Dear VASP-ers,
I am using pseudopotentials supplied with VASP code, and am wondering which forms of LDA and GGA are used in the code. For example, LDA from Perdew-Zunger or GGA from PBE96.
Can anybody let me know this information or where I can find it?
Thank you in advance.
Form of LDA and GGA
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jhlee
Form of LDA and GGA
Last edited by jhlee on Wed Aug 13, 2008 1:21 am, edited 1 time in total.
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Form of LDA and GGA
LDA: uses Ceperley Alder ( PRL 45, 466, 1980) in the parametrization of Perdew, Zunger ( PRB 23, 5048, 1981)
GGA: is the one of Perdew Wang (PW91), PRB 45, 13244, 1992; and PRB46, 6671 1992; PRB 48, 4978 1993, (erratum); in the implementation of White and Bird (PRB 50(7), 4954, 1994)
PBE is implemented according to Perdew, Becke, Ernzerhof: PRL 77, 3865 1996.
GGA: is the one of Perdew Wang (PW91), PRB 45, 13244, 1992; and PRB46, 6671 1992; PRB 48, 4978 1993, (erratum); in the implementation of White and Bird (PRB 50(7), 4954, 1994)
PBE is implemented according to Perdew, Becke, Ernzerhof: PRL 77, 3865 1996.
Last edited by admin on Wed Aug 13, 2008 9:08 am, edited 1 time in total.