Hi, this might be embarrassingly simple but I just needed to ask this: could somebody please explain a little more what the difference is between F and E0 in the OSZICAR file?
On a more practical level, say I need to calculate the binding energy of a diatomic molecule AB. Should I use F(AB)-[F(A)+F(B)] or E0(AB)-[E0(A)+E0(B)]?
Thanks in advance.
OSZICAR energy details (not MD)
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protonic
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OSZICAR energy details (not MD)
Last edited by protonic on Mon Apr 30, 2012 3:04 pm, edited 1 time in total.
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kambiz
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OSZICAR energy details (not MD)
F is the total free and E0 is the energy at sigma -> 0.
In my problems, the difference between these values is very small (let s say 0.002 eV).
Cheers
In my problems, the difference between these values is very small (let s say 0.002 eV).
Cheers
Last edited by kambiz on Tue May 01, 2012 3:22 am, edited 1 time in total.