[Wien] the value of the band gap

[Hong Jiang]

Hi there,

The master output file, case.scf, does have the band gap for insulating 
system in each SCF cycle, so the last one you get by, for example,

   grep ':GAP' case.scf

is the band gap you will need. But be careful that if the k-mesh used in 
SCF does not contain the k-vector(s) at which a real gap occurs, the 
band gap you get from case.scf will be actually larger than the real 
one. It happens very often that the SCF calculation uses a shifted 
k-mesh, that is, the Gamma point (k=(0,0,0)) is not included, then it 
will certain miss the gap at the Gamma point. It is probably a good 
practice to get the band gap from a DOS calculation with a fine and 
non-shifted k-mesh. In that case, you can get the gap from case.scf2(up) 
after the DOS calculation.

   Hong


On 02/01/2012 01:34 PM, sufyan wrote:
> Dears developers and users,
> May i  kindly ask : does Wien2k give the  value of the band gap 
> as numerical result in the output files or no?
> Thank you for helps.
>        Sincerely,
>    sufyan Naji
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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