Vacuum potential for carbon nanotubes
Posted: 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.
Thank you.