Solvation model SCCS convergence issues

Natalie Austin natalie... at gmail.com
Tue Jul 25 16:17:42 UTC 2017


Hello, 

I am having issues converging SCCS iterations and my SCF cycles are taking 
long to converge as well, when applying the SCCS solvation model in CP2K.
I incorporated the suggesting given in this previous posting: 
https://groups.google.com/forum/#!searchin/cp2k/sccs%7Csort:relevance/cp2k/8VHkm_Qi5Fo/3Je5sy8YFzsJ
but my calculations are still not converging. 

Any help with this would be appreciated. My input file is attached as 
au.inp.

Thanks,

Natalie



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