[Wien] Carbon Nanotubes in Wien2k

[Tomohiko Tasaka]

Hi,

 

you should try to export CIF format by tubegen, and then use cif2struct.

I believe tubegen is a really good tool for generating nanotube structure.

 

With best regards,

Tomo

 

 

From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of
Steven Pedrosa
Sent: Saturday, June 05, 2010 4:06 AM
To: wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] Carbon Nanotubes in Wien2k

 

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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