[CP2K-user] RESTART files and convergence

Nicholas Winner nwi... at berkeley.edu
Tue Jul 13 03:40:30 UTC 2021

I have an .wfn restart file from an ENERGY_FORCE run that I am using as the 
initial guess for a GEO_OPT calculation. The restart file was generated 
from a converged SCF, so presumably it should only require 1 SCF step and 
be converged and then move to the geometry optimization, but the restarted 
calculation still takes many SCF steps.

Am I wrong in thinking that it should be converged right away?

For reference, I am using default diagonalization, direct_p_mixing 
(alpha=.05), and smearing at 300K.

Thank you
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