[QE-users] Quantum about inconsistent K 111 and gamma sampling

[Shimin ZHANG]

Dear QE community, 

I have a general question about getting consistent result between K 111 and K gamma sampling. 
I have observed this inconsistency in multiple systems, especially the 2D material. 

I wonder if this problem is numerical, or caused by the gamma trick assumption which state that the wave function at gamma point has to be real? If this problem is not numerical, does that mean the atomic structure constructed somehow break the boundary condition? 

I am looking forward to hear more insight about it. 

Best,
Shimin 
______________
PhD candidate, 
Department of Materials science and Engineering, 
University of Wisconsin, Madison