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: 2013/11/01 17:58 by kimi Creative Commons License Valid CSS Driven by DokuWiki do yourself a favour and use a real browser - get firefox!! Recent changes RSS feed Valid XHTML 1.0