Contraint electron in one of the degenerate orbitals

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Contraint electron in one of the degenerate orbitals

Postby baranas » Fri May 25, 2018 11:57 am

Hello, everyone

I am performing DFT Delta SCF excited state calculations for crystal defect system. In the ground state I see two non-occupied degenerate orbitals. I would like to perform calculations exciting one electron to one of those degenerate states. However I am stuck in an infinite SCF loop, because electron keeps hopping from one degenerate orbital to another. I have managed to relax such system, by breaking the initial symmetry. However I want to get forces and relaxation energy when geometry is kept in the ground state. Distributing electron evenly to two of those orbitals gives me additional interaction between fractional orbitals and suppress asymmetric forces. Is there any way to make electron constrained in one of those orbitals?
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