[Pw_forum] why are there two Fermi energies?
giannozz at democritos.it
Sat Apr 23 10:06:30 CEST 2011
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.
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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