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
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vaspman
Nanoparticle-Calculation
Last edited by vaspman on Fri Nov 16, 2007 12:31 am, edited 1 time in total.
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admin
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Nanoparticle-Calculation
please set up the nanoparticle like a cluster (Gamma-only kpoint, small SIGMA, Gaussian BZ integration)
Last edited by admin on Fri Nov 16, 2007 2:40 pm, edited 1 time in total.
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vaspman
Nanoparticle-Calculation
Thank you very much. But shold I increase K-points for DOS calculations as we do for other materials.
Last edited by vaspman on Fri Nov 16, 2007 2:53 pm, edited 1 time in total.
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admin
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Nanoparticle-Calculation
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.
Small clusters have no 'band' dispersion and show discrete spectra (not a broadened DOS) therefore.
Last edited by admin on Wed Nov 21, 2007 11:12 am, edited 1 time in total.