[Wien] [Wien2k Users] nnn too small

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 ?crit : Dear Wien2k users, I

[Wien] [Wien2k Users] nnn too small

To: A Mailing list for WIEN2k users Subject: Re: [Wien] [Wien2k Users] nnn too small 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

[Wien] [Wien2k Users] nnn too small

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.

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

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

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

I suggest that you use a Xcrygen (or atoms) to view your structure -- almost certainly the atoms are not where you think they are, and you have some input error. 2010/4/7 Ghosh SUDDHASATTWA ssghosh at igcar.gov.in: Dear Wien2k Users, After searching through the FAQ and the mailing list , I