[ase-users] Constraints using Espresso

[Christoph Wolf]

Dear all,

I wonder if there is an easy way to get constraints in ASE using the
Espresso calculator (ase.calculators.espresso import Espresso)?

I have a atoms object called RC that contains 3 silver atoms which I want
to freeze.

constraints = FixAtoms(indices=[atom.index for atom in RC if atom.symbol ==
'Ag'])
print("found %s instances to freeze" %(np.array2string(constraints.index)))

tells me that

found [0 1 2] instances to freeze

indeed all 3 atoms are frozen but writing the PWSCF input does not append
the "0 0 0" to the atomic coordinates necessary

Ag 1.0000000000 7.5000000000 7.5000000000
Ag 3.0000000000 7.5000000000 7.5000000000
Ag 5.0000000000 7.5000000000 7.5000000000

(Quantum Espresso defaults to "1 1 1", i.e. all atoms movable).

ase --version
ase-3.19.0

Best,
Chris
-- 
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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