Re: [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,  wrote:

>
> I accidentally typed 'LPZ' instead of 'PZ' and the code run.
>
>
>
> Quoting 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,  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
> >> elch...@auth.gr - tel:+30 2310 998109
> >>
> >> ___
> >> Pw_forum mailing list
> >> Pw_forum@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
>
>
>
> --
> Dr. Eleni Chatzikyriakou
> Computational Physics lab
> Aristotle University of Thessaloniki
> elch...@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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Re: [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,  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
> elch...@auth.gr - tel:+30 2310 998109
>
> ___
> Pw_forum mailing list
> Pw_forum@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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[Pw_forum] LPZ functional in ld1.x

[elchatz]

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
elch...@auth.gr - tel:+30 2310 998109

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