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 difference
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 3.001. T
5S -6.687
I am working on a structure containing Osmium. In init, I got a warning
that Os 5s core charge (about 1%) leaked out of the sphere (RMT=2.08 set
by setrmt).
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
Hi,
I am working on a structure containing Osmium. In init, I got a warning
that Os 5s core charge (about 1%) leaked out of the sphere (RMT=2.08 set
by setrmt).
I increased the Os RMT to 2.5 manually, decreasing the RMT of its O
neighbor to 1.3. Then there were no warnings in lstart, but t
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