[CP2K-user] [CP2K:16864] Re: Is CP2K a good choice for AIMD simualtion for iron oxide reduction by hydorogen using CP2K

Kejiang Li lyam_likej at 126.com
Sun Apr 17 08:24:07 UTC 2022

Dear marcella,

Thanks a lot for your kind response.

I will learn these examples before doing tests.

Best regards,

On Sunday, April 17, 2022 at 1:36:38 AM UTC+8 Marcella Iannuzzi wrote:

> 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 
> https://www.cp2k.org/howto
> https://www.cp2k.org/exercises
> Regards
> marcella
> 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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