[Pw_forum] Magnetic moment of Hydrogen
stefano de gironcoli
degironc at sissa.it
Sun Jul 23 06:23:18 CEST 2017
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.
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.
> Pw_forum mailing list
> Pw_forum at pwscf.org
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