SCF

Name GroundStateAlgorithm
Section SCF
Type integer

A variable to set the algorithm for the ground state.

Options:

• static:
  Do not change during the SCF iterations. Default for anything apart electrons.
  
• scf:
  Self-consistent field. Default for electrons.
  

Name SCFCalculateDipole
Section SCF
Type logical

This variable controls whether the dipole is calculated at the end of a self-consistent iteration. For finite systems the default is yes. For periodic systems the default is no, unless an electric field is being applied in a periodic direction. The single-point Berry`s phase approximation is used for periodic directions. Ref: E Yaschenko, L Fu, L Resca, and R Resta, Phys. Rev. B 58, 1222-1229 (1998).

Name SCFCalculateForces
Section SCF
Type logical

This variable controls whether the forces on the ions are calculated at the end of a self-consistent iteration. The default is yes, unless the system only has user-defined species.

Name SCFCalculatePartialCharges
Section SCF
Type logical
Default no

(Experimental) This variable controls whether partial charges are calculated at the end of a self-consistent iteration.

Name SCFCalculateStress
Section SCF
Type logical

This variable controls whether the stress on the lattice is calculated at the end of a self-consistent iteration. The default is no.

Name SCFinLCAO
Section SCF
Type logical
Default no

Performs the SCF cycle with the calculation restricted to the LCAO subspace. This may be useful for systems with convergence problems (first do a calculation within the LCAO subspace, then restart from that point for an unrestricted calculation).