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-boun...@zeus.theochem.tuwien.ac.at
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Lawal Mohammed
[mohammedlawa...@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
wrote:
On Monday, 16 March 2015, 15:18, Auwalu Musa 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: 20.275371000
iix,iiy,iiz 2 2 3 28.194726000
36.5322039.877017000
ERROR !!!
RMT( 1)=1.0 AND RMT( 4)=1.0
SUMS TO 2.0 GT NNN-DIST= 0.0
FATAL ERROR, Atoms 1 and 4 sit at identical positions
NN-ERROR: identical positions
Please I need your help. Thank you.
Musa
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
