[Pw_forum] time requirement

Rudra Banerjee bnrj.rudra at yahoo.com
Mon Jan 7 10:35:27 CET 2008

Dear Giannozzi,
 thanks for  your reply, but i didn't understand what you meant by single-point calculation. is it something like ,first we do a Gamma point relaxation and then do a SCF calculation with the optimised structure?
Have a Nice Time
Please, if possible, don't  send me MS Word or PowerPoint attachments        
Why?See:  http://www.gnu.org/philosophy/no-word-attachments.html

----- Original Message ----
From: Paolo Giannozzi <giannozz at nest.sns.it>
To: PWSCF Forum <pw_forum at pwscf.org>
Sent: Monday, 7 January, 2008 2:43:12 PM
Subject: Re: [Pw_forum] time requirement

On Jan 7, 2008, at 9:48 , Rudra Banerjee wrote:

> but is it possible to calculate phonon after doing gamma point  
> relaxation?

you can calculate phonons at q=0 only with the code
contained in Gamma/ . Otherwise you can perform
the structural optimization with Gamma and then
make a single-point calculation as you like.

Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

Pw_forum mailing list
Pw_forum at pwscf.org

      Why delete messages? Unlimited storage is just a click away. Go to http://help.yahoo.com/l/in/yahoo/mail/yahoomail/tools/tools-08.html
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20080107/4fe3228a/attachment.html>

More information about the users mailing list