Dear Camps, On 19 June 2013 00:04, I. Camps <[email protected]> wrote: > > My questions: > - Are my inputs ok to do this kind of calculations (i.e. k path, etc.)? > I would suggest that you use a k-path previously published for TiO2 anatase (for example, G-X-R-Z-G-M-A-Z as in Lanmann et al., JPCM 24, 195503 (2012)) to facilitate easy comparison of your calculated band structure with that already published.
Please also keep in mind the folding of the supercell when you set up the calculations. Cheers, Hegde -- Vinay Ishwar Hegde Graduate Student Theoretical Sciences Unit (TSU) Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR) Jakkur, Bangalore 560 064 Email: [email protected] Phone: +91-96639-92336
