinates -7.600000E+00 0.000000E+00 0.000000E+00 and distance 7.600000E+00 -0.00082 0.00000 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 -0.00167 Trace -0.00417 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 -0.00082 0.00000 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 -0.00167 15 interaction with atom 1 cell 30 with coordinates 0.000000E+00 -7.600000E+00 0.000000E+00 and distance 7.600000E+00 -0.00167 0.00000 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 -0.00167 Trace -0.00417 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 -0.00082 0.00000 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 -0.00167 16 interaction with atom 1 cell 36 with coordinates 0.000000E+00 0.000000E+00 -7.600000E+00 and distance 7.600000E+00 -0.00167 0.00000 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 -0.00082 Trace -0.00417 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 -0.00082 0.00000 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 -0.00167 17 interaction with atom 1 cell 44 with coordinates 0.000000E+00 0.000000E+00 7.600000E+00 and distance 7.600000E+00 -0.00167 0.00000 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 -0.00082 Trace -0.00417 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 -0.00082 0.00000 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 -0.00167 18 interaction with atom 1 cell 48 with coordinates 0.000000E+00 7.600000E+00 0.000000E+00 and distance 7.600000E+00 -0.00167 0.00000 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 -0.00167 Trace -0.00417 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 -0.00082 0.00000 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 -0.00167 19 interaction with atom 1 cell 58 with coordinates 7.600000E+00 0.000000E+00 0.000000E+00 and distance 7.600000E+00 -0.00082 0.00000 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 -0.00167 Trace -0.00417 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 -0.00082 0.00000 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 -0.00167 20 interaction with atom 1 cell 2 with coordinates -7.600000E+00 -3.800000E+00 -3.800000E+00 and distance 9.308061E+00 0.00186 0.00000 0.00000 0.00000 -0.00159 0.00144 0.00000 0.00144 -0.00159 Trace -0.00132 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 0.00119 0.00095 0.00000 0.00095 0.00052 0.00000 0.00000 0.00000 -0.00303 ================================================================================ 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 : -3.018710E-04 1.678708E-04 1.678708E-04 Phonon energies in meV : - -8.214328E+00 4.567998E+00 4.567998E+00 Phonon frequencies in cm-1 : - -6.625303E+01 3.684339E+01 3.684339E+01 Phonon frequencies in Thz : - -1.986216E+00 1.104537E+00 1.104537E+00 Phonon energies in Kelvin : - -9.532321E+01 5.300935E+01 5.300935E+01 Speed of sound for this q and mode: in atomic units: -0.1825682086E-02 in units km/s: -3.99403 Partial Debye temperature for this q and mode: in atomic units: -0.1486329934E-02 in SI units K : -469.34531 Speed of sound for this q and mode: in atomic units: 0.1015263998E-02 in units km/s: 2.22108 Partial Debye temperature for this q and mode: in atomic units: 0.8265498594E-03 in SI units K : 261.00349 Speed of sound for this q and mode: in atomic units: 0.1015263998E-02 in units km/s: 2.22108 Partial Debye temperature for this q and mode: in atomic units: 0.8265498594E-03 in SI units K : 261.00349 Phonon wavevector (reduced coordinates) : 0.20000 0.20000 0.00000 Phonon energies in Hartree : -2.188300E-04 2.947318E-04 2.947318E-04 Phonon energies in meV : - -5.954668E+00 8.020060E+00 8.020060E+00 Phonon frequencies in cm-1 : - -4.802764E+01 6.468615E+01 6.468615E+01 Phonon frequencies in Thz : - -1.439832E+00 1.939242E+00 1.939242E+00 Phonon energies in Kelvin : - -6.910097E+01 9.306883E+01 9.306883E+01 Phonon wavevector (reduced coordinates) : 0.30000 0.30000 0.00000 Phonon energies in Hartree : 3.594771E-04 3.594771E-04 7.544415E-04 Phonon energies in meV : - 9.781870E+00 9.781870E+00 2.052940E+01 Phonon frequencies in cm-1 : - 7.889611E+01 7.889611E+01 1.655808E+02 Phonon frequencies in Thz : - 2.365246E+00 2.365246E+00 4.963987E+00 Phonon energies in Kelvin : - 1.135138E+02 1.135138E+02 2.382335E+02 Phonon wavevector (reduced coordinates) : 0.40000 0.40000 0.00000 Phonon energies in Hartree : 3.729244E-04 3.729244E-04 1.234658E-03 Phonon energies in meV : - 1.014779E+01 1.014779E+01 3.359675E+01 Phonon frequencies in cm-1 : - 8.184744E+01 8.184744E+01 2.709761E+02 Phonon frequencies in Thz : - 2.453724E+00 2.453724E+00 8.123660E+00 Phonon energies in Kelvin : - 1.177601E+02 1.177601E+02 3.898737E+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 : 3.357505E-04 3.764737E-04 1.228167E-03 Phonon energies in meV : - 9.136236E+00 1.024437E+01 