[Pw_forum] Magnetic moment of Hydrogen

[Rajesh]

Dear Stefano,

Thank you for your response. Suppose instead of isolated H atom, if I use
H2 molecule. Then what will be nspin? Will it be same?

On Sun, Jul 23, 2017 at 9:53 AM, stefano de gironcoli <degironc at sissa.it>
wrote:

> dear Rajesh,
>
> nspin =2 (meaning two independent spin components in the density)
>
> metallic calculation or rather define the total magnetization.
> nband > 1. 2-3 should be ok. default values are usually fine.
>
> starting_magnetization(1)=anything different from zero, in this case
> 0.7-0.9 should be ok, even 1.0.
>
> An Hydrogen isolated atom may have some issues due to the fact that one of
> the two spin channels should be completely empty and I'm not sure how the
> code deal with zero density.
>
> maybe you can do calculations for total_magnetization 0.7, 0.8, 0.9, 0.95,
> 0.99 and see where it goes.
>
> stefano
>
>
> On 23/07/2017 05:40, Rajesh wrote:
>
> Dear users
> I am very new to quantum expresso. I want to calculate energy of a
> hydrogen atom. For that I need nspin, nbnd and starting magnetisation. From
> where I can get these values?
>
> Thank you.
>
> Rajesh
>
>
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