[Wien] leaking core charge and ‘.lcore’

[Peter Blaha]

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
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Email: blaha at theochem.tuwien.ac.at    WWW: 
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