.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 12h08 ) ================================================================================ -outvars_anaddb: echo values of input variables ---------------------- Flags : dieflag 1 ifcflag 1 Miscellaneous information : asr 2 Frequency information : nfreq 1 frmin 0.00000000E+00 frmax 1.00000000E+01 Interatomic Force Constants Inputs : dipdip 1 dipqua 1 quadqu 1 ifcana 0 ifcout 0 Description of grid 1 : brav 1 ngqpt 6 6 5 nqshft 1 q1shft 0.00000000E+00 0.00000000E+00 0.00000000E+00 Phonon DOS information : dosdeltae 9.11267051E-07 dossmear 4.55633525E-06 Description of grid 2 (Fourier interp. or BZ sampling): ng2qpt 6 6 5 ngrids 4 q2shft 0.00000000E+00 0.00000000E+00 0.00000000E+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)= 4.6769830 -8.1007722 0.0000000 G(1)= 0.1069065 -0.0617225 0.0000000 R(2)= 4.6769830 8.1007722 0.0000000 G(2)= 0.1069065 0.0617225 0.0000000 R(3)= 0.0000000 0.0000000 10.2818045 G(3)= 0.0000000 0.0000000 0.0972592 Unit cell volume ucvol= 7.7909703E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees Time-reversal symmetry is present Reduced atomic positions [iatom, xred, symbol]: 1) 0.5288546 0.0000000 0.8333333 Si 2) 0.4711454 0.4711454 0.5000000 Si 3) 0.0000000 0.5288546 0.1666667 Si 4) 0.4131675 0.1477058 0.6202423 O 5) 0.8522942 0.2654617 0.9535756 O 6) 0.7345383 0.5868325 0.2869089 O 7) 0.2654617 0.8522942 0.0464244 O 8) 0.1477058 0.4131675 0.3797577 O 9) 0.5868325 0.7345383 0.7130911 O DDB file with 27 blocks has been read. ================================================================================ Dielectric Tensor and Effective Charges anaddb : Zero the imaginary part of the Dynamical Matrix at Gamma, and impose the ASR on the effective charges The violation of the charge neutrality conditions by the effective charges is as follows : atom electric field displacement direction 1 1 0.000093 0.000000 1 2 -0.000000 0.000000 1 3 -0.000000 0.000000 2 1 -0.000000 0.000000 2 2 0.000093 0.000000 2 3 0.000000 0.000000 3 1 0.000000 0.000000 3 2 0.000000 0.000000 3 3 0.000103 0.000000 Effective charge tensors after imposition of the charge neutrality (if requested by user), and eventual restriction to some part : atom displacement 1 1 3.492008E+00 2.933762E-01 2.214086E-01 1 2 2.933762E-01 3.153247E+00 1.278303E-01 1 3 -2.573498E-01 -1.485810E-01 3.438005E+00 2 1 2.983866E+00 8.595164E-17 4.926017E-17 2 2 3.536863E-17 3.661389E+00 -2.556606E-01 2 3 1.079794E-17 2.971620E-01 3.438005E+00 3 1 3.492008E+00 -2.933762E-01 -2.214086E-01 3 2 -2.933762E-01 3.153247E+00 1.278303E-01 3 3 2.573498E-01 -1.485810E-01 3.438005E+00 4 1 -1.312271E+00 -4.726883E-01 2.893589E-01 4 2 -5.237010E-01 -2.010357E+00 7.607863E-01 4 3 3.465591E-01 7.234745E-01 -1.719003E+00 5 1 -2.267284E+00 -2.767620E-02 -8.035397E-01 5 2 -7.868892E-02 -1.055343E+00 -1.298009E-01 5 3 -7.998268E-01 -6.160827E-02 -1.719003E+00 6 1 -1.404386E+00 5.768836E-01 5.141808E-01 6 2 5.258708E-01 -1.918242E+00 -6.309853E-01 6 3 4.532677E-01 -6.618662E-01 -1.719003E+00 7 1 -2.267284E+00 2.767620E-02 8.035397E-01 7 2 7.868892E-02 -1.055343E+00 -1.298009E-01 7 3 7.998268E-01 -6.160827E-02 -1.719003E+00 8 1 -1.312271E+00 4.726883E-01 -2.893589E-01 8 2 5.237010E-01 -2.010357E+00 7.607863E-01 8 3 -3.465591E-01 7.234745E-01 -1.719003E+00 9 1 -1.404386E+00 -5.768836E-01 -5.141808E-01 9 2 -5.258708E-01 -1.918242E+00 -6.309853E-01 9 3 -4.532677E-01 -6.618662E-01 -1.719003E+00 Now, the imaginary part of the dynamical matrix is zeroed ================================================================================ Calculation of the interatomic forces -begin at tcpu 0.086 and twall 0.092 sec Homogeneous q point set in the B.Z. Grid q points : 180 greater than 80, so only write 20 of them 1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 2) 1.66666667E-01 0.00000000E+00 0.00000000E+00 3) 3.33333333E-01 0.00000000E+00 0.00000000E+00 4) 5.00000000E-01 0.00000000E+00 0.00000000E+00 5) -3.33333333E-01 0.00000000E+00 0.00000000E+00 6) -1.66666667E-01 0.00000000E+00 0.00000000E+00 7) 0.00000000E+00 1.66666667E-01 0.00000000E+00 8) 1.66666667E-01 1.66666667E-01 0.00000000E+00 9) 3.33333333E-01 1.66666667E-01 0.00000000E+00 10) 5.00000000E-01 1.66666667E-01 0.00000000E+00 11) -3.33333333E-01 1.66666667E-01 0.00000000E+00 12) -1.66666667E-01 1.66666667E-01 0.00000000E+00 13) 0.00000000E+00 3.33333333E-01 0.00000000E+00 14) 1.66666667E-01 3.33333333E-01 0.00000000E+00 15) 3.33333333E-01 3.33333333E-01 0.00000000E+00 16) 5.00000000E-01 3.33333333E-01 0.00000000E+00 17) -3.33333333E-01 3.33333333E-01 0.00000000E+00 18) -1.66666667E-01 3.33333333E-01 0.00000000E+00 19) 0.00000000E+00 5.00000000E-01 0.00000000E+00 20) 1.66666667E-01 5.00000000E-01 0.00000000E+00 The interatomic forces have been obtained ================================================================================ Calculation of phonon density of states Average speed of sound partial