[Wien] k-points of supercell

[delamora]

The volume of the reciprocal cell is inverse of the unit cell, therefore the number of k points is proportional to the volume... in other words, if the unit cell is increased then the reciprocal cell is reduced and the # of k- points should be reduced proportionally to give the same k-point density, and thus the same calculation "quality".


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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: domingo, 30 de agosto de 2015 10:30 a. m.
Para: wien at zeus.theochem.tuwien.ac.at
Asunto: [Wien] k-points of supercell

Dear users.

I am trying to calculate band structure of A2 B1-x Cx (x=0, 0.25, 0.5, 0.75) compounds.But for compound x=0.25, 0.5, 0.75 supercell was created. Now can i use different k-points for each of compound. I mean for for x=0.25, 0.5 and 0.75 is it possible to use less k -points because they takes more time. In other words,can i compare the results of whole compound with each others while their k-points are different.

thank you.
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