[Pw_forum] Band structure of Diamagnetic system

[Abolore Musari]

Dear Paulo,
what l meant was in the scf calculation shld i include
starting_magnetization and also in my calculation=bands, shld l also
include starting_magnetization in it for fe atom in the system
namelist for fes2 diamagnetic semiconductor.
thanks

On 7/18/12, Paolo Giannozzi <giannozz at democritos.it> wrote:
>
> On Jul 18, 2012, at 8:29 , Abolore Musari wrote:
>
>> Sir I want to ask that when calculating the band structure for a
>> diamagnetic system for example FeS2. Is it  necessary to include a
>> 'starting_magnetization="$value"
>
> if you have the self-consistent charge density and you want to
> calculate bands,
> you do not need to specify anything for "starting_magnetization": it
> will be ignored
> anyway
>
> 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
>
>
>
>
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