sums: 0.2090212568E-02 (at units) - = 4.5727 [km/s] Debye frequency from partial sums: 0.8854083071E-03 (Ha) - = 0.5825706802E+01 (THz) -Debye temperature from partial sums: 0.2795894983E+03 (K) Average speed of sound: 0.1827915833E-02 (at units) - = 3.9989 [km/s] Debye frequency from DOS: 0.7743001300E-03 (Ha) - = 0.5094650115E+01 (THz) -Debye temperature from DOS: 0.2445043526E+03 (K) ================================================================================ 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 5.492334E-04 5.492334E-04 8.762717E-04 1.137976E-03 1.137976E-03 1.541991E-03 1.574311E-03 1.701904E-03 1.701904E-03 1.932712E-03 1.932712E-03 2.012398E-03 2.130155E-03 3.077685E-03 3.077685E-03 3.459605E-03 3.541005E-03 3.541005E-03 4.810536E-03 4.810536E-03 4.843949E-03 4.887524E-03 5.200782E-03 5.200782E-03 Phonon frequencies in cm-1 : - 0.000000E+00 0.000000E+00 0.000000E+00 1.205428E+02 1.205428E+02 - 1.923194E+02 2.497568E+02 2.497568E+02 3.384279E+02 3.455214E+02 - 3.735249E+02 3.735249E+02 4.241814E+02 4.241814E+02 4.416704E+02 - 4.675149E+02 6.754738E+02 6.754738E+02 7.592955E+02 7.771608E+02 - 7.771608E+02 1.055791E+03 1.055791E+03 1.063124E+03 1.072688E+03 - 1.141440E+03 1.141440E+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 -1.0 0.0 -1.0 0.0 -1.0 Symmetry characters of vibration mode # 4 degenerate with vibration mode # 5 2.0 -0.0 -1.0 0.0 -1.0 0.0 Symmetry characters of vibration mode # 6 1.0 1.0 1.0 1.0 1.0 1.0 Symmetry characters of vibration mode # 7 degenerate with vibration mode # 8 2.0 -0.0 -1.0 0.0 -1.0 -0.0 Symmetry characters of vibration mode # 9 1.0 1.0 1.0 1.0 1.0 1.0 Symmetry characters of vibration mode # 10 1.0 -1.0 1.0 -1.0 1.0 -1.0 Symmetry characters of vibration mode # 11 degenerate with vibration mode # 12 2.0 -0.0 -1.0 -0.0 -1.0 0.0 Symmetry characters of vibration mode # 13 degenerate with vibration mode # 14 2.0 -0.0 -1.0 0.0 -1.0 0.0 Symmetry characters of vibration mode # 15 1.0 1.0 1.0 1.0 1.0 1.0 Symmetry characters of vibration mode # 16 1.0 -1.0 1.0 -1.0 1.0 -1.0 Symmetry characters of vibration mode # 17 degenerate with vibration mode # 18 2.0 -0.0 -1.0 -0.0 -1.0 0.0 Symmetry characters of vibration mode # 19 1.0 -1.0 1.0 -1.0 1.0 -1.0 Symmetry characters of vibration mode # 20 degenerate with vibration mode # 21 2.0 0.0 -1.0 0.0 -1.0 -0.0 Symmetry characters of vibration mode # 22 degenerate with vibration mode # 23 2.0 0.0 -1.0 0.0 -1.0 -0.0 Symmetry characters of vibration mode # 24 1.0 -1.0 1.0 -1.0 1.0 -1.0 Symmetry characters of vibration mode # 25 1.0 1.0 1.0 1.0 1.0 1.0 Symmetry characters of vibration mode # 26 degenerate with vibration mode # 27 2.0 -0.0 -1.0 -0.0 -1.0 0.0 Phonon wavevector (reduced coordinates) : 0.16667 0.00000 0.00000 Phonon energies in Hartree : 1.873514E-04 2.539296E-04 3.125591E-04 5.639103E-04 6.368646E-04 9.004936E-04 1.130224E-03 1.194739E-03 1.478381E-03 1.531101E-03 1.734207E-03 1.789411E-03 1.895641E-03 1.984054E-03 2.117522E-03 2.199793E-03 3.003515E-03 3.103362E-03 3.458778E-03 3.581985E-03 3.609684E-03 4.805805E-03 4.847194E-03 4.884715E-03 5.189635E-03 5.216349E-03 5.506323E-03 Phonon frequencies in cm-1 : - 4.111889E+01 5.573110E+01 6.859880E+01 1.237640E+02 1.397756E+02 - 1.976355E+02 2.480555E+02 2.622149E+02 3.244672E+02 3.360377E+02 - 3.806144E+02 3.927304E+02 4.160452E+02 4.354496E+02 4.647424E+02 - 4.827988E+02 6.591954E+02 6.811092E+02 7.591141E+02 7.861549E+02 - 7.922341E+02 1.054752E+03 1.063836E+03 1.072071E+03 1.138993E+03 - 1.144856E+03 1.208498E+03 Speed of sound for this q and mode: in atomic units: 0.1449288542E-02 in units km/s: 3.17060 Partial Debye temperature for this q and mode: in atomic units: 0.6139146645E-03 in SI units K : 193.85869 Speed of sound for this q and mode: in atomic units: 0.1964314900E-02 in units km/s: 4.29731 Partial Debye temperature for this q and mode: in atomic units: 0.8320784217E-03 in SI units K : 262.74927 Speed of sound for this q and mode: in atomic units: 0.2417853382E-02 in units km/s: 5.28952 Partial Debye temperature for this q and mode: in atomic units: 0.1024196083E-02 in SI units K : 323.41516 Phonon wavevector (reduced coordinates) : 0.33333 0.00000 0.00000 Phonon energies in Hartree : 2.672693E-04 4.658405E-04 5.233894E-04 5.976557E-04 7.847318E-04 9.707089E-04 1.185665E-03 1.286807E-03 1.355867E-03 1.476812E-03 1.739193E-03 1.786748E-03 1.879599E-03 1.935001E-03 2.088184E-03 2.202960E-03 2.891968E-03 3.131911E-03 3.492657E-03 3.614082E-03 3.622083E-03 4.797452E-03 4.853149E-03 4.878312E-03 5.190279E-03 5.262133E-03 5.448733E-03 Phonon frequencies in cm-1 : - 5.865884E+01 1.022402E+02 1.148707E+02 1.311703E+02 1.722287E+02 - 2.130460E+02 2.602234E+02 2.824216E+02 2.975784E+02 3.241228E+02 - 3.817088E+02 3.921460E+02 4.125243E+02 4.246837E+02 4.583034E+02 - 4.834938E+02 6.347136E+02 6.873750E+02 7.665495E+02 7.931993E+02 - 7.949552E+02 1.052919E+03 1.065143E+03 1.070666E+03 1.139135E+03 - 