[Pw_forum] k point grid hybrid functionals

"Valentina Dellacà C.R.F. S.C.p.A." valentina.dellaca at tirocinanti.crf.it
Mon Apr 15 12:23:23 CEST 2013


Hi,
I am having some doubts concerning nqx1,2,3 and K points grid when using 
hybrid functionals. As I understand, please let me know if I am wrong, 
there is no specific rule in how to choose the q point grid, for a given 
k point grid. The advice is to choose them to be the same, in order to 
avoid convergence issues. My question now is, since I read in hybrid 
functional README, that a shift in the q point grid is not implemented, 
can I pick a shifted k-point grid and a non shifted q point grid? Would 
it be better to pick two unshifted grids?
Thank you
best regards
Valentina
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