[CP2K-user] [CP2K:21197] Problems with SCF convergence and question regarding SCF/MIXING

['Martin Otto' via cp2k]

Dear CP2K developers,

i want to investigate the interaction between an oxygen atom and a Au-111 
surface. I encountered problems that my SCF calculations didn't converge 
and i'm quite certain that my problem is charge sloshing. Some calculations 
did eventually converge and i noticed that the partial charge of the oxygen 
was larger than expected. Thus, i want to include dipole correction in my 
SCF calculations but i can't converge these SCF calculations at all. Any 
recommendations are highly appreciated.

Additionally, i have two questions about the input:
1) In FORCE_EVAL/DFT/SCF/MIXING: If i use the Broyden mixing method and i 
give the input a value for BETA (example input as below), is Kerker 
dampening/ preconditioning automatically activated? Or do i need to use the 
Kerker mixing mode?
Example Input:
&MIXING
      METHOD BROYDEN_MIXING
      ALPHA 0.01
      BETA 1.5
      NBUFFER 10
&END MIXING

2) Apparently, i can optimize the BETA value by checking the mean of " eigenvalues 
of (default mixing * dielectric matrix)". Any possibility i can print this 
information?


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