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

[V Sanger]

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?




------------------ 原始邮件 ------------------
发件人:                                                                                                                        "Quantum ESPRESSO users Forum"                                                                                    <lorenzo.paulatto at cnrs.fr>;
发送时间: 2022年12月8日(星期四) 晚上8:13
收件人: "users"<users at lists.quantum-espresso.org>;

主题: 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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