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Noncollinear magnetism: initialize spins #32

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chrisewolf opened this issue Dec 2, 2019 · 0 comments
Open

Noncollinear magnetism: initialize spins #32

chrisewolf opened this issue Dec 2, 2019 · 0 comments

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@chrisewolf
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Dear all,

I am trying to use ase espresso to calculate total energies for different spin orientation of a molecule; however I don't seem to be able to initialize the spins (in QE the keywords are angle1(atom) and angle2(atom)); setting atoms.magmom as vector does not work either.

Is there any way to make this work within ase and QE?

Thanks in advance for your help!

Best,
Chris

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