[Pw_forum] LPZ functional in ld1.x

[Paolo Giannozzi]

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
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