[CP2K-user] SCF run not converged-wB97X-V

Frederick Stein nwfr... at googlemail.com
Thu Aug 8 14:14:01 UTC 2019


The input file looks correct to me. When you still have convergence issues, 
you might try the conjugate gradient minimizer (MINIMIZER CG). How many MPI 
ranks do you use? How much time does one step need?

Concerning the costs you can try to use a higher EPS_SCHWARZ (if it really 
is Hartree-Fock and the results do not get worse) or a different 
preconditioner like FULL_KINETIC or FULL_SINGLE.
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