LEXCH
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