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

["Kacper Drużbicki"]

Thank you, Sir!

It's seems that now it's finally running. The program has already turned into Electric Fields Calculation section, and it looks that it's ok now. It progressively iterating. 

I still wonder why it lost the thread of symmetry, giving the inproper normal modes number. It's monoclinic system (which I notice that QE define in a specific way) and I built the geometry by importing the coordinates and the cell parameters from CASTEP. When opened via Xcrysden or J-Ice, the geometry seems to be allright. All the cell parameters are correct. Loss of normal mode symmetry for such a low symmetric system is not a problem to me. However, It's courious.

With kind regards,
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 6:46 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:
> 
> >                       london = .true.
> 
> this is not currently implemented in the phonon code (and could
> cause the latter to crash / hang)
> 
> 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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