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Nanoparticle-Calculation

Posted: Fri Nov 16, 2007 12:31 am
by vaspman
Hello!
I want to use VASP for Nanoparticle simulation.
Can any one guide me how to start from the begining and what care should be taken during the calculations. I want to do calculations for TiO2 Nanoparticles to study its electrical properties. I know the bulk TiO2 has Rutile structue and i want to consider Rutile only.
I will be very thankful if you somebody gives me some useful tips and suggestions.
Thank you.

Nanoparticle-Calculation

Posted: Fri Nov 16, 2007 2:40 pm
by admin
please set up the nanoparticle like a cluster (Gamma-only kpoint, small SIGMA, Gaussian BZ integration)

Nanoparticle-Calculation

Posted: Fri Nov 16, 2007 2:53 pm
by vaspman
Thank you very much. But shold I increase K-points for DOS calculations as we do for other materials.

Nanoparticle-Calculation

Posted: Wed Nov 21, 2007 11:12 am
by admin
please define more clearly what 'nanoparticle' means in your case.
Small clusters have no 'band' dispersion and show discrete spectra (not a broadened DOS) therefore.