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Hello!
Is it possible to calculate the energy of a charged diatomic molecule inside an orthorhombic unit cell? I need to optimize the geometry of a negatively charged diatomic molecule and then calculate its energy as a function of bond length. Will the following input qualify as an INCAR file or do I need to add some more keywords?

SYSTEM = ABC
ENCUT = 400 ! energy cutoff
ISMEAR = 1 ; SIGMA = 0.2
NELECT = 12 ! neutral + 1
IDIPOL = 3 ! does IDIPOL have to be set to 4
spin:
ISPIN = 2
dynamic:
IBRION = 2
NSW = 10
POTIM = 0.1

Thank you very much for your help!

Sharani.

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