[CP2K-user] [CP2K:19153] Re: Aimd Simulation Error

'sing...@umn.edu' via cp2k cp2k at googlegroups.com
Fri Jul 28 18:09:03 UTC 2023


Sorry, your message is a bit confusing. Can you elaborate how are you using 
water coordinates/simulations?

On Thursday, June 22, 2023 at 12:21:56 AM UTC-5 Vahiya Mitanshu wrote:

> hello cp2k users,
>       I am using cp2k for aimd simulation of binary system ZrCu, but i'm 
> not getting desired result. As i am new to cp2k i'm not used to it, i have 
> stared a run of 128 ZrCu atoms 64 Zr and 64 Cu. Temp. starting from 300. As 
> the run starts first it goes for 300 and after that temp. directly got to 
> around 1800 and 5400 respectively for different steps. i'm not getting what 
> is the problem in code. Also i have taken the atomic position from 
> benchmark example of H2O. cause in new geometry i'm getting the warning of 
> atoms distance less than 0.500 angstroms. So to avoid that warining i have 
> taken geometry from H2O example and to analyse the obtained result but it 
> seems to getting wrong so please if anyone can provide guidance. i have 
> attached the input, output and ener file. 

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