[CP2K:246] flags for reducing memory consumption for quickstep and quickstep QM/MM

Fawzi Mohamed fa... at gmx.ch
Mon Sep 10 20:47:52 UTC 2007

OT, PRECONDITIONER FULL_KINETIC, do not use DIIS (the default, CG).

changing a little the result you can try smoothing
xc_smooth_rho nn10
xc_deriv SPLINE2
with slightly lower cutoff (the total energies will change

I plan to improve the input memory usage Real Soon Now, which should  


More information about the CP2K-user mailing list