[Wien] Band gap calculation

[Gavin Abo]

Use the following information to check whether the Gamma point is 
included in the k-mesh or not.

For how k is defined in case.klist_band, refer to the following link and 
referenced links therein:

http://zeus.theochem.tuwien.ac.at/pipermail/wien/2015-June/022994.html

For how k is defined in case.spaghetti_ene:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05273.html
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00803.html
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-August/009659.html

Or for how k is defined in case.bands.agr:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15258.html

Gamma is a special point and is usually the k-vector (0,0,0) at the 
center of the cell [1,2].

In Bilbao Crystallographic Server, Gamma has the label GM and KVEC [3] 
can be helpful in that it should give what the special k points are for 
each space group.

[1] http://www.iue.tuwien.ac.at/phd/dhar/node18.html
[2] 
https://www.tf.uni-kiel.de/matwis/amat/semi_en/kap_2/backbone/r2_1_5.html
[3] https://www.cryst.ehu.es/cryst/get_kvec.html

On 12/23/2019 5:57 PM, Peeyush kumar kamlesh wrote:
> Hello Gavin Sir and Blaha Sir,
> Thank you so much for the valuable information.
> Yes, I used full convergence tests package for kpt convergence. And i 
> did not use run_kgenhf_lapw for scf calculations in this package. Also 
> there is no feature to run hf calculations. For bandstructure I a 
> using k-mash of (8x8x8) points.
> Also I did not used shifted k-mash. i used the same to calculate 
> bandstructure.
> But I am unable to understand that how can we check whether gamma 
> point is included in k-mesh or not?

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