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In the self-consistency cycle, the energy oscillates. How can I reach self-consistency ?

April 26, 2017CYCLE energy oscillates REACH

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In the self-consistency cycle, the energy oscillates. How can I reach self-consistency ?

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This happens when the energy levels near the Fermi energy are degenerate and half-filled. The cure is to increase the electronic temperature in TMPTRE from the default value of 0.0001 Hartree. Doing so will smear the occupancies over all the levels and will help in reaching a self-consistent solution.