Dear All,
I am performing calculations on slabs of the material LiFePO4 using GGA+U in
the latest Wien2k release.
To perform min_lapw internal parameter optimisation I reduce the RMT's and
use R=1.06 for Phosphorus. This results in a need to reduce the default for
energy separation of core
The below -12.2 comes from what you have at the bottom of case.in1,
so this should not be an issue.
I'm not sure about your low lying states, normally a WARNING is just
that. However, I do wonder why you reduced the P so much and not the O
instead. You may also be going a bit too far with this,
As mentioned by L.Marks, the choice of RMTs might be non-trivial and I also
doubt that
P with 1.06 bohr ?? is a good choice, but smaller O, bigger P might be better.
Somehow ? you got the P-2s states into your in1 file. It is usually that the
energies
from lstart are 1-2 Ry lower than what you
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