Dear Ladies and Gentlemen,
I'm currently trying to perform a calculation with Wien2K v11 for the two
systems BaFe2P2 and LaFePO. I have problems with Ghostbands and large
QTL-Values in both of them. The calculation converges fine, but as soon as
I calculate partial charges (lapw2 -qtl), which I ne
Thanks for the suggestion and sorry for my late reply. I did some testing
and had to reduce the sphere of Ba in 0.05 steps, otherwise it wouldn't
converge. The history:
Ba RMT: 2.6
QTL-B VALUE .EQ. 91.94070 in Band of energy 2.49025 ATOM=1 L= 1
Ba RMT: 2.5
QTL-B VALUE .EQ. 80.66238 i
ation?
best regards,
Steffen Backes
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(split, Int1, Int2)
-1,0.004,20 (EMIN,DE,EMAX in eV)
ABS (type of spectrum)
1.6(S)
0.3(gamma0)
End of MgO.inxs -
best regards,
Steffen Backes
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