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).

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)