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<div>Hello, </div>
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<div>As I recall, it is nonessential to change the value in case.inst. But the change of NE in case.in2 is important. </div>
<div>It is straight to do so — when you change Fe 26 to 26.2 in case.struct, add 0.2*number of Fe (in the considered unit cell) to the existing NE.</div>
<div>The reason is simple --- With 26 to 26.2, the valence electron count is increased.</div>
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<div>Cheers,</div>
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<div>Jianxin</div>
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<div><span class="Apple-style-span" style="font-family: arial; font-size: small; ">#################################<br>
Jian-Xin Zhu, Ph.D<br>
Theoretical Division, MS B262<br>
Los Alamos National Laboratory<br>
Los Alamos, New Mexico 87545<br>
Phone: (505) 667 2363 (T-4);</span></div>
<div><span style="font-family: arial; font-size: small; ">(505) 667 6602 (CINT)</span></div>
<div><span class="Apple-style-span" style="font-family: arial; font-size: small; ">Fax: (505) 665 4063<br>
Email (main): jxzhu@lanl.gov<br>
Email (backup): physjxzhu@gmail.com</span><span class="Apple-style-span" style="font-family: arial; font-size: small; "><br>
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<span style="font-weight:bold">From: </span><Meng>, Qingping <<a href="mailto:qmeng@bnl.gov">qmeng@bnl.gov</a>><br>
<span style="font-weight:bold">Reply-To: </span>A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>><br>
<span style="font-weight:bold">Date: </span>Thursday, January 15, 2015 3:21 PM<br>
<span style="font-weight:bold">To: </span>"<a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>" <<a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>><br>
<span style="font-weight:bold">Subject: </span>[Wien] virtual crystal approximation<br>
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<p class="MsoNormal">Dear all,<o:p></o:p></p>
<p class="MsoNormal">I want to do virtual crystal calculation. I change Fe’s Z to 26.2. I also change case.inst to:<o:p></o:p></p>
<p class="MsoNormal">Fe<o:p></o:p></p>
<p class="MsoNormal">Ar 3<o:p></o:p></p>
<p class="MsoNormal">3, 2, 2.0 N<o:p></o:p></p>
<p class="MsoNormal">3, 2, 2.0 N<o:p></o:p></p>
<p class="MsoNormal">3, -3, 2.5 N<o:p></o:p></p>
<p class="MsoNormal">3, -3, 0.0 N<o:p></o:p></p>
<p class="MsoNormal">4, -1, 1.0 N<o:p></o:p></p>
<p class="MsoNormal">4, -1, 0.7 N<o:p></o:p></p>
<p class="MsoNormal">I checked the Mail Archive. Someone said I also need change NE in case.in2. I do not know how to change it, and why I need change NE. I also do not know NE’s means. Could you tell me. Thank you.<o:p></o:p></p>
<p class="MsoNormal">Best,<o:p></o:p></p>
<p class="MsoNormal">Qingping Meng <o:p></o:p></p>
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