[Wien] Need help to set k-points

[Xavier Rocquefelte]

One of the best approach is to do a SCF calculation for a small number 
of k-points and then increase gradually this number.

Then you plot the total energy as a function of the number of k-points 
and you will choose the smallest number giving rise to a good convergency.

Ideally you should do such calculations as soon as you have a new system 
to insure that your k-point mesh is OK.

I should add that the mesh will also depend on the property you are 
looking for.

Regards

Xavier


Le 01/02/2017 à 12:09, GM RAI a écrit :
> Dear Wien2k User,
>
> How can we select number of k-points for best convergence?
>
> Regards
>
> -- 
> Dr. G. Murtaza
>
>
>
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