[QE-users] Initializing triplet state from OCCUPATIONS = input

[Brendan Smith]

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
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