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

V Sanger 2992808362 at qq.com
Thu Dec 8 12:21:06 CET 2022


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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