[QE-users] How to input SQS

[Krishnendu Mukherjee]

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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200826/53924e43/attachment.html>