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

[Sun Geng]

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


在2021年1月19日星期二 UTC-8 下午11:56:22<Matthias Krack> 写道：

> 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
>
>  
>
> *Von:* c... at googlegroups.com <c... at googlegroups.com> *Im Auftrag von *Sun 
> Geng
> *Gesendet:* Mittwoch, 20. Januar 2021 01:43
> *An:* cp2k <c... 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,
> Geng
>
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