[Pw_forum] Pw_forum Digest, Vol 26, Issue 2

null lidonglin556 at 163.com
Sat Aug 1 11:03:14 CEST 2009


Thank you Prof. Paolo Giannozzi, that's mean there is no way to make it quickly, but waiting. And there are only 10 CPUs for me, is it possible? 


在2009-08-01,pw_forum-request at pwscf.org 写道:

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Today's Topics:

   1. Re: about larger system's frequence calculation (Paolo Giannozzi)


----------------------------------------------------------------------

Message: 1
Date: Sat, 1 Aug 2009 08:37:40 +0200
From: Paolo Giannozzi <giannozz at democritos.it>
Subject: Re: [Pw_forum] about larger system's frequence calculation
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID: <8E6B4C32-472E-4442-ACCF-051A8033A22B at democritos.it>
Content-Type: text/plain; charset=US-ASCII; format=flowed


On Aug 1, 2009, at 5:59 , lidonglin556 wrote:

>   Did you calculate some larger system's frequence? [...]
> I want to calculate a larger system of 100 atoms' frequence
> and hope it quickly.

>

you mean: vibrational frequences? you can't calculate
vibrational frequencies for 100 atoms quickly. It takes
3*100 linear-response calculations per phonon wavevector,
each one costing as much as, and usually more than, the
corresponding self-consistent calculation. A 40-atom calculation
for 11 wavevectors took 10 days on a fast PC, many hours on
a parallel machine

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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