1.154905E+03 1.195859E+03 Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.00000 Phonon energies in Hartree : 2.863159E-04 5.117977E-04 6.370001E-04 6.467080E-04 7.785664E-04 1.040522E-03 1.198217E-03 1.348920E-03 1.376609E-03 1.473059E-03 1.587499E-03 1.818946E-03 1.879441E-03 1.930179E-03 2.068329E-03 2.197533E-03 2.848590E-03 3.148282E-03 3.526213E-03 3.611121E-03 3.617813E-03 4.793607E-03 4.856624E-03 4.874355E-03 5.190641E-03 5.310776E-03 5.396249E-03 Phonon frequencies in cm-1 : - 6.283908E+01 1.123266E+02 1.398054E+02 1.419360E+02 1.708756E+02 - 2.283681E+02 2.629783E+02 2.960538E+02 3.021308E+02 3.232990E+02 - 3.484158E+02 3.992126E+02 4.124896E+02 4.236253E+02 4.539458E+02 - 4.823028E+02 6.251932E+02 6.909681E+02 7.739143E+02 7.925495E+02 - 7.940183E+02 1.052075E+03 1.065906E+03 1.069797E+03 1.139214E+03 - 1.165581E+03 1.184340E+03 Phonon wavevector (reduced coordinates) : 0.41667 0.16667 0.00000 Phonon energies in Hartree : 3.495504E-04 5.395090E-04 6.229938E-04 7.440889E-04 8.207318E-04 1.027986E-03 1.161378E-03 1.293201E-03 1.300779E-03 1.555260E-03 1.630606E-03 1.772410E-03 1.783315E-03 1.974585E-03 2.054880E-03 2.327715E-03 2.719816E-03 3.264695E-03 3.531932E-03 3.576641E-03 3.598223E-03 4.791199E-03 4.858257E-03 4.870637E-03 5.216782E-03 5.322308E-03 5.368736E-03 Phonon frequencies in cm-1 : - 7.671745E+01 1.184085E+02 1.367313E+02 1.633086E+02 1.801298E+02 - 2.256169E+02 2.548931E+02 2.838249E+02 2.854880E+02 3.413400E+02 - 3.578766E+02 3.889990E+02 3.913924E+02 4.333713E+02 4.509940E+02 - 5.108745E+02 5.969306E+02 7.165177E+02 7.751695E+02 7.849819E+02 - 7.897186E+02 1.051547E+03 1.066264E+03 1.068981E+03 1.144951E+03 - 1.168112E+03 1.178301E+03 Phonon wavevector (reduced coordinates) : 0.33333 0.33333 0.00000 Phonon energies in Hartree : 3.828872E-04 5.860273E-04 5.860273E-04 8.849746E-04 8.849746E-04 1.003283E-03 1.110190E-03 1.236431E-03 1.236431E-03 1.643468E-03 1.693829E-03 1.699194E-03 1.699194E-03 2.018945E-03 2.018945E-03 2.526190E-03 2.526190E-03 3.367232E-03 3.536145E-03 3.536145E-03 3.569622E-03 4.789123E-03 4.863445E-03 4.863445E-03 5.259551E-03 5.328334E-03 5.328334E-03 Phonon frequencies in cm-1 : - 8.403402E+01 1.286181E+02 1.286181E+02 1.942295E+02 1.942295E+02 - 2.201952E+02 2.436584E+02 2.713652E+02 2.713652E+02 3.606996E+02 - 3.717525E+02 3.729300E+02 3.729300E+02 4.431072E+02 4.431072E+02 - 5.544345E+02 5.544345E+02 7.390221E+02 7.760940E+02 7.760940E+02 - 7.834415E+02 1.051091E+03 1.067403E+03 1.067403E+03 1.154338E+03 - 1.169434E+03 1.169434E+03 Phonon wavevector (reduced coordinates) : 0.25000 0.25000 0.00000 Phonon energies in Hartree : 3.545004E-04 5.214293E-04 6.162563E-04 7.438141E-04 8.430552E-04 1.005057E-03 1.095229E-03 1.257781E-03 1.366808E-03 1.514940E-03 1.717303E-03 1.744173E-03 1.767121E-03 1.970029E-03 2.061734E-03 2.363122E-03 2.697272E-03 3.290487E-03 3.495551E-03 3.592156E-03 3.596014E-03 4.791778E-03 4.857267E-03 4.871042E-03 5.219753E-03 5.300822E-03 5.390234E-03 Phonon frequencies in cm-1 : - 7.780385E+01 1.144405E+02 1.352526E+02 1.632483E+02 1.850292E+02 - 2.205846E+02 2.403750E+02 2.760511E+02 2.999796E+02 3.324909E+02 - 3.769044E+02 3.828018E+02 3.878382E+02 4.323713E+02 4.524984E+02 - 5.186454E+02 5.919828E+02 7.221784E+02 7.671847E+02 7.883872E+02 - 7.892340E+02 1.051674E+03 1.066047E+03 1.069070E+03 1.145603E+03 - 1.163396E+03 1.183020E+03 Phonon wavevector (reduced coordinates) : 0.16667 0.16667 0.00000 Phonon energies in Hartree : 2.767555E-04 4.145616E-04 5.073154E-04 6.019490E-04 7.492891E-04 9.424594E-04 1.102726E-03 1.294610E-03 1.410220E-03 1.473584E-03 1.750927E-03 1.820465E-03 1.820783E-03 1.944264E-03 2.095850E-03 2.254419E-03 2.856888E-03 3.186562E-03 3.465295E-03 3.603315E-03 3.622842E-03 4.798909E-03 4.851640E-03 4.879207E-03 5.190209E-03 5.253896E-03 5.462844E-03 Phonon frequencies in cm-1 : - 6.074081E+01 9.098575E+01 1.113429E+02 1.321125E+02 1.644500E+02 - 2.068459E+02 2.420203E+02 2.841341E+02 3.095076E+02 3.234144E+02 - 3.842842E+02 3.995459E+02 3.996157E+02 4.267167E+02 4.599858E+02 - 4.947877E+02 6.270144E+02 6.993695E+02 7.605443E+02 7.908363E+02 - 7.951219E+02 1.053239E+03 1.064812E+03 1.070862E+03 1.139119E+03 - 1.153097E+03 1.198956E+03 Speed of sound for this q and mode: in atomic units: 0.2265766752E-02 in units km/s: 4.95680 Partial Debye temperature for this q and mode: in atomic units: 0.9597726021E-03 in SI units K : 303.07186 Speed of sound for this q and mode: in atomic units: 0.1964314900E-02 in units km/s: 4.29731 Partial Debye temperature for this q and mode: in atomic units: 0.8320784217E-03 in SI units K : 262.74927 Speed of sound for this q and mode: in atomic units: 0.2417853382E-02 in units km/s: 5.28952 Partial Debye temperature for this q and mode: in atomic units: 0.1024196083E-02 in SI units K : 323.41516 Phonon wavevector (reduced coordinates) : 0.08333 0.08333 0.00000 Phonon energies in Hartree : 1.582066E-04 2.525238E-04 2.544244E-04 5.647411E-04 