[Wien] Carbon Nanotubes in Wien2k

[Steven Pedrosa]

Hello users,

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
http://turin.nss.udel.edu/research/tubegenonline.html.  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.

Thank you

Steven Pedrosa
University of Central Florida
spedrosa at knights.ucf.edu

(10,0) Nanotube -- TubeGen 3.3, J T Frey, University of Delaware
H   LATTICE,NONEQUIV. ATOMS: 1
MODE OF CALC=RELA
 18.197562 18.197562  8.064196 90.000000 90.000000120.000000
ATOM= -1: X=0.90803713 Y=0.50000000 Z=0.33299053
          MULT=40          ISPLIT= 8
      -1: X=0.90803713 Y=0.50000000 Z=0.00000000
      -1: X=0.96086470 Y=0.64559666 Z=0.83299053
      -1: X=0.96086470 Y=0.64559666 Z=0.50000000
      -1: X=0.96857963 Y=0.77694131 Z=0.33299053
      -1: X=0.96857963 Y=0.77694131 Z=0.00000000
      -1: X=0.93042671 Y=0.88117701 Z=0.83299053
      -1: X=0.93042671 Y=0.88117701 Z=0.50000000
      -1: X=0.85014063 Y=0.94810045 Z=0.33299053
      -1: X=0.85014063 Y=0.94810045 Z=0.00000000
      -1: X=0.73558035 Y=0.97116070 Z=0.83299053
      -1: X=0.73558035 Y=0.97116070 Z=0.50000000
      -1: X=0.59795982 Y=0.94810045 Z=0.33299053
      -1: X=0.59795982 Y=0.94810045 Z=0.00000000
      -1: X=0.45075030 Y=0.88117701 Z=0.83299053
      -1: X=0.45075030 Y=0.88117701 Z=0.50000000
      -1: X=0.30836168 Y=0.77694131 Z=0.33299053
      -1: X=0.30836168 Y=0.77694131 Z=0.00000000
      -1: X=0.18473196 Y=0.64559666 Z=0.83299053
      -1: X=0.18473196 Y=0.64559666 Z=0.50000000
      -1: X=0.09196287 Y=0.50000000 Z=0.33299053
      -1: X=0.09196287 Y=0.50000000 Z=0.00000000
      -1: X=0.03913530 Y=0.35440334 Z=0.83299053
      -1: X=0.03913530 Y=0.35440334 Z=0.50000000
      -1: X=0.03142037 Y=0.22305869 Z=0.33299053
      -1: X=0.03142037 Y=0.22305869 Z=0.00000000
      -1: X=0.06957329 Y=0.11882299 Z=0.83299053
      -1: X=0.06957329 Y=0.11882299 Z=0.50000000
      -1: X=0.14985937 Y=0.05189955 Z=0.33299053
      -1: X=0.14985937 Y=0.05189955 Z=0.00000000
      -1: X=0.26441965 Y=0.02883930 Z=0.83299053
      -1: X=0.26441965 Y=0.02883930 Z=0.50000000
      -1: X=0.40204018 Y=0.05189955 Z=0.33299053
      -1: X=0.40204018 Y=0.05189955 Z=0.00000000
      -1: X=0.54924970 Y=0.11882299 Z=0.83299053
      -1: X=0.54924970 Y=0.11882299 Z=0.50000000
      -1: X=0.69163832 Y=0.22305869 Z=0.33299053
      -1: X=0.69163832 Y=0.22305869 Z=0.00000000
      -1: X=0.81526804 Y=0.35440334 Z=0.83299053
      -1: X=0.81526804 Y=0.35440334 Z=0.50000000
C          NPT=  781  R0=0.00010000 RMT=    1.3000   Z:  6.0
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
   0 SYMMETRY OPERATIONS:
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