[Pw_forum] time requirement

Rudra Banerjee bnrj.rudra at yahoo.com
Mon Jan 7 13:23:15 CET 2008

thanks paolo...its running fine
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 4:00:00 PM
Subject: Re: [Pw_forum] time requirement

On Jan 7, 2008, at 10:35 , Rudra Banerjee wrote:

>  i didn't understand what you meant by single-point calculation.

quantum chemistry terminology for a scf calculation at fixed nuclei

> is it something like ,first we do a Gamma point relaxation and
> then do a SCF calculation with the optimised structure?

exactly this

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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