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How to specify the exchange-correlation functional in Quantum-ESPRESSO †

In Quantum-ESPRESSO (QE), the exchange-correlation (XC) functional used is determined based on that specified in pseudopotential files. However, if you want to use the functional other than that, then use the key word input_dft. In case you want to use Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (PBE) functional (in may cases, this is the default choice), use the variable input_dft as

&SYSTEM
...
input_dft = 'pbe'
...
/

and in the case of PBEsol (PBE for solids)

input_dft = 'pbesol'

NOTE that traditionally, the exchange-correlation functional used in the generation of the pseudopotentials used and that used in molecular or solid calculations, and you should be careful when you use different XC functionals. See Callsen and Hamada for the the exchange-correlation functional for the pseudopotentials in vdW-DF calculations, Yao and Kanai for that in SCAN meta-GGA calculations, and Gygi for the validity of the use of the GGA pseudopotentials in SCAN meta-GGA calculations.

Below is an incomplete list of the XC functional available in QE.

LDA †

GGA †

Hybrid †

vdW-DF †

meta-GGA †

Dispersion-corrected meta-GGA †

Hybrid vdW-DF †

Other(s) †