Dear Mostafa Youssef,
Thanks a lot for the apt explanation.
Sayan Chaudhuri
On Sun, Jul 2, 2017 at 8:27 PM, Mostafa Youssef <[email protected]> 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
> AUC / MIT
>
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