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
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_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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