optimization of a water molecule fails

Sun Geng

unread,

Jan 19, 2021, 7:42:57 PM1/19/21

to cp2k

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,
Geng

CP2K_water.zip

Krack Matthias (PSI)

unread,

Jan 20, 2021, 2:56:22 AM1/20/21

to cp2k

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.

HTH

Matthias

--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/171ac01b-d109-4ffb-8ae5-66c686d66c19n%40googlegroups.com.

Sun Geng

unread,

Jan 20, 2021, 11:25:11 AM1/20/21

to cp2k

Dear Matthias,

Thank you very much,

I tested the inputs on another computer, and It indeed converges well.

It is surprising that different executables could lead to different results, besides the CPU efficiency.

Best,
Geng

Reply all

Reply to author

Forward