To clarify one point, you have to be careful about the meaning of Co"4+".
The "4+" is a formal valence, which is quite well reproduced by the
bond-valence sums (BVS), e.g. do "x nn ; grep Bond *tnn". It is also what
people use when they refer to different atom states as observed by XPS,
EELS etc.
a) I don't think that you will ever get a 3d-occupation which is in
agreement with the "formal" valence (therfore this is called "formal").
This starts even for a very ionic TiO2, where formally the 3d electrons
of Ti4+ should all be empty, but are not in reality.
b) Try to stabilize a
Dear Prof. Peter
Thank you for your kind reply..
The Density matrix for Co up spin is..
0.84607 0.0 0.0 0.0 -0.08661
0.0 0.92206 0.0 0.0 0.0
0.0 0.0 0.59673 0.0 0.0
0.0 0.0 0.0 0.92206
Dear Tran & wien2k users,
After running almost 140 iterations when I
switch the mixing parameter from 0.05 (initial mixing param.) to 0.2, (as
the charge convergence was oscillating within 0.01 for almost 30 odd
iterations), ghost band appears at the same cycle (at
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