Re: [Wien] Need help to set k-points

2017-02-01 Thread 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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Re: [Wien] Need help to set k-points

2017-02-01 Thread Magdalena Bichler 
The number of k-points depends on your structure. Please have a look at 
the FAQs:

http://susi.theochem.tuwien.ac.at/reg_user/faq/kgen.html


Am 01/02/2017 um 12:09 schrieb GM RAI:

Dear Wien2k User,

How can we select number of k-points for best convergence?

Regards

--
Dr. G. Murtaza



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