1) Should I always run -sp calculation for atomization energy? I read
for O2, N2 etc it is necessary but for other elements like Mg, Ba, Ge or
Si) I am not sure.
You should run spin-polarized, if it is necessary. This is for
free atoms: open shell atoms (Li-yes, Be-no;B-yes,.)
You have to distinguish between an
atomization energyanda formation energy (from stable elementary
forms).
For example for MgO you need to calculate the free atoms Mg and O
(spinpolarized) for the atomization energy, as described by you.
For the formation energy, you would
Dear Sir
I want to run scf for oxygen molecule.
I found a contradiction in the literature about the structure of Oxygen so I am
asking here for any comment.
In many of the paper published using Wien2k, authors used O2 in 15Ang cubic box
(results are matching with the experimental values in
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