LEXCH

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LEXCH = [string]  LEXCH = CA.OR.PBE 

Default: LEXCH = CA for LDA pseudopotentials
= PE for GGA pseudopotentials

Definition: Set the default exchange-correlation functional.


The functional specified by LEXCH was used as a reference when the PAW potential was created. The transferability of PAW potentials to other exchange-correlation functionals is quite good. So, the functional used during the calculation can be freely adjusted (despite the very prominent warning in the stdout).

Related tags and articles

Exchange-correlation functionals, XC, XC_C GGA, METAGGA, POTCAR, pseudopotentials