[ase-users] Constraints using Espresso (Christoph Wolf)

[Maxime Van den Bossche]

Hi Christoph,

Right now I can't reproduce your problem on my end
(i.e. I do get the extra "0 0 0" after the coordinates of
fixed atoms in espresso.pwi, also with ASE v3.19.0).
Could you provide a minimal working example?

Best,
Maxime


Op wo 19 feb. 2020 om 06:00 schreef <ase-users-request at listserv.fysik.dtu.dk
>:

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>    1. Constraints using Espresso (Christoph Wolf)
>    2. Re: extxyz properties (Jonatan ?str?m)
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> 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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