hello everyone,
I want to calculate the formation energy for co doped supercell. I have made supercell of Tio2 and i want to doped it by substituting one V in place of Ti and one N atom in place of O atom. so i don't know how to get formation energy for it using quantum atk. i have gone through the tutorial on formation energy calculation for GaAs. can i follow the same procedure for codoped supercell. because tutorial is given for single atom substitution. or we need to calculate formation energy manually using following formula
E(MN-S/TIO2)FORM = E(DOPED)-E(PURE)-µMn-µS+µTi+µO
