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pcm-params <key1> <value1> <key2> <value2> ...


Adjust PCM solvent parameters. Possible keys and value types are:

  • cavityFile : filename for fixed cavity model (should be on double-sized box when using Coulomb truncation)
  • cavityPressure: effective pressure on the cavity (hartree per bohr^3) for SCCS and soft sphere models
  • cavityScale : atomic radius scale factor for soft sphere model
  • cavityTension : effective surface tension (including dispersion etc.) of the cavity (hartree per bohr^2)
  • eta_wDiel : fit parameter for dielectric cavity in CANDLE
  • ionSpacing : extra spacing from dielectric to ionic cavity in bohrs for soft sphere model
  • lMax : angular momentum truncation in SaLSA
  • nc : critical density for the PCM cavity shape function
  • pCavity : sensitivity of cavity to surface electric fields [a.u.] in CANDLE
  • rhoDelta : electron density change (bohr^-3) for SCCS cavity area calculation
  • rhoMin : max electron density (bohr^-3) for SCCS cavity switching function
  • screenOverride: overrides the screening length calculated from fluid-components
  • sigma : smoothing factor for the PCM cavity shape function
  • sqrtC6eff : sqrt(effective molecule C6 coefficient) for CANDLE
  • zMask0 : center in z lattice coordinates for cavity mask (default: 0)
  • zMaskH : half-width in z lattice coordinates for cavity mask (default: 0 => disabled)
  • zMaskIonH : half-width in z lattice coordinates for ion cavity mask (default: 0 => disabled)
  • zMaskSigma : smoothness of z-mask in bohrs (default: 0.5)
  • Ztot : total valence charge on the solvent, used by CANDLE

Any number of these key-value pairs may be specified in any order.


Requires:     fluid-solvent

Forbids:     (None)

Allow multiple:    no

Default:     (None)

Back to: Input file documentation or Index of commands