Hi Ezad, I performed a phonon calculation first using just a single k-point, then I tried using a 2x2x2 grid, and compared these to eachother, then to experiment, and found that 2x2x2 went a long way to describing the system. If you play around with the Al example (example 2), you find that actually 2x2x2 already does a good job at producing the correct al phonon dispersion curves and DOS. I realize that the phonon calculations are lengthy, but if it were easy, everybody would be doing it, right?
Eric >From: "Ezad Shojaee" <ezadshojaee at hotmail.com> >Reply-To: pw_forum at pwscf.org >To: Pw_forum at pwscf.org >Subject: [Pw_forum] apout phonon calculation >Date: Mon, 24 Jul 2006 13:57:50 +0000 > >hi >can anyone tell me how should i understand how many k-point is enough for >phonon calculation? >( in input of ph.x )as you know it takes a lot of time for any k-point and >i can not examine easily. > >_________________________________________________________________ >Express yourself instantly with MSN Messenger! Download today it's FREE! >http://messenger.msn.click-url.com/go/onm00200471ave/direct/01/ > >_______________________________________________ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum
