Hi,
I think everything is ok. It can happen that the resulting magnetic
moments point into a different direction as the principle axis defined
for spin-orbit interaction.
The rotij matrices are printed in case.output2up/dn and yes, your "c)"
makes sense.
PS: You can always break further
Dear Wien2k users and developers,
I would be grateful for your opinion about a somewhat peculiar behavior
I am getting.
I calculate the electronic structure of the beta phase of uranium
hydride (UH3). It has a cubic primitive cell with 8 formula units in
it. There are two nonequivalent U
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