.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 12h12 ) ================================================================================ -outvars_anaddb: echo values of input variables ---------------------- Flags : ifcflag 1 lwfflag 2 Miscellaneous information : asr 2 Interatomic Force Constants Inputs : dipdip 0 dipqua 0 quadqu 0 ifcana 0 ifcout 0 Description of grid 1 : brav 1 ngqpt 4 4 4 nqshft 1 q1shft 0.00000000E+00 0.00000000E+00 0.00000000E+00 Lattice Wannier function information: lwfflag 2 lwf_nwann 3 lwf_anchor_proj 0 lwf_ngqpt 4 4 4 lwf_disentangle 2 lwf_mu 0.000000E+00 lwf_sigma 0.500000E+02 lwf_anchor_qpt 0.000000E+00 0.000000E+00 0.000000E+00 lwf_projector 4 5 6 ================================================================================ 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)= 7.4964981 0.0000000 0.0000000 G(1)= 0.1333956 0.0000000 0.0000000 R(2)= 0.0000000 7.4964981 0.0000000 G(2)= 0.0000000 0.1333956 0.0000000 R(3)= 0.0000000 0.0000000 7.4964981 G(3)= 0.0000000 0.0000000 0.1333956 Unit cell volume ucvol= 4.2128434E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees Time-reversal symmetry is present Reduced atomic positions [iatom, xred, symbol]: 1) 0.0000000 0.0000000 0.0000000 Ba 2) 0.5000000 0.5000000 0.5000000 Ti 3) 0.5000000 0.5000000 0.0000000 O 4) 0.0000000 0.5000000 0.5000000 O 5) 0.5000000 0.0000000 0.5000000 O DDB file with 12 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 0.001506 0.000000 1 2 0.000000 0.000000 1 3 0.000000 0.000000 2 1 0.000000 0.000000 2 2 0.001506 0.000000 2 3 0.000000 0.000000 3 1 0.000000 0.000000 3 2 0.000000 0.000000 3 3 0.001506 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 2.777682E+00 0.000000E+00 0.000000E+00 1 2 0.000000E+00 2.777682E+00 0.000000E+00 1 3 0.000000E+00 0.000000E+00 2.777682E+00 2 1 7.310590E+00 0.000000E+00 0.000000E+00 2 2 0.000000E+00 7.310590E+00 0.000000E+00 2 3 0.000000E+00 0.000000E+00 7.310590E+00 3 1 -2.156823E+00 0.000000E+00 0.000000E+00 3 2 0.000000E+00 -2.156823E+00 0.000000E+00 3 3 0.000000E+00 0.000000E+00 -5.774627E+00 4 1 -5.774627E+00 0.000000E+00 0.000000E+00 4 2 0.000000E+00 -2.156823E+00 0.000000E+00 4 3 0.000000E+00 0.000000E+00 -2.156823E+00 5 1 -2.156823E+00 0.000000E+00 0.000000E+00 5 2 0.000000E+00 -5.774627E+00 0.000000E+00 5 3 0.000000E+00 0.000000E+00 -2.156823E+00 Now, the imaginary part of the dynamical matrix is zeroed ================================================================================ Calculation of the interatomic forces -begin at tcpu 0.040 and twall 0.046 sec Homogeneous q point set in the B.Z. Grid q points : 64 1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 4) -2.50000000E-01 0.00000000E+00 0.00000000E+00 5) 0.00000000E+00 2.50000000E-01 0.00000000E+00 6) 2.50000000E-01 2.50000000E-01 0.00000000E+00 7) 5.00000000E-01 2.50000000E-01 0.00000000E+00 8) -2.50000000E-01 2.50000000E-01 0.00000000E+00 9) 0.00000000E+00 5.00000000E-01 0.00000000E+00 10) 2.50000000E-01 5.00000000E-01 0.00000000E+00 11) 5.00000000E-01 5.00000000E-01 0.00000000E+00 12) -2.50000000E-01 5.00000000E-01 0.00000000E+00 13) 0.00000000E+00 -2.50000000E-01 0.00000000E+00 14) 2.50000000E-01 -2.50000000E-01 0.00000000E+00 15) 5.00000000E-01 -2.50000000E-01 0.00000000E+00 16) -2.50000000E-01 -2.50000000E-01 0.00000000E+00 17) 0.00000000E+00 0.00000000E+00 2.50000000E-01 18) 2.50000000E-01 0.00000000E+00 2.50000000E-01 19) 5.00000000E-01 0.00000000E+00 2.50000000E-01 20) -2.50000000E-01 0.00000000E+00 2.50000000E-01 21) 0.00000000E+00 2.50000000E-01 2.50000000E-01 22) 2.50000000E-01 2.50000000E-01 2.50000000E-01 23) 5.00000000E-01 2.50000000E-01 2.50000000E-01 24) -2.50000000E-01 2.50000000E-01 2.50000000E-01 25) 0.00000000E+00 5.00000000E-01 2.50000000E-01 26) 2.50000000E-01 5.00000000E-01 2.50000000E-01 27) 5.00000000E-01 5.00000000E-01 2.50000000E-01 28) -2.50000000E-01 5.00000000E-01 2.50000000E-01 29) 0.00000000E+00 -2.50000000E-01 2.50000000E-01 30) 2.50000000E-01 -2.50000000E-01 2.50000000E-01 31) 5.00000000E-01 -2.50000000E-01 2.50000000E-01 32) -2.50000000E-01 -2.50000000E-01 2.50000000E-01 33) 0.00000000E+00 0.00000000E+00 5.00000000E-01 34) 2.50000000E-01 0.00000000E+00 5.00000000E-01 35) 5.00000000E-01 0.00000000E+00 5.00000000E-01 36) -2.50000000E-01 0.00000000E+00 5.00000000E-01 37) 0.00000000E+00 2.50000000E-01 5.00000000E-01 38) 2.50000000E-01 2.50000000E-01 5.00000000E-01 39) 5.00000000E-01 2.50000000E-01 5.00000000E-01 40) -2.50000000E-01 2.50000000E-01 5.00000000E-01 41) 0.00000000E+00 5.00000000E-01 5.00000000E-01 42) 2.50000000E-01 5.00000000E-01 5.00000000E-01 43) 5.00000000E-01 5.00000000E-01 5.00000000E-01 44) -2.50000000E-01 5.00000000E-01 5.00000000E-01 45) 0.00000000E+00 -2.50000000E-01 5.00000000E-01 46) 2.50000000E-01 -2.50000000E-01 5.00000000E-01 47) 5.00000000E-01 -2.50000000E-01 5.00000000E-01 48) -2.50000000E-01 -2.50000000E-01 5.00000000E-01 49) 0.00000000E+00 0.00000000E+00 -2.50000000E-01 50) 2.50000000E-01 0.00000000E+00 -2.50000000E-01 51) 5.00000000E-01 0.00000000E+00 -2.50000000E-01 52) -2.50000000E-01 0.00000000E+00 -2.50000000E-01 53) 0.00000000E+00 2.50000000E-01 -2.50000000E-01 54) 2.50000000E-01 2.50000000E-01 -2.50000000E-01 55) 5.00000000E-01 2.50000000E-01 -2.50000000E-01 56) -2.50000000E-01 2.50000000E-01 -2.50000000E-01 57) 0.00000000E+00 5.00000000E-01 -2.50000000E-01 58) 2.50000000E-01 5.00000000E-01 -2.50000000E-01 59) 5.00000000E-01 5.00000000E-01 -2.50000000E-01 60) -2.50000000E-01 5.00000000E-01 -2.50000000E-01 61) 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 62) 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 63) 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 64) -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 The interatomic forces have been obtained ================================================================================ Calculation of lattice Wannier functions LWF ngqpt: [4, 4, 4], qptopt: 3 Number of q-points in the IBZ: 64, number of MPI processes: 1 List of q-points: Grid q points for sampling in the reciprocal space : 64 1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 4) -2.50000000E-01 0.00000000E+00 0.00000000E+00 5) 0.00000000E+00 2.50000000E-01 0.00000000E+00 6) 2.50000000E-01 2.50000000E-01 0.00000000E+00 7) 5.00000000E-01 2.50000000E-01 0.00000000E+00 8) -2.50000000E-01 2.50000000E-01 0.00000000E+00 9) 0.00000000E+00 5.00000000E-01 0.00000000E+00 10) 2.50000000E-01 5.00000000E-01 0.00000000E+00 11) 5.00000000E-01 5.00000000E-01 0.00000000E+00 12) -2.50000000E-01 5.00000000E-01 0.00000000E+00 13) 0.00000000E+00 -2.50000000E-01 0.00000000E+00 14) 2.50000000E-01 -2.50000000E-01 0.00000000E+00 15) 5.00000000E-01 -2.50000000E-01 0.00000000E+00 16) -2.50000000E-01 -2.50000000E-01 0.00000000E+00 17) 0.00000000E+00 0.00000000E+00 2.50000000E-01 18) 2.50000000E-01 0.00000000E+00 2.50000000E-01 19) 5.00000000E-01 0.00000000E+00 2.50000000E-01 20) -2.50000000E-01 0.00000000E+00 2.50000000E-01 21) 0.00000000E+00 2.50000000E-01 2.50000000E-01 22) 2.50000000E-01 2.50000000E-01 2.50000000E-01 23) 5.00000000E-01 2.50000000E-01 2.50000000E-01 24) -2.50000000E-01 2.50000000E-01 2.50000000E-01 25) 0.00000000E+00 5.00000000E-01 2.50000000E-01 26) 2.50000000E-01 5.00000000E-01 2.50000000E-01 27) 5.00000000E-01 5.00000000E-01 2.50000000E-01 28) -2.50000000E-01 5.00000000E-01 2.50000000E-01 29) 0.00000000E+00 -2.50000000E-01 2.50000000E-01 30) 2.50000000E-01 -2.50000000E-01 2.50000000E-01 31) 5.00000000E-01 -2.50000000E-01 2.50000000E-01 32) -2.50000000E-01 -2.50000000E-01 2.50000000E-01 33) 0.00000000E+00 0.00000000E+00 5.00000000E-01 34) 2.50000000E-01 0.00000000E+00 5.00000000E-01 35) 5.00000000E-01 0.00000000E+00 5.00000000E-01 36) -2.50000000E-01 0.00000000E+00 5.00000000E-01 37) 0.00000000E+00 2.50000000E-01 5.00000000E-01 38) 2.50000000E-01 2.50000000E-01 5.00000000E-01 39) 5.00000000E-01 2.50000000E-01 5.00000000E-01 40) -2.50000000E-01 2.50000000E-01 5.00000000E-01 41) 0.00000000E+00 5.00000000E-01 5.00000000E-01 42) 2.50000000E-01 5.00000000E-01 5.00000000E-01 43) 5.00000000E-01 5.00000000E-01 5.00000000E-01 44) -2.50000000E-01 5.00000000E-01 5.00000000E-01 45) 0.00000000E+00 -2.50000000E-01 5.00000000E-01 46) 2.50000000E-01 -2.50000000E-01 5.00000000E-01 47) 5.00000000E-01 -2.50000000E-01 5.00000000E-01 48) -2.50000000E-01 -2.50000000E-01 5.00000000E-01 49) 0.00000000E+00 0.00000000E+00 -2.50000000E-01 50) 2.50000000E-01 0.00000000E+00 -2.50000000E-01 51) 5.00000000E-01 0.00000000E+00 -2.50000000E-01 52) -2.50000000E-01 0.00000000E+00 -2.50000000E-01 53) 0.00000000E+00 2.50000000E-01 -2.50000000E-01 54) 2.50000000E-01 2.50000000E-01 -2.50000000E-01 55) 5.00000000E-01 2.50000000E-01 -2.50000000E-01 56) -2.50000000E-01 2.50000000E-01 -2.50000000E-01 57) 0.00000000E+00 5.00000000E-01 -2.50000000E-01 58) 2.50000000E-01 5.00000000E-01 -2.50000000E-01 59) 5.00000000E-01 5.00000000E-01 -2.50000000E-01 60) -2.50000000E-01 5.00000000E-01 -2.50000000E-01 61) 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 62) 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 63) 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 64) -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 Constructing LWF with projected wannier function method. The projectors: [4, 5, 6] LWF is transformed to the real space cells: [4, 4, 4] Number of cells: 64 R-vectors for cells in the real space : 64 1) -1 -1 -1 2) 0 -1 -1 3) 1 -1 -1 4) 2 -1 -1 5) -1 0 -1 6) 0 0 -1 7) 1 0 -1 8) 2 0 -1 9) -1 1 -1 10) 0 1 -1 11) 1 1 -1 12) 2 1 -1 13) -1 2 -1 14) 0 2 -1 15) 1 2 -1 16) 2 2 -1 17) -1 -1 0 18) 0 -1 0 19) 1 -1 0 20) 2 -1 0 21) -1 0 0 22) 0 0 0 23) 1 0 0 24) 2 0 0 25) -1 1 0 26) 0 1 0 27) 1 1 0 28) 2 1 0 29) -1 2 0 30) 0 2 0 31) 1 2 0 32) 2 2 0 33) -1 -1 1 34) 0 -1 1 35) 1 -1 1 36) 2 -1 1 37) -1 0 1 38) 0 0 1 39) 1 0 1 40) 2 0 1 41) -1 1 1 42) 0 1 1 43) 1 1 1 44) 2 1 1 45) -1 2 1 46) 0 2 1 47) 1 2 1 48) 2 2 1 49) -1 -1 2 50) 0 -1 2 51) 1 -1 2 52) 2 -1 2 53) -1 0 2 54) 0 0 2 55) 1 0 2 56) 2 0 2 57) -1 1 2 58) 0 1 2 59) 1 1 2 60) 2 1 2 61) -1 2 2 62) 0 2 2 63) 1 2 2 64) 2 2 2 LWF construction finished. LWF coefficients and Hamiltonian writen to file: t111_lwf.nc . ================================================================================ ================================================================================ Treat the first list of vectors Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000 Phonon energies in Hartree : -8.348986E-04 -8.348986E-04 -8.348986E-04 0.000000E+00 0.000000E+00 0.000000E+00 7.885189E-04 7.885189E-04 7.885189E-04 1.283887E-03 1.283887E-03 1.283887E-03 2.133775E-03 2.133775E-03 2.133775E-03 Phonon frequencies in cm-1 : - -1.832391E+02 -1.832391E+02 -1.832391E+02 0.000000E+00 0.000000E+00 - 0.000000E+00 1.730599E+02 1.730599E+02 1.730599E+02 2.817805E+02 - 2.817805E+02 2.817805E+02 4.683095E+02 4.683095E+02 4.683095E+02 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 Symmetry characters of vibration mode # 7 degenerate with vibration modes # 8 to 9 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 # 10 degenerate with vibration modes # 11 to 12 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 # 13 degenerate with vibration modes # 14 to 15 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) : 0.00000 0.02500 0.00000 Phonon energies in Hartree : -8.333439E-04 -8.333439E-04 -7.397287E-04 4.315940E-05 4.315940E-05 7.292191E-05 7.888429E-04 7.888429E-04 7.958447E-04 1.285087E-03 1.285087E-03 1.285353E-03 2.133109E-03 2.133109E-03 2.140238E-03 Phonon frequencies in cm-1 : - -1.828978E+02 -1.828978E+02 -1.623517E+02 9.472393E+00 9.472393E+00 - 1.600451E+01 1.731310E+02 1.731310E+02 1.746677E+02 2.820441E+02 - 2.820441E+02 2.821024E+02 4.681632E+02 4.681632E+02 4.697280E+02 Speed of sound for this q and mode: in atomic units: 0.2059747284E-02 in units km/s: 4.50609 Partial Debye temperature for this q and mode: in atomic units: 0.1070958150E-02 in SI units K : 338.18143 Speed of sound for this q and mode: in atomic units: 0.2059747284E-02 in units km/s: 4.50609 Partial Debye temperature for this q and mode: in atomic units: 0.1070958150E-02 in SI units K : 338.18143 Speed of sound for this q and mode: in atomic units: 0.3480139132E-02 in units km/s: 7.61347 Partial Debye temperature for this q and mode: in atomic units: 0.1809485754E-02 in SI units K : 571.38973 Phonon wavevector (reduced coordinates) : 0.00000 0.05000 0.00000 Phonon energies in Hartree : -8.287590E-04 -8.287590E-04 -3.423679E-04 8.612032E-05 8.612032E-05 1.438210E-04 7.898284E-04 7.898284E-04 8.215699E-04 1.288672E-03 1.288672E-03 1.289692E-03 2.131114E-03 2.131114E-03 2.159489E-03 Phonon frequencies in cm-1 : - -1.818916E+02 -1.818916E+02 -7.514108E+01 1.890123E+01 1.890123E+01 - 3.156506E+01 1.733473E+02 1.733473E+02 1.803137E+02 2.828309E+02 - 2.828309E+02 2.830546E+02 4.677254E+02 4.677254E+02 4.739532E+02 Speed of sound for this q and mode: in atomic units: 0.2055011230E-02 in units km/s: 4.49573 Partial Debye temperature for this q and mode: in atomic units: 0.1068495656E-02 in SI units K : 337.40384 Speed of sound for this q and mode: in atomic units: 0.2055011230E-02 in units km/s: 4.49573 Partial Debye temperature for this q and mode: in atomic units: 0.1068495656E-02 in SI units K : 337.40384 Speed of sound for this q and mode: in atomic units: 0.3431869872E-02 in units km/s: 7.50787 Partial Debye temperature for this q and mode: in atomic units: 0.1784388327E-02 in SI units K : 563.46460 Phonon wavevector (reduced coordinates) : 0.00000 0.07500 0.00000 Phonon energies in Hartree : -8.213762E-04 -8.213762E-04 1.286551E-04 1.286551E-04 2.090902E-04 6.746578E-04 7.915161E-04 7.915161E-04 9.200531E-04 1.294591E-03 1.294591E-03 1.296722E-03 2.127804E-03 2.127804E-03 2.191404E-03 Phonon frequencies in cm-1 : - -1.802712E+02 -1.802712E+02 2.823654E+01 2.823654E+01 4.588999E+01 - 1.480703E+02 1.737177E+02 1.737177E+02 2.019283E+02 2.841298E+02 - 2.841298E+02 2.845975E+02 4.669990E+02 4.669990E+02 4.809575E+02 Speed of sound for this q and mode: in atomic units: 0.2046653934E-02 in units km/s: 4.47745 Partial Debye temperature for this q and mode: in atomic units: 0.1064150310E-02 in SI units K : 336.03169 Speed of sound for this q and mode: in atomic units: 0.2046653934E-02 in units km/s: 4.47745 Partial Debye temperature for this q and mode: in atomic units: 0.1064150310E-02 in SI units K : 336.03169 Speed of sound for this q and mode: in atomic units: 0.3326219761E-02 in units km/s: 7.27674 Partial Debye temperature for this q and mode: in atomic units: 0.1729455933E-02 in SI units K : 546.11834 Phonon wavevector (reduced coordinates) : 0.00000 0.10000 0.00000 Phonon energies in Hartree : -8.115633E-04 -8.115633E-04 1.704814E-04 1.704814E-04 2.699858E-04 7.939716E-04 7.939716E-04 8.158239E-04 1.259061E-03 1.302756E-03 1.302756E-03 1.306159E-03 2.123203E-03 2.123203E-03 2.236998E-03 Phonon frequencies in cm-1 : - -1.781176E+02 -1.781176E+02 3.741633E+01 3.741633E+01 5.925503E+01 - 1.742566E+02 1.742566E+02 1.790527E+02 2.763319E+02 2.859220E+02 - 2.859220E+02 2.866687E+02 4.659891E+02 4.659891E+02 4.909643E+02 Speed of sound for this q and mode: in atomic units: 0.2034021227E-02 in units km/s: 4.44981 Partial Debye temperature for this q and mode: in atomic units: 0.1057581980E-02 in SI units K : 333.95758 Speed of sound for this q and mode: in atomic units: 0.2034021227E-02 in units km/s: 4.44981 Partial Debye temperature for this q and mode: in atomic units: 0.1057581980E-02 in SI units K : 333.95758 Speed of sound for this q and mode: in atomic units: 0.3221212994E-02 in units km/s: 7.04702 Partial Debye temperature for this q and mode: in atomic units: 0.1674858045E-02 in SI units K : 528.87771 Phonon wavevector (reduced coordinates) : 0.00000 0.12500 0.00000 Phonon energies in Hartree : -7.997951E-04 -7.997951E-04 2.112440E-04 2.112440E-04 3.253255E-04 7.972809E-04 7.972809E-04 8.630975E-04 1.313048E-03 1.313048E-03 1.317635E-03 1.599098E-03 2.117346E-03 2.117346E-03 2.301310E-03 Phonon frequencies in cm-1 : - -1.755347E+02 -1.755347E+02 4.636270E+01 4.636270E+01 7.140069E+01 - 1.749829E+02 1.749829E+02 1.894280E+02 2.881806E+02 2.881806E+02 - 2.891875E+02 3.509615E+02 4.647036E+02 4.647036E+02 5.050791E+02 Speed of sound for this q and mode: in atomic units: 0.2016289948E-02 in units km/s: 4.41102 Partial Debye temperature for this q and mode: in atomic units: 0.1048362665E-02 in SI units K : 331.04635 Speed of sound for this q and mode: in atomic units: 0.2016289948E-02 in units km/s: 4.41102 Partial Debye temperature for this q and mode: in atomic units: 0.1048362665E-02 in SI units K : 331.04635 Speed of sound for this q and mode: in atomic units: 0.3105178952E-02 in units km/s: 6.79317 Partial Debye temperature for this q and mode: in atomic units: 0.1614526564E-02 in SI units K : 509.82656 Phonon wavevector (reduced coordinates) : 0.00000 0.15000 0.00000 Phonon energies in Hartree : -7.866142E-04 -7.866142E-04 2.505115E-04 2.505115E-04 3.755272E-04 8.015421E-04 8.015421E-04 9.024744E-04 1.325305E-03 1.325305E-03 1.330724E-03 1.865422E-03 2.110284E-03 2.110284E-03 2.398277E-03 Phonon frequencies in cm-1 : - -1.726419E+02 -1.726419E+02 5.498091E+01 5.498091E+01 8.241870E+01 - 1.759182E+02 1.759182E+02 1.980702E+02 2.908709E+02 2.908709E+02 - 2.920601E+02 4.094127E+02 4.631538E+02 4.631538E+02 5.263610E+02 Speed of sound for this q and mode: in atomic units: 0.1992576037E-02 in units km/s: 4.35914 Partial Debye temperature for this q and mode: in atomic units: 0.1036032703E-02 in SI units K : 327.15286 Speed of sound for this q and mode: in atomic units: 0.1992576037E-02 in units km/s: 4.35914 Partial Debye temperature for this q and mode: in atomic units: 0.1036032703E-02 in SI units K : 327.15286 Speed of sound for this q and mode: in atomic units: 0.2986955278E-02 in units km/s: 6.53454 Partial Debye temperature for this q and mode: in atomic units: 0.1553056593E-02 in SI units K : 490.41590 Phonon wavevector (reduced coordinates) : 0.00000 0.17500 0.00000 Phonon energies in Hartree : -7.725860E-04 -7.725860E-04 2.877904E-04 2.877904E-04 4.211253E-04 8.068503E-04 8.068503E-04 9.394897E-04 1.339331E-03 1.339331E-03 1.344965E-03 2.038783E-03 2.102089E-03 2.102089E-03 2.543440E-03 Phonon frequencies in cm-1 : - -1.695630E+02 -1.695630E+02 6.316269E+01 6.316269E+01 9.242633E+01 - 1.770832E+02 1.770832E+02 2.061942E+02 2.939493E+02 2.939493E+02 - 2.951858E+02 4.474611E+02 4.613551E+02 4.613551E+02 5.582205E+02 Speed of sound for this q and mode: in atomic units: 0.1962080468E-02 in units km/s: 4.29243 Partial Debye temperature for this q and mode: in atomic units: 0.1020176642E-02 in SI units K : 322.14592 Speed of sound for this q and mode: in atomic units: 0.1962080468E-02 in units km/s: 4.29243 Partial Debye temperature for this q and mode: in atomic units: 0.1020176642E-02 in SI units K : 322.14592 Speed of sound for this q and mode: in atomic units: 0.2871123537E-02 in units km/s: 6.28113 Partial Debye temperature for this q and mode: in atomic units: 0.1492830298E-02 in SI units K : 471.39796 Phonon wavevector (reduced coordinates) : 0.00000 0.20000 0.00000 Phonon energies in Hartree : -7.582529E-04 -7.582529E-04 3.225629E-04 3.225629E-04 4.625900E-04 8.132757E-04 8.132757E-04 9.746438E-04 1.354888E-03 1.354888E-03 1.359895E-03 2.092852E-03 2.092852E-03 2.133296E-03 2.720053E-03 Phonon frequencies in cm-1 : - -1.664173E+02 -1.664173E+02 7.079437E+01 7.079437E+01 1.015268E+02 - 1.784934E+02 1.784934E+02 2.139096E+02 2.973635E+02 2.973635E+02 - 2.984625E+02 4.593279E+02 4.593279E+02 4.682043E+02 5.969827E+02 Speed of sound for this q and mode: in atomic units: 0.1924256420E-02 in units km/s: 4.20968 Partial Debye temperature for this q and mode: in atomic units: 0.1000510165E-02 in SI units K : 315.93575 Speed of sound for this q and mode: in atomic units: 0.1924256420E-02 in units km/s: 4.20968 Partial Debye temperature for this q and mode: in atomic units: 0.1000510165E-02 in SI units K : 315.93575 Speed of sound for this q and mode: in atomic units: 0.2759591869E-02 in units km/s: 6.03713 Partial Debye temperature for this q and mode: in atomic units: 0.1434839811E-02 in SI units K : 453.08604 Phonon wavevector (reduced coordinates) : 0.00000 0.22500 0.00000 Phonon energies in Hartree : -7.440974E-04 -7.440974E-04 3.543419E-04 3.543419E-04 5.002360E-04 8.208352E-04 8.208352E-04 1.007983E-03 1.371695E-03 1.371695E-03 1.375063E-03 2.082695E-03 2.082695E-03 2.183274E-03 2.891911E-03 Phonon frequencies in cm-1 : - -1.633105E+02 -1.633105E+02 7.776905E+01 7.776905E+01 1.097891E+02 - 1.801525E+02 1.801525E+02 2.212267E+02 3.010522E+02 3.010522E+02 - 3.017914E+02 4.570986E+02 4.570986E+02 4.791733E+02 6.347010E+02 Speed of sound for this q and mode: in atomic units: 0.1878964315E-02 in units km/s: 4.11059 Partial Debye temperature for this q and mode: in atomic units: 0.9769606993E-03 in SI units K : 308.49942 Speed of sound for this q and mode: in atomic units: 0.1878964315E-02 in units km/s: 4.11059 Partial Debye temperature for this q and mode: in atomic units: 0.9769606993E-03 in SI units K : 308.49942 Speed of sound for this q and mode: in atomic units: 0.2652595450E-02 in units km/s: 5.80306 Partial Debye temperature for this q and mode: in atomic units: 0.1379207410E-02 in SI units K : 435.51874 Phonon wavevector (reduced coordinates) : 0.00000 0.25000 0.00000 Phonon energies in Hartree : -7.305174E-04 -7.305174E-04 3.827350E-04 3.827350E-04 5.342220E-04 8.294628E-04 8.294628E-04 1.039689E-03 1.389429E-03 1.389429E-03 1.390051E-03 2.071770E-03 2.071770E-03 2.209737E-03 3.037632E-03 Phonon frequencies in cm-1 : - -1.603300E+02 -1.603300E+02 8.400062E+01 8.400062E+01 1.172482E+02 - 1.820461E+02 1.820461E+02 2.281854E+02 3.049444E+02 3.049444E+02 - 3.050810E+02 4.547009E+02 4.547009E+02 4.849812E+02 6.666832E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.27500 0.00000 Phonon energies in Hartree : -7.178180E-04 -7.178180E-04 4.074993E-04 4.074993E-04 5.646015E-04 8.389864E-04 8.389864E-04 1.070114E-03 1.404489E-03 1.407724E-03 1.407724E-03 2.060269E-03 2.060269E-03 2.222679E-03 3.148846E-03 Phonon frequencies in cm-1 : - -1.575428E+02 -1.575428E+02 8.943576E+01 8.943576E+01 1.239157E+02 - 1.841362E+02 1.841362E+02 2.348628E+02 3.082496E+02 3.089597E+02 - 3.089597E+02 4.521768E+02 4.521768E+02 4.878216E+02 6.910919E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.30000 0.00000 Phonon energies in Hartree : -7.062168E-04 -7.062168E-04 4.285711E-04 4.285711E-04 5.913958E-04 8.491219E-04 8.491219E-04 1.099662E-03 1.418055E-03 1.426171E-03 1.426171E-03 2.048427E-03 2.048427E-03 2.228216E-03 3.223190E-03 Phonon frequencies in cm-1 : - -1.549967E+02 -1.549967E+02 9.406049E+01 9.406049E+01 1.297964E+02 - 1.863607E+02 1.863607E+02 2.413480E+02 3.112272E+02 3.130083E+02 - 3.130083E+02 4.495778E+02 4.495778E+02 4.890369E+02 7.074085E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.32500 0.00000 Phonon energies in Hartree : -6.958571E-04 -6.958571E-04 4.460613E-04 4.460613E-04 6.146640E-04 8.594891E-04 8.594891E-04 1.128617E-03 1.430488E-03 1.444318E-03 1.444318E-03 2.036528E-03 2.036528E-03 2.231442E-03 3.261376E-03 Phonon frequencies in cm-1 : - -1.527230E+02 -1.527230E+02 9.789914E+01 9.789914E+01 1.349032E+02 - 1.886361E+02 1.886361E+02 2.477028E+02 3.139558E+02 3.169911E+02 - 3.169911E+02 4.469661E+02 4.469661E+02 4.897449E+02 7.157893E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.35000 0.00000 Phonon energies in Hartree : -6.868258E-04 -6.868258E-04 4.602194E-04 4.602194E-04 6.345439E-04 8.696478E-04 8.696478E-04 1.156923E-03 1.441576E-03 1.461674E-03 1.461674E-03 2.024905E-03 2.024905E-03 2.237132E-03 3.266178E-03 Phonon frequencies in cm-1 : - -1.507408E+02 -1.507408E+02 1.010065E+02 1.010065E+02 1.392663E+02 - 1.908656E+02 1.908656E+02 2.539153E+02 3.163894E+02 3.208005E+02 - 3.208005E+02 4.444153E+02 4.444153E+02 4.909938E+02 7.168432E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.37500 0.00000 Phonon energies in Hartree : -6.791690E-04 -6.791690E-04 4.713795E-04 4.713795E-04 6.512369E-04 8.791414E-04 8.791414E-04 1.184018E-03 1.451160E-03 1.477717E-03 1.477717E-03 2.013945E-03 2.013945E-03 2.249498E-03 3.242145E-03 Phonon frequencies in cm-1 : - -1.490604E+02 -1.490604E+02 1.034559E+02 1.034559E+02 1.429300E+02 - 1.929492E+02 1.929492E+02 2.598619E+02 3.184927E+02 3.243213E+02 - 3.243213E+02 4.420099E+02 4.420099E+02 4.937079E+02 7.115685E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.40000 0.00000 Phonon energies in Hartree : -6.729067E-04 -6.729067E-04 4.799042E-04 4.799042E-04 6.649371E-04 8.875398E-04 8.875398E-04 1.208812E-03 1.459122E-03 1.491898E-03 1.491898E-03 2.004077E-03 2.004077E-03 2.271351E-03 3.195664E-03 Phonon frequencies in cm-1 : - -1.476860E+02 -1.476860E+02 1.053268E+02 1.053268E+02 1.459368E+02 - 1.947925E+02 1.947925E+02 2.653036E+02 3.202402E+02 3.274337E+02 - 3.274337E+02 4.398441E+02 4.398441E+02 4.985039E+02 7.013673E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.42500 0.00000 Phonon energies in Hartree : -6.680435E-04 -6.680435E-04 4.861368E-04 4.861368E-04 6.757449E-04 8.944697E-04 8.944697E-04 1.229899E-03 1.465380E-03 1.503671E-03 1.503671E-03 1.995753E-03 1.995753E-03 2.302759E-03 3.135367E-03 Phonon frequencies in cm-1 : - -1.466186E+02 -1.466186E+02 1.066947E+02 1.066947E+02 1.483089E+02 - 1.963134E+02 1.963134E+02 2.699317E+02 3.216138E+02 3.300177E+02 - 3.300177E+02 4.380172E+02 4.380172E+02 5.053971E+02 6.881335E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.45000 0.00000 Phonon energies in Hartree : -6.645761E-04 -6.645761E-04 4.903687E-04 4.903687E-04 6.836265E-04 8.996335E-04 8.996335E-04 1.245923E-03 1.469882E-03 1.512525E-03 1.512525E-03 1.989413E-03 1.989413E-03 2.339340E-03 3.072921E-03 Phonon frequencies in cm-1 : - -1.458576E+02 -1.458576E+02 1.076235E+02 1.076235E+02 1.500387E+02 - 1.974467E+02 1.974467E+02 2.734485E+02 3.226018E+02 3.319608E+02 - 3.319608E+02 4.366258E+02 4.366258E+02 5.134257E+02 6.744283E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.47500 0.00000 Phonon energies in Hartree : -6.624988E-04 -6.624988E-04 4.928181E-04 4.928181E-04 6.884503E-04 9.028171E-04 9.028171E-04 1.255892E-03 1.472594E-03 1.518030E-03 1.518030E-03 1.985436E-03 1.985436E-03 2.370933E-03 3.023761E-03 Phonon frequencies in cm-1 : - -1.454017E+02 -1.454017E+02 1.081611E+02 1.081611E+02 1.510974E+02 - 1.981455E+02 1.981455E+02 2.756364E+02 3.231971E+02 3.331690E+02 - 3.331690E+02 4.357528E+02 4.357528E+02 5.203596E+02 6.636388E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.50000 0.00000 Phonon energies in Hartree : -6.618070E-04 -6.618070E-04 4.936195E-04 4.936195E-04 6.900777E-04 9.038925E-04 9.038925E-04 1.259268E-03 1.473500E-03 1.519899E-03 1.519899E-03 1.984079E-03 1.984079E-03 2.383856E-03 3.004649E-03 Phonon frequencies in cm-1 : - -1.452498E+02 -1.452498E+02 1.083370E+02 1.083370E+02 1.514545E+02 - 1.983815E+02 1.983815E+02 2.763774E+02 3.233959E+02 3.335792E+02 - 3.335792E+02 4.354551E+02 4.354551E+02 5.231959E+02 6.594442E+02 Phonon wavevector (reduced coordinates) : 0.02500 0.50000 0.00000 Phonon energies in Hartree : -6.605215E-04 -6.376617E-04 4.935273E-04 4.935915E-04 6.913289E-04 9.070689E-04 9.093776E-04 1.257458E-03 1.459297E-03 1.520288E-03 1.535345E-03 1.983115E-03 1.984985E-03 2.382714E-03 3.006160E-03 Phonon frequencies in cm-1 : - -1.449677E+02 -1.399506E+02 1.083167E+02 1.083308E+02 1.517291E+02 - 1.990786E+02 1.995853E+02 2.759801E+02 3.202786E+02 3.336646E+02 - 3.369693E+02 4.352433E+02 4.356539E+02 5.229452E+02 6.597760E+02 Phonon wavevector (reduced coordinates) : 0.05000 0.50000 0.00000 Phonon energies in Hartree : -6.567504E-04 -5.625911E-04 4.932572E-04 4.935083E-04 6.966948E-04 9.165310E-04 9.250686E-04 1.251910E-03 1.435258E-03 1.521444E-03 1.563240E-03 1.980219E-03 1.987579E-03 2.379309E-03 3.010787E-03 Phonon frequencies in cm-1 : - -1.441401E+02 -1.234745E+02 1.082574E+02 1.083125E+02 1.529068E+02 - 2.011553E+02 2.030291E+02 2.747625E+02 3.150027E+02 3.339183E+02 - 3.430916E+02 4.346079E+02 4.362231E+02 5.221980E+02 6.607913E+02 Phonon wavevector (reduced coordinates) : 0.07500 0.50000 0.00000 Phonon energies in Hartree : -6.507404E-04 -4.253245E-04 4.928296E-04 4.933718E-04 7.114865E-04 9.320774E-04 9.491258E-04 1.242339E-03 1.411690E-03 1.523336E-03 1.593600E-03 1.975389E-03 1.991498E-03 2.373706E-03 3.018768E-03 Phonon frequencies in cm-1 : - -1.428210E+02 -9.334794E+01 1.081636E+02 1.082826E+02 1.561532E+02 - 2.045673E+02 2.083090E+02 2.726619E+02 3.098302E+02 3.343336E+02 - 3.497548E+02 4.335477E+02 4.370834E+02 5.209682E+02 6.625430E+02 Phonon wavevector (reduced coordinates) : 0.10000 0.50000 0.00000 Phonon energies in Hartree : -6.428710E-04 -1.623286E-04 4.922770E-04 4.931854E-04 7.465117E-04 9.533731E-04 9.795674E-04 1.228501E-03 1.390755E-03 1.525914E-03 1.624566E-03 1.968617E-03 1.996182E-03 2.366007E-03 3.030402E-03 Phonon frequencies in cm-1 : - -1.410939E+02 -3.562702E+01 1.080423E+02 1.082417E+02 1.638404E+02 - 2.092412E+02 2.149902E+02 2.696248E+02 3.052355E+02 3.348994E+02 - 3.565509E+02 4.320615E+02 4.381112E+02 5.192784E+02 6.650963E+02 Phonon wavevector (reduced coordinates) : 0.12500 0.50000 0.00000 Phonon energies in Hartree : -6.336121E-04 3.246389E-04 4.916426E-04 4.929539E-04 8.162005E-04 9.799551E-04 1.015313E-03 1.210487E-03 1.373080E-03 1.529109E-03 1.655513E-03 