[Pw_forum] Pw_forum Digest, Vol 26, Issue 2

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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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