I would definitely relax the coordinates. They might have been obtained
with different pseudopotentials, exchange-correlation functionals, basis
sets, or just be input coordinates for calculations prior to relaxation.
Marcos
> Hello Dear users
> We can see recent e-mails relate to Carbon Nanotu
Hello Dear users
We can see recent e-mails relate to Carbon Nanotubes coordinates, for example
some one mentiond
http://www.ccl.net/cca/data/fullerenes/index.shtml
where we can see coordinates realted to Carbon.
Should we realx these coordinates bcos some time I downlad cordinates from
d
Dear Roberto,Li and Mohammad,
Thanks for your reply and suggestions.I have found coordinates for (10,10)
tube from Nanotube modeller(latest version).Thanks again.
Sincerrly
kuganathan
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Kuganathan
You can definitely program the coordinates for any capped tubes. The
program is divided into two parts: one for the unit cell of a tube body and
the other for the caps suitable for the tube. You then combine both parts.
Here are two good references for your program:
1. 'Physical P
Dear Navaratnarajah:
here you have capped (5,5) and (10,0) nanotubes. I hope it be useful for
you.
Regards,
Roberto
2006/7/13, navaratnarajah kuganathan <[EMAIL PROTECTED]>:
Dear Siesta users,
I am performing calcualtions on carbon nanotubes.Could you please suggest
any method for generatin
Dear Kuganathan,
I don't know whether there is any program for creating capped nanotubes
with specific chiralities or not. However, since the diameter of Fullerene
C240 and diameter of (10,10) carbon nanotube are almost the same,
you can use half of fullerene C240 as a cap for (10,10) carbon nano
Dear Siesta users,
I am performing calcualtions on carbon nanotubes.Could you please suggest any
method for generating coordinates for capped nanotubes for (10,10) tube or any
tubes.Awaiting to hear from you.
Sincerely
Kuganathan
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