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GGA-tag

GGA = 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:
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.



N.B. Requests for support are to be addressed to: vasp.materialphysik@univie.ac.at