about cohesive energy

Queries about input and output files, running specific calculations, etc.


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xffan
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about cohesive energy

#1 Post by xffan » Fri May 11, 2007 7:59 am

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.....
Last edited by xffan on Fri May 11, 2007 7:59 am, edited 1 time in total.

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about cohesive energy

#2 Post by admin » Fri May 11, 2007 2:33 pm

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.
Last edited by admin on Fri May 11, 2007 2:33 pm, edited 1 time in total.

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