1.959897E-03 2.000930E-03 2.356346E-03 3.045902E-03 Phonon frequencies in cm-1 : - -1.390618E+02 7.125000E+01 1.079031E+02 1.081909E+02 1.791353E+02 - 2.150753E+02 2.228355E+02 2.656712E+02 3.013562E+02 3.356007E+02 - 3.633432E+02 4.301476E+02 4.391534E+02 5.171582E+02 6.684982E+02 Phonon wavevector (reduced coordinates) : 0.15000 0.50000 0.00000 Phonon energies in Hartree : -6.234731E-04 4.301444E-04 4.909772E-04 4.926829E-04 9.167271E-04 1.011247E-03 1.058475E-03 1.188875E-03 1.358526E-03 1.532838E-03 1.686130E-03 1.949221E-03 2.005013E-03 2.344885E-03 3.065236E-03 Phonon frequencies in cm-1 : - -1.368365E+02 9.440578E+01 1.077570E+02 1.081314E+02 2.011983E+02 - 2.219430E+02 2.323084E+02 2.609278E+02 2.981620E+02 3.364190E+02 - 3.700628E+02 4.278045E+02 4.400495E+02 5.146428E+02 6.727416E+02 Phonon wavevector (reduced coordinates) : 0.17500 0.50000 0.00000 Phonon energies in Hartree : -6.129535E-04 4.725468E-04 4.903366E-04 4.923793E-04 1.011763E-03 1.046584E-03 1.121593E-03 1.164597E-03 1.346517E-03 1.537002E-03 1.716231E-03 1.936583E-03 2.007789E-03 2.331802E-03 3.087990E-03 Phonon frequencies in cm-1 : - -1.345277E+02 1.037120E+02 1.076164E+02 1.080648E+02 2.220562E+02 - 2.296986E+02 2.461612E+02 2.555996E+02 2.955263E+02 3.373330E+02 - 3.766692E+02 4.250309E+02 4.406587E+02 5.117713E+02 6.777356E+02 Phonon wavevector (reduced coordinates) : 0.20000 0.50000 0.00000 Phonon energies in Hartree : -6.025004E-04 4.897762E-04 4.903728E-04 4.920505E-04 1.071312E-03 1.085248E-03 1.138670E-03 1.215774E-03 1.336368E-03 1.541495E-03 1.745703E-03 1.921982E-03 2.008824E-03 2.317282E-03 3.113305E-03 Phonon frequencies in cm-1 : - -1.322336E+02 1.074935E+02 1.076244E+02 1.079926E+02 2.351258E+02 - 2.381843E+02 2.499093E+02 2.668315E+02 2.932990E+02 3.383190E+02 - 3.831374E+02 4.218264E+02 4.408859E+02 5.085847E+02 6.832915E+02 Phonon wavevector (reduced coordinates) : 0.22500 0.50000 0.00000 Phonon energies in Hartree : -5.924813E-04 4.893474E-04 4.917049E-04 4.977476E-04 1.110186E-03 1.112003E-03 1.126505E-03 1.318582E-03 1.327506E-03 1.546202E-03 1.774477E-03 1.905420E-03 2.007971E-03 2.301516E-03 3.139929E-03 Phonon frequencies in cm-1 : - -1.300346E+02 1.073993E+02 1.079167E+02 1.092430E+02 2.436577E+02 - 2.440565E+02 2.472392E+02 2.893953E+02 2.913540E+02 3.393522E+02 - 3.894527E+02 4.181913E+02 4.406987E+02 5.051244E+02 6.891347E+02 Phonon wavevector (reduced coordinates) : 0.25000 0.50000 0.00000 Phonon energies in Hartree : -5.831710E-04 4.890918E-04 4.913509E-04 5.002864E-04 1.085350E-03 1.141150E-03 1.169643E-03 1.319532E-03 1.415020E-03 1.551006E-03 1.802519E-03 1.886903E-03 2.005398E-03 2.284688E-03 3.166371E-03 Phonon frequencies in cm-1 : - -1.279912E+02 1.073432E+02 1.078391E+02 1.098002E+02 2.382068E+02 - 2.504535E+02 2.567070E+02 2.896038E+02 3.105609E+02 3.404064E+02 - 3.956071E+02 4.141273E+02 4.401340E+02 5.014310E+02 6.949382E+02 Phonon wavevector (reduced coordinates) : 0.27500 0.50000 0.00000 Phonon energies in Hartree : -5.747532E-04 4.890376E-04 4.909975E-04 5.004934E-04 1.059333E-03 1.167618E-03 1.214002E-03 1.312208E-03 1.501448E-03 1.555786E-03 1.829809E-03 1.866446E-03 2.001565E-03 2.266977E-03 3.191129E-03 Phonon frequencies in cm-1 : - -1.261437E+02 1.073313E+02 1.077615E+02 1.098456E+02 2.324967E+02 - 2.562625E+02 2.664427E+02 2.879963E+02 3.295297E+02 3.414556E+02 - 4.015967E+02 4.096376E+02 4.392927E+02 4.975439E+02 7.003719E+02 Phonon wavevector (reduced coordinates) : 0.30000 0.50000 0.00000 Phonon energies in Hartree : -5.673305E-04 4.891950E-04 4.906533E-04 4.996126E-04 1.034479E-03 1.190634E-03 1.258994E-03 1.305421E-03 1.560427E-03 1.577239E-03 1.844070E-03 1.856336E-03 1.997182E-03 2.248557E-03 3.212907E-03 Phonon frequencies in cm-1 : - -1.245146E+02 1.073659E+02 1.076860E+02 1.096523E+02 2.270419E+02 - 2.613139E+02 2.763172E+02 2.865068E+02 3.424742E+02 3.461638E+02 - 4.047266E+02 4.074187E+02 4.383307E+02 4.935012E+02 7.051516E+02 Phonon wavevector (reduced coordinates) : 0.32500 0.50000 0.00000 Phonon energies in Hartree : -5.609402E-04 4.895538E-04 4.903268E-04 4.983101E-04 1.011257E-03 1.210634E-03 1.299149E-03 1.304110E-03 1.564817E-03 1.642410E-03 1.819803E-03 1.882076E-03 1.993159E-03 2.229604E-03 3.230798E-03 Phonon frequencies in cm-1 : - -1.231122E+02 1.074446E+02 1.076143E+02 1.093664E+02 2.219453E+02 - 2.657035E+02 2.851303E+02 2.862190E+02 3.434376E+02 3.604674E+02 - 3.994007E+02 4.130680E+02 4.374479E+02 4.893416E+02 7.090783E+02 Phonon wavevector (reduced coordinates) : 0.35000 0.50000 0.00000 Phonon energies in Hartree : -5.555717E-04 4.900260E-04 4.900825E-04 4.969518E-04 9.900934E-04 1.227847E-03 1.293431E-03 1.348923E-03 1.568851E-03 1.696949E-03 1.793684E-03 1.906975E-03 1.990533E-03 2.210312E-03 3.244384E-03 Phonon frequencies in cm-1 : - -1.219339E+02 1.075483E+02 1.075607E+02 1.090683E+02 2.173004E+02 - 2.694812E+02 2.838754E+02 2.960544E+02 3.443230E+02 3.724374E+02 - 3.936681E+02 4.185326E+02 4.368716E+02 4.851074E+02 7.120599E+02 Phonon wavevector (reduced coordinates) : 0.37500 0.50000 0.00000 Phonon energies in Hartree : -5.511824E-04 4.897582E-04 4.907284E-04 4.957318E-04 9.713838E-04 1.242393E-03 1.288345E-03 1.393080E-03 1.572435E-03 1.740687E-03 1.765759E-03 1.930911E-03 1.990298E-03 2.190922E-03 3.253752E-03 Phonon frequencies in cm-1 : - -1.209705E+02 1.074895E+02 1.077024E+02 1.088006E+02 2.131941E+02 - 2.726737E+02 2.827591E+02 3.057457E+02 3.451097E+02 3.820367E+02 - 3.875393E+02 4.237860E+02 4.368200E+02 4.808517E+02 7.141159E+02 Phonon wavevector (reduced coordinates) : 0.40000 0.50000 0.00000 Phonon energies in Hartree : -5.477128E-04 4.895298E-04 4.914218E-04 4.947386E-04 9.554931E-04 1.254327E-03 1.283989E-03 1.436283E-03 1.575487E-03 1.736095E-03 1.773575E-03 1.953635E-03 1.993018E-03 2.171785E-03 3.259441E-03 Phonon frequencies in cm-1 : - -1.202091E+02 1.074394E+02 1.078546E+02 1.085826E+02 2.097065E+02 - 2.752930E+02 2.818031E+02 3.152277E+02 3.457794E+02 3.810288E+02 - 3.892547E+02 4.287732E+02 4.374168E+02 4.766517E+02 7.153646E+02 Phonon wavevector (reduced coordinates) : 0.42500 0.50000 0.00000 Phonon energies in Hartree : -5.450987E-04 4.893462E-04 4.920821E-04 4.939962E-04 9.427486E-04 1.263657E-03 1.280467E-03 1.478259E-03 1.577935E-03 1.704798E-03 1.796228E-03 1.974630E-03 1.998272E-03 2.153498E-03 3.262313E-03 Phonon frequencies in cm-1 : - -1.196353E+02 1.073991E+02 1.079995E+02 1.084196E+02 2.069094E+02 - 2.773406E+02 2.810300E+02 3.244403E+02 3.463166E+02 3.741600E+02 - 3.942265E+02 4.333812E+02 4.385699E+02 4.726382E+02 7.159950E+02 Phonon wavevector (reduced coordinates) : 0.45000 0.50000 0.00000 Phonon energies in Hartree : -5.432801E-04 4.892119E-04 4.926278E-04 4.934936E-04 9.334280E-04 1.270358E-03 1.277873E-03 1.518657E-03 1.579724E-03 1.672102E-03 1.810209E-03 1.992832E-03 2.004446E-03 2.137188E-03 3.263375E-03 Phonon frequencies in cm-1 : - -1.192362E+02 1.073696E+02 1.081193E+02 1.083093E+02 2.048638E+02 - 2.788114E+02 2.804607E+02 3.333066E+02 3.467093E+02 3.669839E+02 - 3.972950E+02 4.373760E+02 4.399251E+02 4.690585E+02 7.162280E+02 Phonon wavevector (reduced coordinates) : 0.47500 0.50000 0.00000 Phonon energies in Hartree : -5.422094E-04 4.891301E-04 4.929878E-04 4.932065E-04 9.277451E-04 1.274399E-03 1.276284E-03 1.556489E-03 1.580814E-03 1.638918E-03 1.817528E-03 2.006114E-03 2.009345E-03 2.125024E-03 3.263564E-03 Phonon frequencies in cm-1 : - -1.190012E+02 1.073516E+02 1.081983E+02 1.082463E+02 2.036165E+02 - 2.796982E+02 2.801120E+02 3.416098E+02 3.469485E+02 3.597010E+02 - 3.989014E+02 4.402912E+02 4.410004E+02 4.663888E+02 7.162695E+02 Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.00000 Phonon energies in Hartree : -5.418561E-04 4.891026E-04 4.931135E-04 4.931135E-04 9.258353E-04 1.275749E-03 1.275749E-03 1.581180E-03 1.581180E-03 1.615781E-03 1.819774E-03 2.011198E-03 2.011198E-03 2.120309E-03 3.263547E-03 Phonon frequencies in cm-1 : - -1.189237E+02 1.073456E+02 1.082259E+02 1.082259E+02 2.031974E+02 - 2.799945E+02 2.799945E+02 3.470288E+02 3.470288E+02 3.546230E+02 - 3.993941E+02 4.414070E+02 4.414070E+02 4.653541E+02 7.162657E+02 Phonon wavevector (reduced coordinates) : 0.48214 0.48214 0.00000 Phonon energies in Hartree : -5.422169E-04 4.891307E-04 4.917388E-04 4.944458E-04 9.277501E-04 1.274945E-03 1.275718E-03 1.556358E-03 1.580470E-03 1.639353E-03 1.817470E-03 2.005255E-03 2.010113E-03 2.125066E-03 3.263582E-03 Phonon frequencies in cm-1 : - -1.190029E+02 1.073518E+02 1.079242E+02 1.085183E+02 2.036176E+02 - 2.798181E+02 2.799876E+02 3.415811E+02 3.468730E+02 3.597963E+02 - 3.988886E+02 4.401025E+02 4.411688E+02 4.663981E+02 7.162734E+02 Phonon wavevector (reduced coordinates) : 0.46429 0.46429 0.00000 Phonon energies in Hartree : -5.433129E-04 4.876921E-04 4.892146E-04 4.982878E-04 9.330576E-04 1.272579E-03 1.275535E-03 1.518609E-03 1.578342E-03 1.673359E-03 1.809835E-03 1.989800E-03 2.007543E-03 2.136884E-03 3.263643E-03 Phonon frequencies in cm-1 : - -1.192434E+02 1.070360E+02 1.073702E+02 1.093615E+02 2.047825E+02 - 2.792987E+02 2.799476E+02 3.332961E+02 3.464060E+02 3.672598E+02 - 3.972130E+02 4.367106E+02 4.406048E+02 4.689919E+02 7.162869E+02 Phonon wavevector (reduced coordinates) : 0.44643 0.44643 0.00000 Phonon energies in Hartree : -5.451838E-04 4.811887E-04 4.893517E-04 5.042087E-04 9.405754E-04 1.268787E-03 1.274947E-03 1.478494E-03 1.574803E-03 1.707260E-03 1.794997E-03 1.968613E-03 2.005268E-03 2.151766E-03 3.263613E-03 Phonon frequencies in cm-1 : - -1.196540E+02 1.056087E+02 1.074003E+02 1.106610E+02 2.064324E+02 - 2.784666E+02 2.798184E+02 3.244920E+02 3.456294E+02 3.747003E+02 - 3.939562E+02 4.320605E+02 4.401054E+02 4.722581E+02 7.162803E+02 Phonon wavevector (reduced coordinates) : 0.42857 0.42857 0.00000 Phonon energies in Hartree : -5.478922E-04 4.725439E-04 4.895334E-04 5.115912E-04 9.487023E-04 1.263813E-03 1.273562E-03 1.436923E-03 1.569866E-03 1.740188E-03 1.770908E-03 1.943961E-03 2.005269E-03 2.167107E-03 3.263326E-03 Phonon frequencies in cm-1 : - -1.202484E+02 1.037114E+02 1.074402E+02 1.122813E+02 2.082161E+02 - 2.773749E+02 2.795145E+02 3.153682E+02 3.445458E+02 3.819271E+02 - 3.886693E+02 4.266501E+02 4.401057E+02 4.756250E+02 7.162172E+02 Phonon wavevector (reduced coordinates) : 0.41071 0.41071 0.00000 Phonon energies in Hartree : -5.515189E-04 4.621423E-04 4.897377E-04 5.197429E-04 9.558164E-04 1.257990E-03 1.270892E-03 1.394153E-03 1.563548E-03 1.736614E-03 1.771948E-03 1.916864E-03 2.008611E-03 2.181484E-03 3.262598E-03 Phonon frequencies in cm-1 : - -1.210444E+02 1.014285E+02 1.074850E+02 1.140704E+02 2.097775E+02 - 2.760968E+02 2.789285E+02 3.059812E+02 3.431592E+02 3.811427E+02 - 3.888975E+02 4.207030E+02 4.408392E+02 4.787805E+02 7.160575E+02 Phonon wavevector (reduced coordinates) : 0.39286 0.39286 0.00000 Phonon energies in Hartree : -5.561564E-04 4.504379E-04 4.899213E-04 5.279973E-04 9.606325E-04 1.251700E-03 1.266395E-03 1.350342E-03 1.555875E-03 1.692830E-03 1.802467E-03 1.887734E-03 2.015047E-03 2.194081E-03 3.261238E-03 Phonon frequencies in cm-1 : - -1.220622E+02 9.885970E+01 1.075253E+02 1.158820E+02 2.108345E+02 - 2.747164E+02 2.779416E+02 2.963657E+02 3.414752E+02 3.715333E+02 - 3.955959E+02 4.143096E+02 4.422516E+02 4.815452E+02 7.157591E+02 Phonon wavevector (reduced coordinates) : 0.37500 0.37500 0.00000 Phonon energies in Hartree : -5.619013E-04 4.379957E-04 4.900073E-04 5.357842E-04 9.624668E-04 1.245284E-03 1.259512E-03 1.305645E-03 1.546882E-03 1.641584E-03 1.831713E-03 1.856740E-03 2.023541E-03 2.204403E-03 3.259012E-03 Phonon frequencies in cm-1 : - -1.233231E+02 9.612894E+01 1.075442E+02 1.175910E+02 2.112370E+02 - 2.733083E+02 2.764308E+02 2.865560E+02 3.395014E+02 3.602861E+02 - 4.020146E+02 4.075073E+02 4.441160E+02 4.838105E+02 7.152705E+02 Phonon wavevector (reduced coordinates) : 0.35714 0.35714 0.00000 Phonon energies in Hartree : -5.688471E-04 4.255496E-04 4.898735E-04 5.426660E-04 9.613913E-04 1.238935E-03 1.249695E-03 1.260249E-03 1.536614E-03 1.585598E-03 1.824003E-03 1.859664E-03 2.032974E-03 2.212167E-03 3.255562E-03 Phonon frequencies in cm-1 : - -1.248475E+02 9.339734E+01 1.075148E+02 1.191014E+02 2.110010E+02 - 2.719149E+02 2.742764E+02 2.765926E+02 3.372477E+02 3.479985E+02 - 4.003225E+02 4.081491E+02 4.461863E+02 4.855145E+02 7.145132E+02 Phonon wavevector (reduced coordinates) : 0.33929 0.33929 0.00000 Phonon energies in Hartree : -5.770762E-04 4.140068E-04 4.893374E-04 5.483443E-04 9.582583E-04 1.214389E-03 1.232605E-03 1.236441E-03 1.525128E-03 1.527835E-03 1.789706E-03 1.886305E-03 2.042537E-03 2.217252E-03 3.250283E-03 Phonon frequencies in cm-1 : - -1.266536E+02 9.086399E+01 1.073971E+02 1.203477E+02 2.103134E+02 - 2.665275E+02 2.705255E+02 2.713674E+02 3.347269E+02 3.353210E+02 - 3.927950E+02 4.139962E+02 4.482850E+02 4.866306E+02 7.133546E+02 Phonon wavevector (reduced coordinates) : 0.32143 0.32143 0.00000 Phonon energies in Hartree : -5.866540E-04 4.042846E-04 4.881418E-04 5.526447E-04 9.545633E-04 1.168371E-03 1.219312E-03 1.225939E-03 1.471211E-03 1.512497E-03 1.754143E-03 1.911624E-03 2.051847E-03 2.219664E-03 3.242185E-03 Phonon frequencies in cm-1 : - -1.287557E+02 8.873022E+01 1.071347E+02 1.212915E+02 2.095024E+02 - 2.564278E+02 2.676081E+02 2.690626E+02 3.228936E+02 3.319548E+02 - 3.849898E+02 4.195529E+02 4.503284E+02 4.871599E+02 7.115773E+02 Phonon wavevector (reduced coordinates) : 0.30357 0.30357 0.00000 Phonon energies in Hartree : -5.976224E-04 3.969188E-04 4.859398E-04 5.554857E-04 9.521209E-04 1.122591E-03 1.197979E-03 1.218210E-03 1.418444E-03 1.498812E-03 1.717737E-03 1.935608E-03 2.060896E-03 2.219473E-03 3.229772E-03 Phonon frequencies in cm-1 : - -1.311630E+02 8.711361E+01 1.066515E+02 1.219150E+02 2.089664E+02 - 2.463803E+02 2.629260E+02 2.673662E+02 3.113125E+02 3.289511E+02 - 3.769998E+02 4.248169E+02 4.523143E+02 4.871181E+02 7.088530E+02 Phonon wavevector (reduced coordinates) : 0.28571 0.28571 0.00000 Phonon energies in Hartree : -6.099959E-04 3.915944E-04 4.822823E-04 5.568337E-04 9.525444E-04 1.077554E-03 1.172264E-03 1.208187E-03 1.372062E-03 1.484179E-03 1.681003E-03 1.958248E-03 2.069909E-03 2.216738E-03 3.210988E-03 Phonon frequencies in cm-1 : - -1.338786E+02 8.594504E+01 1.058487E+02 1.222109E+02 2.090593E+02 - 2.364959E+02 2.572822E+02 2.651664E+02 3.011328E+02 3.257396E+02 - 3.689374E+02 4.297858E+02 4.542924E+02 4.865177E+02 7.047305E+02 Phonon wavevector (reduced coordinates) : 0.26786 0.26786 0.00000 Phonon energies in Hartree : -6.237561E-04 3.869926E-04 4.766124E-04 5.566447E-04 9.565800E-04 1.033888E-03 1.142194E-03 1.194107E-03 1.334414E-03 1.468728E-03 1.644475E-03 1.979534E-03 2.079177E-03 2.211383E-03 3.183254E-03 Phonon frequencies in cm-1 : - -1.368986E+02 