[Pw_forum] Generating pseudo potential
Lorenzo.Paulatto at impmc.upmc.fr
Tue Aug 31 09:25:47 CEST 2010
On Tue, 31 Aug 2010 00:23:57 +0200, Vo, Trinh (388C)
<Trinh.Vo at jpl.nasa.gov> wrote:
> The calculation is still finished, but I am not sure this warning means
> something would not be correct in the calculation results.
Dear Vo trinh, do not worry about those warning (as long as the
calculation eventually converges).
> For example, it predicts the Ecut for wfc 4f of 793Ry. I can
> increase rcut for this wfc 4f to make this suggested Ecut value
> decrease, but it will become very soft.
Well, being soft is a good quality for a pseudopotential! Anyway,
suggested values of cutoff are actually suggested: only testing in a
plane-wave calculation can give a real estimate.
As you are not specifying you're choice of rcut I cannot tell if they are
reasonable or not.
> Thank you very much,
post-doc @ IMPMC/UPMC - Université Paris 6
phone: +33 (0)1 44 27 74 89
previously (take note of the change!):
phd student @ SISSA & DEMOCRITOS (Trieste)
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