[QE-users] SCF calculation with bp functional does not converge

[Simon Vandewynckel]

Hello,


I have been running convergence tests to find a good ecutwfc value using different functionals for Roesky's sulfoxide, but I run into a problem using the bp functional. While varying the ecutwfc value from 30 to 130, very few calculations converge in 1000 steps. Moreover it seems arbitrary for which values of ecutwfc the total energy converges.
I have tried varying the mixing_beta down to 0.05, and choosing different mixing_modes and diagonalizations, with no noticeable result.

Does anyone have an idea what the cause of this is, and how to solve it?


Thanks in advance,

Simon Vandewynckel
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