[Pw_forum] time requirement

[Rudra Banerjee]

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?
 
-- 
Rudra
Have a Nice Time
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----- 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
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222



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