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

[Lorenzo Paulatto]

yes, at the end of the calculation you have something like:

     freq (  1 -  2) =         15.1  [cm-1]   --> E_u  L_3'       I
     freq (  3 -  3) =         17.4  [cm-1]   --> A_2u L_2'       I
     freq (  4 -  5) =         43.6  [cm-1]   --> E_g  L_3        R
     freq (  6 -  6) =         76.0  [cm-1]   --> A_1g L_1        R
     freq (  7 -  8) =         88.0  [cm-1]   --> E_u  L_3'       I
     freq (  9 - 10) =        133.7  [cm-1]   --> E_u  L_3'       I
     freq ( 11 - 12) =        140.9  [cm-1]   --> E_g  L_3        R
     freq ( 13 - 13) =        145.3  [cm-1]   --> A_2u L_2'       I
     freq ( 14 - 14) =        166.4  [cm-1]   --> A_2u L_2'       I
     freq ( 15 - 15) =        179.9  [cm-1]   --> A_1g L_1        R

Where the letter I or R indicate Infrared or Raman active (you can also 
have I+R)


On 12/8/22 13:20, V Sanger via users wrote:
> 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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> -- 
> Dr. Lorenzo Paulatto
> IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
> phone: +33 (0)1 442 79822 / skype: paulatz
> http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
> 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
>
> _______________________________________________
> 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)
> users mailing listusers at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
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