[ase-users] Geometry Constraints abinit calculations

[Offermans Willem]

Dear ASE friends,

I try to do some geometry optimisation with abinit. I like to fix some atoms in my defined slab of Pd atoms.

I have added the following to my python script:

# Fix layers:
        mask = [atom.tag > 2 for atom in slab]
        slab.set_constraint(FixAtoms(mask=mask))

I would expect that these constraints would translate to some *fix* variables in abinit input file. However, there are no parameters concerning geometry constraints in the abinit input files.

Neither can I find some code concerning geometry constraints in ../ase/calculators/abinit.py

Do I miss something?


Met vriendelijke groeten,
Mit freundlichen Grüßen,


Willem Offermans
Researcher Electrocatalysis SCT
VITO NV | Boeretang 200 | 2400 Mol
Phone:+32(0)14335263 Mobile:+32(0)492182073

Willem.Offermans at Vito.be<mailto:Willem.Offermans at Vito.be>

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