[QE-users] incorporation of one into other

[Gulshan Kumar]

Dear all,
I am currently engaged in a project that requires the simulation of a
material doped with a *3% concentration (let's say)*. Given the specific
nature of this task, I find myself in need of your expertise and guidance
to proceed effectively.

Please provide insights on the appropriate approach for configuring the
supercell in such instances. Specifically, I am contemplating whether
constructing a supercell with dimensions of 10x10 would be the correct
method to represent the doping concentration accurately. I would greatly
appreciate your advice on navigating this aspect of the simulation process.

Thank you in advance for your time and help. Your support is invaluable,
and I look forward to your expert recommendations.
*If you have such an input file, please send it to me. I will be
very grateful.*

Best regards,

On Wed, Feb 21, 2024 at 4:43 AM Gulshan Kumar <kumargulshan at iitgn.ac.in>
wrote:

> Hi all,
>
> I want to know some basic details about the incorporation of one atom at
> another atom position (*to create input file)*; let say I want to
> incorporate in the cubic phase with Pm3m space group, the Sr2+/Bi3+ ions
> occupy 1(a) sites at (0, 0, 0), Si4+/Fe2+/Cu5+ ions occupy 1(b) sites at
> (1/2, 1/2, 1/2) and O2-(1) occupy 3(c) sites at (1/2, 1/2, 0), and O2-(2)
> occupy 3(d) sites at (1/2, 0, 1/2). Since both can not sit in the same
> position, so in this case what do we usually have to do? That is my
> question. (It will be a great help).
>
> Thank you very much
>
> --
> Gulshan Kumar
> Ph.D. -EH
> IIT Gandhinagar
> +91 8218855757
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20240224/d5b29523/attachment.html>