[gpaw-users] BEEF gas-phase convergence

[Andrew Medford]

Hi all,

I am having an extremely difficult time converging gas-phase CO with
BEEF. I have tried extensive combinations of mixing parameters,
different basis sets, grid-spacings, periodic boundary conditions,
etc. and nothing will converge. The errors tend to almost converge,
stagnate for ~10 iterations, then oscillate away. This will repeat for
>500 iterations.

I assume that gas-phase CO must have been converged during the fitting
of BEEF, so it must be possible. Any hints on what I might be doing
wrong?

Best wishes,

AJ