6.104740E-04 8.948114E-04 1.128309E-03 1.186043E-03 1.493981E-03 1.539156E-03 1.727118E-03 1.780293E-03 1.907242E-03 1.987546E-03 2.120590E-03 2.200990E-03 3.002362E-03 3.116795E-03 3.455522E-03 3.575187E-03 3.606172E-03 4.808177E-03 4.846607E-03 4.885344E-03 5.187084E-03 5.214823E-03 5.510832E-03 Phonon frequencies in cm-1 : - 3.472233E+01 5.542258E+01 5.583969E+01 1.239463E+02 1.339835E+02 - 1.963884E+02 2.476352E+02 2.603064E+02 3.278909E+02 3.378057E+02 - 3.790585E+02 3.907292E+02 4.185912E+02 4.362160E+02 4.654157E+02 - 4.830615E+02 6.589423E+02 6.840574E+02 7.583994E+02 7.846629E+02 - 7.914633E+02 1.055273E+03 1.063707E+03 1.072209E+03 1.138433E+03 - 1.144521E+03 1.209488E+03 Speed of sound for this q and mode: in atomic units: 0.1413161101E-02 in units km/s: 3.09156 Partial Debye temperature for this q and mode: in atomic units: 0.5986111791E-03 in SI units K : 189.02624 Speed of sound for this q and mode: in atomic units: 0.2255638818E-02 in units km/s: 4.93464 Partial Debye temperature for this q and mode: in atomic units: 0.9554824371E-03 in SI units K : 301.71713 Speed of sound for this q and mode: in atomic units: 0.2272614879E-02 in units km/s: 4.97178 Partial Debye temperature for this q and mode: in atomic units: 0.9626734500E-03 in SI units K : 303.98787 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000 Phonon energies in Hartree : 0.000000E+00 0.000000E+00 0.000000E+00 5.492334E-04 5.492334E-04 8.762717E-04 1.137976E-03 1.137976E-03 1.541991E-03 1.574311E-03 1.701904E-03 1.701904E-03 1.932712E-03 1.932712E-03 2.012398E-03 2.130155E-03 3.077685E-03 3.077685E-03 3.459605E-03 3.541005E-03 3.541005E-03 4.810536E-03 4.810536E-03 4.843949E-03 4.887524E-03 5.200782E-03 5.200782E-03 Phonon frequencies in cm-1 : - 0.000000E+00 0.000000E+00 0.000000E+00 1.205428E+02 1.205428E+02 - 1.923194E+02 2.497568E+02 2.497568E+02 3.384279E+02 3.455214E+02 - 3.735249E+02 3.735249E+02 4.241814E+02 4.241814E+02 4.416704E+02 - 4.675149E+02 6.754738E+02 6.754738E+02 7.592955E+02 7.771608E+02 - 7.771608E+02 1.055791E+03 1.055791E+03 1.063124E+03 1.072688E+03 - 1.141440E+03 1.141440E+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 -1.0 0.0 -1.0 0.0 -1.0 Symmetry characters of vibration mode # 4 degenerate with vibration mode # 5 2.0 -0.0 -1.0 0.0 -1.0 0.0 Symmetry characters of vibration mode # 6 1.0 1.0 1.0 1.0 1.0 1.0 Symmetry characters of vibration mode # 7 degenerate with vibration mode # 8 2.0 -0.0 -1.0 0.0 -1.0 -0.0 Symmetry characters of vibration mode # 9 1.0 1.0 1.0 1.0 1.0 1.0 Symmetry characters of vibration mode # 10 1.0 -1.0 1.0 -1.0 1.0 -1.0 Symmetry characters of vibration mode # 11 degenerate with vibration mode # 12 2.0 -0.0 -1.0 -0.0 -1.0 0.0 Symmetry characters of vibration mode # 13 degenerate with vibration mode # 14 2.0 -0.0 -1.0 0.0 -1.0 0.0 Symmetry characters of vibration mode # 15 1.0 1.0 1.0 1.0 1.0 1.0 Symmetry characters of vibration mode # 16 1.0 -1.0 1.0 -1.0 1.0 -1.0 Symmetry characters of vibration mode # 17 degenerate with vibration mode # 18 2.0 -0.0 -1.0 -0.0 -1.0 0.0 Symmetry characters of vibration mode # 19 1.0 -1.0 1.0 -1.0 1.0 -1.0 Symmetry characters of vibration mode # 20 degenerate with vibration mode # 21 2.0 0.0 -1.0 0.0 -1.0 -0.0 Symmetry characters of vibration mode # 22 degenerate with vibration mode # 23 2.0 0.0 -1.0 0.0 -1.0 -0.0 Symmetry characters of vibration mode # 24 1.0 -1.0 1.0 -1.0 1.0 -1.0 Symmetry characters of vibration mode # 25 1.0 1.0 1.0 1.0 1.0 1.0 Symmetry characters of vibration mode # 26 degenerate with vibration mode # 27 2.0 -0.0 -1.0 -0.0 -1.0 0.0 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.16667 Phonon energies in Hartree : 1.567250E-04 2.516483E-04 2.614917E-04 5.298826E-04 6.057307E-04 8.975150E-04 1.063927E-03 1.189978E-03 1.410895E-03 1.656501E-03 1.765548E-03 1.767356E-03 1.873658E-03 1.977406E-03 2.005324E-03 2.386994E-03 2.862034E-03 3.273591E-03 3.512834E-03 3.526009E-03 3.546464E-03 4.795455E-03 4.828649E-03 4.884870E-03 5.109023E-03 5.295465E-03 5.555413E-03 Phonon frequencies in cm-1 : - 3.439717E+01 5.523043E+01 5.739079E+01 1.162958E+02 1.329425E+02 - 1.969818E+02 2.335049E+02 2.611699E+02 3.096557E+02 3.635600E+02 - 3.874929E+02 3.878898E+02 4.112204E+02 4.339905E+02 4.401178E+02 - 5.238847E+02 6.281438E+02 7.184703E+02 7.709780E+02 7.738695E+02 - 7.783589E+02 1.052481E+03 1.059766E+03 1.072105E+03 1.121301E+03 - 1.162220E+03 1.219272E+03 Speed of sound for this q and mode: in atomic units: 0.1538789009E-02 in units km/s: 3.36640 Partial Debye temperature for this q and mode: in atomic units: 0.6518268177E-03 in SI units K : 205.83039 Speed of sound for this q and mode: in atomic units: 0.2470784001E-02 in units km/s: 5.40531 Partial Debye temperature for this q and mode: in atomic units: 0.1046617349E-02 in SI units K : 330.49523 Speed of sound for this q and mode: in atomic units: 0.2567429863E-02 in units km/s: 5.61674 Partial Debye temperature for this