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".
________________________________ 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: domingo, 30 de agosto de 2015 10:30 a. m. Para: email@example.com 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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