[CP2K-user] [CP2K:19207] Re: Aimd Simulation Error

Vahiya Mitanshu vahiyamitanshu at gmail.com
Wed Aug 23 05:01:23 UTC 2023

i was trying to produce result using Water file coordinates which is 
available in benchmark folder although it is wrong one. but now also with 
new coordinate i'm not getting my result can you suggest me what am i doing 

On Friday, 28 July 2023 at 11:39:04 pm UTC+5:30 sing... at umn.edu wrote:

> Hi,
> 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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