[Wien] Modeling of Ag5Pb2O6

[Ivas Toni]

Dear All,
 
I am trying to model band structure of Ag5Pb2O6 with space group P31m(Nr
162). 
But after converting cif file to struct and reading in the w2web
interface and setting a RMT with setrmt,
Pb atoms have RMT=0.0 after which lstart returns an error. By setting
the RMT to small value 0.005 for Pb atoms
lstart succeeded but the created file Ag5Pb2O6.rsp crushes after dstart
due the end-file error. 
 
Is this problem of cif2struct converter or I am doing something wrong?
 
I would appreciate any advice or suggestion.
 
Thank you,
Toni Ivas
Department of Materials
ETH Zurich
 
 
 
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