[Pw_forum] Open shell system calculations

[Iryna Zaporozhets]

I have a single Mn2+  ion in the isolated system with vacuum between
periodic images. Spin-unpolarized calculations run without any errors so I
wonder whether spin-unpolarized calculations produce any useful results.

Best, Iryna Zaporozhets

2017-08-09 23:39 GMT-07:00 stefano de gironcoli <degironc at sissa.it>:

> 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
>
>
> _______________________________________________
> Pw_forum mailing listPw_forum at pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170809/c212fbef/attachment.html>