[QE-users] error in raman spectrum calculation with SOC

[Lorenzo Paulatto]

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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-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
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