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from ase.build import molecule
from ase.calculators.espresso import Espresso
from ase.optimize import BFGS
# Update this line so it works with your configuration:
pseudopotentials = {'H': 'h_lda_v1.4.uspp.F.UPF', 'O': 'o_lda_v1.2.uspp.F.UPF'}
atoms = molecule('H2O', vacuum=3.0)
atoms.rattle(stdev=0.1)
espresso = Espresso(
directory='calc-espresso',
ecutwfc=30.0,
pseudopotentials=pseudopotentials,
)
opt = BFGS(atoms, trajectory='opt.traj', logfile='opt.log')
# In this example we use a UNIX socket. See other examples for INET socket.
# UNIX sockets are faster then INET sockets, but cannot run over a network.
# UNIX sockets are files. The actual path will become /tmp/ipi_ase_espresso.
#
# See also QE documentation, e.g.:
#
# https://www.quantum-espresso.org/Doc/pw_user_guide/node13.html
with espresso.socketio(unixsocket='ase-espresso') as atoms.calc:
opt.run(fmax=0.05)
# Note: QE does not generally quit cleanly - expect nonzero exit codes.
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