[Pw_forum] Phonon freqencies
Uttam Paliwal
uttamphy at gmail.com
Thu Aug 24 11:28:54 CEST 2017
Dear QE users
I am computing phonon frequencies for BeS. I am attaching here the output
file part
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = 0.105756 [THz] = 3.527650 [cm-1]
freq ( 2) = 0.105756 [THz] = 3.527650 [cm-1]
freq ( 3) = 0.105756 [THz] = 3.527650 [cm-1]
freq ( 4) = 16.460235 [THz] = 549.054328 [cm-1]
freq ( 5) = 16.460235 [THz] = 549.054328 [cm-1]
freq ( 6) = 16.460235 [THz] = 549.054328 [cm-1]
**************************************************************************
Mode symmetry, T_d (-43m) point group:
freq ( 1 - 3) = 3.5 [cm-1] --> T_2 G_15 P_4 I+R
freq ( 4 - 6) = 549.1 [cm-1] --> T_2 G_15 P_4 I+R
******************************************************************************
these are TO (Transverse Optical) or LO (Longitudinal Optical), how to
know. please suggest
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