8.493506E+01 1.046043E+02 1.221694E+02 2.099450E+02 - 2.269123E+02 2.506827E+02 2.620761E+02 2.928700E+02 3.223486E+02 - 3.609205E+02 4.344575E+02 4.563267E+02 4.853425E+02 6.986436E+02 Phonon wavevector (reduced coordinates) : 0.25000 0.25000 0.00000 Phonon energies in Hartree : -6.388463E-04 3.812291E-04 4.682768E-04 5.547955E-04 9.635013E-04 9.923424E-04 1.108054E-03 1.174296E-03 1.307064E-03 1.452610E-03 1.608631E-03 1.999458E-03 2.088897E-03 2.203081E-03 3.143618E-03 Phonon frequencies in cm-1 : - -1.402106E+02 8.367012E+01 1.027749E+02 1.217635E+02 2.114641E+02 - 2.177940E+02 2.431898E+02 2.577282E+02 2.868674E+02 3.188111E+02 - 3.530538E+02 4.388303E+02 4.584599E+02 4.835203E+02 6.899444E+02 Phonon wavevector (reduced coordinates) : 0.23214 0.23214 0.00000 Phonon energies in Hartree : -6.551642E-04 3.726301E-04 4.565685E-04 5.510079E-04 9.537504E-04 9.709518E-04 1.070419E-03 1.148376E-03 1.289526E-03 1.436000E-03 1.573819E-03 2.018011E-03 2.099055E-03 2.191099E-03 3.089024E-03 Phonon frequencies in cm-1 : - -1.437919E+02 8.178285E+01 1.002052E+02 1.209323E+02 2.093240E+02 - 2.130993E+02 2.349299E+02 2.520393E+02 2.830182E+02 3.151655E+02 - 3.454133E+02 4.429023E+02 4.606893E+02 4.808905E+02 6.779623E+02 Phonon wavevector (reduced coordinates) : 0.21429 0.21429 0.00000 Phonon energies in Hartree : -6.725527E-04 3.602714E-04 4.408161E-04 5.447742E-04 9.189452E-04 9.755896E-04 1.030171E-03 1.116745E-03 1.279480E-03 1.419093E-03 1.540223E-03 2.035189E-03 2.109381E-03 2.174120E-03 3.016717E-03 Phonon frequencies in cm-1 : - -1.476083E+02 7.907043E+01 9.674795E+01 1.195641E+02 2.016852E+02 - 2.141172E+02 2.260964E+02 2.450972E+02 2.808135E+02 3.114550E+02 - 3.380398E+02 4.466724E+02 4.629557E+02 4.771642E+02 6.620928E+02 Phonon wavevector (reduced coordinates) : 0.19643 0.19643 0.00000 Phonon energies in Hartree : -6.907903E-04 3.440092E-04 4.205184E-04 5.352943E-04 8.886199E-04 9.744427E-04 9.884802E-04 1.078227E-03 1.274557E-03 1.402111E-03 1.507884E-03 2.050987E-03 2.119380E-03 2.149926E-03 2.924861E-03 Phonon frequencies in cm-1 : - -1.516109E+02 7.550130E+01 9.229312E+01 1.174835E+02 1.950295E+02 - 2.138654E+02 2.169463E+02 2.366435E+02 2.797329E+02 3.077278E+02 - 3.309423E+02 4.501396E+02 4.651502E+02 4.718543E+02 6.419327E+02 Phonon wavevector (reduced coordinates) : 0.17857 0.17857 0.00000 Phonon energies in Hartree : -7.095837E-04 3.241861E-04 3.954854E-04 5.214519E-04 8.631746E-04 9.467588E-04 9.661366E-04 1.028890E-03 1.273098E-03 1.385293E-03 1.476756E-03 2.065401E-03 2.114717E-03 2.128421E-03 2.813546E-03 Phonon frequencies in cm-1 : - -1.557356E+02 7.115063E+01 8.679901E+01 1.144455E+02 1.894449E+02 - 2.077895E+02 2.120425E+02 2.258153E+02 2.794128E+02 3.040367E+02 - 3.241104E+02 4.533032E+02 4.641267E+02 4.671345E+02 6.175019E+02 Phonon wavevector (reduced coordinates) : 0.16071 0.16071 0.00000 Phonon energies in Hartree : -7.285672E-04 3.013005E-04 3.659151E-04 5.018732E-04 8.426210E-04 9.065379E-04 9.491569E-04 9.645821E-04 1.273868E-03 1.368899E-03 1.446775E-03 2.061635E-03 2.078432E-03 2.135877E-03 2.686589E-03 Phonon frequencies in cm-1 : - -1.599020E+02 6.612781E+01 8.030909E+01 1.101484E+02 1.849339E+02 - 1.989621E+02 2.083159E+02 2.117013E+02 2.795818E+02 3.004386E+02 - 3.175303E+02 4.524766E+02 4.561631E+02 4.687709E+02 5.896382E+02 Speed of sound for this q and mode: in atomic units: 0.1581644669E-02 in units km/s: 3.46015 Partial Debye temperature for this q and mode: in atomic units: 0.8223704247E-03 in SI units K : 259.68373 Speed of sound for this q and mode: in atomic units: 0.1920832293E-02 in units km/s: 4.20219 Partial Debye temperature for this q and mode: in atomic units: 0.9987298031E-03 in SI units K : 315.37355 Speed of sound for this q and mode: in atomic units: 0.2634529834E-02 in units km/s: 5.76354 Partial Debye temperature for this q and mode: in atomic units: 0.1369814258E-02 in SI units K : 432.55262 Phonon wavevector (reduced coordinates) : 0.14286 0.14286 0.00000 Phonon energies in Hartree : -7.473110E-04 2.757745E-04 3.323536E-04 4.751313E-04 8.265997E-04 8.692108E-04 8.693383E-04 9.335939E-04 1.275809E-03 1.353200E-03 1.417922E-03 1.978342E-03 2.090079E-03 2.141262E-03 2.554230E-03 Phonon frequencies in cm-1 : - -1.640158E+02 6.052551E+01 7.294318E+01 1.042793E+02 1.814177E+02 - 1.907697E+02 1.907977E+02 2.049002E+02 2.800077E+02 2.969930E+02 - 3.111978E+02 4.341959E+02 4.587193E+02 4.699527E+02 5.605887E+02 Speed of sound for this q and mode: in atomic units: 0.1628605009E-02 in units km/s: 3.56288 Partial Debye temperature for this q and mode: in atomic units: 0.8467872837E-03 in SI units K : 267.39396 Speed of sound for this q and mode: in atomic units: 0.1962736443E-02 in units km/s: 4.29386 Partial Debye temperature for this q and mode: in atomic units: 0.1020517714E-02 in SI units K : 322.25362 Speed of sound for this q and mode: in atomic units: 0.2805920045E-02 in units km/s: 6.13849 Partial Debye temperature for this q and mode: in atomic units: 0.1458927978E-02 in SI units K : 460.69247 Phonon wavevector (reduced coordinates) : 0.12500 0.12500 0.00000 Phonon energies in Hartree : -7.653406E-04 2.477971E-04 2.955549E-04 4.401010E-04 7.444596E-04 8.144987E-04 8.355710E-04 9.107616E-04 1.278085E-03 1.338475E-03 1.390215E-03 1.846870E-03 2.100344E-03 2.144340E-03 2.433465E-03 Phonon frequencies in cm-1 : - -1.679728E+02 5.438518E+01 6.486681E+01 9.659100E+01 1.633900E+02 - 1.787618E+02 1.833866E+02 1.998891E+02 2.805072E+02 2.937613E+02 - 3.051170E+02 4.053411E+02 4.609723E+02 4.706283E+02 5.340839E+02 Speed of sound for this q and mode: in atomic units: 0.1672437272E-02 in units km/s: 3.65878 Partial Debye temperature for this q and mode: in atomic units: 0.8695777103E-03 in SI units K : 274.59060 Speed of sound for this q and mode: in atomic units: 0.1994765209E-02 in units km/s: 4.36393 Partial Debye temperature for this q and mode: in atomic units: 0.1037170955E-02 in SI units K : 327.51230 Speed of sound for this q and mode: in atomic units: 0.2970338014E-02 in units km/s: 6.49818 Partial Debye temperature for this q and mode: in atomic units: 0.1544416506E-02 in SI units K : 487.68758 Phonon wavevector (reduced coordinates) : 0.10714 0.10714 0.00000 Phonon energies in Hartree : -7.821645E-04 2.169719E-04 2.563162E-04 3.963180E-04 5.698683E-04 8.050557E-04 8.056069E-04 8.865208E-04 1.280156E-03 1.325004E-03 1.363360E-03 1.653799E-03 2.109230E-03 2.145182E-03 2.338239E-03 Phonon frequencies in cm-1 : - -1.716653E+02 4.761982E+01 5.625491E+01 8.698174E+01 1.250716E+02 - 1.766893E+02 1.768103E+02 1.945688E+02 2.809618E+02 2.908049E+02 - 2.992229E+02 3.629670E+02 4.629225E+02 4.708130E+02 5.131842E+02 Speed of sound for this q and mode: in atomic units: 0.1708455909E-02 in units km/s: 3.73757 Partial Debye temperature for this q and mode: in atomic units: 0.8883054702E-03 in SI units K : 280.50435 Speed of sound for this q and mode: in atomic units: 0.2018256781E-02 in units km/s: 4.41532 Partial Debye temperature for this q and mode: in atomic units: 0.1049385313E-02 in SI units K : 331.36928 Speed of sound for this q and mode: in atomic units: 0.3120643175E-02 in units km/s: 6.82700 Partial Debye temperature for this q and mode: in atomic units: 0.1622567131E-02 in SI units K : 512.36557 Phonon wavevector (reduced coordinates) : 0.08929 0.08929 0.00000 Phonon energies in Hartree : -7.973047E-04 1.726960E-04 2.153531E-04 2.912082E-04 3.441007E-04 7.737247E-04 7.992361E-04 8.620716E-04 1.281758E-03 1.313059E-03 1.328215E-03 1.409812E-03 2.116741E-03 2.144153E-03 2.268754E-03 Phonon frequencies in cm-1 : - -1.749882E+02 3.790239E+01 4.726454E+01 6.391281E+01 7.552138E+01 - 1.698129E+02 1.754120E+02 1.892029E+02 2.813134E+02 2.881831E+02 - 2.915096E+02 3.094179E+02 4.645709E+02 4.705873E+02 4.979340E+02 Speed of sound for this q and mode: in atomic units: 0.1631788500E-02 in units km/s: 3.56985 Partial Debye temperature for this q and mode: in atomic units: 0.8484425284E-03 in SI units K : 267.91664 Speed of sound for this q and mode: in atomic units: 0.2034851245E-02 in units km/s: 4.45163 Partial Debye temperature for this q and mode: in atomic units: 0.1058013544E-02 in SI units K : 334.09386 Speed of sound for this q and mode: in atomic units: 0.3251376095E-02 in units km/s: 7.11301 Partial Debye temperature for this q and mode: in atomic units: 0.1690541240E-02 in SI units K : 533.83007 Phonon wavevector (reduced coordinates) : 0.07143 0.07143 0.00000 Phonon energies in Hartree : -8.103245E-04 -4.027410E-04 1.576651E-04 1.732394E-04 2.843408E-04 7.204999E-04 7.947911E-04 8.388464E-04 1.090584E-03 1.282834E-03 1.302892E-03 1.327447E-03 2.122879E-03 2.141852E-03 2.218040E-03 Phonon frequencies in cm-1 : - -1.778457E+02 -8.839144E+01 3.460348E+01 3.802166E+01 6.240560E+01 - 1.581314E+02 1.744365E+02 1.841055E+02 2.393556E+02 2.815495E+02 - 2.859517E+02 2.913409E+02 4.659180E+02 4.700822E+02 4.868035E+02 Speed of sound for this q and mode: in atomic units: 0.1862203211E-02 in units km/s: 4.07393 Partial Debye temperature for this q and mode: in atomic units: 0.9682458240E-03 in SI units K : 305.74749 Speed of sound for this q and mode: in atomic units: 0.2046153996E-02 in units km/s: 4.47635 Partial Debye temperature for this q and mode: in atomic units: 0.1063890369E-02 in SI units K : 335.94961 Speed of sound for this q and mode: in atomic units: 0.3358387695E-02 in units km/s: 7.34712 Partial Debye temperature for this q and mode: in atomic units: 0.1746181534E-02 in SI units K : 551.39986 Phonon wavevector (reduced coordinates) : 0.05357 0.05357 0.00000 Phonon energies in Hartree : -8.208499E-04 -6.143356E-04 1.195286E-04 1.303987E-04 2.175896E-04 4.799797E-04 7.917966E-04 8.184106E-04 8.672693E-04 1.283454E-03 1.294727E-03 1.308101E-03 2.127649E-03 2.139001E-03 2.180798E-03 Phonon frequencies in cm-1 : - -1.801557E+02 -1.348311E+02 2.623350E+01 2.861920E+01 4.775539E+01 - 1.053434E+02 1.737793E+02 1.796204E+02 1.903436E+02 2.816856E+02 - 2.841598E+02 2.870949E+02 4.669649E+02 4.694564E+02 4.786299E+02 Speed of sound for this q and mode: in atomic units: 0.1882358001E-02 in units km/s: 4.11802 Partial Debye temperature for this q and mode: in atomic units: 0.9787252341E-03 in SI units K : 309.05662 Speed of sound for this q and mode: in atomic units: 0.2053541435E-02 in units km/s: 4.49251 Partial Debye temperature for this q and mode: in atomic units: 0.1067731441E-02 in SI units K : 337.16252 Speed of sound for this q and mode: in atomic units: 0.3426639514E-02 in units km/s: 7.49643 Partial Debye temperature for this q and mode: in atomic units: 0.1781668821E-02 in SI units K : 562.60585 Phonon wavevector (reduced coordinates) : 0.03571 0.03571 0.00000 Phonon energies in Hartree : -8.285830E-04 -7.407612E-04 -4.938549E-04 8.081350E-05 8.712459E-05 1.495485E-04 7.898978E-04 8.023502E-04 8.093022E-04 1.283751E-03 1.288754E-03 1.294756E-03 2.131053E-03 2.136328E-03 2.154677E-03 Phonon frequencies in cm-1 : - -1.818529E+02 -1.625783E+02 -1.083886E+02 1.773651E+01 1.912164E+01 - 3.282210E+01 1.733625E+02 1.760955E+02 1.776213E+02 2.817508E+02 - 2.828487E+02 2.841662E+02 4.677121E+02 4.688698E+02 4.728970E+02 Speed of sound for this q and mode: in atomic units: 0.1908998238E-02 in units km/s: 4.17630 Partial Debye temperature for this q and mode: in atomic units: 0.9925767287E-03 in SI units K : 313.43057 Speed of sound for this q and mode: in atomic units: 0.2058080423E-02 in units km/s: 4.50244 Partial Debye temperature for this q and mode: in atomic units: 0.1070091472E-02 in SI units K : 337.90776 Speed of sound for this q and mode: in atomic units: 0.3532674341E-02 in units km/s: 7.72840 Partial Debye temperature for this q and mode: in atomic units: 0.1836801246E-02 in SI units K : 580.01527 Phonon wavevector (reduced coordinates) : 0.01786 0.01786 0.00000 Phonon energies in Hartree : -8.333090E-04 -8.117876E-04 -7.613560E-04 4.080515E-05 4.361382E-05 7.535895E-05 7.888521E-04 7.920635E-04 7.927891E-04 1.283862E-03 1.285111E-03 1.286628E-03 2.133095E-03 2.134449E-03 2.139012E-03 Phonon frequencies in cm-1 : - -1.828902E+02 -1.781668E+02 -1.670983E+02 8.955695E+00 9.572126E+00 - 1.653938E+01 1.731330E+02 1.738378E+02 1.739971E+02 2.817751E+02 - 2.820492E+02 2.823822E+02 4.681601E+02 4.684574E+02 4.694590E+02 Speed of sound for this q and mode: in atomic units: 0.1927820422E-02 in units km/s: 4.21748 Partial Debye temperature for this q and mode: in atomic units: 0.1002363255E-02 in SI units K : 316.52091 Speed of sound for this q and mode: in atomic units: 0.2060514589E-02 in units km/s: 4.50777 Partial Debye temperature for this q and mode: in atomic units: 0.1071357107E-02 in SI units K : 338.30742 Speed of sound for this q and mode: in atomic units: 0.3560298671E-02 in units km/s: 7.78883 Partial Debye temperature for this q and mode: in atomic units: 0.1851164416E-02 in SI units K : 584.55080 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000 Phonon energies in Hartree : -8.348986E-04 -8.348986E-04 -8.348986E-04 0.000000E+00 0.000000E+00 0.000000E+00 7.885189E-04 7.885189E-04 7.885189E-04 1.283887E-03 1.283887E-03 1.283887E-03 2.133775E-03 2.133775E-03 2.133775E-03 Phonon frequencies in cm-1 : - -1.832391E+02 -1.832391E+02 -1.832391E+02 0.000000E+00 0.000000E+00 - 0.000000E+00 1.730599E+02 1.730599E+02 1.730599E+02 2.817805E+02 - 2.817805E+02 2.817805E+02 4.683095E+02 4.683095E+02 4.683095E+02 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 Symmetry characters of vibration mode # 7 degenerate with vibration modes # 8 to 9 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 # 10 degenerate with vibration modes # 11 to 12 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 # 13 degenerate with vibration modes # 14 to 15 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) : 0.01429 0.01429 0.01429 Phonon energies in Hartree : -8.196632E-04 -8.196632E-04 -7.717886E-04 4.092742E-05 4.092742E-05 7.439279E-05 7.908976E-04 7.908976E-04 7.915782E-04 1.283377E-03 1.286032E-03 1.286032E-03 2.133989E-03 2.133989E-03 2.138369E-03 Phonon frequencies in cm-1 : - -1.798953E+02 -1.798953E+02 -1.693880E+02 8.982531E+00 8.982531E+00 - 1.632733E+01 1.735820E+02 1.735820E+02 1.737313E+02 2.816687E+02 - 2.822514E+02 2.822514E+02 4.683564E+02 4.683564E+02 4.693177E+02 Speed of sound for this q and mode: in atomic units: 0.1973469292E-02 in units km/s: 4.31734 Partial Debye temperature for this q and mode: in atomic units: 0.1026098220E-02 in SI units K : 324.01581 Speed of sound for this q and mode: in atomic units: 0.1973469292E-02 in units km/s: 4.31734 Partial Debye temperature for this q and mode: in atomic units: 0.1026098220E-02 in SI units K : 324.01581 