[Pw_forum] LPZ functional in ld1.x

[Paolo Giannozzi]

The logic (or lack of it) of XC names is a little bit tricky and needs to
be revised a bit.

On Fri, Feb 23, 2018 at 6:55 PM, <elchatz at auth.gr> wrote:

>
> I accidentally typed 'LPZ' instead of 'PZ' and the code run.
>
>
>
> Quoting Paolo Giannozzi <p.giannozzi at gmail.com>:
>
> > I don't think there is any such functional (in fact the code is
> > interpreting it as "no exchange" and "PZ=Perdew-Zunger correlation").
> Where
> > did you find the output you report?
> >
> > Paolo
> >
> > On Fri, Feb 23, 2018 at 2:16 PM, <elchatz at auth.gr> wrote:
> >
> >>
> >> Hello all,
> >>
> >> Does anyone know what the LPZ XC functional is?
> >>
> >> --------------------------------------------
> >>        scalar relativistic calculation
> >>
> >>        atomic number is 42.00
> >>        dft =LPZ   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
> >>        Exchange-correlation      = LPZ ( 0  1  0  0 0 0)
> >>        mesh =1229 r(mesh) = 100.71859 a.u. xmin = -7.00 dx = 0.01250
> >>        1 Ry =  13.60569193 eV, c = 137.03599966
> >> -----------------------------------------------
> >>
> >> I can't find it in the functionals.f90 file or in libXC.
> >>
> >> Regards,
> >>
> >>
> >> --
> >> Dr. Eleni Chatzikyriakou
> >> Computational Physics lab
> >> Aristotle University of Thessaloniki
> >> elchatz at auth.gr - tel:+30 2310 998109
> >>
> >> _______________________________________________
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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
>
>
>
> --
> Dr. Eleni Chatzikyriakou
> Computational Physics lab
> Aristotle University of Thessaloniki
> elchatz at auth.gr - tel:+30 2310 998109
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
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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