[ase-users] dft-d4 or dft-d3 and ghost atoms

[Jens Jørgen Mortensen]

On 28.04.2020 19.37, Michal Krompiec via ase-users wrote:
> Hi,
> How do I ensure that ghost atoms aren't treated as real atoms by dftd4
> or dftd3? For example, if I ran a calculation with GPAW and dftd4,
> like in this example
> 
> calc = D4_model(xc='PBE', calc=GPAW(xc='PBE', mode='lcao',
> basis='tzp',setups={'default': 'paw', 12: 'ghost')) #12th atom is a
> ghost
> atoms.set_calculator(calc)

Would be nice if one could do D4_model(ignore_atoms=[12], ...).

Alternatively, you can do something like this:

atoms.calc = GPAW(...)
energy = atoms.get_potential_energy()
del atoms[12]
atoms.calc = DFTD3(xc='PBE')
energy += atoms.get_potential_energy()

Jens Jørgen

> Thanks,
> Michal Krompiec
> Merck KGaA
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