Which DFT code did you use to calculate the mixing energies in the reference database in the ICET tutorial?
For example, for the AgPd component (row 3), did you calculate it with the formula E(mixing energy)=[(EAgPD)-((EAg)+(EPd))]/2?
While Etotal was calculated for row 3, were EAg and EPd calculated from rows 1 and 2, respectively?
Thank you in advance for your attention.
DFT is used to compute the total energies, then mixing energy (per site) is computed as
E_mix = (E_AgPd - N_Pd * E_Pd - N_Ag * E_Ag) / (N_Pd + N_Ag)
where E_AgPd is the total energy of the structure of interest which contains N_Ag number of Ag atoms, and E_Ag, E_Pd are the reference energies for the “pure” (100%) Ag and Pd system respectivley.
Thank you for your reply. Can you tell me which DFT code was used in mixing energy calculations?
I dont know for sure, but very likely the data (which is probably 5 years old now atleast) is from VASP.
Thank you for all your interest.