This repository has all the DFT scripts that are involved in publication:
B. Yin, W. A. Curtin, Materials Research Letters
http://dx.doi.org/10.1080/21663831.2020.1739156
MRL_CoCrFeNiPd.tar.xz
VASP key input (INCAR, KPOINTS) and output (CONTCAR, OUTCAR) of the Cij calculations.
The standard stress method is used to compute the Cij.
1) calculations of the pure metals, e.g., Ni and Pd. For Ni, EDIFF is important.
2) calculations of alloys as listed in the Table.
3) collection and the average of the DFT results.
Binglun Yin
LAMMM, EPFL
NCCR MARVEL, EPFL
17 Mar 2020