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<p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"Arial","sans-serif";
color:#1F497D'>Hi,<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"Arial","sans-serif";
color:#1F497D'><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"Arial","sans-serif";
color:#1F497D'>you should try to export CIF format by tubegen, and then use
cif2struct.<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"Arial","sans-serif";
color:#1F497D'>I believe tubegen is a really good tool for generating nanotube
structure.<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"Arial","sans-serif";
color:#1F497D'><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"Arial","sans-serif";
color:#1F497D'>With best regards,<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"Arial","sans-serif";
color:#1F497D'>Tomo<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"Arial","sans-serif";
color:#1F497D'><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"Arial","sans-serif";
color:#1F497D'><o:p> </o:p></span></p>
<div style='border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0mm 0mm 0mm'>
<p class=MsoNormal><b><span lang=EN-US style='font-size:10.0pt;font-family:
"Tahoma","sans-serif"'>From:</span></b><span lang=EN-US style='font-size:10.0pt;
font-family:"Tahoma","sans-serif"'> wien-bounces@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces@zeus.theochem.tuwien.ac.at] <b>On Behalf Of </b>Steven
Pedrosa<br>
<b>Sent:</b> Saturday, June 05, 2010 4:06 AM<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Subject:</b> [Wien] Carbon Nanotubes in Wien2k<o:p></o:p></span></p>
</div>
<p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US>Hello users,<o:p></o:p></span></p>
<div>
<p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p>
</div>
<div>
<p class=MsoNormal><span lang=EN-US>Has anyone attempted to use Wien2k to
simulate carbon nanotube structures? Some searches from the mailing list
yielded little results. I have been having some problems
generating compatible structures when using tubegen <a
href="http://turin.nss.udel.edu/research/tubegenonline.html">http://turin.nss.udel.edu/research/tubegenonline.html</a>.
It claims to have an output to a WIEN 2k struct file however the file
listed below does not parse properly. I also attempted to have the
program output to a .xyz file and use the xyz2struct utility with little
success. The best I have been able to to is combine the two files using
the lattice parameters from the struct output with the positions in the xyz
file output then running it through the xyz2struct utility. However when
I do this and view the structure with Xcrysden it looks entirely wrong.
If anyone has any experience with creating carbon
nanotubes compatible with Wien2k I would appreciate any
tips or insight or if someone knows of a working program that
generates compatible files I would also appreciate it.<o:p></o:p></span></p>
</div>
<div>
<p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p>
</div>
<div>
<p class=MsoNormal><span lang=EN-US>Thank you<o:p></o:p></span></p>
</div>
<div>
<p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p>
</div>
<div>
<p class=MsoNormal><span lang=EN-US>Steven Pedrosa<o:p></o:p></span></p>
</div>
<div>
<p class=MsoNormal><span lang=EN-US>University of Central Florida<o:p></o:p></span></p>
</div>
<div>
<p class=MsoNormal><span lang=EN-US><a href="mailto:spedrosa@knights.ucf.edu">spedrosa@knights.ucf.edu</a><o:p></o:p></span></p>
</div>
<div>
<p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p>
</div>
<div><pre style='word-wrap: break-word;white-space:pre-wrap'><span lang=EN-US><o:p> </o:p></span></pre><pre><span
lang=EN-US>(10,0) Nanotube -- TubeGen 3.3, J T Frey, University of Delaware<o:p></o:p></span></pre><pre><span
lang=EN-US>H LATTICE,NONEQUIV. ATOMS: 1<o:p></o:p></span></pre><pre><span
lang=EN-US>MODE OF CALC=RELA<o:p></o:p></span></pre><pre><span lang=EN-US> 18.197562 18.197562 8.064196 90.000000 90.000000120.000000<o:p></o:p></span></pre><pre><span
