[ase-users] Geometry Constraints abinit calculations

[Ask Hjorth Larsen]

Dear Willem,

Den fre. 31. aug. 2018 kl. 10.14 skrev Offermans Willem via ase-users
<ase-users at listserv.fysik.dtu.dk>:
>
> 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?

Constraints are for use with ASE optimizers.  The calculator does not
know about them.  There are nevertheless some calculators which choose
to include representations of e.g. FixAtoms constraints in the input
files in order to facilitate the use of internal optimizers.  But as
you see, Abinit is not one of them.

Best regards
Ask


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>
> Willem Offermans
> Researcher Electrocatalysis SCT
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