[Pw_forum] Appliance of ph.x
paolo.giannozzi at uniud.it
Mon Jul 21 11:20:56 CEST 2014
On Fri, 2014-07-18 at 21:35 +0400, Иван Булдашев wrote:
> Can I use ph.x for phonons calculation of frequencies for system Fe-V
> with 54 atoms (full interval of different concentrations)?
a 54-atom cell is definitely feasible. It is not a simple task,
though: it may take many hours on many processors. How many hours
on how many processors depend upon the specific system.
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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