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-boun...@zeus.theochem.tuwien.ac.at <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Seyyed Amir Abbas Emami <a.a.em...@birjand.ac.ir> Enviado: viernes, 24 de julio de 2015 11:55 p. m. Para: wien@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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