[CP2K-user] My CP2K problem didn't converge with vibration

qjh103... at gmail.com qjh103... at gmail.com
Mon May 6 14:00:47 UTC 2019



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Hello everyone!
I encount a problem about convergence, and my input file has been uploaded. 
It's a single point (energy) calculation about a helium atom and a 2D MoS2 
material.

Well, it's not wise to run thousands SCF loops, but I wanted to see if it 
would converge finally. Obvisouly, it didn't converge. 
Was I choosing a wrong  algorithm?

Thanks for your help!


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