Insufficient Basis Sets for Calculations (transition 3D metal, e.g. Fe)

[kylincaster]

Dear Developers,
I have encountered an issue with PAOFLOW calculations. It seems that for certain transition metals, the provided basis sets are insufficient.

For instance, in example03, the demonstration requires Fe atoms to include basis functions up to 5P orbitals, which is missing in the current basis folder. Omitting or removing these 5P orbitals leads to difficulties in achieving smooth convergence.

To address this limitation, I suggest expanding the basis set library, especially for 3d transition metals and other heavy elements.

Thank you for your attention!

Kylin