[QE-users] How to Get the Occupation Number from QE?

[谭 聪]

Dear all,

I am still a begeinner who has used QE for few years. I have read the paper about oxidation state constrained DFT (i.e. oscdft) from this link Oxidation-State Constrained Density Functional Theory for the Study of Electron-Transfer Reactions | Journal of Chemical Theory and Computation<https://pubs.acs.org/doi/10.1021/acs.jctc.9b00281>.

The description and results are quite comfusing to me:
"First, we performed DFT calculations on the Fe2+(H2O)6 cluster and the Fe3+(H2O)6 cluster as shown in Figure S1. The occupation numbers are shown in Table S1. The target values are therefore 0.94 for the Fe2+ ion and 0.26 for the Fe3+ ion applied to the spin down 5th occupation number."

So,

  1.
How to set Fe2+ and Fe3+ to run pw.x?
  2.
How to get the occupation numbers and target values from the results?

Can you provide more detail and workflow of running oscdft?

Mnay thanks!

Zicong TAN
School of Environmental Science & Engineering
Guangzhou University

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