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 the
calculation crashed after a couple of iterations with QTL-B / “semicore
band-ranges too large” errors. (The errors were about Os.)
So I tried instead to run the calculation with the original RMTs and the
‘.lcore’ file created by init. This way, the SCF converged without any
errors or warnings; ‘lcore’ and ‘dstart -lcore’ were executed at every
step. The band structure looks reasonable as well.
What does this lcore stuff imply for my calculation? Should I consider
the results suspect?
Thanks,
Elias
--
Elias Assmann
Institute of Solid State Physics
Vienna University of Technology
<http://www.ifp.tuwien.ac.at/cms/>
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