3.342013E+01 Phonon frequencies in cm-1 : - 7.368872E+01 8.262643E+01 2.695516E+02 Phonon frequencies in Thz : - 2.209132E+00 2.477078E+00 8.080953E+00 Phonon energies in Kelvin : - 1.060215E+02 1.188808E+02 3.878241E+02 Phonon wavevector (reduced coordinates) : 0.35800 0.35800 0.71600 Phonon energies in Hartree : 4.015831E-04 5.056563E-04 9.035459E-04 Phonon energies in meV : - 1.092763E+01 1.375961E+01 2.458673E+01 Phonon frequencies in cm-1 : - 8.813731E+01 1.109787E+02 1.983054E+02 Phonon frequencies in Thz : - 2.642290E+00 3.327059E+00 5.945046E+00 Phonon energies in Kelvin : - 1.268098E+02 1.596734E+02 2.853169E+02 Phonon wavevector (reduced coordinates) : 0.28600 0.28600 0.57200 Phonon energies in Hartree : 5.332439E-04 6.575096E-04 8.515097E-04 Phonon energies in meV : - 1.451030E+01 1.789175E+01 2.317076E+01 Phonon frequencies in cm-1 : - 1.170335E+02 1.443067E+02 1.868848E+02 Phonon frequencies in Thz : - 3.508576E+00 4.326205E+00 5.602665E+00 Phonon energies in Kelvin : - 1.683849E+02 2.076248E+02 2.688852E+02 Phonon wavevector (reduced coordinates) : 0.21500 0.21500 0.43000 Phonon energies in Hartree : 4.678285E-04 6.060163E-04 8.491354E-04 Phonon energies in meV : - 1.273026E+01 1.649054E+01 2.310615E+01 Phonon frequencies in cm-1 : - 1.026765E+02 1.330052E+02 1.863637E+02 Phonon frequencies in Thz : - 3.078164E+00 3.987396E+00 5.587043E+00 Phonon energies in Kelvin : - 1.477284E+02 1.913646E+02 2.681354E+02 Phonon wavevector (reduced coordinates) : 0.14300 0.14300 0.28600 Phonon energies in Hartree : 1.034469E-04 3.256930E-04 5.969169E-04 Phonon energies in meV : - 2.814934E+00 8.862557E+00 1.624294E+01 Phonon frequencies in cm-1 : - 2.270398E+01 7.148135E+01 1.310081E+02 Phonon frequencies in Thz : - 6.806481E-01 2.142957E+00 3.927525E+00 Phonon energies in Kelvin : - 3.266592E+01 1.028456E+02 1.884912E+02 Phonon wavevector (reduced coordinates) : 0.07200 0.07200 0.14400 Phonon energies in Hartree : -2.023851E-04 -1.057817E-04 2.381746E-04 Phonon energies in meV : - -5.507179E+00 -2.878467E+00 6.481059E+00 Phonon frequencies in cm-1 : - -4.441840E+01 -2.321640E+01 5.227327E+01 Phonon frequencies in Thz : - -1.331630E+00 -6.960102E-01 1.567113E+00 Phonon energies in Kelvin : - -6.390809E+01 -3.340318E+01 7.520949E+01 Speed of sound for this q and mode: in atomic units: -0.1202084036E-02 in units km/s: -2.62979 Partial Debye temperature for this q and mode: in atomic units: -0.9786443651E-03 in SI units K : -309.03108 Speed of sound for this q and mode: in atomic units: -0.6282996132E-03 in units km/s: -1.37453 Partial Debye temperature for this q and mode: in atomic units: -0.5115132200E-03 in SI units K : -161.52291 Speed of sound for this q and mode: in atomic units: 0.1414658480E-02 in units km/s: 3.09484 Partial Debye temperature for this q and mode: in atomic units: 0.1151706127E-02 in SI units K : 363.67960 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 : -1.079608E-04 -1.079608E-04 2.296071E-04 Phonon energies in meV : - -2.937761E+00 -2.937761E+00 6.247928E+00 Phonon frequencies in cm-1 : - -2.369465E+01 -2.369465E+01 5.039294E+01 Phonon frequencies in Thz : - -7.103476E-01 -7.103476E-01 1.510742E+00 Phonon energies in Kelvin : - -3.409127E+01 -3.409127E+01 7.250411E+01 Speed of sound for this q and mode: in atomic units: -0.6031550691E-03 in units km/s: -1.31952 Partial Debye temperature for this q and mode: in atomic units: -0.4910424661E-03 in SI units K : -155.05876 Speed of sound for this q and mode: in atomic units: -0.6031550691E-03 in units km/s: -1.31952 Partial Debye temperature for this q and mode: in atomic units: -0.4910424661E-03 in SI units K : -155.05876 Speed of sound for this q and mode: in atomic units: 0.1282768979E-02 in units km/s: 2.80630 Partial Debye temperature for this q and mode: in atomic units: 0.1044331839E-02 in SI units K : 329.77352 Phonon wavevector (reduced coordinates) : 0.25000 0.25000 0.25000 Phonon energies in Hartree : 2.842198E-04 2.842198E-04 7.409979E-04 Phonon energies in meV : - 7.734014E+00 7.734014E+00 2.016358E+01 Phonon frequencies in cm-1 : - 6.237904E+01 6.237904E+01 1.626302E+02 Phonon frequencies in Thz : - 1.870077E+00 1.870077E+00 4.875532E+00 Phonon energies in Kelvin : - 8.974941E+01 8.974941E+01 2.339883E+02 Phonon wavevector (reduced coordinates) : 0.37500 0.37500 0.37500 Phonon energies in Hartree : 4.145196E-04 4.145196E-04 1.181308E-03 Phonon energies in meV : - 1.127965E+01 1.127965E+01 3.214501E+01 Phonon frequencies in cm-1 : - 9.097653E+01 9.097653E+01 2.592670E+02 Phonon frequencies in Thz : - 2.727408E+00 2.727408E+00 7.772630E+00 Phonon energies in Kelvin : - 1.308948E+02 1.308948E+02 3.730270E+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 0.052 and wall time 0.064 sec anaddb : the run completed succesfully.