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
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