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from ase.build import molecule
from ase.optimize import QuasiNewton
from gpaw import GPAW
atoms = molecule('CH3CH2OH', vacuum=4.0)
atoms.rattle(stdev=0.1) # displace positions randomly a bit
calc = GPAW(mode='lcao',
basis='dzp',
nbands='110%',
parallel=dict(band=2, # band parallelization
augment_grids=True, # use all cores for XC/Poisson
sl_auto=True, # enable ScaLAPACK parallelization
use_elpa=True)) # enable Elpa eigensolver
atoms.calc = calc
opt = QuasiNewton(atoms, trajectory='opt.traj')
opt.run(fmax=0.05)
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