[Wien] [Wien2k Users] nnn too small

[Ghosh SUDDHASATTWA]

Dear Wien2k users, 

I was working on a 2x2x2 supercell with the original space group of
P6/mmm_191. During the nn initialization, there wasn't any message like 

NN ENDS 

But 

Nnn too small 

I had chosen RMT of 2.50. So I reduced it to 2.2. Still I got that message
during the initialization. The question is that I cannot reduce beyond a
certain limit as lstart would complain of leakage. 

 

So how do we stop this message. 

The lapw1.error says 

Overlapping spheres 

NN-DIST=0.59..

Nnn too small 

 

Any suggestions would be of great help. 

 

Suddhasattwa 

 

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