[Pw_forum] Raman spectra calculatio using QE

[wumindt2]

Thanks.
I ran sih4.scf.in and sih4.nm.in and got the output files.
But how can i get the Raman spectra from the output file? Where is the Raman intensity?


Min Wu


>From: "GAO Zhe" <flux_ray12 at 163.com>
>Reply-To: PWSCF Forum <pw_forum at pwscf.org>
>To: "PWSCF Forum" <pw_forum at pwscf.org>
>Subject: Re: [Pw_forum] Raman spectra calculatio  using QE
>Date: Thu, 27 Oct 2011 14:29:20 +0800 (CST)
>

If you are using K_POINTS gamma in scf but still wanna use ph.x for further calculaiton, why not try changing K_POINTS gamma to:
K_POINTS
1
0.0  0.0  0.0
Or, you can using phcg.x as the follower of K_POINTS gamma case.


--
GAO Zhe
CMC Lab, MSE, SNU, Seoul, S.Korea


At 2011-10-27 04:36:00,wumindt2 <wumindt2 at zju.edu.cn> wrote:

Dear All,

Is there anyone have done Raman spectra using QE?
I tried to run the SiH4 example which could be downloaded from the QE website.
The process i did is very simple, after scf calculation using the defalt sih4.scf.in file, i ran
the sih4.nm.in file using ph.x. 
But i got an error as " cannot start from pw.x data file using Gamma-point tricks".

So what's wrong with my calculation? 
Thanks for any help!

Best regards,

Min WU






网易公开课推出哈佛最受欢迎《幸福》课程，帮您修满幸福学分! 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20111028/25ddf165/attachment.html>