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
Reducing the greed (what you called mixing parameter) is normally not
appropriate.
---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
Research is to see what everybody else has
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
a) Please, do NOT fiddle around with the sphere sizes (with one
exeption, see below).
b) use setrmt and use the recommended spheres, except for Ba. Reduce
the Ba sphere to 2.2 or even 2.0.
c) A message like that is NOT a problem (at least not in general).
:E0_0003: E( 0)= -0.7300
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