Comments (2)
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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@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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Related Issues (20)
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