[Pw_forum] Open shell system calculations
zaporozhets.i.o at gmail.com
Thu Aug 10 08:50:13 CEST 2017
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.
> 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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