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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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