[CP2K-user] optimization of a water molecule fails

Sun Geng gengs... at gmail.com
Wed Jan 20 00:42:57 UTC 2021

Dear CP2K users,
I am using CP2K with OT method to optimize a H2O molecule in vacuum.
I attached an example that the OT fails to converge the wavefunction.
This is one of the examples that I've encountered. OT method is able to 
converge the wavefunctions for a few steps, but frequently gets stuck and 
eventually fails at the end.
Is there any suggestion for improving the input?
Thank you very much in advance.
Best Wishes,
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