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GGA-tag
GGA = PW | PB | LM | 91 | PE | RP | PS | AM
| Default |
- , XC type is chosen according to POTCAR |
This tag was added to perform GGA calculation
with pseudopotentials generated with conventional LDA
reference configurations. The tag is named GGA.
Possible options are
with the following meaning:
| PB |
Perdew -Becke |
| PW |
Perdew -Wang 86 |
| LM |
Langreth-Mehl-Hu |
| 91 |
Perdew -Wang 91 |
| PE |
Perdew-Burke-Ernzerhof |
| RP |
revised Perdew-Burke-Ernzerhof |
| AM |
AM05 (Ref. [49,50], VASP tests see Ref. [51]) |
| PS |
Perdew-Burke-Ernzerhof revised for solids (PBEsol, see Ref. [52]) |
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.
Next: VOSKOWN-tag
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N.B. Requests for support are to be addressed to: vasp.materialphysik@univie.ac.at