[Pw_forum] Need help in spin polarized calculations

sayan chaudhuri csayan895 at gmail.com
Mon Jul 3 05:53:55 CEST 2017

Dear Mostafa Youssef,

    Thanks a lot for the apt explanation.

Sayan Chaudhuri

On Sun, Jul 2, 2017 at 8:27 PM, Mostafa Youssef <myoussef at mit.edu> wrote:

> Dear Sayan,
> 1- nspin=2 works whether you use LDA or GGA.
> 2- start_magnetization works when you apply smearing (occupation tag).
> Using this tag you give an initial guess and let the code to find the final
> magnetization associated with some nearby local energy minimum.
>  tot_magnetization works with fixed occupation.  Here you ask the code to
> maintain the overall magnetization you specified. There is no guarantee
> that this will lead to the ground state. But it is useful to do many
> simulations each with certain total magnetization and compare their final
> energies.
> You can learn a lot about the practical aspects of these tags/key words by
> going over the examples of pw.x and previous forum posts.
> Regards,
> Mostafa
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