[Wien] leaking core charge and ‘.lcore’

[Elias Assmann]

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/>