[QE-users] How to input SQS

[Dr. SUNIL KUMAR]

What is the name of metal atoms of HEA?

Thanks
With regards
SUNIL
Dr. Sunil Kumar
Ph.D (Chemical Engg. IIT Delhi)
M.Tech (Chemical Engg. IIT Delhi)
B.Tech (Chemical Engg. IET-CSJMU Kanpur)
Scientist-C
CSIR-National Metallurgical Laboratory Jamshedpur-831007
http://www.nmlindia.org/
https://scholar.google.co.in/citations?user=OchYqugAAAAJ&hl=en&oi=sra



On Wed, Aug 26, 2020 at 4:57 PM Krishnendu Mukherjee <
krishnendu.mukherjee789 at gmail.com> wrote:

>
> Dear Expert,
>
> I want to perform a 'scf' calculation for a Quasi Random Structure (SQS).
> It is FCC. In the book chapter titled, "Applications of Special
> Quasi-random Structures to High-Entropy Alloys", by Michael C. Gao,
> Changning Niu, Chao Jiang, and Douglas L. Irving, the lattice vectors are
> given as
>
> 0.5 - 0.5 -1
> -1.5 -1.5 0.0
> -1.5 1.5 -1.0
>
> The atomic positions for the 24 atoms are given in fractional co-ordinates
> for the unrelaxed lattice.
> [Reference:  Gao M.C., Niu C., Jiang C., Irving D.L. (2016) Applications
> of Special Quasi-random Structures to High-Entropy Alloys. In: Gao M., Yeh
> JW., Liaw P., Zhang Y. (eds) High-Entropy Alloys. Springer, Cham.
> https://doi.org/10.1007/978-3-319-27013-5_10  ]
>
> Can you kindly guide me how to input this structure into Quantum Espresso
> for 'scf' calculation?
>
> Thanking you,
> Best regards,
> Krishnendu
>
> --
> Dr. Krishnendu Mukherjee,
>
> Principal Scientist,
> CSIR-NML,
> Jamshedpur.
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