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

Matt W mattwa... at gmail.com
Tue Feb 4 19:09:06 UTC 2020

This should be an enhancement request, it would be a very beneficial 

I have hacky code to add floating orbitals for STM. It  would also be good 
for BSSE and other applications.


On Monday, February 3, 2020 at 10:12:03 AM UTC, Fabian Ducry wrote:
> 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 
> orbitals
> 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?
> Regards,
> Fabian
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