GGA: Difference between revisions
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{{TAGDEF|GGA| | {{TAGDEF|GGA|91 {{!}} PE {{!}} RP {{!}} PS {{!}} AM| type of exchange-correlation in accordance with the {{FILE|POTCAR}} file}} | ||
Description: {{TAG|GGA}} specifies the type of generalized-gradient-approximation one wishes to use. | Description: {{TAG|GGA}} specifies the type of generalized-gradient-approximation one wishes to use. | ||
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:{| | :{| | ||
<!-- these first three options have been obsolete since VASP.4.X | |||
|PB || || Perdew -Becke | |PB || || Perdew -Becke | ||
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|LM || || Langreth-Mehl-Hu | |LM || || Langreth-Mehl-Hu | ||
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|91 || || Perdew -Wang 91 | |91 || || Perdew -Wang 91 | ||
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Revision as of 15:39, 16 January 2014
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).