Problem with Co 2p XPS simulation

Hello everyone,

I am trying to simulate Co³⁺ (3d⁶) 2p XPS spectra for LaCoO₃ using Quanty (v0.81 beta, running under Ubuntu/WSL).

My goal is to compare experimental Co 2p spectra at different temperatures with CTM-style multiplet calculations (LS, IS, HS states).

I tried constructing my Hamiltonian with:

Udd = NewOperator("U", NF, NB, {2,2}, {F0dd, F2dd, F4dd})
Upd = NewOperator("U", NF, NB, {1,2}, {F0pd, G1pd, G3pd})
OpSOC_3d = NewOperator("ldots", NF, NB, {2}, {zeta_3d})
OpSOC_2p = NewOperator("ldots", NF, NB, {1}, {zeta_2p})
CF = NewOperator("CF", NF, NB, {2}, {tenDq})

But I keep getting the error: bad argument #2 to 'NewOperator' (table expected, got number) I’m confused about the correct argument structure for NewOperator(“U”, …) and NewOperator(“CF”, …) in the current Quanty build.

For “U”: should it be NewOperator(“U”, NF, NB, {l,l}, {F0,F2,F4}) ?

For “CF”: is it NewOperator(“CF”, NF, NB, {l}, {10Dq}) ?

If anyone has a working Co 2p XPS example script (with Udd, Upd, SOC, and 10Dq) that runs in Quanty v0.81, that would be extremely helpful.

Ultimately I’d like to reproduce Co 2p spectra in LaCoO₃ to identify whether intermediate spin states are present.

Thanks a lot in advance!

— Sayari Ghatak, PhD student (Materials Science)