SOF-6892: include new hubbard parameters property #277
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,20 @@ | ||
| { | ||
| "name": "hubbard_parameters", | ||
| "units": "eV", | ||
| "category": "hubbard_u", | ||
|
There was a problem hiding this comment. Can we return to reusable # Reusable: atomic_properties_per_orbital
{
"name": "ANY",
"values":
[
{
"id": 1,
"atomicOrbital": {
// reusing the content of "atomicOrbital" here, maybe not all of it
"orbitalName": "3S",
"orbitalIndex": 1,
"principalNumber": 3,
"angularMomentum": 0,
"occupation": 2
},
"value": 6.3
},
{
"id": 1,
"orbitalName": "3S",
"value": 3.3
},
{
"id": 2,
"orbitalName": "3P",
"value": 6.3
}
]
}Then There was a problem hiding this comment. We need to decide. Few things to note:
|
||
| "headers": ["Site no.", "Atomic species", "Orbital/manifold", "U (eV)"], | ||
| "values": [ | ||
| { | ||
| "siteNumber": 1, | ||
| "atomicSpecies": "Co1", | ||
| "orbitalName": "3d", | ||
| "value": 6.7553 | ||
| }, | ||
| { | ||
| "siteNumber": 2, | ||
| "atomicSpecies": "Co2", | ||
| "orbitalName": "3d", | ||
| "value": 6.7553 | ||
| } | ||
| ] | ||
| } | ||
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,46 @@ | ||
| { | ||
| "$id": "properties-directory/non-scalar/hubbard-parameters", | ||
| "$schema": "http://json-schema.org/draft-04/schema#", | ||
| "title": "Hubbard parameters", | ||
| "description": "Values of Hubbard U, V parameters in eV", | ||
| "properties": { | ||
| "name": { | ||
| "enum": ["hubbard_parameters"] | ||
| }, | ||
| "units": { | ||
| "enum": ["eV"] | ||
| }, | ||
| "headers": { | ||
| "type": "array", | ||
| "items": { | ||
| "type": "string" | ||
| } | ||
| }, | ||
| "category": { | ||
| "enum": ["hubbard_u", "hubbard_v"] | ||
| }, | ||
| "values": { | ||
| "type": "array", | ||
| "items": { | ||
| "type": "object", | ||
| "properties": { | ||
| "siteNumber": { | ||
| "type": "number" | ||
| }, | ||
| "atomicSpecies": { | ||
| "type": "string" | ||
| }, | ||
| "orbitalName": { | ||
| "type": "string", | ||
| "pattern": "^[1-7][sSpPdDfF]$" | ||
| }, | ||
| "value": { | ||
| "type": "number", | ||
| "description": "Hubbard U values in eV" | ||
| } | ||
| } | ||
| } | ||
| } | ||
| }, | ||
| "required": ["name"] | ||
| } |
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Should we extract hubbard_u and hubbard_v separately as two different properties? Do we ever need to store both together?
And what about J?
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hubbard_u, hubbard_v and hubbard_v_nn (add description full name - nearest neighbors)
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For reference, currently hp.x does not support calculating Hubbard parameters based on DFT+U+J.