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from ase.build import bulk
from ase.calculators.abinit import Abinit
from ase.filters import FrechetCellFilter
from ase.optimize import BFGS
# Modify this line to suit your needs:
pseudopotentials = {'Si': '14-Si.LDA.fhi'}
atoms = bulk('Si')
atoms.rattle(stdev=0.1, seed=42)
# Implementation note: Socket-driven calculations in Abinit inherit several
# controls for from the ordinary cell optimization code. We have to hack those
# variables in order for Abinit not to decide that the calculation converged:
boilerplate_kwargs = dict(
tolmxf=1e-300, # Prevent Abinit from thinking we "converged"
ntime=100_000, # Allow "infinitely" many iterations in Abinit
ecutsm=0.5, # Smoothing PW cutoff energy (mandatory for cell optimization)
)
kwargs = dict(
ecut=5 * 27.3,
tolvrs=1e-8,
kpts=[2, 2, 2],
**boilerplate_kwargs,
)
abinit = Abinit(directory='abinit-calc', **kwargs)
opt = BFGS(FrechetCellFilter(atoms), trajectory='opt.traj')
with abinit.socketio(unixsocket='ase-abinit') as atoms.calc:
opt.run(fmax=0.01)
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