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<div class="moz-cite-prefix">depends on your system, is it magnetic
?<br>
metallic aluminum or copper have spin compensated densities and
you can use nspin=1.<br>
nickel or iron are magnetic and nspin=2 is needed.<br>
stefano<br>
<br>
On 10/08/2017 08:29, Iryna Zaporozhets wrote:<br>
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cite="mid:CAEw1-nkSoO7U+=S1AeriGzGSnUX429RTyKkk=Nhrj1zwcA7wRw@mail.gmail.com">
<div dir="ltr">Dear PW community,
<div><br>
</div>
<div>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?</div>
<div><br>
</div>
<div>Thank you,</div>
<div>Iryna Zaporozhets,</div>
<div>Master student in Chemistry</div>
<div>Kharkiv National University, Ukraine</div>
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