[Wien] Nd2Fe14B

[Stefaan Cottenier]

>   I am interested in studying magnetic properties of
> Nd2Fe14B  (please see below) but this 68 atoms is a
> very big sytem for  single processor execution.
>  
>  I would like to ask if that compound can be processed
> with super cell or not(my knowledge with super cell
> are null) I would appreciate all advice ,help and
> comments from all users.

I'm not sure wether I understand the reason of your question. The 
structure file which you showed is quite large, indeed. Making a 
supercell out of this (for e.g. antiferromagnetism, or for the effect 
of impurities or defects) will substantially increase the size of the 
problem. You might run out of memory on a pc, and execution times on a 
single processor can become too long to be reasonable (you don't want 
to spend 6 months on 20 iterations). The only way to know whether a 
supercell will fit on your pc is to create one, and to run 1 iteration 
for memory and timing purposes.

Stefaan