[Wien] k-points of doped material

[delamora]

The reciprocal cell is also "reciprocal" in volume, so you need to reduce the # of k-points accordingly.

But I would start the run with very small quality, that is, # of k-point for the non-doped I would use 100, and then grow it to 1000, etc. that is a quicker way to converge systems. So for a 2x2x2 supercell you could use maybe 25 k-points to start.


________________________________
De: wien-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Seyyed Amir Abbas Emami <a.a.emami at birjand.ac.ir>
Enviado: viernes, 24 de julio de 2015 11:55 p. m.
Para: wien at zeus.theochem.tuwien.ac.at
Asunto: [Wien] k-points of doped material

Dear users

I want to dope in heusler alloy.For this aim i used supercell program but for that doping it was not required to grow cell in any direction and i replace the elements in cell.Now for this job can i reduce the k-points (for non-doping i used 8000 k-points)? If yes how many k-points will be rational? and can i compare the results with the old one?

thanks in advance.
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