q and mode: in atomic units: 0.1087556272E-02 in SI units K : 343.42270 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.33333 Phonon energies in Hartree : 2.079813E-04 4.382973E-04 5.151660E-04 5.610209E-04 6.994131E-04 9.542065E-04 9.790271E-04 1.194898E-03 1.203475E-03 1.657114E-03 1.805530E-03 1.827406E-03 1.850670E-03 1.993640E-03 2.002457E-03 2.426223E-03 2.661739E-03 3.414837E-03 3.509958E-03 3.518677E-03 3.540737E-03 4.785503E-03 4.847308E-03 4.876933E-03 5.037545E-03 5.383594E-03 5.518146E-03 Phonon frequencies in cm-1 : - 4.564662E+01 9.619514E+01 1.130659E+02 1.231299E+02 1.535034E+02 - 2.094241E+02 2.148716E+02 2.622497E+02 2.641323E+02 3.636945E+02 - 3.962680E+02 4.010692E+02 4.061751E+02 4.375535E+02 4.394886E+02 - 5.324945E+02 5.841842E+02 7.494700E+02 7.703468E+02 7.722604E+02 - 7.771020E+02 1.050297E+03 1.063861E+03 1.070363E+03 1.105613E+03 - 1.181562E+03 1.211093E+03 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.50000 Phonon energies in Hartree : 2.114554E-04 5.084311E-04 5.084311E-04 7.670618E-04 8.424071E-04 8.424071E-04 9.188068E-04 1.145303E-03 1.145303E-03 1.682308E-03 1.759186E-03 1.866018E-03 1.866018E-03 2.000569E-03 2.000569E-03 2.511735E-03 2.511735E-03 3.467724E-03 3.502646E-03 3.529130E-03 3.529130E-03 4.782038E-03 4.864051E-03 4.864051E-03 5.009613E-03 5.459433E-03 5.459433E-03 Phonon frequencies in cm-1 : - 4.640911E+01 1.115877E+02 1.115877E+02 1.683506E+02 1.848870E+02 - 1.848870E+02 2.016548E+02 2.513650E+02 2.513650E+02 3.692239E+02 - 3.860968E+02 4.095437E+02 4.095437E+02 4.390741E+02 4.390741E+02 - 5.512620E+02 5.512620E+02 7.610776E+02 7.687418E+02 7.745545E+02 - 7.745545E+02 1.049536E+03 1.067536E+03 1.067536E+03 1.099483E+03 - 1.198207E+03 1.198207E+03 Phonon wavevector (reduced coordinates) : 0.16667 0.00000 0.50000 Phonon energies in Hartree : 3.082838E-04 5.028285E-04 6.247853E-04 6.846752E-04 8.035847E-04 8.965513E-04 9.671055E-04 1.150846E-03 1.200113E-03 1.697027E-03 1.734303E-03 1.851283E-03 1.867960E-03 1.947432E-03 1.978532E-03 2.450443E-03 2.554268E-03 3.433207E-03 3.493334E-03 3.535219E-03 3.595764E-03 4.790875E-03 4.857086E-03 4.858433E-03 5.057735E-03 5.394168E-03 5.443022E-03 Phonon frequencies in cm-1 : - 6.766047E+01 1.103581E+02 1.371245E+02 1.502688E+02 1.763664E+02 - 1.967703E+02 2.122551E+02 2.525815E+02 2.633944E+02 3.724544E+02 - 3.806355E+02 4.063097E+02 4.099699E+02 4.274120E+02 4.342375E+02 - 5.378101E+02 5.605971E+02 7.535019E+02 7.666982E+02 7.758909E+02 - 7.891789E+02 1.051475E+03 1.066007E+03 1.066303E+03 1.110045E+03 - 1.183883E+03 1.194605E+03 Phonon wavevector (reduced coordinates) : 0.33333 0.00000 0.50000 Phonon energies in Hartree : 3.137993E-04 3.685640E-04 5.867683E-04 7.706577E-04 8.145355E-04 1.025034E-03 1.059118E-03 1.210156E-03 1.328790E-03 1.590244E-03 1.738888E-03 1.772405E-03 1.856623E-03 1.890088E-03 1.977740E-03 2.358941E-03 2.645384E-03 3.264497E-03 3.541933E-03 3.550695E-03 3.705745E-03 4.806192E-03 4.842444E-03 4.844951E-03 5.166740E-03 5.284557E-03 5.389304E-03 Phonon frequencies in cm-1 : - 6.887099E+01 8.089044E+01 1.287808E+02 1.691398E+02 1.787699E+02 - 2.249689E+02 2.324494E+02 2.655985E+02 2.916356E+02 3.490182E+02 - 3.816419E+02 3.889979E+02 4.074817E+02 4.148264E+02 4.340637E+02 - 5.177277E+02 5.805948E+02 7.164743E+02 7.773645E+02 7.792875E+02 - 8.133169E+02 1.054837E+03 1.062794E+03 1.063344E+03 1.133968E+03 - 1.159826E+03 1.182816E+03 Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.50000 Phonon energies in Hartree : 2.730030E-04 3.014499E-04 5.307666E-04 7.714206E-04 8.236956E-04 1.047734E-03 1.238520E-03 1.289409E-03 1.413979E-03 1.537081E-03 1.568137E-03 1.760059E-03 1.844405E-03 1.906332E-03 1.985990E-03 2.321255E-03 2.705095E-03 3.162518E-03 3.553321E-03 3.572609E-03 3.751956E-03 4.817096E-03 4.834932E-03 4.835329E-03 5.231567E-03 5.265492E-03 5.319595E-03 Phonon frequencies in cm-1 : - 5.991724E+01 6.616060E+01 1.164898E+02 1.693072E+02 1.807803E+02 - 2.299511E+02 2.718237E+02 2.829926E+02 3.103326E+02 3.373503E+02 - 3.441662E+02 3.862884E+02 4.048001E+02 4.183914E+02 4.358744E+02 - 5.094565E+02 5.936998E+02 6.940926E+02 7.798638E+02 7.840969E+02 - 8.234591E+02 1.057230E+03 1.061145E+03 1.061232E+03 1.148196E+03 - 1.155642E+03 1.167516E+03 Phonon wavevector (reduced coordinates) : 0.41667 0.16667 0.50000 Phonon energies in Hartree : 2.820106E-04 3.558544E-04 4.823455E-04 7.993834E-04 8.223432E-04 1.061073E-03 1.265807E-03 1.325399E-03 1.370636E-03 1.529366E-03 1.559100E-03 1.727591E-03 1.850666E-03 1.888665E-03 1.998946E-03 2.369613E-03 2.727654E-03 3.049032E-03 3.607963E-03 3.614119E-03 3.729446E-03 4.818913E-03 4.831894E-03 4.833471E-03 5.222969E-03 5.270929E-03 5.318807E-03 Phonon frequencies in cm-1 : - 6.189418E+01 7.810100E+01 1.058626E+02 1.754444E+02 1.804835E+02 - 2.328785E+02 2.778126E+02 2.908915E+02 3.008198E+02 3.356570E+02 - 3.421829E+02 3.791623E+02 4.061742E+02 4.145140E+02 4.387180E+02 - 5.200700E+02 5.986509E+02 