[CP2K:10370] Hints for a better convergence with transition metals

[Henrique C. S. Junior]

Thank you so much Anton.

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Henrique C. S. Junior

________________________________
From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Антон Л. <tenebrosu... at gmail.com>
Sent: Tuesday, June 5, 2018 06:24
To: cp... at googlegroups.com
Subject: Re: [CP2K:10370] Hints for a better convergence with transition metals

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 system).

Yours,
Anton Lytvynenko.

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