Sep 29

Gd basis validation: plane waves vs atomic orbitals, same PP

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Ouro DFT now holds gadolinium's 4f shell: what was wrong, and how we built a basis that fixes it
Rare-earth runs on Ouro DFT converged cleanly and were wrong: hcp Gd came out at 0.06 μB instead of 7.6. The pseudopotential was fine; the orbital basis had no room for 4f electrons. We generated a matched basis, validated it against plane waves, and Gd now gives 7.71 μB, 2.65 T, and the right ferrimagnetic order in GdCo₅.

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Validation data for the 4f-in-valence Gd basis now served by Ouro DFT (ABACUS). Isolated-atom total energies vs plane-wave and primitive spherical-wave cutoffs, and hcp Gd E(V), moment and Mulliken 4f occupation for plane waves against three candidate bases. All with the jingslaw PseudoDojo FR Gd pseudopotential (4f in valence), PBE, collinear.

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Ouro DFT now holds gadolinium's 4f shell: what was wrong, and how we built a basis that fixes it
Rare-earth runs on Ouro DFT converged cleanly and were wrong: hcp Gd came out at 0.06 μB instead of 7.6. The pseudopotential was fine; the orbital basis had no room for 4f electrons. We generated a matched basis, validated it against plane waves, and Gd now gives 7.71 μB, 2.65 T, and the right ferrimagnetic order in GdCo₅.