David G.
david.grifith@gmail.com
As I know NCONV=5 requests FF to set energy convergence criteria to 1e-5 Hartree during scf procedure. In some cases the energy error would reach of the order of 1e-9 but still the density error would be of the order of 1e-4. I would like to know how I can change the density convergence criteria in FF to make my system converge sooner instead of oscillating at this level.
Sincerely , David