On Mar 31, 2010, at 10:37 , Maxim Ivanov wrote: > First of all energy gap is too small > this is a well known problem of DFT > Moreover I have not find defect level in 14, 42, 168 atoms > supercells with oxygen vacancy in the center of the cell. > oxides are notoriously nasty stuff, in which sometimes you don't get things right > Ta has 3 d electrons and is described by ultrasoft pseudopotential. > I took it from pwscf.org. It might be problem in the potential. > why should the problem be in the pseudopotential? any evidence, or any other calculations to compare with?
P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
