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

[Phillip Nyawere]

To implement no symmetry use
nosym=.true. at the $system

On Thu, Jul 28, 2011 at 10:12 AM, Gabriele Sclauzero <
gabriele.sclauzero at epfl.ch> wrote:

>
> 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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-- 
Phillip W. Otieno Nyawere,
The Abdus Salam International Center for Theoretical Physics,
Enrico Fermi Building Associate Office 18,
Strada Costiera 11,
34014 Trieste, Italy
Tel +393895378328, or +39 040 2240 567
pnyawere at gmail.com, pnyawere at ictp.it, <potieno at kabarak.ac.ke>

God raises the meek from the ground and sits them with Kings.
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