[Pw_forum] Using a big box model to calculating the energy of isolated atom.

[Gabriele Sclauzero]

Il giorno 28/lug/2011, alle ore 01.55, Hongsheng Zhao ha scritto:

> Hi all,
> 
> I've learned that when using the a large-cell ( i.e., a big box ) to 
> calculate the energy of isolated atom, it should be done without 
> symmetry.   But I'm not sure what's the meaning of the  "without 
> symmetry"  here and how to ensure this when we using a a big box model 
> for this purpose.  Any hints on this issue?

This is a FAQ on this forum: have you spent some time browsing the archives?

OK, I'll give you a hint: "nosym"... but use it with care!

HTH

GS

> 
> Regards
> -- 
> Hongsheng Zhao <zhaohscas at yahoo.com.cn>
> School of Physics and Electrical Information Science,
> Ningxia University, Yinchuan 750021, China
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§ Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne







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