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
--
Elias Assmann
Institute of Solid State Physics
Vienna University of Technology
<http://www.ifp.tuwien.ac.at/cms/>
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