[ase-users] Hybrid calculator

[Ali Rafieefar]

Hi All,

I was wondering if anyone could give me an idea how to implement the idea I
have in mind using ASE.

The idea is to develop a calculator (or maybe a stand-alone optimizer) that
can use optimizations from DFTB+ and LAMMPS calculators i.e. after each
optimization/lattice relaxation step in DFTB+ get the energies and
structure data and use it as input for LAMMPS and then after one
optimization by LAMMPS give out the energies and structure data again to
DFTB+ and continue to the point where the energies converge.

I don't know where to start with all of that and whether similar tasks have
been done by others.

I appreciate any help/comments/suggestions/ideas so please don't hesitate
to answer even if you are not sure.

Kind Regards,
Ali Rafieefar
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