>>>> What you are calculating here is the cohesive energy, calculated via lone >>>> C atom which is completely different from it's energy in graphite.
Well, I am just trying to figure out what to do, maybe in wrong ways most of time. Up to now, the best result I obtained for C interstitial in iron was without any BSSE correction. C'est ça. Roberto ________________________________ From: Oleksandr Voznyy <[email protected]> To: [email protected] Sent: Wednesday, January 7, 2009 6:10:47 PM Subject: Re: [SIESTA-L] Still energy differences and BSSE corrections H_n=E(Fe_n+C_1)-E(Fe_n)-E(C_graphite) This is the enthalpy, i.e the energy difference between bulk materials: FeC, Fe and graphite H_n=E(Fe_n+C_1)-E(Fe_n+C_1(ghost))-E(Fe_n(ghost)+C_1) What you are calculating here is the cohesive energy, calculated via lone C atom which is completely different from it's energy in graphite. I guess, in the end you make an error of the order of graphite cohesive energy.
