[ase-users] Thermochemistry Harmonic limit

[Alexander Romanov]

Hi,

I try to get potential energy surface for H atom on Cu(111). I want to add
Helmholtz energy with harmonic limit, but get imaginary energies everywhere
except, of course,  ground state.  I understand that: 'the user should take
care that all of these energies are real (non-imaginary)', but what can I
do with them? Is it meaning that I can get Helmholtz free energy only for
ground state or it needs to change all imaginary energies to zero?

Best regards,
Alex
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