[Pw_forum] apout phonon calculation

[Eric Abel]

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