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

[孙阳]

Thanks for Haiping's reply.
Simple relaxation requests a tolerance uplimit for the atomic force.
I look it up in the INPUT file and find nothing to get control of that
quantity. I could only that under the default set. Any one would like to
answer it?

Thanks!

Yang

2008/7/9 lan haiping <lanhaiping at gmail.com>:
> 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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