GGA: Difference between revisions
No edit summary |
|||
| Line 9: | Line 9: | ||
:{| | :{| | ||
<!-- these first three options have been obsolete since VASP.4.X | <!-- these first three options have been obsolete since VASP.4.X | ||
| | |PB || || Perdew -Becke | ||
|- | |- | ||
| | |PW || || Perdew -Wang 86 | ||
|- | |- | ||
|LM || || Langreth-Mehl-Hu | |LM || || Langreth-Mehl-Hu | ||
|- --> | |- --> | ||
| | |91 || || Perdew -Wang 91 | ||
|- | |- | ||
|PE || || Perdew-Burke-Ernzerhof | |PE || || Perdew-Burke-Ernzerhof | ||
|- | |- | ||
|RP || || revised Perdew-Burke-Ernzerhof | |RP || || revised Perdew-Burke-Ernzerhof | ||
|- | |- | ||
| | |AM || ||AM05<ref name="armiento:prb:05"/><ref name="mattson:jcp:08"/><ref name="mattson:prb:09"/> | ||
|- | |- | ||
| | |PS || ||Perdew-Burke-Ernzerhof revised for solids (PBEsol)<ref name="perdew:prl:08"/> | ||
|} | |} | ||
Revision as of 11:17, 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:
91 Perdew -Wang 91 PE Perdew-Burke-Ernzerhof RP revised Perdew-Burke-Ernzerhof AM AM05[1][2][3] PS Perdew-Burke-Ernzerhof revised for solids (PBEsol)[4]
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
- ↑ R. Armiento and A. E. Mattsson, Phys. Rev. B 72, 085108 (2005).
- ↑ A. E. Mattsson, R. Armiento, J. Paier, G. Kresse, J.M. Wills, and T.R. Mattsson, J. Chem. Phys. 128, 084714 (2008).
- ↑ A. E. Mattsson and R. Armiento, Phys. Rev. B 79, 155101 (2009).
- ↑ J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke, Phys. Rev. Lett. 100, 136406 (2008).