Commit ·
9b239fd
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Parent(s): 506ffc1
CrI3: the hand-made 4p is the last column of Cr.dat
Browse filesCo-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
- datasets/CrI3/README.md +3 -3
datasets/CrI3/README.md
CHANGED
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@@ -10,9 +10,9 @@ orbitals are compared with.
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| `I.pbesol-n-kjpaw_psl.0.2.UPF` | pslibrary 0.2 | PAW | scalar | PBEsol | 5s 5p | `4e1d523d29dc3435abc661df11e7eb71a6247c280c21f585a6cbc7de68791019` |
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- `ext_projector/Cr.dat`: 5 orbitals, l = 0 0 1 2 1. The UPF has 4 `PP_CHI`
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(l = 0 1 0 2)
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- `ext_projector/I.dat`: 2 orbitals, l = 0 1.
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## Licenses
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| `I.pbesol-n-kjpaw_psl.0.2.UPF` | pslibrary 0.2 | PAW | scalar | PBEsol | 5s 5p | `4e1d523d29dc3435abc661df11e7eb71a6247c280c21f585a6cbc7de68791019` |
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- `ext_projector/Cr.dat`: 5 orbitals, l = 0 0 1 2 1. The UPF has 4 `PP_CHI`
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(l = 0 1 0 2). The last column (l = 1) is the extra, hand-made 4p. Its
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radial grid is not logarithmic (first point r = 1e-10, then close to linear
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in r).
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- `ext_projector/I.dat`: 2 orbitals, l = 0 1.
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## Licenses
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