[Pw_forum] help: usage gga

Paolo Giannozzi giannozz at nest.sns.it
Thu Mar 11 12:58:10 CET 2004

On Thursday 11 March 2004 12:42, Eyvaz Isaev wrote:

> If you mean the PWSCF output file, please find a line
> containing "Exchange-coorelation".

I would rather try with "Exchange-correlation" instead :-)
This is what the various terms mean:

c                "sla"    Slater  Exchange
c                "nox"  No Exchange
c                "noc"  No Correlation
c                "pz"     Perdew-Zunger correlation
c                "gl"     Gunnarson-Lunqvist correlation
c                "hl"     Hedin-Lunqvist correlation
c                "pw"     Perdew-Wang correlation
c                "vwn"    Vosko-Wilk-Nusair correlation
c                "wig"    Wigner correlation
c                "lyp"    Lee-Yang-Parr correlation
c                "obz"    Ortiz-Ballone form for Perdew-Zunger corr.
c                "obw"    Ortiz-Ballone form for Perdew-Wang corr.
c                "nogx"  No Gradient Correction on exchange
c                "nogc"  No Gradient Correction on correlation
c                "b88"    Becke88  grad-corr exchange (beta=0.0042)
c                "p86"    Perdew86 grad-corr correlation
c                "bp"     Becke88 + Perdew86
c                "pw91"   Perdew-Wang 91 GGA
c                "blyp"   Becke88 + Lee-Yang-Parr
c                "pbe"    Improved GGA by Perdew-Burke-Erzenhof

Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy

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