Lagrange Multipliers Units

[Alejandro Ramos]

Hello All,

I'm performing a constrained simulation where I fix the distance between 2 atoms. Now, what are the units used in the Lagrange multipliers output file? Should I expect Eh/a0 or Eh/A?

Best regards,

Alejandro.

[Patrick Gono]

Dear Alejandro,

the default units for the Lagrange multipliers are Hartree/Bohr. Please, take a look at: https://www.cp2k.org/exercises:2017_uzh_acpc2:prot_fol

Yours sincerely,

Patrick Gono

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