[Wien] Modeling of Ag5Pb2O6
Michael Fischer
dommiguel at gmx.de
Thu May 15 23:48:31 CEST 2008
Hello,
when Setrmt sets the RMT sizes to 0, I would suspect that the atoms
come unrealistically close to each other. Therefore, I think that there
might be an error in your struct-File (this can easily happen when
using cif2struct, but I would always put the blame on the cif-file, not
the cif2struct-routine).
Firstly, check your structure and run nn: What interatomic distances do
you get? Are they realistic?
If this is ok, set the RMT sizes per hand to some reasonable value. As
David wrote already, something around 2 should be all right. If the
structure permits you to do so, make the RMTs even larger, as this will
save computing time.
If everything fails, supply us with your struct-file (and possibly the
cif-file, too).
Greetings
Michael
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