[CPMD-list] Rectangular periodic cell with generic vertexes

[Axel Kohlmeyer]

On Wed, 14 Nov 2007, Alessio Alexiadis wrote:

AA> Hi CPMD users,
AA>    

AA>   I’m sure this is a stupid question but I couldn’t figure it out 
AA> from the manual. Do you know how can I get a rectangular periodic 
AA> cell with generic vertexes on P1: (x1; y1; z1) and P2: (x2; y2; z2)?

alessio,

there is no need to do this. you can place your atoms 
anywhere you want and CPMD will wrap them back into
the principal unitcell. just use symmetry 8 and provide
the box size normally.

cheers,
   axel.


AA>    
AA>   Thanks
AA>   Alessio
AA> 
AA>        
AA> ---------------------------------
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-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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