[Pw_forum] PW86PBE

Arles V. Gil Rebaza arvifis at gmail.com
Thu Aug 10 16:53:21 CEST 2017

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 Física La Plata
La Plata - Argentina

2017-08-10 11:43 GMT-03:00 Adriana Cabrera R <lacabrerar at unal.edu.co>:

> 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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###--------->   Arles V.   <---------###
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