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" <[email protected]> > To: Quantum ESPRESSO users Forum <[email protected]> > Subject: Re: [QE-users] How to input SQS > Message-ID: > < > cade9o7k5pgfkoqrvktmu9b18aw8ik0vpw-9utnuuww3z_ag...@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 < > [email protected]> 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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