[Wien] Carbon Nanotubes in Wien2k

[Markus Kaukonen]

Hei,

You can use ASE package to make nanotubes  (no capping, however).
https://wiki.fysik.dtu.dk/ase/
It can also write Wien2K struct files.
I have no idea how well it gets the symmetries.

terveisin, Markus

ps. I also had hard time with xyz2struct (complained about that in my
previous email...)


2010/6/4 Steven Pedrosa <smp8217 at gmail.com>:
> 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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>



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