[CP2K-user] [CP2K:16863] Re: Is CP2K a good choice for AIMD simualtion for iron oxide reduction by hydorogen using CP2K

Marcella Iannuzzi marci.akira at gmail.com
Sat Apr 16 17:36:38 UTC 2022

Dear Kejiang Li

It is possible to run AIMD with CP2K together with DFT+U. 
You can find examples on how to prepare input files for different types of 
simulations at 


On Friday, April 15, 2022 at 1:45:11 PM UTC+2 lyam_... at 126.com wrote:

> Dear CP2K users,
> I am currently doing atomistic simulation to study the reduction process 
> of iron oxides (Fe2O3, Fe3O4 and FeO) by hydrogen, which is the key 
> reaction in hydrogen metallurgy and catalysis process using iron/iron 
> oxides.
> I have done some ReaxFF simulations using LAMMPS and the results looks 
> good, but I need to do AIMD simulations to validate the results and improve 
> the ReaxFF potential parameters.
> I have tried a lot to do BOMD and CPMD to simulate the reduction reaction 
> using Quantum Espresso 7.0. For BOMD, the computation speed is two slow, 
> for CPMD there seems to be some bugs to consider magnetism and U for iron 
> oxides in cp.x. I learned that CP2K can do AIMD very efficiently, but I 
> have never used CP2K before.
> Therefore, I have two questions to consult before I started to devote a 
> lot of effort/time to learn CP2K:
>     1. Is it possible or a good choice to use CP2K to conduct AIMD for the 
> hydrogen reduction of iron oxides. I think either BOMD or CPMD should be OK 
> for my study.
>     2. Can spin, magnetism and U be easily handled with CP2K? It seems to 
> be a common practice to consider spin, magnetism and U in any DFT-level 
> studies about iron oxides.
>     3. If it is a good choice to use CP2K for my study, could anyone 
> please provide me some sample input scripts to do AIMD simulation for 
> chemical reactions using CP2K.
> Any suggestions or comments will be much appreciated.
> Thanks a lot. 
> All the best,
> Kejiang
> Dr. Kejiang Li
> School of Metallurgical and Ecological Engineering, University of Science 
> and Technology Beijing Xueyuan Rd., Haidian District, Beijing 100083, P. R. 
> China
> https://kejiangli.com/

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