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

[Peter Blaha]

You should keep the 3 integers constant.

This can be done in   x kgen  /  0 /  NX Ny Nz

Regards

Am 16.01.2021 um 14:47 schrieb 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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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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