Solvation model SCCS convergence issues

Natalie Austin natalie... at gmail.com
Tue Jul 25 18:17:42 CEST 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



-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170725/2e4dedcf/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: au.inp.docx
Type: application/vnd.openxmlformats-officedocument.wordprocessingml.document
Size: 13100 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170725/2e4dedcf/attachment.docx>


More information about the CP2K-user mailing list