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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