All the DFT calculations here are mainly about the stacking fault in AuNi random alloy.
The compressed file 20220815* contains 90 random realizations of AuNi alloy in bulk structure, calculated without or with ionic relaxations.
Then, the slip process is calculated via the tilted-cell method for each bulk realization. The compressed file 20221127* contains both partial slip and full slip, with ionic relaxations.
Notes:
1- The supercell lattice is fixed in all the calculations, with an fcc lattice constant a = 3.810 Ang. This is NOT the standard tilted-cell method, but the effect is minor, as discussed in the paper.
2- Ionic relaxations are performed with LREAL=A, followed by another round of static calculations with LREAL=F. Hence, some atomic forces might be slightly larger than 10 meV/Ang.