[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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