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

[Brendan Smith]

Hello again QE experts,

Thank you for your replies, Giuseppe and Nicola.

I am afraid that there is some misunderstanding. My structure is not a
gaseous CN- atom. It is supposed to be a NV- center in bulk diamond. My
structure is a crystalline solid. In lieu of this, is it possible for you
all to still comment on my input file? How does it look? Are there anything
that strike you all as being grossly incorrect?

Also, the ground state for this crystalline solid structure is supposed to
be triplet. What I observe is that the singlet is lower in energy. I
unfortunately was not able to tell from the previous reply which I should
see. I observe that the singlet is the ground state (lower energy) but what
I gather from the reply, is that such an observation is the result of a
poor choice of XC functional in this instance?

I have re-attached my input file, in case I messed up the replying
procedure for the forum. In this case, I apologize.

Thank you again for your time,
Brendan A. Smith
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