- correlation - Which LDA correlation to use.
- character; PZ, PW, VWN, LYP; depending on functional (see below)
exc_mod; xc_obj; xc%o%ctype
default is used (see below)
| functional | default |
|---|---|
| LDA | PZ (PRB 23, 5048 (1981)) |
| PW91 and PBE | PW (PRB 45, 13244 (1992)) |
| BLYP | LYP (PRB 37, 785 (1988)) |
| AM05 and LAG | PW (PRB 45, 13244 (1992)) |
| VWN (Can. J. Phys. 58, 1200 (1980)) not used as default. | |
| Note that YLDA’s don’t have separate correlation. | |
- derivatives - Method to calculate derivatives of the functional.
- character; NUM, ANALYT; depending on functional (see below)
exc_mod; xc_obj; xc%o%dermethod
default is used (see below)
--<ANALYT is available for LDA, PW91, and PBE with PZ or PW correlation, and BLYP, where it is also default.
NUM is default for other functionals. - functional - Type of exchange-correlation functional to use.
- character; LDA, PW91, PBE, BLYP, YLDA1, YLDA2, AM05, LAG; LDA
exc_mod; xc_obj; xc%o%method
default is usedYLDA’s are LDA type functionals by Armiento and Mattsson with an alternative separation of exchange and correlation.YLDA’s should give approximately the same results as LDA. Please notify Ann E. Mattsson if not. - functional_method - Method to calculate the xc potential for non-LDA.
- character; WB, TRAD (see below); WB
exc_mod; xc_obj; xc%o%method
default is used
TRAD is not implemented yet.
This tag is ignored if used with LDA type functionals.
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