[CP2K-user] Geometry Optimization not converging.

shixun sun suns... at gmail.com
Mon Apr 13 13:35:03 UTC 2020

can you attach your input file,or maybe you could try OPTIMIZER, choose the 
befitting basis 

在 2020年1月23日星期四 UTC+8下午1:51:52,Hepsibahpriyadarshini C写道:
> Hi,
> I am trying to optimise the geometry of  Ag2O using diagonalisation 
> method. I have tried all possible ways by changing scf, force and mixing 
> values. I require K points for my calculation that's why I am going with 
> diagonalisation method. Can somebody please clarify
> Yours Sincerely,
> Hepsibah.C
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200413/7d332097/attachment.htm>

More information about the CP2K-user mailing list