When using Methfessel-Paxton smearing (Diag.SmearingType 1) we start by filling up to a number of electrons less than the correct number, defined by the parameter Diag.NElecLess which defaults to 10. We need to check this value and adjust it if it is larger than the number of electrons in the system.
When using Methfessel-Paxton smearing (
Diag.SmearingType 1) we start by filling up to a number of electrons less than the correct number, defined by the parameterDiag.NElecLesswhich defaults to 10. We need to check this value and adjust it if it is larger than the number of electrons in the system.