This is certainly interesting.
For a molecule an alternative is to remove one electron and then use
E-tot(N) - E_tot(N-1) as binding energy. However, in this case due to
the charged cells, I'd expect quite some dependency on the cell size and
some correction might be necessary.
Your findings
Good morning -
Maybe I can give a little help.
I never tried a core-electron binding energy. Long ago, with the old
Univ. Florida
APW (NOT LAPW!) code, Asok Ray, Joe Worth, and I did try the Slater
transition state
for optical transitions in rare gas crystals. We implemented it in a
perio
Dear Wien2k mailing list,
I'm trying to calculate core electron binding energies using the
Slaters transition state approach (half electron removed from the core
compensated by the background charge) in an organic molecule.
As part of the usual convergence checking I did four calculations with
di
Maybe.
You can always check the output of x nn(case.outputnn), where the
distances between atoms are listed. Compare it with literature values.
PS: First of all you should make the structure without replacing an
impurity. This structure can be compared with experimental distances,
and
4 matches
Mail list logo
