[QE-users] convergence criterion?

Matthew Marcus mamarcus at lbl.gov
Tue Jan 14 21:37:59 CET 2020


I've often heard it said that 1meV/atom is a good criterion for convergence tests to set ecutwfc, ecutrho and K-point sampling.  I wonder if that makes
sense in if the structure has very light and heavy atoms.  One I'm working on now contains Ca, Si, O and H.  Since each H contributes only one electron, should
it count equally in the tally of 104 atoms?  Should the criterion be a certain energy/total electron?  Energy/valence electron (defined in the pseudo)?
-- 
Sincerely,
     Matthew Marcus


More information about the users mailing list