Trying to calculate the band structure of nanotubes

[lyon0100]

Hi, I’m trying to use VASP to study the band structure of nanotubes. Having read a good part of the manual, I want to make sure that I’m doing it correctly.

First, I have to relax the atoms from an initial guess. I’m using this INCAR file:

SYSTEM = Carbon Nanotube 5,5
ENCUT = 500
ISMEAR = 0
SIGMA = 0.1
NSW = 200
IBRION = 2
ISIF = 2
PREC = Accurate
LREAL = Auto
EMIN = 10.0
EMAX = -10.0
LREAL = Auto

And a KPOINTS file that looks like this:

Monkhorst Pack
0
Monkhorst Pack
1 1 30
0 0 0

Then I change the INCAR file and run it again with NSW=0, IBRION=-1.

Then I run it again with ICHARG=11 with a new KPOINTS file:

K-points along high symmetry lines
10
Line-mode
Cartesian
0 0 0
0 0 2.46236

Should I delete files between runs? Any suggestions? Thanks,
Peter

[admin]

as you start from CHGCAR (and have relaxed the structure in the scf run) plese don't forget to start from CONTCAR (as the new POSCAR)

[lyon0100]

Thank you for the suggestion. I'm switching from FIREBALL to VASP and I didn't understand where the relaxed positions were. I'm following this procedure that I wrote above, but my DOS and Band Structure are way off. Any suggestions where my error could be?
<span class='smallblacktext'>[ Edited Tue Nov 10 2009, 04:40AM ]</span>