Hints for a better convergence with transition metals

Henrique Junior henri... at gmail.com
Mon May 14 12:09:19 UTC 2018


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 

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180514/fae0df25/attachment.htm>

More information about the CP2K-user mailing list