[Wien] [Wien2k Users] nnn too small: Problem of RMT or structure file

[Ghosh SUDDHASATTWA]

Dear Wien2k Users, 

After searching through the FAQ and the mailing list , I found two
previously posted queries on the message "nnn too small"

http://zeus.theochem.tuwien.ac.at/pipermail/wien/2004-October/003673.html

 

http://zeus.theochem.tuwien.ac.at/pipermail/wien/2004-October/003673.html

 

However, in my case, these problems are unlikely since I am using the latest
version of Wien2k. 

 

My structure data has 4 atoms with one being an f-element and the other Zr.
I had initially chosen RMT=2.50 for both types of atoms. 

Even after continuing the initialization, sgroup correctly gives the total
number of atoms as expected and there are no problems during lstart and x
kgen. 

However, the message "nnn too small" during nn initialization, SCF stops
with an error "overlapping spheres..nnn  too small" 

 

Any suggestions would be great help. 

SG 

 

 

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