On Nov 23, 2012, at 22:22 , Amin Torabi wrote: > using nqx1=nqx2=nqx3=1, I found the bandgap to be 3.66 eV, which > is comparable > to others (PRL 102, 226401 (2009); however, by using nqx1=nqx2=3 > and nqx3=2, > the bandgap is reduced to 3.24ev. > > Does denser auxiliary mesh not mean an improved calculation?
it should, but "improved calculations" doesn't always translate into "improved agreement with experiments" P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