Speed of sound for this q and mode: in atomic units: 0.3587127858E-02 in units km/s: 7.84753 Partial Debye temperature for this q and mode: in atomic units: 0.1865114155E-02 in SI units K : 588.95577 Phonon wavevector (reduced coordinates) : 0.02857 0.02857 0.02857 Phonon energies in Hartree : -7.737658E-04 -7.737658E-04 -5.524067E-04 8.135792E-05 8.135792E-05 1.479728E-04 7.978660E-04 7.978660E-04 8.040579E-04 1.281836E-03 1.292385E-03 1.292385E-03 2.134541E-03 2.134541E-03 2.152135E-03 Phonon frequencies in cm-1 : - -1.698220E+02 -1.698220E+02 -1.212392E+02 1.785600E+01 1.785600E+01 - 3.247629E+01 1.751113E+02 1.751113E+02 1.764703E+02 2.813304E+02 - 2.836457E+02 2.836457E+02 4.684776E+02 4.684776E+02 4.723390E+02 Speed of sound for this q and mode: in atomic units: 0.1961488733E-02 in units km/s: 4.29113 Partial Debye temperature for this q and mode: in atomic units: 0.1019868972E-02 in SI units K : 322.04877 Speed of sound for this q and mode: in atomic units: 0.1961488733E-02 in units km/s: 4.29113 Partial Debye temperature for this q and mode: in atomic units: 0.1019868972E-02 in SI units K : 322.04877 Speed of sound for this q and mode: in atomic units: 0.3567533073E-02 in units km/s: 7.80466 Partial Debye temperature for this q and mode: in atomic units: 0.1854925917E-02 in SI units K : 585.73858 Phonon wavevector (reduced coordinates) : 0.04286 0.04286 0.04286 Phonon energies in Hartree : -6.962521E-04 -6.962521E-04 1.209375E-04 1.209375E-04 2.118015E-04 3.422116E-04 8.089477E-04 8.089477E-04 8.473087E-04 1.279228E-03 1.302710E-03 1.302710E-03 2.135177E-03 2.135177E-03 2.175144E-03 Phonon frequencies in cm-1 : - -1.528097E+02 -1.528097E+02 2.654271E+01 2.654271E+01 4.648506E+01 - 7.510678E+01 1.775435E+02 1.775435E+02 1.859628E+02 2.807580E+02 - 2.859118E+02 2.859118E+02 4.686171E+02 4.686171E+02 4.773889E+02 Speed of sound for this q and mode: in atomic units: 0.1943818550E-02 in units km/s: 4.25247 Partial Debye temperature for this q and mode: in atomic units: 0.1010681424E-02 in SI units K : 319.14757 Speed of sound for this q and mode: in atomic units: 0.1943818550E-02 in units km/s: 4.25247 Partial Debye temperature for this q and mode: in atomic units: 0.1010681424E-02 in SI units K : 319.14757 Speed of sound for this q and mode: in atomic units: 0.3404268340E-02 in units km/s: 7.44749 Partial Debye temperature for this q and mode: in atomic units: 0.1770037010E-02 in SI units K : 558.93282 Phonon wavevector (reduced coordinates) : 0.05714 0.05714 0.05714 Phonon energies in Hartree : -5.837607E-04 -5.837607E-04 1.596792E-04 1.596792E-04 2.830033E-04 6.582452E-04 8.234279E-04 8.234279E-04 1.016003E-03 1.275505E-03 1.316663E-03 1.316663E-03 2.135518E-03 2.135518E-03 2.207914E-03 Phonon frequencies in cm-1 : - -1.281207E+02 -1.281207E+02 3.504553E+01 3.504553E+01 6.211205E+01 - 1.444681E+02 1.807215E+02 1.807215E+02 2.229869E+02 2.799410E+02 - 2.889742E+02 2.889742E+02 4.686921E+02 4.686921E+02 4.845810E+02 Speed of sound for this q and mode: in atomic units: 0.1924882592E-02 in units km/s: 4.21105 Partial Debye temperature for this q and mode: in atomic units: 0.1000835742E-02 in SI units K : 316.03856 Speed of sound for this q and mode: in atomic units: 0.1924882592E-02 in units km/s: 4.21105 Partial Debye temperature for this q and mode: in atomic units: 0.1000835742E-02 in SI units K : 316.03856 Speed of sound for this q and mode: in atomic units: 0.3411517109E-02 in units km/s: 7.46335 Partial Debye temperature for this q and mode: in atomic units: 0.1773805981E-02 in SI units K : 560.12296 Phonon wavevector (reduced coordinates) : 0.07143 0.07143 0.07143 Phonon energies in Hartree : -4.242891E-04 -4.242891E-04 1.988045E-04 1.988045E-04 3.440994E-04 7.268030E-04 8.404390E-04 8.404390E-04 1.270621E-03 1.287753E-03 1.333851E-03 1.333851E-03 2.135126E-03 2.135126E-03 2.252032E-03 Phonon frequencies in cm-1 : - -9.312069E+01 -9.312069E+01 4.363254E+01 4.363254E+01 7.552109E+01 - 1.595148E+02 1.844550E+02 1.844550E+02 2.788692E+02 2.826292E+02 - 2.927464E+02 2.927464E+02 4.686061E+02 4.686061E+02 4.942640E+02 Speed of sound for this q and mode: in atomic units: 0.1917220957E-02 in units km/s: 4.19429 Partial Debye temperature for this q and mode: in atomic units: 0.9968521016E-03 in SI units K : 314.78062 Speed of sound for this q and mode: in atomic units: 0.1917220957E-02 in units km/s: 4.19429 Partial Debye temperature for this q and mode: in atomic units: 0.9968521016E-03 in SI units K : 314.78062 Speed of sound for this q and mode: in atomic units: 0.3318409098E-02 in units km/s: 7.25965 Partial Debye temperature for this q and mode: in atomic units: 0.1725394807E-02 in SI units K : 544.83594 Phonon wavevector (reduced coordinates) : 0.08571 0.08571 0.08571 Phonon energies in Hartree : -1.461039E-04 -1.461039E-04 2.498222E-04 2.498222E-04 3.970520E-04 7.562271E-04 8.590345E-04 8.590345E-04 1.264544E-03 1.353877E-03 1.353877E-03 1.535842E-03 2.133572E-03 2.133572E-03 2.310857E-03 Phonon frequencies in cm-1 : - -3.206611E+01 -3.206611E+01 5.482963E+01 5.482963E+01 8.714283E+01 - 1.659727E+02 1.885363E+02 1.885363E+02 2.775353E+02 2.971416E+02 - 2.971416E+02 3.370784E+02 4.682649E+02 4.682649E+02 5.071744E+02 Speed of sound for this q and mode: in atomic units: 0.2007685733E-02 in units km/s: 4.39220 Partial Debye temperature for this q and mode: in atomic units: 0.1043888935E-02 in SI units K : 329.63366 Speed of sound for this q and mode: in atomic units: 0.2007685733E-02 in units km/s: 4.39220 Partial Debye temperature for this q and mode: in atomic units: 0.1043888935E-02 in SI units K : 329.63366 Speed of sound for this q and mode: in atomic units: 0.3190891742E-02 in units km/s: 6.98069 Partial Debye temperature for this q and mode: in atomic units: 0.1659092620E-02 in SI units K : 523.89939 Phonon wavevector (reduced coordinates) : 0.10000 0.10000 0.10000 Phonon energies in Hartree : 2.335107E-04 2.335107E-04 4.042580E-04 4.042580E-04 4.398330E-04 7.835788E-04 8.782367E-04 8.782367E-04 1.257262E-03 1.376374E-03 1.376374E-03 1.734893E-03 2.130505E-03 2.130505E-03 2.389100E-03 Phonon frequencies in cm-1 : - 5.124967E+01 5.124967E+01 8.872437E+01 8.872437E+01 9.653218E+01 - 1.719757E+02 1.927507E+02 1.927507E+02 2.759370E+02 3.020792E+02 - 3.020792E+02 3.807650E+02 4.675918E+02 4.675918E+02 5.243468E+02 Speed of sound for this q and mode: in atomic units: 0.1608513393E-02 in units km/s: 3.51893 Partial Debye temperature for this q and mode: in atomic units: 0.8363407204E-03 in SI units K : 264.09520 Speed of sound for this q and mode: in atomic units: 0.1608513393E-02 in units km/s: 3.51893 Partial Debye temperature for this q and mode: in atomic units: 0.8363407204E-03 in SI units K : 264.09520 Speed of sound for this q and mode: in atomic units: 0.3029742472E-02 in units km/s: 6.62814 Partial Debye temperature for this q and mode: in atomic units: 0.1575303640E-02 in SI units K : 497.44096 Phonon wavevector (reduced coordinates) : 0.11429 0.11429 0.11429 Phonon energies in Hartree : 2.751200E-04 2.751200E-04 4.711269E-04 5.533062E-04 5.533062E-04 8.168167E-04 8.970877E-04 8.970877E-04 1.248788E-03 1.400991E-03 1.400991E-03 1.880732E-03 2.125710E-03 2.125710E-03 2.488784E-03 Phonon frequencies in cm-1 : - 6.038186E+01 6.038186E+01 1.034004E+02 1.214367E+02 1.214367E+02 - 1.792705E+02 1.968880E+02 1.968880E+02 2.740773E+02 3.074820E+02 - 3.074820E+02 4.127730E+02 4.665394E+02 4.665394E+02 5.462249E+02 Speed of sound for this q and mode: in atomic units: 0.1658242961E-02 in units km/s: 3.62772 Partial Debye temperature for this q and mode: in atomic units: 0.8621974297E-03 in SI units K : 272.26009 Speed of sound for this q and mode: in atomic units: 0.1658242961E-02 in units km/s: 3.62772 Partial Debye temperature for this q and mode: in atomic units: 0.8621974297E-03 in SI units K : 272.26009 Speed of sound for this q and mode: in atomic units: 0.2839644102E-02 in units km/s: 6.21226 Partial Debye temperature for this q and mode: in atomic units: 0.1476462680E-02 in SI units K : 466.22949 Phonon wavevector (reduced coordinates) : 0.12857 0.12857 0.12857 Phonon energies in Hartree : 3.054842E-04 3.054842E-04 4.913744E-04 6.595005E-04 6.595005E-04 8.577147E-04 9.147692E-04 9.147692E-04 1.239156E-03 1.427361E-03 1.427361E-03 1.979758E-03 2.119132E-03 2.119132E-03 2.603630E-03 Phonon frequencies in cm-1 : - 6.704603E+01 6.704603E+01 1.078442E+02 1.447436E+02 1.447436E+02 - 1.882466E+02 2.007686E+02 2.007686E+02 2.719633E+02 3.132695E+02 - 3.132695E+02 4.345066E+02 4.650957E+02 4.650957E+02 5.714308E+02 Speed of sound for this q and mode: in atomic units: 0.1636674222E-02 in units km/s: 3.58054 Partial Debye temperature for this q and mode: in atomic units: 0.8509828417E-03 in SI units K : 268.71881 Speed of sound for this q and mode: in atomic units: 0.1636674222E-02 in units km/s: 3.58054 Partial Debye temperature for this q and mode: in atomic units: 0.8509828417E-03 in SI units K : 268.71881 Speed of sound for this q and mode: in atomic units: 0.2632606739E-02 in units km/s: 5.75933 Partial Debye temperature for this q and mode: in atomic units: 0.1368814352E-02 in SI units K : 432.23687 Phonon wavevector (reduced coordinates) : 0.14286 0.14286 0.14286 Phonon energies in Hartree : 3.319791E-04 3.319791E-04 5.026751E-04 7.389992E-04 7.389992E-04 9.052863E-04 9.308572E-04 9.308572E-04 1.228406E-03 1.455076E-03 1.455076E-03 2.045117E-03 2.110873E-03 2.110873E-03 2.721515E-03 Phonon frequencies in cm-1 : - 7.286099E+01 7.286099E+01 1.103244E+02 1.621916E+02 1.621916E+02 - 1.986874E+02 2.042995E+02 2.042995E+02 2.696040E+02 3.193524E+02 - 3.193524E+02 4.488514E+02 4.632831E+02 4.632831E+02 5.973035E+02 Speed of sound for this q and mode: in atomic units: 0.1600761940E-02 in units km/s: 3.50197 Partial Debye temperature for this q and mode: in atomic units: 0.8323103805E-03 in SI units K : 262.82252 Speed of sound for this q and mode: in atomic units: 0.1600761940E-02 in units km/s: 3.50197 Partial Debye temperature for this q and mode: in atomic units: 0.8323103805E-03 in SI units K : 262.82252 Speed of sound for this q and mode: in atomic units: 0.2632606739E-02 in units km/s: 5.75933 Partial Debye temperature for this q and mode: in atomic units: 0.1368814352E-02 in SI units K : 432.23687 Phonon wavevector (reduced coordinates) : 0.15714 0.15714 0.15714 Phonon energies in Hartree : 3.557069E-04 3.557069E-04 5.077208E-04 8.005735E-04 8.005735E-04 9.456881E-04 9.456881E-04 9.575470E-04 1.216574E-03 1.483699E-03 1.483699E-03 2.088748E-03 2.101162E-03 2.101162E-03 2.832263E-03 Phonon frequencies in cm-1 : - 7.806865E+01 7.806865E+01 1.114318E+02 1.757056E+02 1.757056E+02 - 2.075546E+02 2.075546E+02 2.101573E+02 2.670072E+02 3.256344E+02 - 3.256344E+02 4.584272E+02 4.611517E+02 4.611517E+02 6.216100E+02 Phonon wavevector (reduced coordinates) : 0.17143 0.17143 0.17143 Phonon energies in Hartree : 3.770546E-04 3.770546E-04 5.088932E-04 8.492495E-04 8.492495E-04 9.607282E-04 9.607282E-04 1.012594E-03 1.203678E-03 1.512800E-03 1.512800E-03 2.090297E-03 2.090297E-03 2.118354E-03 2.930547E-03 Phonon frequencies in cm-1 : - 8.275392E+01 8.275392E+01 1.116892E+02 1.863887E+02 1.863887E+02 - 2.108555E+02 2.108555E+02 2.222386E+02 2.641769E+02 3.320211E+02 - 3.320211E+02 4.587672E+02 4.587672E+02 4.649250E+02 6.431808E+02 Phonon wavevector (reduced coordinates) : 0.18571 0.18571 0.18571 Phonon energies in Hartree : 3.963397E-04 3.963397E-04 5.079616E-04 8.873479E-04 8.873479E-04 9.787648E-04 9.787648E-04 1.068952E-03 1.189711E-03 1.541989E-03 1.541989E-03 2.078591E-03 2.078591E-03 2.138379E-03 3.014726E-03 Phonon frequencies in cm-1 : - 8.698651E+01 8.698651E+01 1.114847E+02 1.947503E+02 1.947503E+02 - 2.148141E+02 2.148141E+02 2.346079E+02 2.611115E+02 3.384274E+02 - 3.384274E+02 4.561981E+02 4.561981E+02 4.693199E+02 6.616558E+02 Phonon wavevector (reduced coordinates) : 0.20000 0.20000 0.20000 Phonon energies in Hartree : 4.139567E-04 4.139567E-04 5.061270E-04 9.155348E-04 9.155348E-04 1.003059E-03 1.003059E-03 1.125555E-03 1.174644E-03 1.570933E-03 1.570933E-03 2.066318E-03 2.066318E-03 2.151382E-03 3.085242E-03 Phonon frequencies in cm-1 : - 9.085299E+01 9.085299E+01 1.110820E+02 2.009367E+02 2.009367E+02 - 2.201460E+02 2.201460E+02 2.470307E+02 2.578045E+02 3.447799E+02 - 3.447799E+02 4.535045E+02 4.535045E+02 4.721738E+02 6.771323E+02 Phonon wavevector (reduced coordinates) : 0.21429 0.21429 0.21429 Phonon energies in Hartree : 4.303658E-04 4.303658E-04 5.041585E-04 9.353954E-04 9.353954E-04 1.034717E-03 1.034717E-03 1.158433E-03 1.181625E-03 1.599343E-03 1.599343E-03 2.053680E-03 2.053680E-03 2.158902E-03 3.143555E-03 Phonon frequencies in cm-1 : - 9.445438E+01 9.445438E+01 1.106500E+02 2.052956E+02 2.052956E+02 - 2.270941E+02 2.270941E+02 2.542466E+02 2.593368E+02 3.510152E+02 - 3.510152E+02 4.507307E+02 4.507307E+02 4.738242E+02 6.899305E+02 Phonon wavevector (reduced coordinates) : 0.22857 0.22857 0.22857 Phonon energies in Hartree : 4.459987E-04 4.459987E-04 5.025271E-04 9.498938E-04 9.498938E-04 1.072216E-03 1.072216E-03 1.141041E-03 1.236585E-03 1.626959E-03 1.626959E-03 2.040801E-03 2.040801E-03 2.161906E-03 3.191504E-03 Phonon frequencies in cm-1 : - 9.788540E+01 9.788540E+01 1.102919E+02 2.084776E+02 2.084776E+02 - 2.353243E+02 2.353243E+02 2.504295E+02 2.713991E+02 3.570761E+02 - 3.570761E+02 4.479040E+02 4.479040E+02 4.744836E+02 7.004542E+02 Phonon wavevector (reduced coordinates) : 0.24286 0.24286 0.24286 Phonon energies in Hartree : 4.611503E-04 4.611503E-04 5.015153E-04 9.611226E-04 9.611226E-04 1.113783E-03 1.113783E-03 1.122456E-03 1.289991E-03 1.653534E-03 1.653534E-03 2.027742E-03 2.027742E-03 2.161044E-03 3.230945E-03 Phonon frequencies in cm-1 : - 1.012108E+02 1.012108E+02 1.100699E+02 2.109420E+02 2.109420E+02 - 2.444472E+02 2.444472E+02 2.463506E+02 2.831203E+02 3.629088E+02 - 3.629088E+02 4.450380E+02 4.450380E+02 4.742943E+02 7.091106E+02 Phonon wavevector (reduced coordinates) : 0.25714 0.25714 0.25714 Phonon energies in Hartree : 4.759279E-04 4.759279E-04 5.013030E-04 9.697863E-04 9.697863E-04 1.102713E-03 1.158169E-03 1.158169E-03 1.341493E-03 1.678831E-03 1.678831E-03 2.014542E-03 2.014542E-03 2.156781E-03 3.263548E-03 Phonon frequencies in cm-1 : - 1.044541E+02 1.044541E+02 1.100233E+02 2.128435E+02 2.128435E+02 - 2.420175E+02 2.541886E+02 2.541886E+02 2.944237E+02 3.684608E+02 - 3.684608E+02 4.421410E+02 4.421410E+02 4.733587E+02 7.162659E+02 Phonon wavevector (reduced coordinates) : 0.27143 0.27143 0.27143 Phonon energies in Hartree : 4.902762E-04 4.902762E-04 5.020266E-04 9.758454E-04 9.758454E-04 1.081907E-03 1.204331E-03 1.204331E-03 1.390816E-03 1.702612E-03 1.702612E-03 2.001254E-03 