[Pw_forum] Create a supercell

[Michael Mehl]

How is this for Fe_{1.75}X_{0.25}:

http://aflow.org/CrystalDatabase/AB4C3_cI16_229_a_c_b.html

>From the prototype, change Ni -> Fe and Cr to whatever species you want.
This still has ibrav=3.

For the smaller impurity concentration, look at:

http://aflow.org/CrystalDatabase/AB11CD3_cP16_221_a_dg_b_c.html

Again, make everything except the Cr atom Fe, and change Cr to what you
want.  This has ibrav=1, (simple cubic).

(Yes, this is the old NRL Database, new name, new location, even more
structures coming soon.)

On Thu, May 25, 2017 at 5:12 AM, <adurajski at wip.pcz.pl> wrote:

> Dear QE users,
> I have a bcc structure (input file enclosed to this message) and I would
> like substitute one atom at corner by other atom and in the next step two
> atoms at corners substitute by other atoms.
> I mean that I would like have something like Fe_{1.875}X_{0.125} and
> Fe_{1.75}X_{0.25} .
> I suppose that I have to create a supercell 2x2x2.
> My question is: what is the most convinient way to create a supercell with
> substituted atoms? Moreover, is it possible to keep ibrav=3?
>
> Thank you in advance for your help.
>
> Artur
> --
> Institute of Physics
> Czestochowa University of Technology
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Michael J. Mehl, Ph.D.

Kinnear Chair in Physics

The United States Naval Academy

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mmehl at usna.edu

Library of Crystallographic Prototypes <http://aflow.org/CrystalDatabase/>
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