[CP2K-user] [CP2K:17473] The ATOM program and the FORCE_EVAL program calculate different KS eigenvectors for a single atom?

[Ziwei Chai]

Dear CP2K developers/users,

I recently performed energy calculations on single atoms using Kohn-Sham 
DFT in the ATOM framework and FORCE_EVAL framework respectively, and 
printed out the calculated KS eigenvectors. For both calculations, the 
settings for the xc functional, the basis set, the pseudopotential, and the 
multiplicity are all the same. I would like to ask the question why the 
ratio of the linear combination coefficients of the calculated atomic 
orbital (KS orbital) given by the ATOM calculation is noticeably different 
from the ratio of the ones of the KS orbital calculated by putting the atom 
in a box? Please find attached the input file (input-atom.inp and ) and the 
printed hydrogen 1s eigenvectors (atom-eigenvector.jpg and 
force_eval-eigenvector.jpg) at the end of the calculation, for the single H 
atom system. Is it just because of different boundary conditions, or is 
there something else going on?

Many thanks in advance.

Regards,
Ziwei

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