[QE-users] Is it acceptable to neglect spin, magnetism and U for CPMD simulation of iron oxides (Fe2O3, Fe3O4 and FeO)

[likejiang at ustb.edu.cn]

Dear QE-Users,

I am planning to do some CPMD simulation about iron oxides (Fe2O3, Fe3O4 and
FeO) and their reactions with hydrogen at high temperature using cp.x of QE
7.0. 

As it is well known that spin and magnetism are the most fundamental
characteristics for iron and its oxides, we should consider them (spin and
magnetism) and add U in many cases for 'scf' or 'relax'/'vc-relax'
calculations with pw.x.  But it seems that considering spin, magnetism and U
will make things more complicated and significantly increase the computation
time, I am wondering whether it is acceptable to neglect spin, magnetism and
U for CPMD simulation of iron oxides (Fe2O3, Fe3O4 and FeO) and their
reactions with Hydrogen gas. My goal is only to try to simulation the
reduction process in atomistic scale, and the CPMD trajectory results are
sufficient to capture the reduction mechanism while the accuracy of band
gap, magnetism is not the focus of my study.

Any comments or suggestions will be much appreciated.

Thanks,
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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