[CP2K-user] SCF_GUESS: using restart with atomic guess for additional atoms

Fabian Ducry fabia... at gmail.com
Mon Feb 3 10:12:03 UTC 2020

Dear all,

I have a substrate (several 100 atoms) and want to iteratively add atoms 
onto its surface. Because the number of atoms changes every step, I have to 
minimize the charge density from the atomic guess each time. To speed-up 
the calculations I would like to re-use the previous restart wave function 
(the substrate is identical and the new atom rather far from the surface). 
Is there an option to mix the restart wave function with atomic orbitals to 
build the initial guess for the energy minimization?

The following warning appears:

READ RESTART : WARNING : DIFFERENT natom, returning 331 330
Atomic guess: The first density matrix is obtained in terms of atomic 
and electronic configurations assigned to each atomic kind

How can I tell CP2K to reuse the previous wave function for all except for 
the last atom?

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