<div dir="ltr">Yep 31 atoms are not possible in 2*2*2 supercell. I think there should be 64 atoms (replace 8 atoms for 25% doping), as in 1*1*1 supercell 8 atoms(replace 1 atom), in 2*1*1 supercell 16 atoms (replace 2 atoms) and in 2*2*1 super cell 32 atoms (replace 4 atoms). </div>
<div class="gmail_extra"><br><br><div class="gmail_quote">On Sun, May 25, 2014 at 4:44 AM, <span dir="ltr"><<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">It's not possible to get 31 atoms in a 2*2*2 supercell,<br>
unless you manually removed one. I guess it should be 32 in your case.<div><div class="h5"><br>
<br>
On Sun, 25 May 2014, Naseem Hassan wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear community Fellows<br>
<br>
I created a 2*2*2 supercell and got 31 Cd atoms. I want to replace Cd atoms<br>
by Zn atoms so that to get 25% of doping. 25% of 31 atoms is 7.75 which is<br>
not a whole number. How to obtain whole number to get exact 25% of doping ?.<br>
<br>
Thank You All<br>
Naseem<br>
<br>
<br>
</blockquote></div></div>
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