Dear Michael,
did you check convergence of your mesh cutoff. Especially GGA needs
usually higher ones. (Even with LDA i would not go below 200 Ry)
And if you want to calculate the band structure, I would increase k-points
along z, as your unit cell is very small in z-direction (but not needed
for the actual problem).
However, what do you mean with Ring shaped?
Good luck
Marcel
On Thu, 23 Nov 2006, Michael Shin wrote:
Hello SIESTA users
I am doing some calculations on BN(Boron Nitride) nanotube(5,5) which is
semiconductor. I am using 20 atoms with in GGA.
During the CG relaxation I found that the Nanotube structure is converged to
Ring shaped structure.
Please see the attached outfile of my calculations and I will be very thankful
if some one gives me some instruction to handle this problem.
Thnx
Mic.
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