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<p>case.indm and inorb are not so much of a problem. Simply put for
every Cu atom (look into your supercell struct file AFTER all
symmetries/equivalent atoms has been found) the corresponding
lines.</p>
<p>More complicated is to build the proper supercell struct file.
CuO has an AFM structure and this should also be obeyed in the
supercell. You need to label spin-up atoms and spin-dn atoms as
Cu1, Cu2, .... and after nn/sgroup you have to generate case.inst
using instgen -ask providing the proper spin-up or dn
configuration.</p>
<p>Whether Y-4d needs a U remains to be tested, most likely this is
not very important.</p>
<p><br>
</p>
<div class="moz-cite-prefix">Am 23.05.2023 um 07:32 schrieb Murat
Aycibin:<br>
</div>
<blockquote type="cite"
cite="mid:CADEt2Ad6Vap1K-sCW44MqT28Va7JW2STf6u9+g8UYARpqoi2Hg@mail.gmail.com">
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<div>Hi all</div>
<div>I want to perform supercell calculation with DFT+U. I build
supercell of CuO and doped it with Y. I need to arrange
case.indm and case.inorb file. How i can arrange them?</div>
<div>As you know that Cu has d orbital and also Y has d orbital.
ı build 2*1*2 supercell.</div>
<div>thanks in advance</div>
<span class="gmail_signature_prefix">-- </span><br>
<div dir="ltr" class="gmail_signature"
data-smartmail="gmail_signature"> Doc Dr. Murat Aycibin<br>
Van Yuzuncu Yil Universitesi<br>
Fizik Bolumu</div>
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<br>
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