6.691851E+02 7.918564E+02 7.932074E+02 - 8.185188E+02 1.057629E+03 1.060478E+03 1.060824E+03 1.146309E+03 - 1.156835E+03 1.167343E+03 Phonon wavevector (reduced coordinates) : 0.33333 0.33333 0.50000 Phonon energies in Hartree : 2.984025E-04 4.050441E-04 4.050441E-04 8.231920E-04 8.231920E-04 1.119811E-03 1.291612E-03 1.333557E-03 1.333557E-03 1.489560E-03 1.633222E-03 1.633222E-03 1.868801E-03 1.868801E-03 2.011594E-03 2.402789E-03 2.854592E-03 2.854592E-03 3.665354E-03 3.672239E-03 3.672239E-03 4.821861E-03 4.829536E-03 4.829536E-03 5.214048E-03 5.297079E-03 5.297079E-03 Phonon frequencies in cm-1 : - 6.549177E+01 8.889692E+01 8.889692E+01 1.806698E+02 1.806698E+02 - 2.457701E+02 2.834761E+02 2.926819E+02 2.926819E+02 3.269206E+02 - 3.584508E+02 3.584508E+02 4.101544E+02 4.101544E+02 4.414938E+02 - 5.273513E+02 6.265104E+02 6.265104E+02 8.044522E+02 8.059632E+02 - 8.059632E+02 1.058276E+03 1.059961E+03 1.059961E+03 1.144351E+03 - 1.162574E+03 1.162574E+03 Phonon wavevector (reduced coordinates) : 0.25000 0.25000 0.50000 Phonon energies in Hartree : 2.875248E-04 4.349194E-04 4.512261E-04 8.044944E-04 8.275042E-04 1.045872E-03 1.197009E-03 1.274513E-03 1.413346E-03 1.499299E-03 1.624025E-03 1.743807E-03 1.856943E-03 1.874435E-03 1.994943E-03 2.394189E-03 2.699519E-03 3.067164E-03 3.599921E-03 3.643635E-03 3.699936E-03 4.814545E-03 4.835113E-03 4.835274E-03 5.216645E-03 5.252827E-03 5.349283E-03 Phonon frequencies in cm-1 : - 6.310439E+01 9.545377E+01 9.903267E+01 1.765661E+02 1.816162E+02 - 2.295423E+02 2.627130E+02 2.797233E+02 3.101936E+02 3.290581E+02 - 3.564323E+02 3.827214E+02 4.075519E+02 4.113910E+02 4.378394E+02 - 5.254638E+02 5.924760E+02 6.731647E+02 7.900913E+02 7.996854E+02 - 8.120422E+02 1.056670E+03 1.061185E+03 1.061220E+03 1.144921E+03 - 1.152862E+03 1.174032E+03 Phonon wavevector (reduced coordinates) : 0.16667 0.16667 0.50000 Phonon energies in Hartree : 3.140410E-04 5.158929E-04 5.261448E-04 7.782594E-04 7.998337E-04 9.612534E-04 1.023637E-03 1.238314E-03 1.250586E-03 1.657756E-03 1.689006E-03 1.849200E-03 1.863332E-03 1.871965E-03 1.966111E-03 2.407464E-03 2.605178E-03 3.284400E-03 3.536381E-03 3.583263E-03 3.660948E-03 4.801735E-03 4.847041E-03 4.847397E-03 5.133661E-03 5.312280E-03 5.407921E-03 Phonon frequencies in cm-1 : - 6.892403E+01 1.132254E+02 1.154754E+02 1.708082E+02 1.755432E+02 - 2.109707E+02 2.246623E+02 2.717786E+02 2.744720E+02 3.638354E+02 - 3.706939E+02 4.058525E+02 4.089541E+02 4.108488E+02 4.315116E+02 - 5.283773E+02 5.717705E+02 7.208424E+02 7.761459E+02 7.864352E+02 - 8.034852E+02 1.053859E+03 1.063802E+03 1.063881E+03 1.126708E+03 - 1.165911E+03 1.186901E+03 Phonon wavevector (reduced coordinates) : 0.08333 0.08333 0.50000 Phonon energies in Hartree : 3.007492E-04 5.268880E-04 5.714371E-04 7.008219E-04 8.075800E-04 9.219631E-04 9.247140E-04 1.155499E-03 1.183314E-03 1.697597E-03 1.737509E-03 1.858561E-03 1.863738E-03 1.967892E-03 1.973955E-03 2.466138E-03 2.542208E-03 3.448092E-03 3.487521E-03 3.541111E-03 3.576042E-03 4.788985E-03 4.859030E-03 4.859497E-03 5.046361E-03 5.408668E-03 5.447192E-03 Phonon frequencies in cm-1 : - 6.600683E+01 1.156385E+02 1.254159E+02 1.538126E+02 1.772433E+02 - 2.023475E+02 2.029513E+02 2.536026E+02 2.597074E+02 3.725796E+02 - 3.813391E+02 4.079071E+02 4.090432E+02 4.319025E+02 4.332332E+02 - 5.412546E+02 5.579502E+02 7.567688E+02 7.654225E+02 7.771839E+02 - 7.848505E+02 1.051061E+03 1.066434E+03 1.066536E+03 1.107548E+03 - 1.187065E+03 1.195520E+03 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.50000 Phonon energies in Hartree : 2.114554E-04 5.084311E-04 5.084311E-04 7.670618E-04 8.424071E-04 8.424071E-04 9.188068E-04 1.145303E-03 1.145303E-03 1.682308E-03 1.759186E-03 1.866018E-03 1.866018E-03 2.000569E-03 2.000569E-03 2.511735E-03 2.511735E-03 3.467724E-03 3.502646E-03 3.529130E-03 3.529130E-03 4.782038E-03 4.864051E-03 4.864051E-03 5.009613E-03 5.459433E-03 5.459433E-03 Phonon frequencies in cm-1 : - 4.640911E+01 1.115877E+02 1.115877E+02 1.683506E+02 1.848870E+02 - 1.848870E+02 2.016548E+02 2.513650E+02 2.513650E+02 3.692239E+02 - 3.860968E+02 4.095437E+02 4.095437E+02 4.390741E+02 4.390741E+02 - 5.512620E+02 5.512620E+02 7.610776E+02 7.687418E+02 7.745545E+02 - 7.745545E+02 1.049536E+03 1.067536E+03 1.067536E+03 1.099483E+03 - 1.198207E+03 1.198207E+03 Phonon wavevector (reduced coordinates) : 0.16667 0.00000 0.50000 Phonon energies in Hartree : 3.082838E-04 5.028285E-04 6.247853E-04 6.846752E-04 8.035847E-04 8.965513E-04 9.671055E-04 1.150846E-03 1.200113E-03 1.697027E-03 1.734303E-03 1.851283E-03 1.867960E-03 1.947432E-03 1.978532E-03 2.450443E-03 2.554268E-03 3.433207E-03 3.493334E-03 3.535219E-03 3.595764E-03 4.790875E-03 4.857086E-03 4.858433E-03 5.057735E-03 5.394168E-03 5.443022E-03 Phonon frequencies in cm-1 : - 6.766047E+01 1.103581E+02 1.371245E+02 1.502688E+02 1.763664E+02 - 1.967703E+02 2.122551E+02 2.525815E+02 2.633944E+02 3.724544E+02 - 3.806355E+02 4.063097E+02 