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Why is the degeneracy slightly lifted of states I know are degenerate in the spin-polarised case?

April 26, 2017Case degeneracy degenerate lifted slightly

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Why is the degeneracy slightly lifted of states I know are degenerate in the spin-polarised case?

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Assuming the states in question are supposed to be degenerate, the lifting is due to the exchange-correlation effective field being coverted from spherical harmonics to spherical coordinates. This always entails some small breaking of symmetry. The effect can be made negligible by increasing lmaxvr.