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AndresOrtegaGuerrero avatar AndresOrtegaGuerrero commented on August 15, 2024

In #577 , I use pymatgen to get the valence per Kind, as a first approximation depending on the element i displayed the outer valence so the user can set the U value. However if we want to give more flexibility to the manifold is possible. Regarding the valence , this info can it be obtained in aiida-pseudo, like the z_valence (wondering no clue) ?

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AndresOrtegaGuerrero avatar AndresOrtegaGuerrero commented on August 15, 2024

@superstar54 i guess we should "grep" the "Wavefunctions" from the pseudo file.

5 8 Number of Wavefunctions, Number of Projectors
Wavefunctions nl l occ
5S 0 2.00 Wavefunction
5P 1 6.00 Wavefunction
5D 2 3.90 Wavefunction
6S 0 2.00 Wavefunction
6P 1 0.00 Wavefunction

i notice this issue in aiida-pseudo aiidateam/aiida-pseudo#38 i left a comment there as well

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