Dear Alexander, Unfortunately, I can't find your attached figure. Anyway, I'd like to make a comment. First, my question is: What did you compare? The total energies of diamond and graphite? If so, in my guess this procedure is wrong: you have to compare the formation energy of both compounds. For the diamond, the formation energy, E_for, would be:
E_for = E_tot(diamond) - 2*E_tot(single C atom, isolated) In the above expression, I'm assuming that for the diamond calculation you used a 2-atom unitary cell. Again, FOR ME make sense only the comparison between the formation energies. If you did this, disregard my comment (but in you e-mail you mentioned "energy difference".) Cheers, Adriano ---------------------------------------- Adriano de Souza Martins Professor Adjunto III Departamento de F?sica - ICEx Polo Universit?rio de Volta Redonda Universidade Federal Fluminense - Brazil ---------------------------------------- ---------------------------------------------------------------- This message was sent using IMP, the Internet Messaging Program.
