[QE-users] How to choose the pseudopotentials for CPMD simulation of the reduction of iron oxides (Fe2O3, Fe3O4 and FeO) by H2

[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.  My goal is only to try to simulate the reduction process in atomistic
scale, and the CPMD trajectory results should sufficiently enough to capture
the reduction mechanism while the accuracy of band gap, magnetism is not the
focus of my study.

I know that only ultrasoft potential is acceptable by cp.x. But there are
also various kind of ultrasoft pseudopotentials for Fe, O and H, take that
for Fe as an example, more than 10 kinds of ultrasoft pseudopotentials are
available in the pseudopotential library
(http://pseudopotentials.quantum-espresso.org/legacy_tables/original-qe-pp-l
ibrary/fe):
  -Fe.pbe-spn-rrkjus_psl.0.2.1.UPF
 -Fe.pbe-spn-rrkjus_psl.1.0.0.UPF
 -Fe.pbe-sp-van_mit.UPF
- Fe.blyp-sp-van.UPF
.

I am wondering how the choose the best pseudopotentials for the Fe-O-H
reaction system. What is the standard to evaluate the performance of a
specific pseudopotentials. It seems to be impossible to test all the
available potentials one by one.

Any comment or suggestion 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/

 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20220407/311112c0/attachment.html>