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

[V Sanger via users]

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?




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??????:                                                                         
                                               "Quantum ESPRESSO users Forum"   
                                                                                
 <lorenzo.paula...@cnrs.fr&gt;;
????????:&nbsp;2022??12??8??(??????) ????8:13
??????:&nbsp;"users"<users@lists.quantum-espresso.org&gt;;

????:&nbsp;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
     
&nbsp;
     
     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?
         
         
                    
&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
           &nbsp; &nbsp; &nbsp;Error in routine phq_readin (1):
           &nbsp; &nbsp; &nbsp;lraman, elop, and noncolin not programmed
           
&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
           
           
           &nbsp; &nbsp; &nbsp;stopping ...
         
       
       
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