[Wien] Fw: NN error during initialization

[Fecher, Gerhard]

correct your structure file
it seemsto be wrong
you have at least 2 atoms at the same position



Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Lawal Mohammed [mohammedlawal08 at yahoo.com]
Gesendet: Sonntag, 22. März 2015 11:08
An: A. Mailing List for WIEN2k Users
Betreff: [Wien] Fw: NN error during initialization

Dear All,
I am forwarding this message on behalf of my colleague, who tried without success to get his question answered.
Thank you.

Kind regards
Lawal Mohammed


On Thursday, March 19, 2015 6:24 PM, Auwalu Musa <auwalu_musa at yahoo.co.uk> wrote:




On Monday, 16 March 2015, 15:18, Auwalu Musa <auwalu_musa at yahoo.co.uk> wrote:


Dear Developers and Users

I am a new user of the wien2k, I have got an error when I try to run x nn.
My aim is to calculate the optical properties of oligoacene starting from benzene. Following the instruction in the UG. I construct the struct file, set RMT for Carbon and Hydrogen (1.0 and 0.6). Then I got this error

specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about
  1.d-5, 20)]
 DSTMAX:   20.2753710000000
 iix,iiy,iiz           2           2           3   28.1947260000000
   36.5322000000000        39.8770170000000

   ERROR !!!!!!!!!!!!!!!
 RMT(  1)=1.00000 AND RMT(  4)=1.00000
 SUMS TO 2.00000 GT NNN-DIST= 0.00000
FATAL ERROR, Atoms   1 and   4 sit at identical positions
NN-ERROR: identical positions

Please I need your help. Thank you.

Musa