[Pw_forum] specify occupation with k-points

[Nicola Marzari]

Stefano Baroni wrote:
> Dear Alexandra & Gabriele,
> 
> I know little of the details of Gabriele's answer, which I am sure is 
> totally right. On top of that, I would say that there would be little 
> point to use k-point sampling to describe a defect, which would require 
> a supercell in any case.
> 
> Stefano
> 


Ciao Stefano,


in realta', se ricordo bene, la gente pensava che la vacancy formation
energy del silicio richeidesse celle enormi (samplate a gamma), ma
in realta' bastavano celle piccole, samplate meglio.

Cioe' e' un problema elettronico vs/ elastico - puo' essere che 
l'interezione elastica diventi neglibile per sistemi in cui il
silicio bulk richiede ancora sampling decenti.

			nicola


-- 
---------------------------------------------------------------------
Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu