[CP2K-user] [CP2K:14593] optimization of a water molecule fails

Krack Matthias (PSI) matthi... at psi.ch
Wed Jan 20 07:56:18 UTC 2021

Dear Geng

Your water input works fine for me. You should check if your CP2K binary is working properly by running some of the test inputs.



Von: cp... at googlegroups.com <cp... at googlegroups.com> Im Auftrag von Sun Geng
Gesendet: Mittwoch, 20. Januar 2021 01:43
An: cp2k <cp... at googlegroups.com>
Betreff: [CP2K:14593] optimization of a water molecule fails

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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