Dear P, Is everything else the same in your input file (did you just change the unit cell size and number of atoms) ? in that case, you wont have a one to one comparison. or is your kpoint sampling equivalent ? expansion of wavefunctions/density (ecut parameters) etc ? especially with not-tightly-converged values for these parameters you are bound to get some differences between these two calculations. cheers, emine kucukbenli, phd student, sissa, italy
Quoting pari shok <parishok at gmail.com>: > Dear Paolo, > DOS of 72-atom SiC shows a shift of energy with respect to 8-atom > SiC.The bandgap of 8-atoms is around 10-12 eV, but that of 72-atom is > around 5-7 eV. > Would you please help me to understand this shift. > Thanks again. > P Shok > UMD > On Apr 1, 2011, at 21:36 , pari shok wrote: > >> * The DOS of 72-atom SiC (supercell) shows a shift of energy. > * > a shift with respect to what? > --- > Paolo Giannozzi, Dept of Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > ---------------------------------------------------------------- SISSA Webmail https://webmail.sissa.it/ Powered by Horde http://www.horde.org/
