[CP2K-user] [CP2K:17483] The ATOM program and the FORCE_EVAL program calculate different KS eigenvectors for a single atom?

[Jürg Hutter]

Hi

the ATOM code uses a different normalization of the basis functions.

regards

JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Ziwei Chai <ziwei.chai2022 at gmail.com>
Sent: Friday, August 12, 2022 8:19 PM
To: cp2k
Subject: [CP2K:17473] The ATOM program and the FORCE_EVAL program calculate different KS eigenvectors for a single atom?

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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