LEXCH: Difference between revisions
(Created page with "{{TAGDEF|LEXCH|[string]}} {{TAGDEF|LEXCH|CA.OR.PBE}} {{DEF| LEXCH |CA|for LDA pseudopotentials|PE|for GGA pseudopotentials}} Definition: Set the default exchange-correlation functional. ----- The functional specified by {{TAG|LEXCH}} was used as a reference when the PAW potential was created. The transferability of PAW potentials to other exchange-correlation functionals is quite well. So, the functional used during the calculation can be freely adjusted (de...") |
m (transferability is well -> transferability is good) |
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Definition: Set the default exchange-correlation functional. | Definition: Set the default exchange-correlation functional. | ||
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The functional specified by {{TAG|LEXCH}} was used as a reference when the PAW potential was created. The transferability of PAW potentials to other [[exchange-correlation functionals]] is quite | The functional specified by {{TAG|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 == | == Related tags and articles == | ||
Latest revision as of 12:11, 12 June 2024
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