[Pw_forum] A question on atomic magnetic moments

[Giuseppe Mattioli]

Dear all
More a further question than an answer.
Why should we obtain integer magnetic moments? Does not the infamous 
correlation error spread electrons among degenerate (or almost degenerate) 
electronic states, as in the case of the H2+ molecular ion?
Yours

Giuseppe


On Monday 14 February 2011 11:40:28 Paolo Giannozzi wrote:
> Giovani Faccin wrote:
> >      from  set_nelup_neldw  : error #         2
> >      tot_magnetization is inconsistent with total number of electrons
>
> this check was written having in mind integer values of the
> magnetization. It is meaningless with non-integer magnetization values.
>
> P.



-- 
********************************************************
- Article premier - Les hommes naissent et demeurent
libres et ègaux en droits. Les distinctions sociales
ne peuvent être fondèes que sur l'utilitè commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et 
imprescriptibles de l'homme. Ces droits sont la libertè,
la propriètè, la sùretè et la rèsistance à l'oppression.
********************************************************

   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
   v. Salaria Km 29,300 - C.P. 10                
   I 00015 - Monterotondo Stazione (RM)          
   Tel + 39 06 90672836 - Fax +39 06 90672316    
   E-mail: <giuseppe.mattioli at ism.cnr.it>