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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
The text was updated successfully, but these errors were encountered:
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
The text was updated successfully, but these errors were encountered: