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about cohesive energy

Posted: Fri May 11, 2007 7:59 am
by xffan
the cohesive energy is define:
-E_coh = [E_bulk-N*E_atom]/N
E_bulk for the free energy TOTEN , right?
E_atom for the single atom corrective value that means the value represent the free energy TOTEN of the single atom in vacuum, right?
whether does the E_atom is included POTCAR or the valule E_atom should be calculated by us or is E-atom of the atoms considered as zero?
for all transition metals atom, we usually just calculate the non-spin state. So we need to consider the correlated value Ec of the non-spin state and spin ground state.
for US-PP, the correlated value Ec is given in vasp guide.
for PAW, whether the the correlated value Ec need be calculated by ourself?
if E-atom is zero (E-atom =0)is an accurated consideration,
the cohesive energy E_coh of the transition metals atom is
-E_coh = [E_bulk+N*Ec]/N

for other atoms, -E_coh = E_bulk/N

any advice will be expected.....

about cohesive energy

Posted: Fri May 11, 2007 2:33 pm
by admin
in principle, to get really accurate results, the total energies of the free atoms have to be calculated. However, the numbers in the table can be taken as well for the US-PPs.