[Wien] Small and large unit cells

[Saeid Jalali]

    In order to select a good number of k-points, one would  inspect the convergences of some parameters, e.g. total energy, charge and  etcetera, with respect to the number of k-points.
  
  In order to keep the accuracy for a unit cell calculation and its respective  supercell calculation, one would keep the density of number of k-points generated  in the first Brillouin zone (1BZ) of the unit cell for the 1BZ of the supercell.  The supercell is larger than the unit cell. The 1Bz of the supercell is smaller  than the 1BZ of the unit cell. Thus the number of k-points in the supercell has  to be smaller than the number of k-points in the unit cell to keep the same density  of the number of k-points.
  Your,
  S. Jalali.
    
jadhikari at clarku.edu wrote:  Dear Wien users,
Just a quick question- Is there any specific rule distinguishing a small
unit cell requiring larger k-mesh from a large unit cell requiring small
k-mesh?
Thank you.
Subin
Clark
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Sincerely yours,
S. Jalali.
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Saeid Jalali Asadabadi,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
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