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?
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