Aha. So it was the Ba, which produced ghostbands when making the O
sphere very small.
One could "separate" the Ba and Os by an "charge-criterium (0.995),
which would put only Os-s as semicore.
Probably I would not do it and go with the .core solution. For almost
all properties the differences will be irrelevant.
On 04/04/2014 10:13 AM, Elias Assmann wrote:
Dear Peter,
On 04/04/2014 09:30 AM, Peter Blaha wrote:
I don't know the energy of Os 5s. If it is just a little below -6. Ry,
just lower E-core, if it is at lower energies, .lcore should be fine.
From ‘outputst’ (Os):
4D -19.549263 -19.549263 3.00 3.00 1.0000 T
5S -6.687517 -6.687517 1.00 1.00 0.9941 T
5P* -4.363745 -4.363745 1.00 1.00 0.9824 F
For comparison, there is also a Barium atom (RMT=2.5) in the cell which
has:
4P -12.947176 -12.947176 2.00 2.00 1.0000 T
4D* -6.697509 -6.697509 2.00 2.00 0.9998 T
4D -6.505422 -6.505422 3.00 3.00 0.9998 T
5S -2.471967 -2.471967 1.00 1.00 0.9295 F
So if I do this by changing the separation energy, at least the Ba-4D
state would go into valence as well. Would that be a problem?
The solution with .lcore should be perfectly ok in your case.
.lcore directs the code to use the spherical core-density (also beyond
RMT)
and do a superposition of these densities using dstart (see the dayfile).
.lcore would NOT be ok if Os-O distances become so small, that the Os-5s
band gets a significant band-width due to the interaction with O.
Okay, good to know.
Many thanks,
Elias
--
P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: [email protected] WWW:
http://info.tuwien.ac.at/theochem/
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