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 <[email protected]>: > 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 > [email protected]http://pwscf.org/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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