[Wien] Fw: NN error during initialization

[Lawal Mohammed]

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 errorspecify 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   

    

   
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