2.001254E-03 2.149492E-03 3.290702E-03 Phonon frequencies in cm-1 : - 1.076032E+02 1.076032E+02 1.101821E+02 2.141733E+02 2.141733E+02 - 2.374512E+02 2.643201E+02 2.643201E+02 3.052488E+02 3.736801E+02 - 3.736801E+02 4.392246E+02 4.392246E+02 4.717589E+02 7.222257E+02 Phonon wavevector (reduced coordinates) : 0.28571 0.28571 0.28571 Phonon energies in Hartree : 5.038119E-04 5.040494E-04 5.040494E-04 9.790234E-04 9.790234E-04 1.060201E-03 1.251252E-03 1.251252E-03 1.437740E-03 1.724637E-03 1.724637E-03 1.987990E-03 1.987990E-03 2.139511E-03 3.313507E-03 Phonon frequencies in cm-1 : - 1.105739E+02 1.106261E+02 1.106261E+02 2.148708E+02 2.148708E+02 - 2.326872E+02 2.746180E+02 2.746180E+02 3.155474E+02 3.785141E+02 - 3.785141E+02 4.363133E+02 4.363133E+02 4.695683E+02 7.272308E+02 Phonon wavevector (reduced coordinates) : 0.30000 0.30000 0.30000 Phonon energies in Hartree : 5.067810E-04 5.170834E-04 5.170834E-04 9.790530E-04 9.790530E-04 1.037819E-03 1.297953E-03 1.297953E-03 1.482094E-03 1.744662E-03 1.744662E-03 1.974948E-03 1.974948E-03 2.127168E-03 3.332797E-03 Phonon frequencies in cm-1 : - 1.112256E+02 1.134867E+02 1.134867E+02 2.148773E+02 2.148773E+02 - 2.277749E+02 2.848677E+02 2.848677E+02 3.252820E+02 3.829090E+02 - 3.829090E+02 4.334509E+02 4.334509E+02 4.668593E+02 7.314644E+02 Phonon wavevector (reduced coordinates) : 0.31429 0.31429 0.31429 Phonon energies in Hartree : 5.110366E-04 5.292427E-04 5.292427E-04 9.757793E-04 9.757793E-04 1.015034E-03 1.343567E-03 1.343567E-03 1.523747E-03 1.762429E-03 1.762429E-03 1.962427E-03 1.962427E-03 2.112805E-03 3.349194E-03 Phonon frequencies in cm-1 : - 1.121596E+02 1.161553E+02 1.161553E+02 2.141588E+02 2.141588E+02 - 2.227742E+02 2.948790E+02 2.948790E+02 3.344239E+02 3.868085E+02 - 3.868085E+02 4.307028E+02 4.307028E+02 4.637072E+02 7.350632E+02 Phonon wavevector (reduced coordinates) : 0.32857 0.32857 0.32857 Phonon energies in Hartree : 5.166336E-04 5.404393E-04 5.404393E-04 9.691988E-04 9.691988E-04 9.921492E-04 1.387394E-03 1.387394E-03 1.562607E-03 1.777679E-03 1.777679E-03 1.950818E-03 1.950818E-03 2.096787E-03 3.363164E-03 Phonon frequencies in cm-1 : - 1.133880E+02 1.186127E+02 1.186127E+02 2.127145E+02 2.127145E+02 - 2.177516E+02 3.044978E+02 3.044978E+02 3.429527E+02 3.901554E+02 - 3.901554E+02 4.281551E+02 4.281551E+02 4.601916E+02 7.381292E+02 Phonon wavevector (reduced coordinates) : 0.34286 0.34286 0.34286 Phonon energies in Hartree : 5.235464E-04 5.506313E-04 5.506313E-04 9.594715E-04 9.594715E-04 9.694758E-04 1.428898E-03 1.428898E-03 1.598620E-03 1.790158E-03 1.790158E-03 1.940575E-03 1.940575E-03 2.079497E-03 3.375063E-03 Phonon frequencies in cm-1 : - 1.149051E+02 1.208496E+02 1.208496E+02 2.105796E+02 2.105796E+02 - 2.127753E+02 3.136068E+02 3.136068E+02 3.508564E+02 3.928943E+02 - 3.928943E+02 4.259070E+02 4.259070E+02 4.563969E+02 7.407407E+02 Phonon wavevector (reduced coordinates) : 0.35714 0.35714 0.35714 Phonon energies in Hartree : 5.316451E-04 5.598131E-04 5.598131E-04 9.469201E-04 9.469201E-04 9.473178E-04 1.467678E-03 1.467678E-03 1.631767E-03 1.799673E-03 1.799673E-03 1.932143E-03 1.932143E-03 2.061333E-03 3.385172E-03 Phonon frequencies in cm-1 : - 1.166826E+02 1.228648E+02 1.228648E+02 2.078249E+02 2.078249E+02 - 2.079122E+02 3.221180E+02 3.221180E+02 3.581315E+02 3.949826E+02 - 3.949826E+02 4.240563E+02 4.240563E+02 4.524103E+02 7.429595E+02 Phonon wavevector (reduced coordinates) : 0.37143 0.37143 0.37143 Phonon energies in Hartree : 5.406878E-04 5.680027E-04 5.680027E-04 9.259625E-04 9.320210E-04 9.320210E-04 1.503420E-03 1.503420E-03 1.662074E-03 1.806180E-03 1.806180E-03 1.925845E-03 1.925845E-03 2.042695E-03 3.393721E-03 Phonon frequencies in cm-1 : - 1.186673E+02 1.246622E+02 1.246622E+02 2.032253E+02 2.045550E+02 - 2.045550E+02 3.299624E+02 3.299624E+02 3.647831E+02 3.964108E+02 - 3.964108E+02 4.226741E+02 4.226741E+02 4.483196E+02 7.448358E+02 Phonon wavevector (reduced coordinates) : 0.38571 0.38571 0.38571 Phonon energies in Hartree : 5.503329E-04 5.752303E-04 5.752303E-04 9.056817E-04 9.153877E-04 9.153877E-04 1.535850E-03 1.535850E-03 1.689602E-03 1.809910E-03 1.809910E-03 1.921747E-03 1.921747E-03 2.023973E-03 3.400900E-03 Phonon frequencies in cm-1 : - 1.207841E+02 1.262485E+02 1.262485E+02 1.987742E+02 2.009044E+02 - 2.009044E+02 3.370800E+02 3.370800E+02 3.708247E+02 3.972293E+02 - 3.972293E+02 4.217747E+02 4.217747E+02 4.442108E+02 7.464113E+02 Phonon wavevector (reduced coordinates) : 0.40000 0.40000 0.40000 Phonon energies in Hartree : 5.601681E-04 5.815291E-04 5.815291E-04 8.867402E-04 8.977487E-04 8.977487E-04 1.564706E-03 1.564706E-03 1.714440E-03 1.811418E-03 1.811418E-03 1.919587E-03 1.919587E-03 2.005544E-03 3.406867E-03 Phonon frequencies in cm-1 : - 1.229427E+02 1.276309E+02 1.276309E+02 1.946170E+02 1.970331E+02 - 1.970331E+02 3.434134E+02 3.434134E+02 3.762762E+02 3.975603E+02 - 3.975603E+02 4.213006E+02 4.213006E+02 4.401660E+02 7.477210E+02 Phonon wavevector (reduced coordinates) : 0.41429 0.41429 0.41429 Phonon energies in Hartree : 5.697502E-04 5.869289E-04 5.869289E-04 8.694083E-04 8.799200E-04 8.799200E-04 1.589738E-03 1.589738E-03 1.736693E-03 1.811486E-03 1.811486E-03 1.918862E-03 1.918862E-03 1.987763E-03 3.411758E-03 Phonon frequencies in cm-1 : - 1.250457E+02 1.288160E+02 1.288160E+02 1.908131E+02 1.931201E+02 - 1.931201E+02 3.489072E+02 3.489072E+02 3.811601E+02 3.975752E+02 - 3.975752E+02 4.211414E+02 4.211414E+02 4.362635E+02 7.487944E+02 Phonon wavevector (reduced coordinates) : 0.42857 0.42857 0.42857 Phonon energies in Hartree : 5.786449E-04 5.914531E-04 5.914531E-04 8.539727E-04 8.627717E-04 8.627717E-04 1.610732E-03 1.610732E-03 1.756442E-03 1.810904E-03 1.810904E-03 1.919011E-03 1.919011E-03 1.970983E-03 3.415688E-03 Phonon frequencies in cm-1 : - 1.269979E+02 1.298090E+02 1.298090E+02 1.874254E+02 1.893565E+02 - 1.893565E+02 3.535149E+02 3.535149E+02 3.854944E+02 3.974475E+02 - 3.974475E+02 4.211742E+02 4.211742E+02 4.325807E+02 7.496568E+02 Phonon wavevector (reduced coordinates) : 0.44286 0.44286 0.44286 Phonon energies in Hartree : 5.864604E-04 5.951197E-04 5.951197E-04 8.407378E-04 8.471870E-04 8.471870E-04 1.627567E-03 1.627567E-03 1.773692E-03 1.810280E-03 1.810280E-03 1.919566E-03 1.919566E-03 1.955589E-03 3.418753E-03 Phonon frequencies in cm-1 : - 1.287132E+02 1.306137E+02 1.306137E+02 1.845206E+02 1.859361E+02 - 1.859361E+02 3.572097E+02 3.572097E+02 3.892804E+02 3.973106E+02 - 3.973106E+02 4.212961E+02 4.212961E+02 4.292022E+02 7.503297E+02 Phonon wavevector (reduced coordinates) : 0.45714 0.45714 0.45714 Phonon energies in Hartree : 5.928696E-04 5.979436E-04 5.979436E-04 8.300152E-04 8.340120E-04 8.340120E-04 1.640267E-03 1.640267E-03 1.788288E-03 1.809933E-03 1.809933E-03 1.920207E-03 1.920207E-03 1.942075E-03 3.421041E-03 Phonon frequencies in cm-1 : - 1.301198E+02 1.312335E+02 1.312335E+02 1.821673E+02 1.830445E+02 - 1.830445E+02 3.599969E+02 3.599969E+02 3.924839E+02 3.972344E+02 - 3.972344E+02 4.214368E+02 4.214368E+02 4.262362E+02 7.508317E+02 Phonon wavevector (reduced coordinates) : 0.47143 0.47143 0.47143 Phonon energies in Hartree : 5.976210E-04 5.999411E-04 5.999411E-04 8.221006E-04 8.239967E-04 8.239967E-04 1.649014E-03 1.649014E-03 1.799788E-03 1.809894E-03 1.809894E-03 1.920747E-03 1.920747E-03 1.931151E-03 3.422620E-03 Phonon frequencies in cm-1 : - 1.311626E+02 1.316718E+02 1.316718E+02 1.804302E+02 1.808464E+02 - 1.808464E+02 3.619168E+02 3.619168E+02 3.950078E+02 3.972259E+02 - 3.972259E+02 4.215552E+02 4.215552E+02 4.238387E+02 7.511782E+02 Phonon wavevector (reduced coordinates) : 0.48571 0.48571 0.48571 Phonon energies in Hartree : 6.005396E-04 6.011294E-04 6.011294E-04 8.172411E-04 8.177333E-04 8.177333E-04 1.654091E-03 1.654091E-03 1.807377E-03 1.810005E-03 1.810005E-03 1.921093E-03 1.921093E-03 1.923828E-03 3.423544E-03 Phonon frequencies in cm-1 : - 1.318032E+02 1.319327E+02 1.319327E+02 1.793637E+02 1.794717E+02 - 1.794717E+02 3.630311E+02 3.630311E+02 3.966735E+02 3.972501E+02 - 3.972501E+02 4.216312E+02 4.216312E+02 4.222314E+02 7.513811E+02 Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.50000 Phonon energies in Hartree : 6.015236E-04 6.015236E-04 6.015236E-04 8.156019E-04 8.156019E-04 8.156019E-04 1.655750E-03 1.655750E-03 1.810069E-03 1.810069E-03 1.810069E-03 1.921211E-03 1.921211E-03 1.921211E-03 3.423849E-03 Phonon frequencies in cm-1 : - 1.320192E+02 1.320192E+02 1.320192E+02 1.790039E+02 1.790039E+02 - 1.790039E+02 3.633951E+02 3.633951E+02 3.972643E+02 3.972643E+02 - 3.972643E+02 4.216572E+02 4.216572E+02 4.216572E+02 7.514479E+02 Phonon wavevector (reduced coordinates) : 0.48214 0.50000 0.48214 Phonon energies in Hartree : 6.005943E-04 6.009180E-04 6.012120E-04 8.170777E-04 8.175928E-04 8.182855E-04 1.652584E-03 1.655450E-03 1.807641E-03 1.809227E-03 1.810400E-03 1.920740E-03 1.921761E-03 1.923622E-03 3.423530E-03 Phonon frequencies in cm-1 : - 1.318152E+02 1.318863E+02 1.319508E+02 1.793278E+02 1.794409E+02 - 1.795929E+02 3.627003E+02 3.633294E+02 3.967312E+02 3.970795E+02 - 3.973370E+02 4.215536E+02 4.217778E+02 4.221863E+02 7.513780E+02 Phonon wavevector (reduced coordinates) : 0.46429 0.50000 0.46429 Phonon energies in Hartree : 5.978125E-04 5.991116E-04 6.002801E-04 8.214868E-04 8.234982E-04 8.261183E-04 1.642935E-03 1.654380E-03 1.800741E-03 1.806876E-03 1.811556E-03 1.919318E-03 1.923179E-03 1.930623E-03 3.422544E-03 Phonon frequencies in cm-1 : - 1.312047E+02 1.314898E+02 1.317463E+02 1.802955E+02 1.807370E+02 - 1.813120E+02 3.605825E+02 3.630944E+02 3.952170E+02 3.965634E+02 - 3.975905E+02 4.212416E+02 4.220890E+02 4.237229E+02 7.511615E+02 Phonon wavevector (reduced coordinates) : 0.44643 0.50000 0.44643 Phonon energies in Hartree : 5.932086E-04 5.961338E-04 5.987364E-04 8.287741E-04 8.331151E-04 8.384839E-04 1.626469E-03 1.651991E-03 1.790390E-03 1.803408E-03 1.813896E-03 1.916928E-03 1.924943E-03 1.941657E-03 3.420798E-03 Phonon frequencies in cm-1 : - 1.301942E+02 1.308363E+02 1.314075E+02 1.818949E+02 1.828476E+02 - 1.840259E+02 3.569687E+02 3.625700E+02 3.929453E+02 3.958022E+02 - 3.981042E+02 4.207170E+02 4.224762E+02 4.261444E+02 7.507783E+02 Phonon wavevector (reduced coordinates) : 0.42857 0.50000 0.42857 Phonon energies in Hartree : 5.868638E-04 5.920301E-04 5.965957E-04 8.388514E-04 8.461091E-04 8.544710E-04 1.602934E-03 1.647292E-03 1.777997E-03 1.799198E-03 1.817728E-03 1.913541E-03 1.926551E-03 1.956079E-03 3.418144E-03 Phonon frequencies in cm-1 : - 1.288017E+02 1.299356E+02 1.309376E+02 1.841066E+02 1.856995E+02 - 1.875347E+02 3.518034E+02 3.615388E+02 3.902251E+02 3.948783E+02 - 3.989453E+02 4.199737E+02 4.228290E+02 4.293097E+02 7.501958E+02 Phonon wavevector (reduced coordinates) : 0.41071 0.50000 0.41071 Phonon energies in Hartree : 5.789309E-04 5.868569E-04 5.938795E-04 8.516006E-04 8.620360E-04 8.730066E-04 1.572332E-03 1.638854E-03 1.765161E-03 1.794474E-03 1.823135E-03 1.909124E-03 1.927704E-03 1.973306E-03 3.414382E-03 Phonon frequencies in cm-1 : - 1.270606E+02 1.288002E+02 1.303415E+02 1.869047E+02 1.891950E+02 - 1.916028E+02 3.450870E+02 3.596869E+02 3.874080E+02 3.938414E+02 - 4.001319E+02 4.190044E+02 4.230821E+02 4.330906E+02 7.493702E+02 Phonon wavevector (reduced coordinates) : 0.39286 0.50000 0.39286 Phonon energies in Hartree : 5.696393E-04 5.806768E-04 5.906166E-04 8.668791E-04 8.803806E-04 8.929853E-04 1.534928E-03 1.625118E-03 1.753316E-03 1.789302E-03 1.829972E-03 1.903642E-03 1.928361E-03 1.992841E-03 3.409269E-03 Phonon frequencies in cm-1 : - 1.250214E+02 1.274438E+02 1.296254E+02 1.902580E+02 1.932212E+02 - 1.959876E+02 3.368778E+02 3.566721E+02 3.848084E+02 3.927064E+02 - 4.016324E+02 4.178012E+02 4.232264E+02 4.373779E+02 7.482481E+02 Phonon wavevector (reduced coordinates) : 0.37500 0.50000 0.37500 Phonon energies in Hartree : 5.592846E-04 5.735536E-04 5.868424E-04 8.845249E-04 9.006028E-04 9.133689E-04 1.491172E-03 1.605067E-03 1.743065E-03 1.783631E-03 1.837956E-03 1.897062E-03 1.928719E-03 2.014252E-03 3.402530E-03 Phonon frequencies in cm-1 : - 1.227488E+02 1.258805E+02 1.287970E+02 1.941308E+02 1.976595E+02 - 2.004613E+02 3.272745E+02 3.522714E+02 3.825586E+02 3.914619E+02 - 4.033848E+02 4.163569E+02 4.233049E+02 4.420773E+02 7.467691E+02 Phonon wavevector (reduced coordinates) : 0.35714 0.50000 0.35714 Phonon energies in Hartree : 5.482109E-04 5.655493E-04 5.825995E-04 9.043614E-04 9.221809E-04 9.332470E-04 1.441600E-03 1.578686E-03 1.733766E-03 1.777339E-03 1.846763E-03 1.889355E-03 1.929164E-03 2.037153E-03 3.393870E-03 Phonon frequencies in cm-1 : - 1.203184E+02 1.241237E+02 1.278658E+02 1.984844E+02 2.023953E+02 - 2.048240E+02 3.163946E+02 3.464815E+02 3.805177E+02 3.900808E+02 - 4.053177E+02 4.146656E+02 4.234026E+02 4.471033E+02 7.448685E+02 Phonon wavevector (reduced coordinates) : 0.33929 0.50000 0.33929 Phonon energies in Hartree : 5.367909E-04 5.567223E-04 5.779361E-04 9.262019E-04 9.446406E-04 9.518601E-04 1.386764E-03 1.546682E-03 1.723885E-03 1.770269E-03 1.856087E-03 1.880505E-03 1.930198E-03 2.061176E-03 3.382993E-03 Phonon frequencies in cm-1 : - 1.178120E+02 1.221864E+02 1.268423E+02 2.032778E+02 2.073246E+02 - 2.089092E+02 3.043594E+02 3.394574E+02 3.783490E+02 3.885290E+02 - 4.073641E+02 4.127232E+02 4.236295E+02 4.523758E+02 7.424811E+02 Phonon wavevector (reduced coordinates) : 0.32143 0.50000 0.32143 Phonon energies in Hartree : 5.254073E-04 5.471278E-04 5.729056E-04 9.498530E-04 9.675726E-04 9.685964E-04 1.327177E-03 1.509934E-03 1.711659E-03 1.762263E-03 1.865677E-03 1.870502E-03 1.932309E-03 2.085974E-03 3.369620E-03 Phonon frequencies in cm-1 : - 1.153136E+02 1.200807E+02 1.257383E+02 2.084686E+02 2.123576E+02 - 2.125823E+02 2.912816E+02 3.313923E+02 3.756658E+02 3.867721E+02 - 4.094687E+02 4.105276E+02 4.240928E+02 4.578184E+02 7.395462E+02 Phonon wavevector (reduced coordinates) : 0.30357 0.50000 0.30357 Phonon energies in Hartree : 5.144359E-04 5.368173E-04 5.675655E-04 9.751179E-04 9.829666E-04 9.906373E-04 1.263277E-03 1.469204E-03 1.695529E-03 1.753184E-03 1.859343E-03 1.875346E-03 1.935831E-03 2.111212E-03 3.353524E-03 Phonon frequencies in cm-1 : - 1.129056E+02 1.178178E+02 1.245662E+02 2.140137E+02 2.157362E+02 - 2.174198E+02 2.772571E+02 3.224530E+02 3.721255E+02 3.847795E+02 - 4.080787E+02 4.115908E+02 4.248658E+02 4.633575E+02 7.360135E+02 Phonon wavevector (reduced coordinates) : 0.28571 0.50000 0.28571 Phonon energies in Hartree : 5.042297E-04 5.258360E-04 5.619761E-04 9.945542E-04 1.001800E-03 1.013562E-03 1.195404E-03 1.425078E-03 1.674280E-03 1.742926E-03 1.847036E-03 1.884971E-03 1.940839E-03 2.136572E-03 3.334556E-03 Phonon frequencies in cm-1 : - 1.106656E+02 1.154077E+02 1.233395E+02 2.182794E+02 2.198696E+02 - 2.224512E+02 