[CP2K:10318] Hints for a better convergence with transition metals

Антон Л. tenebrosu... at gmail.com
Tue Jun 5 09:24:13 UTC 2018

Dear Dr Junior,

If you are looking for an ultimate guide to convergence of pathological SCF
cases, please consider the manual of ORCA software. Though they use a bit
other SCF solvers (DIAGONALIZATION-based in the CP2K glossary), the general
principles are thoroughly described and explained and especially for
transition metal complexes.

Briefly, if you prefer OT solver, you should benefit from precondition
selection (btw, FULL_SINGLE_INVERSE was the most reasonable in my hands)
and from improved LINESEARCH variants.

If your use diagonalization routines (you can try both OT and
DIAGONALIZATION and choose the best), you should use MIXING and decrease
the ALPHA value (0.2--0.05 would do). As a second step, try LEVEL_SHIFT
(0.1--2 a.u.). After that, I would try MIXING%METHOD KERKER_MIXING with
BETA ca. 1.5 and probably smearing. If that doesn't help, check the sanity
of the initial geometry of your system (and please show the example of the

Anton Lytvynenko.

2018-05-14 15:09 GMT+03:00 Henrique Junior <henri... at gmail.com>:

> Hello, dear colleagues, I’m getting started with CP2K because I’m facing
> my first tasks dealing with solid state chemistry. Mostly, my work involves
> coordination compounds with transition metals and lanthanides (usually
> paramagnetic).
> Could you, please share your general hints to achieve a better convergence
> when performing GEO_OPT and CELL_OPT and vibrational spectra? Do we have
> any recommended literature available?
> Thank you very much
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