Hello QE experts. I am trying to initialize a triplet ground state in which 2 unpaired electrons (either both alpha or both beta) exist. Can someone please take a look a my input to see if everything looks OK? Attached is my input file. Please note, that an extra electron has been added to the cell, giving a -1 overall charge.
Apparently, such a triplet state is supposed to be energetically lower than the singlet ground state, but I find the singlet ground state to be lower in energy. Thank you, Best, Brendan A. Smith State University of New York at Buffalo
x0.relax.in
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