The ABINIT Users Mailing List ( CLOSED )

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

Title: Re: [abinit-forum] zero position in macroave

The zero of the energy is not well defined in a periodic calculations; the energy is defined up to a constant shift. This is a known “propertie” of periodic calculations. You need to look at the maximum of the potential in the vacuum region of your system to identify the “proper” zero. In your case, according to your graph, it will be a bit above zero.

Michel


Le 10/07/06 09:35, « Orlin Blajiev » <blajiev@vub.ac.be> a écrit :

> Hi,
>
> I have done macroave calculation of a metal surface, but I see that the 
> potential does not go to zero far from it. Is it normal? I send a graph 
> of it.
>
> Best regards,
> Orlin


-- 
*************************************************************** 
  Michel Cote                          tel: +1 (514) 343-5628     
  Professeur agrégé                   fax: +1 (514) 343-2071               
  Département de physique 
  Université de Montréal 
  C.P. 6128, succ. Centre-ville 
  Montréal (Québec) H3C 3J7          Michel.Cote@umontreal.ca 
  Canada                   www.phys.umontreal.ca/~michel_cote 
***************************************************************