In data 29 luglio 2009 alle ore 10:35:54, Neel Singh <neelphysics at yahoo.in> ha scritto: > I have calculated Fermi energy and it is coming as 6.108. The band gap > of YVO4 is 3.9 eV experimental and DFT calculates the band gap as nearly > half i..e. it should come as 1.8 eV approx.
This is not necessarily, some specific choice of functional tend to underestimate the gap, but it is not a theorem. I cannot understand what your problem is exactly; I could be more helpful if you provided a complete output file, as I don't have the time nor the resources to reproduce your calculations. best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/
