Hi, everybody: I would like to calculate the formation energy for a single vacancy in bcc-iron (64-atoms supercell). The more obvious way (at least it is what I think) is to use the following equation:
Ef=Et(64)-Et(63)-Et(1), where Et(1) is the total energy of the 1-atom unit cell.
Is it OK? Is it completely wrong?
Roberto Veiga
PhD student
INSA-Lyon
