[Wien] [Wien2k Users] nnn too small

[Antoine V]

A message such as "NN-DIST=0.59" indicates most probably that you have 
an error in either unit cell parameters or atomic positions. Besides, 
0.59 bohr is an unrealistic bond length (by far, except if your research 
topic is fusion physics..)


Ghosh SUDDHASATTWA a écrit :
>
> 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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