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.paula...@cnrs.fr>;
*发送时间:* 2022年12月8日(星期四) 晚上8:13
*收件人:* "users"<users@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
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phone: +33 (0)1 442 79822 / skype: paulatz
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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)
users mailing listus...@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
_______________________________________________
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 list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
