Invert KS

Name InvertKSConvAbsDens
Section Calculation Modes::Invert KS
Type float
Default 1e-5

Absolute difference between the calculated and the target density in the KS inversion. Has to be larger than the convergence of the density in the SCF run.

Name InvertKSGodbyMu
Section Calculation Modes::Invert KS
Type float
Default 1.0

prefactor for iterative KS inversion convergence scheme from Godby based on van Leeuwen scheme

Name InvertKSGodbyPower
Section Calculation Modes::Invert KS
Type float
Default 0.05

power to which density is elevated for iterative KS inversion convergence scheme from Godby based on van Leeuwen scheme

Name InvertKSMaxIter
Section Calculation Modes::Invert KS
Type integer
Default 200

Selects how many iterations of inversion will be done in the iterative scheme

Name InvertKSmethod
Section Calculation Modes::Invert KS
Type integer
Default iterative

Selects whether the exact two-particle method or the iterative scheme is used to invert the density to get the KS potential.

Options:

• two_particle:
  Exact two-particle scheme.
  
• iterative:
  Iterative scheme for $v_s$.
  
• iter_stella:
  Iterative scheme for $v_s$ using Stella and Verstraete method.
  
• iter_godby:
  Iterative scheme for $v_s$ using power method from Rex Godby.
  

Name InvertKSStellaAlpha
Section Calculation Modes::Invert KS
Type float
Default 0.05

prefactor term in iterative scheme from L Stella

Name InvertKSStellaBeta
Section Calculation Modes::Invert KS
Type float
Default 1.0

residual term in Stella iterative scheme to avoid 0 denominators

Name InvertKSTargetDensity
Section Calculation Modes::Invert KS
Type string
Default target_density.dat

Name of the file that contains the density used as the target in the inversion of the KS equations.

Name InvertKSVerbosity
Section Calculation Modes::Invert KS
Type integer
Default 0

Selects what is output during the calculation of the KS potential.

Options:

• 0:
  Only outputs the converged density and KS potential.
  
• 1:
  Same as 0 but outputs the maximum difference to the target density in each iteration in addition.
  
• 2:
  Same as 1 but outputs the density and the KS potential in each iteration in addition.
  

Name KSInversionAsymptotics
Section Calculation Modes::Invert KS
Type integer
Default xc_asymptotics_none

Asymptotic correction applied to $v_{xc}$.

*Options*:

• xc_asymptotics_none:
  Do not apply any correction in the asymptotic region.
  
• xc_asymptotics_sc:
  Applies the soft-Coulomb decay of $-1/\sqrt{r^2+1}$ to $v_{xc}$ in the asymptotic region.
  

Name KSInversionLevel
Section Calculation Modes::Invert KS
Type integer
Default ks_inversion_adiabatic

At what level Octopus shall handle the KS inversion.

Options:

• ks_inversion_none:
  Do not compute KS inversion.
  
• ks_inversion_adiabatic:
  Compute exact adiabatic $v_{xc}$.