[QE-users] "Re2: Convergence Issues?"

[Lucas Nicolás Lodeiro Moraga]

Hi,
It appears a metallic oscillation, where a couple or more states change
their relative energy, and change their energetical order, then the
occupation changes abruptly (non continuous). If this is the problem, it is
better to increase the degauss value and/or change the smearing method.
Typically I use methfessel-paxton with 0.015 Ry for degauss, which mimics
the VASP default values. When you get a converged system, you can try to
decrease (slowly) the degauss.

Regards - Lucas Lodeiro
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