GGA: Difference between revisions
No edit summary |
No edit summary |
||
| Line 9: | Line 9: | ||
:{| border="1" cellspacing="0" cellpadding="5" | :{| border="1" cellspacing="0" cellpadding="5" | ||
<!-- 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 | |PB || Perdew - Becke | ||
|- | |- | ||
|PW || Perdew -Wang 86 | |PW || Perdew - Wang 86 | ||
|- | |- | ||
|LM || Langreth-Mehl-Hu | |LM || Langreth-Mehl-Hu | ||
| Line 17: | Line 17: | ||
|{{TAG|GGA}} || Description | |{{TAG|GGA}} || Description | ||
|- | |- | ||
|91 || Perdew -Wang 91 | |91 || Perdew - Wang 91<ref name="perdew1992"/> | ||
|- | |- | ||
|PE || Perdew-Burke-Ernzerhof | |PE || Perdew-Burke-Ernzerhof<ref name="perdew1996"> | ||
|- | |- | ||
|RP || revised Perdew-Burke-Ernzerhof | |RP || revised Perdew-Burke-Ernzerhof | ||
| Line 90: | Line 90: | ||
<ref name="zhang1998">[http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.80.890 Y. Zhang and W. Yang, Phys. Rev. Lett. 80, 890 (1998).]</ref> | <ref name="zhang1998">[http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.80.890 Y. Zhang and W. Yang, Phys. Rev. Lett. 80, 890 (1998).]</ref> | ||
<ref name="klimes2010">[http://iopscience.iop.org/article/10.1088/0953-8984/22/2/022201/meta J. Klimeš, D. R. Bowler, and A. Michaelides, J. Phys.: Cond. Matt. 22, 022201 (2010).]</ref> | <ref name="klimes2010">[http://iopscience.iop.org/article/10.1088/0953-8984/22/2/022201/meta J. Klimeš, D. R. Bowler, and A. Michaelides, J. Phys.: Cond. Matt. 22, 022201 (2010).]</ref> | ||
<ref name="perdew1992">[http://journals.aps.org/prb/abstract/10.1103/PhysRevB.45.13244 J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).]</ref> | |||
<ref name="perdew1996">[http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.77.3865 J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).]</ref> | |||
</references> | </references> | ||
---- | ---- | ||
Revision as of 08:54, 10 February 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:
GGA Description 91 Perdew - Wang 91[1] PE Perdew-Burke-ErnzerhofCite error: Closing </ref>missing for<ref>tag[2] [3] [4] [5] [6] [7] [8] [9] [10] [11] [12] [13] [14] [1] [15] </references>
- ↑ a b J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
- ↑ 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).
- ↑ L. Hedin and B. I. Lundqvist, J. Phys. C 4, 2064 (1971).
- ↑ D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980).
- ↑ J. P. Perdew and Alex Zunger, Phys. Rev. B 23, 5048 (1981).
- ↑ E. Wigner, J. Chem. Phys. 5, 726 (1937).
- ↑ B. Hammer, L. B. Hansen and J. K. Nørskov, Phys. Rev. B 59, 7413 (1999).
- ↑ S. H. Vosko, L. Wilk and M. Nusair, Can. J. Phys. 58, 1200 (1980).
- ↑ A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
- ↑ Jess Wellendorff, Keld T. Lundgaard, Andreas Møgelhøj, Vivien Petzold, David D. Landis, Jens K. Nørskov, Thomas Bligaard and Karsten W. Jacobsen, Phys. Rev. B 85, 235149 (2012).
- ↑ Y. Zhang and W. Yang, Phys. Rev. Lett. 80, 890 (1998).
- ↑ J. Klimeš, D. R. Bowler, and A. Michaelides, J. Phys.: Cond. Matt. 22, 022201 (2010).
- ↑ J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).