[ase-users] Espresso: create nonequivalent atoms

[Christoph Wolf]

Dear all,

I am trying to perform noncollinear calculations using ase-espresso; since
this is currently not implemented I would just manually generate the
necessary input but I need different atoms of the same species (Nickel) to
have different labels in the PWSCF input, e.g. Ni1, Ni2, Ni3 so that I can
assign magnetic moments to each.

Is there a simple way to achieve this?

Best,
Chris

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