Set the self-consistent exchange-correlation functional
xc : string : Must be one of 'PZ', 'VWN', 'PW91', 'PBE', 'revPBE', 'RPBE'
Selects which density functional to use for exchange-correlation when performing electronic minimization (the electronic energy is minimized with respect to this selected functional) Notice that the electronic energy is also evaluated non-selfconsistently by DACAPO for other exchange-correlation functionals Recognized options :
- “PZ” (Perdew Zunger LDA-parametrization)
- “VWN” (Vosko Wilk Nusair LDA-parametrization)
- “PW91” (Perdew Wang 91 GGA-parametrization)
- “PBE” (Perdew Burke Ernzerhof GGA-parametrization)
- “revPBE” (revised PBE/1 GGA-parametrization)
- “RPBE” (revised PBE/2 GGA-parametrization)
option “PZ” is not allowed for spin polarized calculation; use “VWN” instead.
jacapo/xc.txt · 最終更新: 2022/08/23 13:34 by 127.0.0.1