Simply numbering equivalent atoms with the same number does not work.
You have to group at least one or two atoms together (with a certain
multiplicity, typically you would do this for the magnetic ions). Maybe
it is easier for you if you rename the spin-up atoms as Fe and the
spin-dn atoms
Dear Wien 2k users,
I am working on full Heusler alloys. To compare optimized energy in
nonmagnetic, ferromagnetic and antiferromagnetic states, I constructed
supercell of 2x2x2. As there is no doping or vacuum creation, I just named
the position of atoms as atom1, atom2 etc(explained in user
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