[Pw_forum] Generating pseudo potential
Vo, Trinh (388C)
Trinh.Vo at jpl.nasa.gov
Tue Aug 31 20:38:13 CEST 2010
Thanks a lot. Attached is my input file. The log derivative plot is still
terrible. :-), so I still need to try different rcut values (and also the
rlderiv). Following Stefano's advise, I think I should add semicore states.
On 8/31/10 12:25 AM, "Lorenzo Paulatto" <Lorenzo.Paulatto at impmc.upmc.fr>
> On Tue, 31 Aug 2010 00:23:57 +0200, Vo, Trinh (388C)
<Trinh.Vo at jpl.nasa.gov>
> The calculation is still finished, but I am not sure this warning
> something would not be correct in the calculation results.
> trinh, do not worry about those warning (as long as the
> 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
> 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
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
> note of the change!):
phd student @ SISSA & DEMOCRITOS (Trieste)
> 040 3787 511
Pw_forum at pwscf.org
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