Thanks.<BR>I ran sih4.scf.in and sih4.nm.in and got the output files.<BR>But how can i get the Raman spectra from the output file? Where is the Raman intensity?<BR><BR><BR>Min Wu<BR><BR><BR>>From: "GAO Zhe" <flux_ray12@163.com><BR>>Reply-To: PWSCF Forum <pw_forum@pwscf.org><BR>>To: "PWSCF Forum" <pw_forum@pwscf.org><BR>>Subject: Re: [Pw_forum] Raman spectra calculatio using QE<BR>>Date: Thu, 27 Oct 2011 14:29:20 +0800 (CST)<BR>><BR>
<DIV style="LINE-HEIGHT: 1.7; FONT-FAMILY: arial; COLOR: #000000; FONT-SIZE: 14px">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:<BR>K_POINTS<BR>1<BR>0.0 0.0 0.0<BR>Or, you can using phcg.x as the follower of K_POINTS gamma case.<BR><BR>
<DIV>--<BR>GAO Zhe<BR>CMC Lab, MSE, SNU, Seoul, S.Korea<BR></DIV>
<DIV id=divNeteaseMailCard></DIV><BR>At 2011-10-27 04:36:00,wumindt2 <wumindt2@zju.edu.cn> wrote:<BR>
<BLOCKQUOTE style="BORDER-LEFT: rgb(204,204,204) 1px solid; MARGIN: 0px 0px 0px 0.8ex; PADDING-LEFT: 1ex" id=isReplyContent>Dear All,<BR><BR>Is there anyone have done Raman spectra using QE?<BR>I tried to run the SiH4 example which could be downloaded from the QE website.<BR>The process i did is very simple, after scf calculation using the defalt sih4.scf.in file, i ran<BR>the sih4.nm.in file using ph.x. <BR>But i got an error as " cannot start from pw.x data file using Gamma-point tricks".<BR><BR>So what's wrong with my calculation? <BR>Thanks for any help!<BR><BR>Best regards,<BR><BR>Min WU<BR><BR></BLOCKQUOTE></DIV><BR><BR><SPAN title=neteasefooter><SPAN id=netease_mail_footer>
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