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 | ||
|- | |||
|AM || || AM05<ref name="armiento:prb:05"/><ref name="mattson:jcp:08"/><ref name="mattson:prb:09"/> | |||
|- | |||
|B3 || || B3LYP, LDA part with VWN3 correlation | |||
|- | |||
|B5 || || B3LYP, LDA part with VWN5 correlation | |||
|- | |- | ||
| | |CA || || Ceperley Alder | ||
|- | |||
|HL || || Hedin Lundquist | |||
|- | |- | ||
|LM || || Langreth-Mehl-Hu | |LM || || Langreth-Mehl-Hu | ||
|- --> | |- --> | ||
| | |PB || || Perdew-Becke | ||
|- | |- | ||
|PE || || Perdew-Burke-Ernzerhof | |PE || || Perdew-Burke-Ernzerhof | ||
|- | |||
|PS || ||Perdew-Burke-Ernzerhof revised for solids (PBEsol)<ref name="perdew:prl:08"/> | |||
|- | |||
|PW || || Perdew-Wang 86 | |||
|- | |||
|PZ || || Ceperley Alder with the parametrization of Perdew Zunger | |||
|- | |- | ||
|RP || || revised Perdew-Burke-Ernzerhof | |RP || || revised Perdew-Burke-Ernzerhof | ||
|- | |- | ||
| | |VW || || Vosko-Wilk-Nusair | ||
|- | |- | ||
| | |WI || || Wigner | ||
|} | |} | ||
Revision as of 11:16, 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:
PB Perdew-Becke PE Perdew-Burke-Ernzerhof PS Perdew-Burke-Ernzerhof revised for solids (PBEsol)[1] PW Perdew-Wang 86 PZ Ceperley Alder with the parametrization of Perdew Zunger RP revised Perdew-Burke-Ernzerhof VW Vosko-Wilk-Nusair WI Wigner
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.