[Wien] cohesive-energy

[Seyyed Amir Abbas Emami]

​Dear users.

I am trying to calculate cohesive energy. As it is mentioned in FAQ, we must create FCC supercell and also use identical RKmax and RMT. Now i have two question?

1- Can i choose Cubic (P) supercell instead of FCC. In other words, is there any reason for that choosing?
2- what is the good or best value for RKmax or RMT. (actually i automatically chose RMT for one element equal to 2.5 and consequently RKmax also 2.5. Is this value valid?)


Thank you in advance.

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