I am trying to simulate the Core level shift (CLS) to get the XPS spectra of my sample using Quantum Espresso code.

We use core hole PP to get CLS which is equivalent to doing XPS in dark conditions.

Here,

I want to do it for ambient light conditions also.

So I have to remove one valance election along with the core electron.

But when I am doing that Quantum espresso code is showing this error

" Error in routine ld1_setup (2):

mismatched all-electron/pseudo occupations

So could you please suggest me how to proceed.

Here I have attached my input file. ( I am doing the calculation for Carbon atom)

Thank you for your time.

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