Dear Adriana, try to use any GGA pseupotential, (for example PBE) and the
input_dft tag

input_dft CHARACTER *Default:* read from pseudopotential files

Exchange-correlation functional: eg 'PBE', 'BLYP' etc
See Modules/funct.f90 for allowed values.
Overrides the value read from pseudopotential files.
Use with care and if you know what you are doing!


Dr, Arles V. Gil Rebaza
Instituto de FĂ­sica La Plata
La Plata - Argentina

2017-08-10 11:43 GMT-03:00 Adriana Cabrera R <>:

> Dear PW community,
> I am beginner in Quantum Espresso and I want to reproduce an article that
> uses the PW86PBE (GGA) exchange-correlation functional, however I could not
> find it in the pseudopotentials library (http://www.quantum-espresso.
> org/pseudopotentials/) nor generate it using PSlibrary (ld1.x atomic
> code),
> Is there any other repository of functionals or an alternative way to
> generate it?
> Thank you.
> Adriana Cabrera
> Universidad Nacional de Colombia
> Colombia
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