* Martyna-Tuckerman option for assume_isolated variable in the &System namelist.

stefano


On 10/08/2017 09:00, stefano de gironcoli wrote:
I think spin unpolarized calculations in that case miss a large exchange correlation contribution coming from spin alignment. Isolated Mn2+ should have total magnetization equal to 5 (i think). You can set this from input. Or you can just let the code find the minimum by itself.

you can use martina-tuckerman option to decouple periodic images.
It's very important for charged systems.
That should reduce the size of supercell needed to have stable numbers.

stefano


On 10/08/2017 08:50, Iryna Zaporozhets wrote:
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 <degir...@sissa.it <mailto:degir...@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


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