[ase-users] Dimer

[Alaithan, Zainab]

Dear ASE-users,


This is my first go at the dimer method. I attached my script. I am getting the following error:


NotImplementedError: initial_eigenmode must use either 'gauss' or 'displacement', if the latter is used the atoms must have moved away from the original positions.You have requested 'displacement'.




It is not clear to me why I am getting this error.
I am also wondering how to accurately initialise the Eigen mode search if I already have frequency calculations.

Any help will be appreciated.

Regards,
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