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