Issue related to SCF convergence

[Kaustubh Pathak]

After adding methane to the Mo2C + KCl system the SCF is not converging for many in-between steps in the MD run. Even I changed the mixing parameter (alpha) but it didn't work. Please let me know what changes I should make in the SCF block. I have attached the input file and output file. Please let me know which algorithm and mixing method will give me better results.

 sys.inp

 sys.out

[Kaustubh Pathak]

[Aditya Shukla]

The step size should be 0.5, as you are using H (in CH4). Additionally, you have set a very tough eps_default value; check by increasing it to -10 or -9 and use eps_scf explicitly. Use eps_scf explicitly and put its value 1.0E-05. I am also learning CP2K, but if you'd like, you can try it out...

[Johann Pototschnig]

A smaller value of alpha should be better (e.g. 0.1)

How certain are you that you threshold are converged:

      CUTOFF  400
      REL_CUTOFF  55