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 ????????????????????????????! -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111028/25ddf165/attachment.htm