2.623609E+02 3.127686E+02 3.674619E+02 3.825280E+02 - 4.053775E+02 4.137033E+02 4.259650E+02 4.689234E+02 7.318505E+02 Phonon wavevector (reduced coordinates) : 0.26786 0.50000 0.26786 Phonon energies in Hartree : 4.951033E-04 5.142136E-04 5.562001E-04 1.002849E-03 1.029704E-03 1.036134E-03 1.123907E-03 1.377997E-03 1.647029E-03 1.731424E-03 1.833588E-03 1.894477E-03 1.947140E-03 2.161756E-03 3.312686E-03 Phonon frequencies in cm-1 : - 1.086626E+02 1.128568E+02 1.220718E+02 2.201000E+02 2.259939E+02 - 2.274052E+02 2.466690E+02 3.024353E+02 3.614810E+02 3.800036E+02 - 4.024261E+02 4.157896E+02 4.273478E+02 4.744507E+02 7.270506E+02 Phonon wavevector (reduced coordinates) : 0.25000 0.50000 0.25000 Phonon energies in Hartree : 4.873187E-04 5.019429E-04 5.503018E-04 1.005480E-03 1.050841E-03 1.058191E-03 1.058641E-03 1.328270E-03 1.613131E-03 1.718662E-03 1.819010E-03 1.903820E-03 1.954340E-03 2.186488E-03 3.288040E-03 Phonon frequencies in cm-1 : - 1.069541E+02 1.101637E+02 1.207773E+02 2.206774E+02 2.306329E+02 - 2.322462E+02 2.323448E+02 2.915216E+02 3.540413E+02 3.772027E+02 - 3.992266E+02 4.178401E+02 4.289281E+02 4.798787E+02 7.216415E+02 Phonon wavevector (reduced coordinates) : 0.23214 0.50000 0.23214 Phonon energies in Hartree : 4.810714E-04 4.889362E-04 5.443468E-04 9.611258E-04 1.016995E-03 1.079613E-03 1.088430E-03 1.276086E-03 1.572101E-03 1.704671E-03 1.803309E-03 1.912967E-03 1.961946E-03 2.210517E-03 3.260934E-03 Phonon frequencies in cm-1 : - 1.055830E+02 1.073091E+02 1.194703E+02 2.109427E+02 2.232045E+02 - 2.369477E+02 2.388829E+02 2.800684E+02 3.450364E+02 3.741320E+02 - 3.957805E+02 4.198477E+02 4.305975E+02 4.851525E+02 7.156923E+02 Phonon wavevector (reduced coordinates) : 0.21429 0.50000 0.21429 Phonon energies in Hartree : 4.749436E-04 4.764795E-04 5.384016E-04 8.771168E-04 1.014201E-03 1.100312E-03 1.118903E-03 1.221485E-03 1.523610E-03 1.689528E-03 1.786487E-03 1.921882E-03 1.969447E-03 2.233620E-03 3.231889E-03 Phonon frequencies in cm-1 : - 1.042381E+02 1.045752E+02 1.181655E+02 1.925049E+02 2.225914E+02 - 2.414906E+02 2.455707E+02 2.680849E+02 3.343937E+02 3.708085E+02 - 3.920886E+02 4.218044E+02 4.322437E+02 4.902229E+02 7.093175E+02 Phonon wavevector (reduced coordinates) : 0.19643 0.50000 0.19643 Phonon energies in Hartree : 4.593988E-04 4.735745E-04 5.325344E-04 7.845122E-04 1.010106E-03 1.120226E-03 1.149901E-03 1.164325E-03 1.467583E-03 1.673357E-03 1.768545E-03 1.930516E-03 1.976366E-03 2.255598E-03 3.201629E-03 Phonon frequencies in cm-1 : - 1.008264E+02 1.039376E+02 1.168778E+02 1.721805E+02 2.216925E+02 - 2.458612E+02 2.523742E+02 2.555398E+02 3.220973E+02 3.672595E+02 - 3.881507E+02 4.236993E+02 4.337623E+02 4.950466E+02 7.026763E+02 Phonon wavevector (reduced coordinates) : 0.17857 0.50000 0.17857 Phonon energies in Hartree : 4.411201E-04 4.722990E-04 5.268151E-04 6.824797E-04 1.003438E-03 1.104243E-03 1.139311E-03 1.181285E-03 1.404426E-03 1.656328E-03 1.749477E-03 1.938801E-03 1.982298E-03 2.276279E-03 3.171046E-03 Phonon frequencies in cm-1 : - 9.681467E+01 1.036577E+02 1.156225E+02 1.497870E+02 2.202291E+02 - 2.423533E+02 2.500498E+02 2.592622E+02 3.082359E+02 3.635219E+02 - 3.839658E+02 4.255176E+02 4.350641E+02 4.995855E+02 6.959641E+02 Phonon wavevector (reduced coordinates) : 0.16071 0.50000 0.16071 Phonon energies in Hartree : 4.176926E-04 4.725087E-04 5.213155E-04 5.670556E-04 9.943036E-04 1.040690E-03 1.157532E-03 1.212928E-03 1.335353E-03 1.638655E-03 1.729281E-03 1.946653E-03 1.986934E-03 2.295509E-03 3.141126E-03 Phonon frequencies in cm-1 : - 9.167293E+01 1.037037E+02 1.144155E+02 1.244543E+02 2.182244E+02 - 2.284051E+02 2.540488E+02 2.662068E+02 2.930761E+02 3.596432E+02 - 3.795333E+02 4.272410E+02 4.360817E+02 5.038059E+02 6.893975E+02 Phonon wavevector (reduced coordinates) : 0.14286 0.50000 0.14286 Phonon energies in Hartree : 3.840774E-04 4.289908E-04 4.739812E-04 5.161096E-04 9.732941E-04 9.830921E-04 1.174852E-03 1.244714E-03 1.262721E-03 1.620606E-03 1.707957E-03 1.953980E-03 1.990092E-03 2.313151E-03 3.112853E-03 Phonon frequencies in cm-1 : - 8.429524E+01 9.415259E+01 1.040269E+02 1.132730E+02 2.136134E+02 - 2.157638E+02 2.578502E+02 2.731831E+02 2.771351E+02 3.556819E+02 - 3.748532E+02 4.288491E+02 4.367748E+02 5.076780E+02 6.831922E+02 Phonon wavevector (reduced coordinates) : 0.12500 0.50000 0.12500 Phonon energies in Hartree : 2.340303E-04 3.290304E-04 4.764316E-04 5.112727E-04 9.030400E-04 9.703654E-04 1.190044E-03 1.191217E-03 1.276538E-03 1.602509E-03 1.685516E-03 1.960685E-03 1.991734E-03 2.329081E-03 3.087100E-03 Phonon frequencies in cm-1 : - 5.136371E+01 7.221383E+01 1.045647E+02 1.122114E+02 1.981944E+02 - 2.129706E+02 2.611844E+02 2.614418E+02 2.801677E+02 3.517101E+02 - 3.699280E+02 4.303206E+02 4.371350E+02 5.111741E+02 6.775401E+02 Phonon wavevector (reduced coordinates) : 0.10714 0.50000 0.10714 Phonon energies in Hartree : -2.536294E-04 2.211080E-04 4.795313E-04 5.068809E-04 8.343898E-04 9.568242E-04 1.121274E-03 1.206528E-03 1.308297E-03 1.584766E-03 1.661988E-03 1.966676E-03 1.991977E-03 2.343181E-03 3.064535E-03 Phonon frequencies in cm-1 : - -5.566521E+01 4.852760E+01 1.052450E+02 1.112475E+02 1.831274E+02 - 2.099986E+02 2.460912E+02 2.648022E+02 2.871381E+02 3.478160E+02 - 3.647642E+02 4.316356E+02 4.371883E+02 5.142688E+02 6.725878E+02 Phonon wavevector (reduced coordinates) : 0.08929 0.50000 0.08929 Phonon energies in Hartree : -4.135615E-04 -1.915017E-04 4.829308E-04 5.030085E-04 7.756888E-04 9.432738E-04 1.059577E-03 1.220616E-03 1.339879E-03 1.567870E-03 1.637429E-03 1.971873E-03 1.991089E-03 2.355342E-03 3.045572E-03 Phonon frequencies in cm-1 : - -9.076626E+01 -4.202977E+01 1.059911E+02 1.103976E+02 1.702440E+02 - 2.070247E+02 2.325502E+02 2.678943E+02 2.940695E+02 3.441078E+02 - 3.593741E+02 4.327761E+02 4.369935E+02 5.169377E+02 6.684258E+02 Phonon wavevector (reduced coordinates) : 0.07143 0.50000 0.07143 Phonon energies in Hartree : -5.127576E-04 -3.793574E-04 4.862835E-04 4.997266E-04 7.338486E-04 9.305766E-04 1.006733E-03 1.233208E-03 1.371142E-03 1.552421E-03 1.611943E-03 1.976207E-03 1.989455E-03 2.365459E-03 3.030364E-03 Phonon frequencies in cm-1 : - -1.125373E+02 -8.325932E+01 1.067269E+02 1.096773E+02 1.610612E+02 - 2.042380E+02 2.209523E+02 2.706578E+02 3.009309E+02 3.407171E+02 - 3.537806E+02 4.337273E+02 4.366349E+02 5.191583E+02 6.650881E+02 Phonon wavevector (reduced coordinates) : 0.05357 0.50000 0.05357 Phonon energies in Hartree : -5.809919E-04 -5.056941E-04 4.892688E-04 4.970992E-04 7.089454E-04 9.195911E-04 9.636647E-04 1.243900E-03 1.401864E-03 1.539129E-03 1.585728E-03 1.979626E-03 1.987527E-03 2.373441E-03 3.018857E-03 Phonon frequencies in cm-1 : - -1.275130E+02 -1.109870E+02 1.073821E+02 1.091007E+02 1.555955E+02 - 2.018269E+02 2.115000E+02 2.730046E+02 3.076736E+02 3.377998E+02 - 3.480271E+02 4.344777E+02 4.362117E+02 5.209100E+02 6.625625E+02 Phonon wavevector (reduced coordinates) : 0.03571 0.50000 0.03571 Phonon energies in Hartree : -6.266560E-04 -5.930051E-04 4.916128E-04 4.951805E-04 6.964349E-04 9.110990E-04 9.312853E-04 1.252171E-03 1.431570E-03 1.528788E-03 1.559247E-03 1.982092E-03 1.985755E-03 2.379205E-03 3.010870E-03 Phonon frequencies in cm-1 : - -1.375351E+02 -1.301496E+02 1.078965E+02 1.086796E+02 1.528498E+02 - 1.999631E+02 2.043935E+02 2.748197E+02 3.141933E+02 3.355302E+02 - 3.422152E+02 4.350190E+02 4.358228E+02 5.221751E+02 6.608095E+02 Phonon wavevector (reduced coordinates) : 0.01786 0.50000 0.01786 Phonon energies in Hartree : -6.531193E-04 -6.446816E-04 4.931067E-04 4.940120E-04 6.913366E-04 9.057297E-04 9.108985E-04 1.257448E-03 1.458620E-03 1.522178E-03 1.534134E-03 1.983581E-03 1.984521E-03 2.382690E-03 3.006189E-03 Phonon frequencies in cm-1 : - -1.433431E+02 -1.414913E+02 1.082244E+02 1.084231E+02 1.517308E+02 - 1.987847E+02 1.999191E+02 2.759780E+02 3.201301E+02 3.340795E+02 - 3.367034E+02 4.353458E+02 4.355519E+02 5.229400E+02 6.597821E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.50000 0.00000 Phonon energies in Hartree : -6.618070E-04 -6.618070E-04 4.936195E-04 4.936195E-04 6.900777E-04 9.038925E-04 9.038925E-04 1.259268E-03 1.473500E-03 1.519899E-03 1.519899E-03 1.984079E-03 1.984079E-03 2.383856E-03 3.004649E-03 Phonon frequencies in cm-1 : - -1.452498E+02 -1.452498E+02 1.083370E+02 1.083370E+02 1.514545E+02 - 1.983815E+02 1.983815E+02 2.763774E+02 3.233959E+02 3.335792E+02 - 3.335792E+02 4.354551E+02 4.354551E+02 5.231959E+02 6.594442E+02 Phonon wavevector (reduced coordinates) : 0.02500 0.50000 0.00000 Phonon energies in Hartree : -6.605215E-04 -6.376617E-04 4.935273E-04 4.935915E-04 6.913289E-04 9.070689E-04 9.093776E-04 1.257458E-03 1.459297E-03 1.520288E-03 1.535345E-03 1.983115E-03 1.984985E-03 2.382714E-03 3.006160E-03 Phonon frequencies in cm-1 : - -1.449677E+02 -1.399506E+02 1.083167E+02 1.083308E+02 1.517291E+02 - 1.990786E+02 1.995853E+02 2.759801E+02 3.202786E+02 3.336646E+02 - 3.369693E+02 4.352433E+02 4.356539E+02 5.229452E+02 6.597760E+02 Phonon wavevector (reduced coordinates) : 0.05000 0.50000 0.00000 Phonon energies in Hartree : -6.567504E-04 -5.625911E-04 4.932572E-04 4.935083E-04 6.966948E-04 9.165310E-04 9.250686E-04 1.251910E-03 1.435258E-03 1.521444E-03 1.563240E-03 1.980219E-03 1.987579E-03 2.379309E-03 3.010787E-03 Phonon frequencies in cm-1 : - -1.441401E+02 -1.234745E+02 1.082574E+02 1.083125E+02 1.529068E+02 - 2.011553E+02 2.030291E+02 2.747625E+02 3.150027E+02 3.339183E+02 - 3.430916E+02 4.346079E+02 4.362231E+02 5.221980E+02 6.607913E+02 Phonon wavevector (reduced coordinates) : 0.07500 0.50000 0.00000 Phonon energies in Hartree : -6.507404E-04 -4.253245E-04 4.928296E-04 4.933718E-04 7.114865E-04 9.320774E-04 9.491258E-04 1.242339E-03 1.411690E-03 1.523336E-03 1.593600E-03 1.975389E-03 1.991498E-03 2.373706E-03 3.018768E-03 Phonon frequencies in cm-1 : - -1.428210E+02 -9.334794E+01 1.081636E+02 1.082826E+02 1.561532E+02 - 2.045673E+02 2.083090E+02 2.726619E+02 3.098302E+02 3.343336E+02 - 3.497548E+02 4.335477E+02 4.370834E+02 5.209682E+02 6.625430E+02 Phonon wavevector (reduced coordinates) : 0.10000 0.50000 0.00000 Phonon energies in Hartree : -6.428710E-04 -1.623286E-04 4.922770E-04 4.931854E-04 7.465117E-04 9.533731E-04 9.795674E-04 1.228501E-03 1.390755E-03 1.525914E-03 1.624566E-03 1.968617E-03 1.996182E-03 2.366007E-03 3.030402E-03 Phonon frequencies in cm-1 : - -1.410939E+02 -3.562702E+01 1.080423E+02 1.082417E+02 1.638404E+02 - 2.092412E+02 2.149902E+02 2.696248E+02 3.052355E+02 3.348994E+02 - 3.565509E+02 4.320615E+02 4.381112E+02 5.192784E+02 6.650963E+02 Phonon wavevector (reduced coordinates) : 0.12500 0.50000 0.00000 Phonon energies in Hartree : -6.336121E-04 3.246389E-04 4.916426E-04 4.929539E-04 8.162005E-04 9.799551E-04 1.015313E-03 1.210487E-03 1.373080E-03 1.529109E-03 1.655513E-03 1.959897E-03 2.000930E-03 2.356346E-03 3.045902E-03 Phonon frequencies in cm-1 : - -1.390618E+02 7.125000E+01 1.079031E+02 1.081909E+02 1.791353E+02 - 2.150753E+02 2.228355E+02 2.656712E+02 3.013562E+02 3.356007E+02 - 3.633432E+02 4.301476E+02 4.391534E+02 5.171582E+02 6.684982E+02 Phonon wavevector (reduced coordinates) : 0.15000 0.50000 0.00000 Phonon energies in Hartree : -6.234731E-04 4.301444E-04 4.909772E-04 4.926829E-04 9.167271E-04 1.011247E-03 1.058475E-03 1.188875E-03 1.358526E-03 1.532838E-03 1.686130E-03 1.949221E-03 2.005013E-03 2.344885E-03 3.065236E-03 Phonon frequencies in cm-1 : - -1.368365E+02 9.440578E+01 1.077570E+02 1.081314E+02 2.011983E+02 - 2.219430E+02 2.323084E+02 2.609278E+02 2.981620E+02 3.364190E+02 - 3.700628E+02 4.278045E+02 4.400495E+02 5.146428E+02 6.727416E+02 Phonon wavevector (reduced coordinates) : 0.17500 0.50000 0.00000 Phonon energies in Hartree : -6.129535E-04 4.725468E-04 4.903366E-04 4.923793E-04 1.011763E-03 1.046584E-03 1.121593E-03 1.164597E-03 1.346517E-03 1.537002E-03 1.716231E-03 1.936583E-03 2.007789E-03 2.331802E-03 3.087990E-03 Phonon frequencies in cm-1 : - -1.345277E+02 1.037120E+02 1.076164E+02 1.080648E+02 2.220562E+02 - 2.296986E+02 2.461612E+02 2.555996E+02 2.955263E+02 3.373330E+02 - 3.766692E+02 4.250309E+02 4.406587E+02 5.117713E+02 6.777356E+02 Phonon wavevector (reduced coordinates) : 0.20000 0.50000 0.00000 Phonon energies in Hartree : -6.025004E-04 4.897762E-04 4.903728E-04 4.920505E-04 1.071312E-03 1.085248E-03 1.138670E-03 1.215774E-03 1.336368E-03 1.541495E-03 1.745703E-03 1.921982E-03 2.008824E-03 2.317282E-03 3.113305E-03 Phonon frequencies in cm-1 : - -1.322336E+02 1.074935E+02 1.076244E+02 1.079926E+02 2.351258E+02 - 2.381843E+02 2.499093E+02 2.668315E+02 2.932990E+02 3.383190E+02 - 3.831374E+02 4.218264E+02 4.408859E+02 5.085847E+02 6.832915E+02 Phonon wavevector (reduced coordinates) : 0.22500 0.50000 0.00000 Phonon energies in Hartree : -5.924813E-04 4.893474E-04 4.917049E-04 4.977476E-04 1.110186E-03 1.112003E-03 1.126505E-03 1.318582E-03 1.327506E-03 1.546202E-03 1.774477E-03 1.905420E-03 2.007971E-03 2.301516E-03 3.139929E-03 Phonon frequencies in cm-1 : - -1.300346E+02 1.073993E+02 1.079167E+02 1.092430E+02 2.436577E+02 - 2.440565E+02 2.472392E+02 2.893953E+02 2.913540E+02 3.393522E+02 - 3.894527E+02 4.181913E+02 4.406987E+02 5.051244E+02 6.891347E+02 Phonon wavevector (reduced coordinates) : 0.25000 0.50000 0.00000 Phonon energies in Hartree : -5.831710E-04 4.890918E-04 4.913509E-04 5.002864E-04 1.085350E-03 1.141150E-03 1.169643E-03 1.319532E-03 1.415020E-03 1.551006E-03 1.802519E-03 1.886903E-03 2.005398E-03 2.284688E-03 3.166371E-03 Phonon frequencies in cm-1 : - -1.279912E+02 1.073432E+02 1.078391E+02 1.098002E+02 2.382068E+02 - 2.504535E+02 2.567070E+02 2.896038E+02 3.105609E+02 3.404064E+02 - 3.956071E+02 4.141273E+02 4.401340E+02 5.014310E+02 6.949382E+02 Phonon wavevector (reduced coordinates) : 0.27500 0.50000 0.00000 Phonon energies in Hartree : -5.747532E-04 4.890376E-04 4.909975E-04 5.004934E-04 1.059333E-03 1.167618E-03 1.214002E-03 1.312208E-03 1.501448E-03 1.555786E-03 1.829809E-03 1.866446E-03 2.001565E-03 2.266977E-03 3.191129E-03 Phonon frequencies in cm-1 : - -1.261437E+02 1.073313E+02 1.077615E+02 1.098456E+02 2.324967E+02 - 2.562625E+02 2.664427E+02 2.879963E+02 3.295297E+02 3.414556E+02 - 4.015967E+02 4.096376E+02 4.392927E+02 4.975439E+02 7.003719E+02 Phonon wavevector (reduced coordinates) : 0.30000 0.50000 0.00000 Phonon energies in Hartree : -5.673305E-04 4.891950E-04 4.906533E-04 4.996126E-04 1.034479E-03 1.190634E-03 1.258994E-03 1.305421E-03 1.560427E-03 1.577239E-03 1.844070E-03 1.856336E-03 1.997182E-03 2.248557E-03 3.212907E-03 Phonon frequencies in cm-1 : - -1.245146E+02 1.073659E+02 1.076860E+02 1.096523E+02 2.270419E+02 - 2.613139E+02 2.763172E+02 2.865068E+02 3.424742E+02 3.461638E+02 - 4.047266E+02 4.074187E+02 4.383307E+02 