[Pw_forum] why are there two Fermi energies?

[Paolo Giannozzi]

On Apr 22, 2011, at 17:10 , Eduardo Ariel Menendez Proupin wrote:

> the restriction is in this code
>          if ( ((MOD(NINT(tot_magnetization_),2) == 0) .and. (MOD 
> (NINT(nelec_),2)==1)) .or.   &
>               ((MOD(NINT(tot_magnetization_),2) == 1) .and. (MOD 
> (NINT(nelec_),2)==0))      ) &
>               CALL errore(' set_nelup_neldw  
> ',                          &
>              'tot_magnetization is inconsistent with total number  
> of electrons ', 2 )

in the new version, this restriction (now a warning, no longer an  
error) applies only if the
number of electrons is integer and if the magnetization is integer.  
For noninteger charge
or magnetization, it doesn't make sense.

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222