GGA: Difference between revisions
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<!-- these first three options have been obsolete since VASP.4.X | <!-- these first three options have been obsolete since VASP.4.X | ||
|91 || || Perdew -Wang 91 | |||
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|AM || ||AM05<ref name="armiento:prb:05"/><ref name="mattson:jcp:08"/><ref name="mattson:prb:09"/> | |||
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|PB || || Perdew -Becke | |PB || || Perdew -Becke | ||
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|LM || || Langreth-Mehl-Hu | |LM || || Langreth-Mehl-Hu | ||
|- --> | |- --> | ||
|PE || || Perdew-Burke-Ernzerhof | |PE || || Perdew-Burke-Ernzerhof | ||
|- | |- | ||
|RP || || revised Perdew-Burke-Ernzerhof | |RP || || revised Perdew-Burke-Ernzerhof | ||
|- | |- | ||
|PS || ||Perdew-Burke-Ernzerhof revised for solids (PBEsol)<ref name="perdew:prl:08"/> | |PS || ||Perdew-Burke-Ernzerhof revised for solids (PBEsol)<ref name="perdew:prl:08"/> | ||
|} | |} | ||
HL & 1 & 4 & Hedin Lundquist & (3)\\ | |||
CA & 2 & 1 & Ceperley Alder & (1) \\ | |||
PZ & 2 & 1 & Ceperley Alder & parametrization of Perdew Zunger(2) \\ | |||
WI & 3 & 6 & Wigner & (4)\\ | |||
PB & 4 & 1 & Ceperley Alder & Perdew Becke (5) \\ | |||
PW & 5 & 1 & Ceperley Alder &(6) \\ | |||
LM & 6 & 1 & Ceperley Alder &Langereth Mehl (7)\\ | |||
91 & 7 & 1 & Ceperley Alder & Perdew-Wang 91 (8) \\ | |||
PE & 8 & 7 & PB & PBE (9) , Pade Approx (11)\\ | |||
RP & 9 & 7 & RPBE(10) & Pade Approx (11) \\ | |||
VW & 10 & 2 & VW &LDA + Vosko-Wilk-Nusair (11) \\ | |||
B3 & 11 & 11 & VWN3 & Joachim Paier: B3LYP LDA part is VWNIII-correlation (12)\\ | |||
B5 & 12 & 12 & VWN5 & B3LYP LDA part is VWN5-correlation (13)\\ | |||
% & 8,9,40-50 & 7 & Pade approx\\ | |||
AM & 13 & 7 & &AM05 uses the PW LDA correlation (same as PBE) (14)\\ | |||
PS & 14 & 7 & &jP: PBEsol - LDA part identical to PBE (15)\\ | |||
BF & 17 & 7 & BEEF & xc (with libbeef) (16)\\ | |||
CO & 100 & -1 & no ex-corr & jP: PBEsol - LDA part identical to PBE (17)\\ | |||
?? & ?? & 3 & GL & Gunnarson-Lundqvist (?) \\ | |||
?? & ?? & 5 & BH & Barth-Hedin (?) \\ | |||
The tags AM (AM05) and PS (PBEsol) are only supported by VASP.5.X. The AM05 functional and the PBEsol functional are constructed using different principles, but both aim at a decent description of yellium surface energies. In practice, they yield quite similar results for most materials. Both are available for spin polarized calculations. | The tags AM (AM05) and PS (PBEsol) are only supported by VASP.5.X. The AM05 functional and the PBEsol functional are constructed using different principles, but both aim at a decent description of yellium surface energies. In practice, they yield quite similar results for most materials. Both are available for spin polarized calculations. | ||
Revision as of 11:18, 30 January 2017
GGA = 91 | PE | RP | PS | AM
Default: GGA = type of exchange-correlation in accordance with the POTCAR file
Description: GGA specifies the type of generalized-gradient-approximation one wishes to use.
This tag was added to perform GGA calculation with pseudopotentials generated with conventional LDA reference configurations.
Possible options are:
PE Perdew-Burke-Ernzerhof RP revised Perdew-Burke-Ernzerhof PS Perdew-Burke-Ernzerhof revised for solids (PBEsol)[1]
HL & 1 & 4 & Hedin Lundquist & (3)\\
CA & 2 & 1 & Ceperley Alder & (1) \\
PZ & 2 & 1 & Ceperley Alder & parametrization of Perdew Zunger(2) \\
WI & 3 & 6 & Wigner & (4)\\
PB & 4 & 1 & Ceperley Alder & Perdew Becke (5) \\
PW & 5 & 1 & Ceperley Alder &(6) \\
LM & 6 & 1 & Ceperley Alder &Langereth Mehl (7)\\
91 & 7 & 1 & Ceperley Alder & Perdew-Wang 91 (8) \\
PE & 8 & 7 & PB & PBE (9) , Pade Approx (11)\\
RP & 9 & 7 & RPBE(10) & Pade Approx (11) \\
VW & 10 & 2 & VW &LDA + Vosko-Wilk-Nusair (11) \\
B3 & 11 & 11 & VWN3 & Joachim Paier: B3LYP LDA part is VWNIII-correlation (12)\\
B5 & 12 & 12 & VWN5 & B3LYP LDA part is VWN5-correlation (13)\\
% & 8,9,40-50 & 7 & Pade approx\\
AM & 13 & 7 & &AM05 uses the PW LDA correlation (same as PBE) (14)\\
PS & 14 & 7 & &jP: PBEsol - LDA part identical to PBE (15)\\
BF & 17 & 7 & BEEF & xc (with libbeef) (16)\\
CO & 100 & -1 & no ex-corr & jP: PBEsol - LDA part identical to PBE (17)\\
?? & ?? & 3 & GL & Gunnarson-Lundqvist (?) \\
?? & ?? & 5 & BH & Barth-Hedin (?) \\
The tags AM (AM05) and PS (PBEsol) are only supported by VASP.5.X. The AM05 functional and the PBEsol functional are constructed using different principles, but both aim at a decent description of yellium surface energies. In practice, they yield quite similar results for most materials. Both are available for spin polarized calculations.
References
Cite error: <ref> tag with name "armiento:prb:05" defined in <references> is not used in prior text.
Cite error: <ref> tag with name "mattson:jcp:08" defined in <references> is not used in prior text.
Cite error: <ref> tag with name "mattson:prb:09" defined in <references> is not used in prior text.