lang=EN-US>ATOM= -1: X=0.90803713 Y=0.50000000 Z=0.33299053<o:p></o:p></span></pre><pre><span
lang=EN-US> MULT=40 ISPLIT= 8<o:p></o:p></span></pre><pre><span
lang=EN-US> -1: X=0.90803713 Y=0.50000000 Z=0.00000000<o:p></o:p></span></pre><pre><span
lang=EN-US> -1: X=0.96086470 Y=0.64559666 Z=0.83299053<o:p></o:p></span></pre><pre><span
lang=EN-US> -1: X=0.96086470 Y=0.64559666 Z=0.50000000<o:p></o:p></span></pre><pre><span
lang=EN-US> -1: X=0.96857963 Y=0.77694131 Z=0.33299053<o:p></o:p></span></pre><pre><span
lang=EN-US> -1: X=0.96857963 Y=0.77694131 Z=0.00000000<o:p></o:p></span></pre><pre><span
lang=EN-US> -1: X=0.93042671 Y=0.88117701 Z=0.83299053<o:p></o:p></span></pre><pre><span
lang=EN-US> -1: X=0.93042671 Y=0.88117701 Z=0.50000000<o:p></o:p></span></pre><pre><span
lang=EN-US> -1: X=0.85014063 Y=0.94810045 Z=0.33299053<o:p></o:p></span></pre><pre><span
lang=EN-US> -1: X=0.85014063 Y=0.94810045 Z=0.00000000<o:p></o:p></span></pre><pre><span
lang=EN-US> -1: X=0.73558035 Y=0.97116070 Z=0.83299053<o:p></o:p></span></pre><pre><span
lang=EN-US> -1: X=0.73558035 Y=0.97116070 Z=0.50000000<o:p></o:p></span></pre><pre><span
lang=EN-US> -1: X=0.59795982 Y=0.94810045 Z=0.33299053<o:p></o:p></span></pre><pre><span
lang=EN-US> -1: X=0.59795982 Y=0.94810045 Z=0.00000000<o:p></o:p></span></pre><pre><span
lang=EN-US> -1: X=0.45075030 Y=0.88117701 Z=0.83299053<o:p></o:p></span></pre><pre><span
lang=EN-US> -1: X=0.45075030 Y=0.88117701 Z=0.50000000<o:p></o:p></span></pre><pre><span
lang=EN-US> -1: X=0.30836168 Y=0.77694131 Z=0.33299053<o:p></o:p></span></pre><pre><span
lang=EN-US> -1: X=0.30836168 Y=0.77694131 Z=0.00000000<o:p></o:p></span></pre><pre><span
lang=EN-US> -1: X=0.18473196 Y=0.64559666 Z=0.83299053<o:p></o:p></span></pre><pre><span
lang=EN-US> -1: X=0.18473196 Y=0.64559666 Z=0.50000000<o:p></o:p></span></pre><pre><span
lang=EN-US> -1: X=0.09196287 Y=0.50000000 Z=0.33299053<o:p></o:p></span></pre><pre><span
lang=EN-US> -1: X=0.09196287 Y=0.50000000 Z=0.00000000<o:p></o:p></span></pre><pre><span
lang=EN-US> -1: X=0.03913530 Y=0.35440334 Z=0.83299053<o:p></o:p></span></pre><pre><span
lang=EN-US> -1: X=0.03913530 Y=0.35440334 Z=0.50000000<o:p></o:p></span></pre><pre><span
lang=EN-US> -1: X=0.03142037 Y=0.22305869 Z=0.33299053<o:p></o:p></span></pre><pre><span
lang=EN-US> -1: X=0.03142037 Y=0.22305869 Z=0.00000000<o:p></o:p></span></pre><pre><span
lang=EN-US> -1: X=0.06957329 Y=0.11882299 Z=0.83299053<o:p></o:p></span></pre><pre><span
lang=EN-US> -1: X=0.06957329 Y=0.11882299 Z=0.50000000<o:p></o:p></span></pre><pre><span
lang=EN-US> -1: X=0.14985937 Y=0.05189955 Z=0.33299053<o:p></o:p></span></pre><pre><span
lang=EN-US> -1: X=0.14985937 Y=0.05189955 Z=0.00000000<o:p></o:p></span></pre><pre><span
lang=EN-US> -1: X=0.26441965 Y=0.02883930 Z=0.83299053<o:p></o:p></span></pre><pre><span
lang=EN-US> -1: X=0.26441965 Y=0.02883930 Z=0.50000000<o:p></o:p></span></pre><pre><span
lang=EN-US> -1: X=0.40204018 Y=0.05189955 Z=0.33299053<o:p></o:p></span></pre><pre><span
lang=EN-US> -1: X=0.40204018 Y=0.05189955 Z=0.00000000<o:p></o:p></span></pre><pre><span
lang=EN-US> -1: X=0.54924970 Y=0.11882299 Z=0.83299053<o:p></o:p></span></pre><pre><span
lang=EN-US> -1: X=0.54924970 Y=0.11882299 Z=0.50000000<o:p></o:p></span></pre><pre><span
lang=EN-US> -1: X=0.69163832 Y=0.22305869 Z=0.33299053<o:p></o:p></span></pre><pre><span
lang=EN-US> -1: X=0.69163832 Y=0.22305869 Z=0.00000000<o:p></o:p></span></pre><pre><span
lang=EN-US> -1: X=0.81526804 Y=0.35440334 Z=0.83299053<o:p></o:p></span></pre><pre><span
lang=EN-US> -1: X=0.81526804 Y=0.35440334 Z=0.50000000<o:p></o:p></span></pre><pre><span
lang=EN-US>C NPT= 781 R0=0.00010000 RMT= 1.3000 Z: 6.0<o:p></o:p></span></pre><pre><span
lang=EN-US> 1.0000000 0.0000000 0.0000000<o:p></o:p></span></pre><pre><span
lang=EN-US> 0.0000000 1.0000000 0.0000000<o:p></o:p></span></pre><pre><span
lang=EN-US> 0.0000000 0.0000000 1.0000000<o:p></o:p></span></pre><pre><span
lang=EN-US> 0 SYMMETRY OPERATIONS:<o:p></o:p></span></pre></div>
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