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: wien@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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