[Pw_forum] Not getting right Band structure

[Lorenzo Paulatto]

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

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Lorenzo Paulatto
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