[CP2K-user] Metallic system SCF convergence

[Fabian Ducry]

Hi,

You should switch to broyden mixing and lower the mixing fraction.
I added 
      &MIXING
        METHOD BROYDEN_MIXING
        ALPHA 0.18
      &END MIXING
to the DFT%SCF section and the SCF converged nicely. You might want to play 
around a bit with ALPHA to find an optimal value for your system.

Best,
Fabian

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200422/218f4d2a/attachment.htm>