[ase-users] set_initial_magnetic_moments not working in loop?

[Offermans Willem]

Dear Christoph,

I’m not familiar with magnetic_moments at all, but one can easily check the properties of objects like atom object:

https://wiki.fysik.dtu.dk/ase/ase/atom.html

I would bet that magmom is something you should have a closer look at.




Met vriendelijke groeten,
Mit freundlichen Grüßen,
With kind regards,


Willem Offermans
Researcher Electrocatalysis SCT
VITO NV | Boeretang 200 | 2400 Mol
Phone:+32(0)14335263 Mobile:+32(0)492182073

Willem.Offermans at Vito.be<mailto:Willem.Offermans at Vito.be>

[cid:982BA063-B96A-4A1B-89AB-5A01CA9FC70D at vito.local]

On 5 Jun 2020, at 08:34, Christoph Wolf via ase-users <ase-users at listserv.fysik.dtu.dk<mailto:ase-users at listserv.fysik.dtu.dk>> wrote:

Dear all,

I have a molecule as Atoms object, I was trying to loop through all atoms in that molecule to set the magnetic moment on only one of the species but ase does not seem to allow that:

molecule=ase.build.molecule('methylenecyclopropane')

molecule.set_initial_magnetic_moments([0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0])

for atom in molecule:
    if atom.symbol == 'C':
        print(atom.index)
        atom.set_initial_magnetic_moments([1.0])


Traceback (most recent call last):
  File "test_magmom.py", line 21, in <module>
    atom.set_initial_magnetic_moments([0.1])
AttributeError: 'Atom' object has no attribute 'set_initial_magnetic_moments'

Is there a way to do this?

Thanks in advance and have a great weekend everyone!

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