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<div class="moz-cite-prefix">Short answer: WIEN2k cannot do
calculations on structures containing atoms in the same position
(i.e., having partial occupancy). This has been mentioned before
in the mailing list [1-3].<br>
<br>
[1]
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2004-May/002538.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2004-May/002538.html</a><br>
[2]
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05007.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05007.html</a><br>
[3]
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg00226.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg00226.html</a><br>
<br>
Long answer: Usually, the workaround is to use supercells and
average the different configurations [2]. For your NiCo2O4
structure, I believe you need to create and use supercells (F
lattice) similar to Co2MnO4 (refer to [4]). Of note, the normal
spinel structure is specified using positions in the origin 2
setting [5]. So you likely have to specify the atomic positions
that you use based on that setting for the spinel configurations
that you use for your supercells.<br>
<br>
[4]
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-April/012454.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-April/012454.html</a><br>
[5]
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08164.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08164.html</a><br>
<br>
On 2/14/2016 10:00 AM, javad nematollahi wrote:<br>
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cite="mid:CAHmfDFnz5eDh3-N18rdtTYfPysNFh2gh4pCQNrYYHP7pM_nOcQ@mail.gmail.com"
type="cite">
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<pre style="white-space:pre-wrap;background-image:initial;background-repeat:initial"><pre style="white-space:pre-wrap;line-height:14.7pt;background-image:initial;background-repeat:initial"><font size="4" face="arial, helvetica, sans-serif"><a moz-do-not-send="true" name="1065032912_OLE_LINK3" style="color:rgb(34,34,34)"><span style="color:black">Dear wein2k users,</span></a></font></pre><pre style="white-space:pre-wrap;line-height:14.7pt;background-image:initial;background-repeat:initial"><font size="4" face="arial, helvetica, sans-serif"><span style="line-height:14.7pt;color:black">We are facing a problem in generating the perfect NiCo2O4 spinel structure </span><span style="line-height:14.7pt;color:black">by</span><span style="line-height:14.7pt;color:black"> cif file, using cif2struct command. I attach the cif file. </span><span style="white-space:normal;line-height:normal">As you would see in the attached file the positions of Co atoms are the same as the posit!
ions of
Ni atoms. Thus, WIEN2k stops with errors, as the generated case.struct also contain Co and Ni atoms with the same positions. </span></font></pre><pre style="white-space:pre-wrap;line-height:14.7pt;background-image:initial;background-repeat:initial"><span style="font-family:arial,helvetica,sans-serif;font-size:large;color:black;line-height:14.7pt">Your assistance towards constructing the case.struct file for this compound is truly appreciated.</span></pre></pre>
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<div class="gmail_default" style="font-size:large"><font
face="arial, helvetica, sans-serif">Best Regards.</font></div>
<br>
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-- <br>
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<div>.................................<br>
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<div>---------------------------------</div>
<font color="#666666" face="times new roman, serif">Javad
Nematollahi</font>
<div><font color="#666666" face="times new roman, serif">PhD
Student</font></div>
<div><font face="times new roman, serif"><font
color="#666666">University of Isfahan</font></font></div>
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