FilterPotentials

FilterPotentials

Section Hamiltonian
Type integer
Default filter_ts

Octopus can filter the pseudopotentials so that they no longer contain Fourier components larger than the mesh itself. This is very useful to decrease the egg-box effect, and so should be used in all instances where atoms move (e.g. geometry optimization, molecular dynamics, and vibrational modes). No filtering is applied to HGH pseudopotentials, as these are already smooth, analytical potentials in both real and Fourier space.

Options:

• filter_none:
  Do not filter.
  
• filter_TS:
  The filter of M. Tafipolsky and R. Schmid, J. Chem. Phys. 124, 174102 (2006).
  
• filter_BSB:
  The filter of E. L. Briggs, D. J. Sullivan, and J. Bernholc, Phys. Rev. B 54, 14362 (1996).
  

 call parse_variable(namespace, 'FilterPotentials', PS_FILTER_TS, filter)