Dear All,
I want to use atat to compare the different randomness situations of atomic distribution in binary crystals (such as when atoms of the same kind are close to each other, or when they want to be close to other types of atoms). compare them, and obtain the best atomic distribution in the crystal (only generate the corresponding structural file POSCAR), and provide the corresponding randomness values
Therefore, this process is mostly mathematical calculations (only calculating atomic coordinates)
I plan to use Warren Crowley chemical short program parameters to define the numerical value of randomness. Is this equation reasonable, or can we choose another better definition method?
My specific implementation plan is to first calculate the distribution range of randomness, then select a few values, and obtain the corresponding atomic arrangement (postcar). Then, with the help of VASP, calculate the crystal energy in different situations under the same conditions in other files, and finally select the most stable situation
May I ask how to implement it
Thanks 