Vacuum potential for carbon nanotubes

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vasplover · #1 Post by **vasplover** » Wed Sep 17, 2008 7:32 pm

I know that in order to calculate vacuum potential of a system, one should turn on LVTOT tag and then get a LOCPOT file as result. I also know that you can use a script like vtotav.f to read the LOCPOT file and find the vacuum potential for surfaces. But I have no idea what I should do to get vacuum potential of carbon nanotube system from LOCPOT file. vtotav.f seems only work for surfaces, not carbon nanotubes with 2-dimention vacuum spaces. Any suggestions on this?
Thank you.

#2 Post by **admin** » Fri Sep 19, 2008 12:43 pm

of course vtotav works for 1D periodc structures as well.

vasplover · #3 Post by **vasplover** » Fri Sep 19, 2008 1:28 pm

Thanks. Then, how do I answer the question'Which direction to keep? (1-3 --- 1=X,2=Y,3=Z)'? Suppose the periodic condition is applied in z direction.

#4 Post by **admin** » Mon Sep 22, 2008 11:07 am

then either give 1 or 2, one of the 2 directions perpendicular to the nanotube.