<div dir="ltr">Should note that in the cP16 structure there will be relaxation around the impurity atom. This doesn't happen in the smaller (cI16) cell because the crystal symmetry won't allow it.</div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, May 25, 2017 at 9:44 AM, Michael Mehl <span dir="ltr"><<a href="mailto:mmehl@usna.edu" target="_blank">mmehl@usna.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">How is this for Fe_{1.75}X_{0.25}:<div><br></div><div><a href="http://aflow.org/CrystalDatabase/AB4C3_cI16_229_a_c_b.html" target="_blank">http://aflow.org/<wbr>CrystalDatabase/AB4C3_cI16_<wbr>229_a_c_b.html</a><br></div><div><br></div><div>From the prototype, change Ni -> Fe and Cr to whatever species you want. This still has ibrav=3.</div><div><br></div><div>For the smaller impurity concentration, look at:</div><div><br></div><div><a href="http://aflow.org/CrystalDatabase/AB11CD3_cP16_221_a_dg_b_c.html" target="_blank">http://aflow.org/<wbr>CrystalDatabase/AB11CD3_cP16_<wbr>221_a_dg_b_c.html</a><br></div><div><br></div><div>Again, make everything except the Cr atom Fe, and change Cr to what you want. This has ibrav=1, (simple cubic).</div><div><br></div><div>(Yes, this is the old NRL Database, new name, new location, even more structures coming soon.)</div></div><div class="gmail_extra"><br><div class="gmail_quote"><div><div class="h5">On Thu, May 25, 2017 at 5:12 AM, <span dir="ltr"><<a href="mailto:adurajski@wip.pcz.pl" target="_blank">adurajski@wip.pcz.pl</a>></span> wrote:<br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">Dear QE users,<br>
I have a bcc structure (input file enclosed to this message) and I would<br>
like substitute one atom at corner by other atom and in the next step two<br>
atoms at corners substitute by other atoms.<br>
I mean that I would like have something like Fe_{1.875}X_{0.125} and<br>
Fe_{1.75}X_{0.25} .<br>
I suppose that I have to create a supercell 2x2x2.<br>
My question is: what is the most convinient way to create a supercell with<br>
substituted atoms? Moreover, is it possible to keep ibrav=3?<br>
<br>
Thank you in advance for your help.<br>
<br>
Artur<br>
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