4.099699E+02 4.274120E+02 4.342375E+02 - 5.378101E+02 5.605971E+02 7.535019E+02 7.666982E+02 7.758909E+02 - 7.891789E+02 1.051475E+03 1.066007E+03 1.066303E+03 1.110045E+03 - 1.183883E+03 1.194605E+03 Phonon wavevector (reduced coordinates) : 0.33333 0.00000 0.50000 Phonon energies in Hartree : 3.137993E-04 3.685640E-04 5.867683E-04 7.706577E-04 8.145355E-04 1.025034E-03 1.059118E-03 1.210156E-03 1.328790E-03 1.590244E-03 1.738888E-03 1.772405E-03 1.856623E-03 1.890088E-03 1.977740E-03 2.358941E-03 2.645384E-03 3.264497E-03 3.541933E-03 3.550695E-03 3.705745E-03 4.806192E-03 4.842444E-03 4.844951E-03 5.166740E-03 5.284557E-03 5.389304E-03 Phonon frequencies in cm-1 : - 6.887099E+01 8.089044E+01 1.287808E+02 1.691398E+02 1.787699E+02 - 2.249689E+02 2.324494E+02 2.655985E+02 2.916356E+02 3.490182E+02 - 3.816419E+02 3.889979E+02 4.074817E+02 4.148264E+02 4.340637E+02 - 5.177277E+02 5.805948E+02 7.164743E+02 7.773645E+02 7.792875E+02 - 8.133169E+02 1.054837E+03 1.062794E+03 1.063344E+03 1.133968E+03 - 1.159826E+03 1.182816E+03 Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.50000 Phonon energies in Hartree : 2.730030E-04 3.014499E-04 5.307666E-04 7.714206E-04 8.236956E-04 1.047734E-03 1.238520E-03 1.289409E-03 1.413979E-03 1.537081E-03 1.568137E-03 1.760059E-03 1.844405E-03 1.906332E-03 1.985990E-03 2.321255E-03 2.705095E-03 3.162518E-03 3.553321E-03 3.572609E-03 3.751956E-03 4.817096E-03 4.834932E-03 4.835329E-03 5.231567E-03 5.265492E-03 5.319595E-03 Phonon frequencies in cm-1 : - 5.991724E+01 6.616060E+01 1.164898E+02 1.693072E+02 1.807803E+02 - 2.299511E+02 2.718237E+02 2.829926E+02 3.103326E+02 3.373503E+02 - 3.441662E+02 3.862884E+02 4.048001E+02 4.183914E+02 4.358744E+02 - 5.094565E+02 5.936998E+02 6.940926E+02 7.798638E+02 7.840969E+02 - 8.234591E+02 1.057230E+03 1.061145E+03 1.061232E+03 1.148196E+03 - 1.155642E+03 1.167516E+03 Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.33333 Phonon energies in Hartree : 3.164502E-04 3.922259E-04 5.395260E-04 6.427696E-04 8.742963E-04 1.078006E-03 1.179733E-03 1.342323E-03 1.409963E-03 1.482728E-03 1.592546E-03 1.771481E-03 1.850810E-03 1.915315E-03 1.996535E-03 2.302907E-03 2.738073E-03 3.160711E-03 3.523773E-03 3.603955E-03 3.719901E-03 4.814420E-03 4.826774E-03 4.855132E-03 5.213200E-03 5.284206E-03 5.339281E-03 Phonon frequencies in cm-1 : - 6.945279E+01 8.608364E+01 1.184123E+02 1.410716E+02 1.918859E+02 - 2.365950E+02 2.589214E+02 2.946058E+02 3.094510E+02 3.254212E+02 - 3.495235E+02 3.887951E+02 4.062058E+02 4.203631E+02 4.381887E+02 - 5.054297E+02 6.009375E+02 6.936960E+02 7.733787E+02 7.909768E+02 - 8.164238E+02 1.056643E+03 1.059355E+03 1.065578E+03 1.144165E+03 - 1.159749E+03 1.171837E+03 Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.16667 Phonon energies in Hartree : 3.979161E-04 4.318714E-04 5.407803E-04 6.333728E-04 8.580370E-04 1.028069E-03 1.228462E-03 1.321087E-03 1.400466E-03 1.463920E-03 1.593965E-03 1.795597E-03 1.895412E-03 1.905860E-03 2.029820E-03 2.248619E-03 2.810030E-03 3.152185E-03 3.518920E-03 3.618345E-03 3.650341E-03 4.799229E-03 4.846474E-03 4.869286E-03 5.195697E-03 5.303949E-03 5.377460E-03 Phonon frequencies in cm-1 : - 8.733248E+01 9.478481E+01 1.186876E+02 1.390093E+02 1.883174E+02 - 2.256350E+02 2.696162E+02 2.899451E+02 3.073668E+02 3.212934E+02 - 3.498348E+02 3.940880E+02 4.159948E+02 4.182880E+02 4.454939E+02 - 4.935147E+02 6.167302E+02 6.918247E+02 7.723137E+02 7.941350E+02 - 8.011573E+02 1.053309E+03 1.063678E+03 1.068685E+03 1.140324E+03 - 1.164082E+03 1.180216E+03 Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.00000 Phonon energies in Hartree : 2.863159E-04 5.117977E-04 6.370001E-04 6.467080E-04 7.785664E-04 1.040522E-03 1.198217E-03 1.348920E-03 1.376609E-03 1.473059E-03 1.587499E-03 1.818946E-03 1.879441E-03 1.930179E-03 2.068329E-03 2.197533E-03 2.848590E-03 3.148282E-03 3.526213E-03 3.611121E-03 3.617813E-03 4.793607E-03 4.856624E-03 4.874355E-03 5.190641E-03 5.310776E-03 5.396249E-03 Phonon frequencies in cm-1 : - 6.283908E+01 1.123266E+02 1.398054E+02 1.419360E+02 1.708756E+02 - 2.283681E+02 2.629783E+02 2.960538E+02 3.021308E+02 3.232990E+02 - 3.484158E+02 3.992126E+02 4.124896E+02 4.236253E+02 4.539458E+02 - 4.823028E+02 6.251932E+02 6.909681E+02 7.739143E+02 7.925495E+02 - 7.940183E+02 1.052075E+03 1.065906E+03 1.069797E+03 1.139214E+03 - 1.165581E+03 1.184340E+03 Phonon wavevector (reduced coordinates) : 0.41667 0.16667 0.00000 Phonon energies in Hartree : 3.495504E-04 5.395090E-04 6.229938E-04 7.440889E-04 8.207318E-04 1.027986E-03 1.161378E-03 1.293201E-03 1.300779E-03 1.555260E-03 1.630606E-03 1.772410E-03 1.783315E-03 1.974585E-03 2.054880E-03 2.327715E-03 2.719816E-03 3.264695E-03 3.531932E-03 3.576641E-03 3.598223E-03 4.791199E-03 4.858257E-03 4.870637E-03 5.216782E-03 5.322308E-03 5.368736E-03 Phonon frequencies in cm-1 : - 7.671745E+01 1.184085E+02 1.367313E+02 1.633086E+02 1.801298E+02 - 2.256169E+02 2.548931E+02 2.838249E+02 