[Wien] leaking core charge and ‘.lcore’

[Elias Assmann]

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/>