Hi, Jason Thank you very much. You are very nice.
2009/11/12 Jason McAfee <[email protected]>: > Yuhang, > A chemical reaction for your calculation would be the following: > 24 Si -> Si_24 > The binding energy is the energy absorbed by this reaction. > E_binding = SUM( products ) - SUM( reactants ) > = E(Si_24) - 24*E(Si) > This is the total binding energy for your system. > Simply divide by the number of atoms, 24 in your case, to obtain the binding > energy per atom. > You have E(Si_24). It is the Total energy reported by Siesta, -2570.329449 > All you need now is the Total energy of a single Si atom. > So, place a single Si atom in the same simulation cell you are using for the > Si_24 calculation. > Good luck, > Jason > On Thu, Nov 12, 2009 at 2:37 PM, yuhang jing <[email protected]> wrote: >> >> Hi, Siesta Users >> >> I try to calculate the binding energy of bulk silicon. The following >> is the results about the energy. >> siesta: Final energy (eV): >> siesta: Kinetic = 970.814378 >> siesta: Hartree = 182.028830 >> siesta: Ext. field = 0.000000 >> siesta: Exch.-corr. = -779.962976 >> siesta: Ion-electron = -1198.084510 >> siesta: Ion-ion = -1745.125169 >> siesta: Ekinion = 0.000000 >> siesta: Total = -2570.329449 >> >> I am confused. I do not know which one is the binding energy or is >> related to the binding energy. The cell contains 24 atoms. I think the >> binding energy should be about 4.63 eV/atom. However, I can not obtain >> it. Could you help me? >> >> Thanks a lot. >> >> -- >> Yours Sincerely >> Yuhang Jing > > -- Yours Sincerely Yuhang Jing
