[Pw_forum] Smearing and tot_magnetization

[Subhradip Ghosh]

I have one question regarding this.
I am calculating the relaxed structure of a metallic system with fixed
total magnetization. Since the magnetization is fixed, I am not supposed
to use smearing. On the other hand, it has been suggested in the
documentation that the tetrahedra method is not suitable for relaxation.
Therefore, do I need to use only 'occupations=fixed'?

Regards,

Subhradip



>
> On Jun 21, 2011, at 19:41 , ar_ma86 at libero.it wrote:
>
>>    I'm new with pw
>
> definitely so: http://www.quantum-espresso.org/wiki/index.php/Pw_users,
> notably the second item.
>
>> I guess that fixing total magnetization the program fixes the
>> occupation numbers of the bands and so it cannot make a
>> smearing. But is it correct?
>
> it is
>
>> are the two options compatible or not?
>
> no
>
> 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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              Dr. Subhradip Ghosh
              Associate Professor
              Department of Physics
            Indian Institute of Technology
               Guwahati,Assam-781039
                    India
               E-mail:subhra at iitg.ernet.in
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