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! Best Dr, Arles V. Gil Rebaza Instituto de Física La Plata La Plata - Argentina 2017-08-10 11:43 GMT-03:00 Adriana Cabrera R <[email protected]>: > 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 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- ###---------> Arles V. <---------###
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