[Pw_forum] about PW calculation of molecules

[Lorenzo Paulatto]

On Sat, 13 Feb 2010 15:37:12 +0100, patriot pershing <science35 at gmail.com>  
wrote:
> firstly when i have choose the ibrav= 0 i have specified the axis and
> there is no problem in this step, as you have said the choice of alat
> very big 100 bohrs is exactly to eliminate as posiible the interaction
> of molecules with the other periodic image and no problem with memory.
> second step, when i ask about about energy the goal is to determine
> the energy per bond as well as forces
> best regards

I don't understand if you are asking for help, or just stating that you  
don't have any problem.

In the first case, you have to provide details if you want help. In the  
second case, I wish you good work.

regards

-- 
Lorenzo Paulatto

*** Note: my affiliation has changed! please send future
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post-doc @ IMPMC/UPMC - Université Paris 6
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previously:
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