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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