On Jan 14, 2009, at 18:30 , Bipul Rakshit wrote: > With this i am getting a band gap of 7.2 eV, while LDA calculations > (by other > authors) shows band gap of 3.36 eV and experimental is 1.1 eV. I have never heard of a case where the LDA band gap is 3 times the experimental one! Paolo --- Paolo Giannozzi, Democritos and University of Udine, Italy