[CP2K-user] Convergence of OT with transition metals

Nicholas Winner nwi... at berkeley.edu
Wed Mar 18 23:31:19 UTC 2020


Hello all, 

I have been working on some calculations for transition metal oxides and 
have found the convergence to be very poor. Apparently this is a well known 
issue, but most recommendations for how to deal with this are for 
diagonalization based methods, and I would like to take advantage of OT if 
possible.

Are there agreed upon settings to help converge systems with TMs? I can 
simply try every preconditioner, vary the band gap guess, try different 
minimizers, etc... but this brute force approach may take a long time.

Best,
Nick Winner
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