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<div class="moz-cite-prefix">* Martyna-Tuckerman option for
assume_isolated variable in the &System namelist.<br>
<br>
stefano<br>
<br>
<br>
On 10/08/2017 09:00, stefano de gironcoli wrote:<br>
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<div class="moz-cite-prefix">I think spin unpolarized calculations
in that case miss a large exchange correlation contribution
coming from spin alignment.<br>
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.<br>
<br>
you can use martina-tuckerman option to decouple periodic
images.<br>
It's very important for charged systems.<br>
That should reduce the size of supercell needed to have stable
numbers.<br>
<br>
stefano<br>
<br>
<br>
On 10/08/2017 08:50, Iryna Zaporozhets wrote:<br>
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cite="mid:CAEw1-nkmr0ofkMcvDR8qTfZCYeSh9iHVV_7q=mzqKkRx9mfJzA@mail.gmail.com">
<div dir="ltr">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.
<div><br>
</div>
<div>Best, Iryna Zaporozhets</div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">2017-08-09 23:39 GMT-07:00 stefano de
gironcoli <span dir="ltr"><<a
href="mailto:degironc@sissa.it" target="_blank"
moz-do-not-send="true">degironc@sissa.it</a>></span>:<br>
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.8ex;border-left:1px #ccc solid;padding-left:1ex">
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<div class="m_4512805707151426714moz-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
<div>
<div class="h5"><br>
<br>
On 10/08/2017 08:29, Iryna Zaporozhets wrote:<br>
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<div class="h5">
<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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