[Pw_forum] Open shell system calculations

[stefano de gironcoli]

depends on your system, is it magnetic ?
metallic aluminum or copper have spin compensated densities and you can 
use nspin=1.
nickel or iron are magnetic and nspin=2 is needed.
stefano

On 10/08/2017 08:29, Iryna Zaporozhets wrote:
> Dear PW community,
>
> I am working with an open-shell system which requires a lot of 
> computational efforts. Is it possible to use other options than 
> spin-polarized calculations (nspin = 2) to reduce computational cost, 
> for example, restricted open-shell  DFT? Is there any physical meaning 
> to the results obtained with spin-unpolarized (nspin = 1) calculations 
> in case of the open-shell system?
>
> Thank you,
> Iryna Zaporozhets,
> Master student in Chemistry
> Kharkiv National University, Ukraine
>
>
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