[Pw_forum] how to relax the atoms position without changing the cell parameters

[lan haiping]

Why not to read the Document and related INPUT ?
If you just want to do a simple relaxation for a molecule , two points
should be
taken into attention :
1, The cell should be large enough to avoid image intetactions.
2, gamma sampling for BZ

P.S , please supply your affiliation

On Wed, Jul 9, 2008 at 11:52 PM, 孙阳 <sunyang198498 at gmail.com> wrote:

> Hi!
> how could I relax the atoms position without changing the cell parameters
> say, if i have a simple cubic cell with each point having a benzene
> structure. How could I relax the benzene's atoms, say, hydrogen and
> carbon with the fixed edge size within the simple cubic cell.
>
> Thank you,
>
> Yang
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-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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