I can recommend this program warmly.
But I have a further question: how does the tube axis direction affect
the functioning of the ProcessorY -setting in parallel Siesta? Or does it?
Kind regards,
Toma Susi
Roberto Veiga wrote:
Dear Michael:
about generating coordinates of carbon nanotubes, maybe you like to
see my Internet-based applet
(http://k.1asphost.com/tubeasp/tubeasp.asp). It generates both XYZ
coordinates and a sample SIESTA input for carbon nanotubes of any
chirality and number of unit cells, and also radially deformed.
Regards,
Roberto Veiga
2006/6/26, Michael Shin <[EMAIL PROTECTED]
<mailto:[EMAIL PROTECTED]>>:
Thank you much */navaratnarajah kuganathan /*
I solved that problem now, but I observed one thing that how can
we find the width of the Gaussian broadening for Nanotubes bcos
wen I chnage Gaussian broadening (0.02 to 0.20 eV) the DOS shape
is totally chnaged, specially the DOS at fermi level.
Any Would you like to let me know how can we choose this parameter
for Metl, Insulator, or Super conductor.
Thnx
*/navaratnarajah kuganathan <[EMAIL PROTECTED]
<mailto:[EMAIL PROTECTED]>>/* wrote:
Dear Michael,
I recomend to use two programmes for generating coordinates
for carbon nanotubes.They are tube gen and wrapping.These can
be downloaded from onlone.Addresses are
http://turin.nss.udel.edu/research/tubegenonline.html
and
www.photon.t.u-tokyo.ac.jp/~maruyama/wrapping3/wrapping.html
<http://www.photon.t.u-tokyo.ac.jp/%7Emaruyama/wrapping3/wrapping.html>
once you have the xyz or pdb files for nanotube you can
visualise the structure of nanotubes in Crystal maker or
Chemcraft.Using Chemcraft you can add atoms or chains.
regards
Kugan
*/Michael Shin <[EMAIL PROTECTED]
<mailto:[EMAIL PROTECTED]>>/* wrote:
Hello Users
I read many artcicle about tranition metal(TM) or other
element filled Nanotubes i.e [EMAIL PROTECTED] <mailto:[EMAIL
PROTECTED]>.
I know there are some softwares which can generate the
atomic cordinates of Nanotube.
I dont know how we can find the atmic cordinates for Fe
filled Nanotubes, bcos Fe may be in BCC,FCC,Nanowires or
in Atomic form.
Is there any one who can help me in finding the cordinates
of Fe or any other TM filled Nanotubes.
I will be very thnkful for your help.
Thnx
Mich.
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