The ABINIT Users Mailing List ( CLOSED )

[Michel Côté <michel.cote@umontreal.ca>]

Title: Re: [abinit-forum] How can I find the primitive unit cell of single crystal?

Abinit does not have that functionality. It will tell you that you do not have a primitive cell but you then have to work it out yourself.

Michel


Le 20/10/06 05:17, « Chol-Jun Yu » <yucj@ghi.rwth-aachen.de> a écrit :

> Dear ABINIT users,
>
> Does anybody know how to find the primitive unit cell of the single crystal? 
> This means I need to find the primitive unit cell in order to reduce the 
> demand of the calculation. 
>
> Of course, we can perform the calculation using the conventional unit cell 
> through the parameter, chkprim = 0 and judge the primitive unit cell of the 
> simple crystal. For example, we can find one for Si - single crystal (diamond 
> structure) as Tutorial t3x.in. However, it is a little difficult to find one 
> of the complex crystal. Can I do it in ABINIT? And then, how can I do it in 
> ABINIT?
>
> Best regards,
>
> Yu.


-- 
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  Michel Cote                          tel: +1 (514) 343-5628     
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  Département de physique 
  Université de Montréal 
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