[Pw_forum] relaxation

Stefano Baroni baroni at sissa.it
Sun May 25 17:05:04 CEST 2008


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
> 13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
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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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