[Q-e-developers] erratum in a pseudopotential in Espresso web page

Paolo Giannozzi paolo.giannozzi at uniud.it
Sat Mar 14 16:40:14 CET 2015


Should be fixed now. Rare earths are challenging not only for physics
but also for memory: getting their chemical symbol right is not easy :-)
Thank you for reporting this

Paolo

On Sat, 2015-03-14 at 12:04 +0100, "José C. Conesa" wrote:
> Dear QE developers,
> I have found that the Y.pbe-nsp-van.UPF pseudopotential file accesible
> through QE web page gives as name of the element Yt, not Y - which
> leads to error if one tries to apply DFT+U method since element Yt is
> unknown by set_hubbard_l.f90 and tabd.f90. You should correct that
> mistake in this file.
> Regards,
> -- 
> José C. Conesa
> Instituto de Catálisis y Petroleoquímica, CSIC
> Marie Curie 2, Cantoblanco
> 28049 Madrid, Spain
> Tel. (+34)915854766
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