[Wien] Modeling of Ag5Pb2O6

[David Holec]

Hi Toni,

you need non-zero RMTs (probably somewhere around 2). Please consult the 
userguide for explanation.

David

Ivas Toni wrote:
> 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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