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
<[email protected]> wrote:
On Monday, 16 March 2015, 15:18, Auwalu Musa <[email protected]>
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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