<html><body><div style="color:#000; background-color:#fff; font-family:bookman old style, new york, times, serif;font-size:16px"><div dir="ltr" id="yui_3_16_0_1_1426993776245_46252"><span>Dear All,</span></div><div id="yui_3_16_0_1_1426993776245_46429" dir="ltr"><span id="yui_3_16_0_1_1426993776245_46583">I am forwarding this message on behalf of my colleague, who tried without success to get his question answered. </span></div><div id="yui_3_16_0_1_1426993776245_47811" dir="ltr"><span id="yui_3_16_0_1_1426993776245_46583">Thank you.</span></div><div id="yui_3_16_0_1_1426993776245_46275"><div id="yui_3_16_0_1_1426993776245_47657"><br></div><div id="yui_3_16_0_1_1426993776245_47656" dir="ltr">Kind regards <br></div></div><div id="yui_3_16_0_1_1426993776245_46392" class="signature">Lawal Mohammed</div><div id="yui_3_16_0_1_1426993776245_46251" class="qtdSeparateBR"><br><br></div> <div style="display: block;" id="yui_3_16_0_1_1426993776245_46244" class="yahoo_quoted"> <div id="yui_3_16_0_1_1426993776245_46243" style="font-family: bookman old style, new york, times, serif; font-size: 16px;"> <div id="yui_3_16_0_1_1426993776245_46242" style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div id="yui_3_16_0_1_1426993776245_46391" dir="ltr"> <font id="yui_3_16_0_1_1426993776245_46584" size="2" face="Arial"> On Thursday, March 19, 2015 6:24 PM, Auwalu Musa <auwalu_musa@yahoo.co.uk> wrote:<br> </font> </div> <br><br> <div id="yui_3_16_0_1_1426993776245_46241" class="y_msg_container"><div id="yiv9947009329"><div id="yui_3_16_0_1_1426993776245_46240"><div id="yui_3_16_0_1_1426993776245_46239" style="color:#000;background-color:#fff;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px;"><div id="yiv9947009329yui_3_16_0_1_1426760636454_3732"><span></span></div><div id="yiv9947009329yui_3_16_0_1_1426760636454_3731" class="yiv9947009329qtdSeparateBR"><br><br></div> <div style="display:block;" id="yiv9947009329yui_3_16_0_1_1426760636454_3581" class="yiv9947009329yahoo_quoted"> <div id="yiv9947009329yui_3_16_0_1_1426760636454_3580" style="font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px;"> <div id="yiv9947009329yui_3_16_0_1_1426760636454_3579" style="font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;font-size:16px;"> <div id="yiv9947009329yui_3_16_0_1_1426760636454_3730" dir="ltr"> <font id="yiv9947009329yui_3_16_0_1_1426760636454_3729" size="2" face="Arial"> On Monday, 16 March 2015, 15:18, Auwalu Musa <auwalu_musa@yahoo.co.uk> wrote:<br> </font> </div> <br><br> <div id="yiv9947009329yui_3_16_0_1_1426760636454_3578" class="yiv9947009329y_msg_container"><div id="yiv9947009329"><div id="yiv9947009329yui_3_16_0_1_1426760636454_3577"><div id="yiv9947009329yui_3_16_0_1_1426760636454_3576" style="color:#000;background-color:#fff;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:14px;"><div dir="ltr" id="yiv9947009329yui_3_16_0_1_1426489546706_2910">Dear Developers and Users</div><div id="yiv9947009329yui_3_16_0_1_1426489546706_2998" dir="ltr"><br></div><div id="yiv9947009329yui_3_16_0_1_1426489546706_2999" dir="ltr">I am a new user of the wien2k, I have got an error when I try to run x nn.</div><div id="yiv9947009329yui_3_16_0_1_1426489546706_3000" dir="ltr">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</div><pre style="" class="yiv9947009329" id="yiv9947009329yui_3_16_0_1_1426489546706_3102"><b id="yiv9947009329yui_3_16_0_1_1426489546706_3139">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</b><br><br>Please I need your help. Thank you.<br><br>Musa </pre><div id="yiv9947009329yui_3_16_0_1_1426489546706_3107" style="" class="yiv9947009329" dir="ltr"> </div></div></div></div><br><br></div> </div> </div> </div> </div></div></div><br><br></div> </div> </div> </div> </div></body></html>