[Q-e-developers] problem with tin pseudopotential

[Paolo Giannozzi]

I vaguely remember that the Bessel test for "hard" pseudopotentials (with
semicore in valence)  was not converging  exactly to eigenvalues from
radial integration. I never managed to figure out why. Not sure it is
relevant here, though.

Paolo

On Thu, Jan 28, 2016 at 5:50 PM, Lorenzo Paulatto <
lorenzo.paulatto at impmc.upmc.fr> wrote:

> On Thursday, January 28, 2016 04:26:28 PM Nicola Marzari wrote:
> > ciao Lorenzo - is it pslibrary 1.0?
> >
> > It seemed fairly soft and very accurate, and without ghosts:
> >
> > http://materialscloud.org/results/Sn_conv_patt.png
> > http://materialscloud.org/bands.html
>
> It is, in fact I'm a bit skeptical: It could be a ghost or a bug in the
> Bessel
> test or something else.
>
> I'm actually starting to think it may be due to noise in the Bessel test,
> or
> something similar. The results of the test seem to match the radial
> calculation when reducing dx or the box size
>
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Université Paris 6
> +33 (0)1 44 275 084 / skype: paulatz
> http://www.impmc.upmc.fr/~paulatto/
> 23-24/4é16 Boîte courrier 115,
> 4 place Jussieu 75252 Paris Cédex 05
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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