[Pw_forum] relaxation

[Stefano Baroni]

What Ali probably wants to do is ti fix one _interlayer distance_,  
don't you, Ali?

Ali: to elaborate a bit more on Nicola's reply - the position of any  
individual atom does not matter because of translational invariance  
(or homogeneity of space, if you prefer). This is what you meant,  
Nicola, didn't you?

Stefano

On May 24, 2008, at 10:24 PM, Nicola Marzari wrote:

>
>> ali kazempoor wrote:
>>> Dear All
>>> for relaxation a surface, i want to fix positions of
>>> one layer . could you help me how can i do that?
>
>
> Also - does it really help fixing one layer, when all others can  
> move ?
> (It can, but in fairly exotic circumstances or reasons)
>
> 			nicola
> -- 
> ---------------------------------------------------------------------
> Prof Nicola Marzari   Department of Materials Science and Engineering
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
http://www.sissa.it/~baroni / [+39] 040 3787 406 (tel) -528 (fax) /  
stefanobaroni (skype)

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