[QE-users] How to input SQS

[Krishnendu Mukherjee]

Dear Dr. Sunil Kumar,

 Thank you for your reply. The SQS was built for a 4-atom equimolar HEA.
For, example the atoms are: Ni, Fe, Cr and Co.

Thanking you,
Regards,
Krishnendu


> Message: 8
> Date: Wed, 26 Aug 2020 22:41:52 +0530
> From: "Dr. SUNIL KUMAR" <suniliitd14 at gmail.com>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] How to input SQS
> Message-ID:
>         <
> CADe9O7K5PGFKOQrvKtmU9b18Aw8iK0Vpw-9UTNUuWW3Z_agKAg at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> 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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