[CP2K-user] [CP2K:16861] Is CP2K a good choice for AIMD simualtion for iron oxide reduction by hydorogen using CP2K

Kejiang Li lyam_likej at 126.com
Fri Apr 15 11:45:11 UTC 2022

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,


Dr. Kejiang Li

School of Metallurgical and Ecological Engineering, University of Science 
and Technology Beijing Xueyuan Rd., Haidian District, Beijing 100083, P. R. 


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