4.935012E+02 7.051516E+02 Phonon wavevector (reduced coordinates) : 0.32500 0.50000 0.00000 Phonon energies in Hartree : -5.609402E-04 4.895538E-04 4.903268E-04 4.983101E-04 1.011257E-03 1.210634E-03 1.299149E-03 1.304110E-03 1.564817E-03 1.642410E-03 1.819803E-03 1.882076E-03 1.993159E-03 2.229604E-03 3.230798E-03 Phonon frequencies in cm-1 : - -1.231122E+02 1.074446E+02 1.076143E+02 1.093664E+02 2.219453E+02 - 2.657035E+02 2.851303E+02 2.862190E+02 3.434376E+02 3.604674E+02 - 3.994007E+02 4.130680E+02 4.374479E+02 4.893416E+02 7.090783E+02 Phonon wavevector (reduced coordinates) : 0.35000 0.50000 0.00000 Phonon energies in Hartree : -5.555717E-04 4.900260E-04 4.900825E-04 4.969518E-04 9.900934E-04 1.227847E-03 1.293431E-03 1.348923E-03 1.568851E-03 1.696949E-03 1.793684E-03 1.906975E-03 1.990533E-03 2.210312E-03 3.244384E-03 Phonon frequencies in cm-1 : - -1.219339E+02 1.075483E+02 1.075607E+02 1.090683E+02 2.173004E+02 - 2.694812E+02 2.838754E+02 2.960544E+02 3.443230E+02 3.724374E+02 - 3.936681E+02 4.185326E+02 4.368716E+02 4.851074E+02 7.120599E+02 Phonon wavevector (reduced coordinates) : 0.37500 0.50000 0.00000 Phonon energies in Hartree : -5.511824E-04 4.897582E-04 4.907284E-04 4.957318E-04 9.713838E-04 1.242393E-03 1.288345E-03 1.393080E-03 1.572435E-03 1.740687E-03 1.765759E-03 1.930911E-03 1.990298E-03 2.190922E-03 3.253752E-03 Phonon frequencies in cm-1 : - -1.209705E+02 1.074895E+02 1.077024E+02 1.088006E+02 2.131941E+02 - 2.726737E+02 2.827591E+02 3.057457E+02 3.451097E+02 3.820367E+02 - 3.875393E+02 4.237860E+02 4.368200E+02 4.808517E+02 7.141159E+02 Phonon wavevector (reduced coordinates) : 0.40000 0.50000 0.00000 Phonon energies in Hartree : -5.477128E-04 4.895298E-04 4.914218E-04 4.947386E-04 9.554931E-04 1.254327E-03 1.283989E-03 1.436283E-03 1.575487E-03 1.736095E-03 1.773575E-03 1.953635E-03 1.993018E-03 2.171785E-03 3.259441E-03 Phonon frequencies in cm-1 : - -1.202091E+02 1.074394E+02 1.078546E+02 1.085826E+02 2.097065E+02 - 2.752930E+02 2.818031E+02 3.152277E+02 3.457794E+02 3.810288E+02 - 3.892547E+02 4.287732E+02 4.374168E+02 4.766517E+02 7.153646E+02 Phonon wavevector (reduced coordinates) : 0.42500 0.50000 0.00000 Phonon energies in Hartree : -5.450987E-04 4.893462E-04 4.920821E-04 4.939962E-04 9.427486E-04 1.263657E-03 1.280467E-03 1.478259E-03 1.577935E-03 1.704798E-03 1.796228E-03 1.974630E-03 1.998272E-03 2.153498E-03 3.262313E-03 Phonon frequencies in cm-1 : - -1.196353E+02 1.073991E+02 1.079995E+02 1.084196E+02 2.069094E+02 - 2.773406E+02 2.810300E+02 3.244403E+02 3.463166E+02 3.741600E+02 - 3.942265E+02 4.333812E+02 4.385699E+02 4.726382E+02 7.159950E+02 Phonon wavevector (reduced coordinates) : 0.45000 0.50000 0.00000 Phonon energies in Hartree : -5.432801E-04 4.892119E-04 4.926278E-04 4.934936E-04 9.334280E-04 1.270358E-03 1.277873E-03 1.518657E-03 1.579724E-03 1.672102E-03 1.810209E-03 1.992832E-03 2.004446E-03 2.137188E-03 3.263375E-03 Phonon frequencies in cm-1 : - -1.192362E+02 1.073696E+02 1.081193E+02 1.083093E+02 2.048638E+02 - 2.788114E+02 2.804607E+02 3.333066E+02 3.467093E+02 3.669839E+02 - 3.972950E+02 4.373760E+02 4.399251E+02 4.690585E+02 7.162280E+02 Phonon wavevector (reduced coordinates) : 0.47500 0.50000 0.00000 Phonon energies in Hartree : -5.422094E-04 4.891301E-04 4.929878E-04 4.932065E-04 9.277451E-04 1.274399E-03 1.276284E-03 1.556489E-03 1.580814E-03 1.638918E-03 1.817528E-03 2.006114E-03 2.009345E-03 2.125024E-03 3.263564E-03 Phonon frequencies in cm-1 : - -1.190012E+02 1.073516E+02 1.081983E+02 1.082463E+02 2.036165E+02 - 2.796982E+02 2.801120E+02 3.416098E+02 3.469485E+02 3.597010E+02 - 3.989014E+02 4.402912E+02 4.410004E+02 4.663888E+02 7.162695E+02 Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.00000 Phonon energies in Hartree : -5.418561E-04 4.891026E-04 4.931135E-04 4.931135E-04 9.258353E-04 1.275749E-03 1.275749E-03 1.581180E-03 1.581180E-03 1.615781E-03 1.819774E-03 2.011198E-03 2.011198E-03 2.120309E-03 3.263547E-03 Phonon frequencies in cm-1 : - -1.189237E+02 1.073456E+02 1.082259E+02 1.082259E+02 2.031974E+02 - 2.799945E+02 2.799945E+02 3.470288E+02 3.470288E+02 3.546230E+02 - 3.993941E+02 4.414070E+02 4.414070E+02 4.653541E+02 7.162657E+02 Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.02500 Phonon energies in Hartree : -5.233481E-04 4.898785E-04 4.938130E-04 4.938130E-04 9.252234E-04 1.271586E-03 1.271586E-03 1.584219E-03 1.584219E-03 1.618857E-03 1.818866E-03 2.010654E-03 2.010654E-03 2.119204E-03 3.264699E-03 Phonon frequencies in cm-1 : - -1.148616E+02 1.075159E+02 1.083794E+02 1.083794E+02 2.030631E+02 - 2.790808E+02 2.790808E+02 3.476958E+02 3.476958E+02 3.552980E+02 - 3.991949E+02 4.412876E+02 4.412876E+02 4.651116E+02 7.165187E+02 Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.05000 Phonon energies in Hartree : -4.640935E-04 4.921796E-04 4.958923E-04 4.958923E-04 9.233984E-04 1.259606E-03 1.259606E-03 1.592836E-03 1.592836E-03 1.627790E-03 1.816158E-03 2.009034E-03 2.009034E-03 2.115909E-03 3.268153E-03 Phonon frequencies in cm-1 : - -1.018567E+02 1.080209E+02 1.088358E+02 1.088358E+02 2.026625E+02 - 2.764517E+02 2.764517E+02 3.495872E+02 3.495872E+02 3.572586E+02 - 3.986005E+02 4.409321E+02 4.409321E+02 4.643883E+02 7.172766E+02 Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.07500 Phonon energies in Hartree : -3.463027E-04 4.959280E-04 4.992943E-04 4.992943E-04 9.203926E-04 1.241066E-03 1.241066E-03 1.605810E-03 1.605810E-03 1.641745E-03 1.811696E-03 2.006377E-03 2.006377E-03 2.110480E-03 3.273886E-03 Phonon frequencies in cm-1 : - -7.600466E+01 1.088436E+02 1.095824E+02 1.095824E+02 2.020028E+02 - 2.723825E+02 2.723825E+02 3.524347E+02 3.524347E+02 3.603215E+02 - 3.976214E+02 4.403488E+02 4.403488E+02 4.631968E+02 7.185349E+02 Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.10000 Phonon energies in Hartree : 9.776435E-05 5.009992E-04 5.039263E-04 5.039263E-04 9.162599E-04 1.217430E-03 1.217430E-03 1.621732E-03 1.621732E-03 1.659472E-03 1.805560E-03 2.002743E-03 2.002743E-03 2.103014E-03 3.281837E-03 Phonon frequencies in cm-1 : - 2.145680E+01 1.099566E+02 1.105990E+02 1.105990E+02 2.010958E+02 - 2.671950E+02 2.671950E+02 3.559291E+02 3.559291E+02 3.642119E+02 - 3.962746E+02 4.395513E+02 4.395513E+02 4.615582E+02 7.202800E+02 Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.12500 Phonon energies in Hartree : 4.114402E-04 5.072295E-04 5.096637E-04 5.096637E-04 9.110764E-04 1.190015E-03 1.190015E-03 1.639370E-03 1.639370E-03 1.679477E-03 1.797860E-03 1.998219E-03 1.998219E-03 2.093648E-03 3.291872E-03 Phonon frequencies in cm-1 : - 9.030068E+01 1.113240E+02 1.118582E+02 1.118582E+02 1.999582E+02 - 2.611781E+02 2.611781E+02 3.598001E+02 3.598001E+02 3.686027E+02 - 3.945846E+02 4.385583E+02 4.385583E+02 4.595025E+02 7.224823E+02 Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.15000 Phonon energies in Hartree : 5.144247E-04 5.163536E-04 5.163536E-04 5.956771E-04 9.049404E-04 1.159883E-03 1.159883E-03 1.657779E-03 1.657779E-03 1.700228E-03 1.788739E-03 1.992909E-03 1.992909E-03 2.082557E-03 3.303752E-03 Phonon frequencies in cm-1 : - 1.129032E+02 1.133265E+02 1.133265E+02 1.307360E+02 1.986115E+02 - 2.545648E+02 2.545648E+02 3.638404E+02 3.638404E+02 3.731570E+02 - 3.925829E+02 4.373930E+02 4.373930E+02 4.570685E+02 7.250898E+02 Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.17500 Phonon energies in Hartree : 5.223697E-04 5.238205E-04 5.238205E-04 7.492423E-04 8.979724E-04 1.127875E-03 1.127875E-03 1.676273E-03 1.676273E-03 1.720325E-03 1.778377E-03 1.986941E-03 1.986941E-03 2.069961E-03 3.317115E-03 Phonon frequencies in cm-1 : - 1.146469E+02 1.149653E+02 1.149653E+02 1.644397E+02 1.970822E+02 - 2.475399E+02 2.475399E+02 3.678993E+02 3.678993E+02 3.775678E+02 - 3.903087E+02 4.360831E+02 4.360831E+02 4.543040E+02 7.280226E+02 Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.20000 Phonon energies in Hartree : 5.308378E-04 5.318706E-04 5.318706E-04 8.853208E-04 8.903152E-04 1.094682E-03 1.094682E-03 1.694359E-03 1.694359E-03 1.738643E-03 1.766985E-03 1.980456E-03 1.980456E-03 2.056117E-03 3.331473E-03 Phonon frequencies in cm-1 : - 1.165054E+02 1.167321E+02 1.167321E+02 1.943055E+02 1.954016E+02 - 2.402550E+02 2.402550E+02 3.718689E+02 3.718689E+02 3.815880E+02 - 3.878083E+02 4.346598E+02 4.346598E+02 4.512656E+02 7.311739E+02 Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.22500 Phonon energies in Hartree : 5.395987E-04 5.402970E-04 5.402970E-04 8.821328E-04 1.008409E-03 1.060908E-03 1.060908E-03 1.711686E-03 1.711686E-03 1.754407E-03 1.754805E-03 1.973610E-03 1.973610E-03 2.041323E-03 3.346241E-03 Phonon frequencies in cm-1 : - 1.184282E+02 1.185815E+02 1.185815E+02 1.936058E+02 2.213202E+02 - 2.328424E+02 2.328424E+02 3.756717E+02 3.756717E+02 3.850479E+02 - 3.851352E+02 4.331574E+02 4.331574E+02 4.480187E+02 7.344150E+02 Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.25000 Phonon energies in Hartree : 5.484261E-04 5.488848E-04 5.488848E-04 8.736088E-04 1.027115E-03 1.027115E-03 1.120413E-03 1.727996E-03 1.727996E-03 1.742113E-03 1.767226E-03 1.966571E-03 1.966571E-03 2.025913E-03 3.360783E-03 Phonon frequencies in cm-1 : - 1.203656E+02 1.204663E+02 1.204663E+02 1.917350E+02 2.254257E+02 - 2.254257E+02 2.459022E+02 3.792512E+02 3.792512E+02 3.823496E+02 - 3.878613E+02 4.316124E+02 4.316124E+02 4.446364E+02 7.376067E+02 Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.27500 Phonon energies in Hartree : 5.571032E-04 5.574156E-04 5.574156E-04 8.649441E-04 9.938605E-04 9.938605E-04 1.222160E-03 1.729209E-03 1.743098E-03 1.743098E-03 1.777066E-03 1.959511E-03 1.959511E-03 2.010251E-03 3.374484E-03 Phonon frequencies in cm-1 : - 1.222700E+02 1.223386E+02 1.223386E+02 1.898333E+02 2.181272E+02 - 2.181272E+02 2.682331E+02 3.795174E+02 3.825659E+02 3.825659E+02 - 3.900209E+02 4.300630E+02 4.300630E+02 4.411990E+02 7.406136E+02 Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.30000 Phonon energies in Hartree : 5.654273E-04 5.656726E-04 5.656726E-04 8.563532E-04 9.617151E-04 9.617151E-04 1.313910E-03 1.716413E-03 1.756852E-03 1.756852E-03 1.784205E-03 1.952607E-03 1.952607E-03 1.994727E-03 3.386811E-03 Phonon frequencies in cm-1 : - 1.240969E+02 1.241508E+02 1.241508E+02 1.879478E+02 2.110721E+02 - 2.110721E+02 2.883700E+02 3.767091E+02 3.855844E+02 3.855844E+02 - 3.915878E+02 4.285477E+02 4.285477E+02 4.377919E+02 7.433191E+02 Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.32500 Phonon energies in Hartree : 5.732133E-04 5.734464E-04 5.734464E-04 8.480591E-04 9.312742E-04 9.312742E-04 1.395563E-03 1.704060E-03 1.769150E-03 1.769150E-03 1.789174E-03 1.946032E-03 1.946032E-03 1.979746E-03 3.397377E-03 Phonon frequencies in cm-1 : - 1.258058E+02 1.258569E+02 1.258569E+02 1.861275E+02 2.043911E+02 - 2.043911E+02 3.062906E+02 3.739979E+02 3.882836E+02 3.882836E+02 - 3.926782E+02 4.271047E+02 4.271047E+02 4.345039E+02 7.456380E+02 Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.35000 Phonon energies in Hartree : 5.802959E-04 5.805412E-04 5.805412E-04 8.402875E-04 9.031558E-04 9.031558E-04 1.466754E-03 1.692487E-03 1.779914E-03 1.779914E-03 1.792680E-03 1.939954E-03 1.939954E-03 1.965715E-03 3.405973E-03 Phonon frequencies in cm-1 : - 1.273602E+02 1.274141E+02 1.274141E+02 1.844218E+02 1.982198E+02 - 1.982198E+02 3.219153E+02 3.714579E+02 3.906459E+02 3.906459E+02 - 3.934478E+02 4.257706E+02 4.257706E+02 4.314246E+02 7.475246E+02 Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.37500 Phonon energies in Hartree : 5.865313E-04 5.867825E-04 5.867825E-04 8.332591E-04 8.779897E-04 8.779897E-04 1.526939E-03 1.682023E-03 1.789085E-03 1.789085E-03 1.795531E-03 1.934527E-03 1.934527E-03 1.953034E-03 3.412579E-03 Phonon frequencies in cm-1 : - 1.287287E+02 1.287839E+02 1.287839E+02 1.828792E+02 1.926965E+02 - 1.926965E+02 3.351244E+02 3.691613E+02 3.926587E+02 3.926587E+02 - 3.940734E+02 4.245796E+02 4.245796E+02 4.286414E+02 7.489746E+02 Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.40000 Phonon energies in Hartree : 5.917976E-04 5.920263E-04 5.920263E-04 8.271817E-04 8.563921E-04 8.563921E-04 1.575527E-03 1.672977E-03 1.796622E-03 1.796622E-03 1.798480E-03 1.929891E-03 1.929891E-03 1.942075E-03 3.417346E-03 Phonon frequencies in cm-1 : - 1.298846E+02 1.299348E+02 1.299348E+02 1.815454E+02 1.879563E+02 - 1.879563E+02 3.457883E+02 3.671760E+02 3.943130E+02 3.943130E+02 - 3.947207E+02 4.235621E+02 4.235621E+02 4.262361E+02 7.500207E+02 Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.42500 Phonon energies in Hartree : 5.959956E-04 5.961673E-04 5.961673E-04 8.222413E-04 8.389327E-04 8.389327E-04 1.612157E-03 1.665626E-03 1.801966E-03 1.802500E-03 1.802500E-03 1.926162E-03 1.926162E-03 1.933170E-03 3.420545E-03 Phonon frequencies in cm-1 : - 1.308059E+02 1.308436E+02 1.308436E+02 1.804611E+02 1.841244E+02 - 1.841244E+02 3.538276E+02 3.655626E+02 3.954857E+02 3.956031E+02 - 3.956031E+02 4.227437E+02 4.227437E+02 4.242819E+02 7.507228E+02 Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.45000 Phonon energies in Hartree : 5.990486E-04 5.991430E-04 5.991430E-04 8.185936E-04 8.260953E-04 8.260953E-04 1.637065E-03 1.660199E-03 1.805755E-03 1.806704E-03 1.806704E-03 1.923433E-03 1.923433E-03 1.926599E-03 3.422504E-03 Phonon frequencies in cm-1 : - 1.314760E+02 1.314967E+02 1.314967E+02 1.796605E+02 1.813070E+02 - 1.813070E+02 3.592943E+02 3.643716E+02 3.963174E+02 3.965258E+02 - 3.965258E+02 4.221448E+02 4.221448E+02 4.228396E+02 7.511528E+02 Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.47500 Phonon energies in Hartree : 6.009021E-04 6.009290E-04 6.009290E-04 8.163560E-04 8.182439E-04 8.182439E-04 1.651209E-03 1.656871E-03 1.808856E-03 1.809228E-03 1.809228E-03 1.921770E-03 1.921770E-03 1.922569E-03 3.423532E-03 Phonon frequencies in cm-1 : - 1.318828E+02 1.318887E+02 1.318887E+02 1.791694E+02 1.795838E+02 - 1.795838E+02 3.623985E+02 3.636412E+02 3.969981E+02 3.970796E+02 - 3.970796E+02 4.217798E+02 4.217798E+02 4.219552E+02 7.513785E+02 Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.50000 Phonon energies in Hartree : 6.015236E-04 6.015236E-04 6.015236E-04 8.156019E-04 8.156019E-04 8.156019E-04 1.655750E-03 1.655750E-03 1.810069E-03 1.810069E-03 1.810069E-03 1.921211E-03 1.921211E-03 1.921211E-03 3.423849E-03 Phonon frequencies in cm-1 : - 1.320192E+02 1.320192E+02 1.320192E+02 1.790039E+02 1.790039E+02 - 1.790039E+02 3.633951E+02 3.633951E+02 3.972643E+02 3.972643E+02 - 3.972643E+02 4.216572E+02 4.216572E+02 4.216572E+02 7.514479E+02 - - Proc. 0 individual time (sec): cpu= 0.2 wall= 0.3 ================================================================================ +Total cpu time 0.246 and wall time 0.259 sec anaddb : the run completed succesfully.