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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>
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        <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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