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 -- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130415/4105cd4c/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: firma 2013.jpg Type: image/jpeg Size: 19579 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20130415/4105cd4c/attachment.jpg
[Pw_forum] k point grid hybrid functionals
"Valentina Dellacà C.R.F. S.C.p.A." Mon, 15 Apr 2013 12:23:23 +0200
- [Pw_forum] k point grid hyb... "Valentina Dellacà C.R.F. S.C.p.A."
- [Pw_forum] k point gri... Lorenzo Paulatto
- [Pw_forum] k point... "Valentina Dellacà C.R.F. S.C.p.A."
- [Pw_forum] k p... Lorenzo Paulatto
- [Pw_forum]... "Valentina Dellacà C.R.F. S.C.p.A."
