[Pw_forum] graphite cell optimization failed

[xirainbow]

*Dear Eric.*
*I met the same problem with you 3 years ago. But I did not fix it. I think
it is related with the functional, which does not include dynamical dipole
interaction.*
*
*
*There are some discussion about the vander Waals interaction in PWSCF. I
hope it will help you:)*
*http://www.democritos.it/pipermail/pw_forum/2010-November/018516.html*<http://www.democritos.it/pipermail/pw_forum/2010-November/018516.html>
*
*
*On Thu, Mar 24, 2011 at 12:33 AM, Eric Germaneau <germaneau at gucas.ac.cn>wrote:
*
>
> * Dear all,
>
> I'm trying to optimize unit cell parameter of graphite.
> The problem is the c axis gets too long.
> Starting from published data my initial parameters are a=4.59203 Bohr and
> c=12.513 Bohr.
> The final values are 4.664 and 15.829 respectively.
> I need someone to explain to me what I did wrong, I've attached my input
> file.
> That's a basic calculation so it's very frustrating to not make it done.
> I thank you in advance,
>
>                                     Eric.
>
> *
> *--
> * * Be the change you wish to see in the world
>   — Mahatma Gandhi —
>
> Dr. Éric Germaneau <germaneau at gucas.ac.cn>
>
> College of Physical Sciences
> Graduate University of Chinese Academy of Sciences
> Yuquan Road 19A
> Beijing 100049
> China
>
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>  *
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*


-- 
____________________________________
Hui Wang
School of physics, Fudan University, Shanghai, China*
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