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• QE_tutorial/misc/xc_en へ行く。
  • 1 (2023-12-07 (木) 16:00:10)

#author("2023-12-07T16:00:10+09:00","default:StatE","StatE")
* How to specify the exchange-correlation functional in Quantum-ESPRESSO [#j35ada82]
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
 input_dft = 'pbesol'