so I should just turn off the lraman option in ph.in and get the vibration
modes at gamma point, and the ph.out would tell me if they are Raman active,
right?
------------------ ???????? ------------------
??????:
"Quantum ESPRESSO users Forum"
<[email protected]>;
????????: 2022??12??8??(??????) ????8:13
??????: "users"<[email protected]>;
????: Re: [QE-users] error in raman spectrum calculation with SOC
Dear V(?),
you can compute vibrational frequency, ad ph.x will also determine if
they are Raman active by symmetry. But you cannot compute the effective
Raman cross-section. Or the anharmonic Raman spectra weight, but that's
anotehr story.
hth
On 12/8/22 12:21, V Sanger via users wrote:
I'm trying to calculate raman spectrum
with SOC. I used a norm-conserving fully relativistic psedopotential
then the ph.out reported error. Does it mean that qe does not support
raman calculation with SOC? If so, is there any other way to
calculate it?
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine phq_readin (1):
lraman, elop, and noncolin not programmed
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
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