[Wien] Which kind of k-points should be set to have the same number for structural optimization

[Yifan Ding]

By doing structural optimization ([4] VARY B/A RATIO with CONSTANT VOLUME and C/A (orthorh lattice)), I found that when 11 different structures were set (vary B/A ratio: -5%,-4%,-3%,-2%,-1%, 0, 1%, 2%, 3%, 4%, 5%), the same number of total k-points in full BZ caused different the number of k-points in the IBZ and the multiplication of the three integers at the first line of case.klist.


For example, in my work,
if the change of B/A equals 0, 300 k-points in full BZ produce 6*6*7 k-points and 72 k-points in the IBZ; 
if the change of B/A equals 1%, 300 k-points n full BZ produce 6*6*8 k-points and 72 k-points in the IBZ; 
if the change of B/A equals 4%, 300 k-points n full BZ produce 6*5*8 k-points and 60 k-points in the IBZ; 


The number of k-points should be kept consistent in order to compare the energy of the structure of different B/A ratio change. My question is, Which parameter should be guaranteed to be the same ? (1) the total number of total k-points in full BZ; (2) the number of k-points in the IBZ; (3) the multiplication of the three integers at the first line of case.klist.


Thanks in advance! Any comments will be much appreciated.
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