[Pw_forum] Spin polarized calculation

[Matteo Cococcioni]

Dear Fariba,

there is a number of options to constrain the magnetization (e.g., imposing
a specific multiplicity).
Please take a look to the Doc/INPUT_PW file of the distribution.

regards,

Matteo



On Mon, Sep 6, 2010 at 4:02 AM, <nazari at iasbs.ac.ir> wrote:

> Dear All,
>
> In Vasp there is two options for doing spin polarized computations :
> ISPIN=2 which is done without any restriction. And ISPIN=2 and NUPDOWAN=2 or
> 4. In the later casse  the spin polarized caculation is done with imposing
> restriction on the number of alpha and beta electrons. I wish two konw what
> are the equivalent cases for spin polarized calculation in  PWSCF ?
>
> Regards
>
> Fariba Nazari
>
> IASBS
>
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-- 
Matteo Cococcioni
Department of Chemical Engineering and Materials Science,
University of Minnesota
421 Washington Av. SE
Minneapolis, MN 55455
Tel. +1 612 624 9056    Fax +1 612 626 7246
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