2.854880E+02 3.413400E+02 - 3.578766E+02 3.889990E+02 3.913924E+02 4.333713E+02 4.509940E+02 - 5.108745E+02 5.969306E+02 7.165177E+02 7.751695E+02 7.849819E+02 - 7.897186E+02 1.051547E+03 1.066264E+03 1.068981E+03 1.144951E+03 - 1.168112E+03 1.178301E+03 Phonon wavevector (reduced coordinates) : 0.33333 0.33333 0.00000 Phonon energies in Hartree : 3.828872E-04 5.860273E-04 5.860273E-04 8.849746E-04 8.849746E-04 1.003283E-03 1.110190E-03 1.236431E-03 1.236431E-03 1.643468E-03 1.693829E-03 1.699194E-03 1.699194E-03 2.018945E-03 2.018945E-03 2.526190E-03 2.526190E-03 3.367232E-03 3.536145E-03 3.536145E-03 3.569622E-03 4.789123E-03 4.863445E-03 4.863445E-03 5.259551E-03 5.328334E-03 5.328334E-03 Phonon frequencies in cm-1 : - 8.403402E+01 1.286181E+02 1.286181E+02 1.942295E+02 1.942295E+02 - 2.201952E+02 2.436584E+02 2.713652E+02 2.713652E+02 3.606996E+02 - 3.717525E+02 3.729300E+02 3.729300E+02 4.431072E+02 4.431072E+02 - 5.544345E+02 5.544345E+02 7.390221E+02 7.760940E+02 7.760940E+02 - 7.834415E+02 1.051091E+03 1.067403E+03 1.067403E+03 1.154338E+03 - 1.169434E+03 1.169434E+03 Phonon wavevector (reduced coordinates) : 0.33333 0.33333 0.16667 Phonon energies in Hartree : 4.033320E-04 4.641383E-04 5.785666E-04 8.810404E-04 9.212169E-04 9.574572E-04 1.196996E-03 1.201210E-03 1.285260E-03 1.622127E-03 1.655486E-03 1.711155E-03 1.735404E-03 1.981546E-03 2.025715E-03 2.459659E-03 2.603704E-03 3.245662E-03 3.543063E-03 3.584081E-03 3.639665E-03 4.794549E-03 4.850322E-03 4.862896E-03 5.260143E-03 5.279141E-03 5.348935E-03 Phonon frequencies in cm-1 : - 8.852113E+01 1.018666E+02 1.269807E+02 1.933660E+02 2.021837E+02 - 2.101376E+02 2.627103E+02 2.636352E+02 2.820820E+02 3.560157E+02 - 3.633373E+02 3.755551E+02 3.808772E+02 4.348992E+02 4.445930E+02 - 5.398328E+02 5.714470E+02 7.123405E+02 7.776125E+02 7.866150E+02 - 7.988141E+02 1.052282E+03 1.064523E+03 1.067282E+03 1.154468E+03 - 1.158638E+03 1.173955E+03 Phonon wavevector (reduced coordinates) : 0.33333 0.33333 0.33333 Phonon energies in Hartree : 2.902175E-04 4.074551E-04 5.565695E-04 7.473143E-04 9.035561E-04 1.094157E-03 1.216244E-03 1.287406E-03 1.325672E-03 1.568069E-03 1.608733E-03 1.685463E-03 1.803117E-03 1.927156E-03 2.016420E-03 2.416631E-03 2.705348E-03 3.045710E-03 3.604445E-03 3.641344E-03 3.692580E-03 4.809297E-03 4.831219E-03 4.849689E-03 5.232356E-03 5.269595E-03 5.332277E-03 Phonon frequencies in cm-1 : - 6.369538E+01 8.942606E+01 1.221529E+02 1.640165E+02 1.983076E+02 - 2.401396E+02 2.669348E+02 2.825530E+02 2.909515E+02 3.441515E+02 - 3.530761E+02 3.699165E+02 3.957384E+02 4.229619E+02 4.425529E+02 - 5.303892E+02 5.937552E+02 6.684560E+02 7.910842E+02 7.991827E+02 - 8.104277E+02 1.055519E+03 1.060330E+03 1.064384E+03 1.148369E+03 - 1.156542E+03 1.170300E+03 Phonon wavevector (reduced coordinates) : 0.33333 0.33333 0.50000 Phonon energies in Hartree : 2.984025E-04 4.050441E-04 4.050441E-04 8.231920E-04 8.231920E-04 1.119811E-03 1.291612E-03 1.333557E-03 1.333557E-03 1.489560E-03 1.633222E-03 1.633222E-03 1.868801E-03 1.868801E-03 2.011594E-03 2.402789E-03 2.854592E-03 2.854592E-03 3.665354E-03 3.672239E-03 3.672239E-03 4.821861E-03 4.829536E-03 4.829536E-03 5.214048E-03 5.297079E-03 5.297079E-03 Phonon frequencies in cm-1 : - 6.549177E+01 8.889692E+01 8.889692E+01 1.806698E+02 1.806698E+02 - 2.457701E+02 2.834761E+02 2.926819E+02 2.926819E+02 3.269206E+02 - 3.584508E+02 3.584508E+02 4.101544E+02 4.101544E+02 4.414938E+02 - 5.273513E+02 6.265104E+02 6.265104E+02 8.044522E+02 8.059632E+02 - 8.059632E+02 1.058276E+03 1.059961E+03 1.059961E+03 1.144351E+03 - 1.162574E+03 1.162574E+03 ================================================================================ Mode effective charges Mode number. x y z length - 1 -0.000000 -0.000001 0.000000 0.000001 - 2 -0.000000 0.000000 0.000005 0.000005 - 3 -0.000001 0.000000 -0.000000 0.000001 - 4 0.015007 -0.002522 -0.000000 0.015217 - 5 0.002522 0.015007 -0.000000 0.015217 ; 6 -0.000000 0.000000 -0.000000 0.000000 - 7 0.239941 -0.277844 -0.000000 0.367109 - 8 0.277844 0.239941 0.000000 0.367109 ; 9 0.000000 -0.000000 0.000000 0.000000 ; 10 0.000000 0.000000 1.862737 1.862737 - 11 -0.850124 1.263197 -0.000000 1.522622 - 12 1.263197 0.850124 -0.000000 1.522622 - 13 2.223481 1.122968 -0.000000 2.490969 - 14 1.122968 -2.223481 0.000000 2.490969 ; 15 0.000000 0.000000 0.000000 0.000000 ; 16 0.000000 0.000000 2.609041 2.609041 - 17 0.706469 0.268493 -0.000000 0.755769 - 18 -0.268493 0.706469 -0.000000 0.755769 ; 19 -0.000000 -0.000000 -1.913084 1.913084 - 20 -1.757584 -0.709030 0.000000 1.895211 - 21 0.709030 -1.757584 0.000000 1.895211 - 22 5.280502 2.086554 0.000000 5.677800 - 23 2.086554 -5.280502 -0.000000 5.677800 ; 24 -0.000000 -0.000000 5.830963 5.830963 ; 25 -0.000000 0.000000 0.000000 0.000000 - 26 -0.228447 0.582935 -0.000000 0.626100 - 27 0.582935 0.228447 -0.000000 0.626100 Oscillator strengths (in a.u. ; 1 a.u.=253.2638413 m3/s2). Set to zero if abs()