Hello, I want to conduct a set of calculations on carbon nanotubes of different diameters and chiralities to establish:
1. If they are metallic, i.e. conducting, along the nanotube length 2. If they are not metallic, evaluating the band gap Do I need to do an PW 'scf' run followed by a PW 'nscf' run? What smearing/occupancy parameters do I need to set (suggested values welcome) ? I have not spotted a clear output of the calculated band gap anywhere in PW's output files, so how can I calculate the band gap from the data given ? Many thanks in advance, Steve Kirk -- Dr. Steven R. Kirk <Steven.Kirk at htu.se, S.R.Kirk at physics.org> Dept. of Computer Science, TMD http://taconet.webhop.org Univ. of Trollhattan/Uddevalla Ph: +46 520 475318 Fax:+46 520 475399 P.O. Box 957 Trollhattan 461 29 SWEDEN
