[Pw_forum] ODP: Re: Ph.x problem. No results. Wrong irreducible representations number.

["Kacper Drużbicki"]

Dear Prof. Gianozzi,

Thank you for your suggestion. Well, actually I am interested only (or at least) in the IR spectrum. I would like to use USPP so I would like to avoid the gamma trick. I know it's a quite big system, however, I found no problems with the system size when using CASTEP in this purpose. Thus, I thought that QE might also handle it. I have more serious computation resources for QE that for CASTEP. QE solve SCF step for this system in ~20 seconds. 

I solve the wrong irreducible representations number by turning off the symmetry. However it didn't solve the whole problem. The ph.x still idles.

With best wishes,
Casper



Kacper Drużbicki,
Faculty of Chemistry,
Department of Chemical Physics,
Jagiellonian University,
Ingardena Street 3, 30-060 Kraków, Poland
phone: +48 12 6632265

----- Wiadomość oryginalna -----
Od: Paolo Giannozzi <giannozz at democritos.it>
Data: Niedziela, Wrzesień 11, 2011 5:46 pm
Temat: Re: [Pw_forum] Ph.x problem. No results. Wrong irreducible representations number.
Do: PWSCF Forum <pw_forum at pwscf.org>


> On Sep 10, 2011, at 18:55 , Kacper Drużbicki wrote:
> 
> > However, when I turned into bigger system, with the 186 atomic unit  
> 
> > cell
> 
> a phonon calculation for such a big cell will take a serious amount  
> of time.
> You should try to estimate it from smaller calculations.
> 
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> 
> 
> 
> 
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