File: optimise_aims.py

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import os

from ase import Atoms
from ase.calculators.aims import Aims
from ase.optimize import BFGS

os.environ['ASE_AIMS_COMMAND'] = 'aims.x'
os.environ['AIMS_SPECIES_DIR'] = '/home/myname/FHIaims/species_defaults/light'

atoms = Atoms('HOH', positions=[[0, 0, -1], [0, 1, 0], [0, 0, 1]])

calc = Aims(xc='LDA', compute_forces=True)
atoms.calc = calc

opt = BFGS(atoms, trajectory='opt-aims.traj')
opt.run(fmax=0.05)