diff --git a/example/properties_directory/non-scalar/hubbard_parameters.json b/example/properties_directory/non-scalar/hubbard_parameters.json new file mode 100644 index 000000000..da85da113 --- /dev/null +++ b/example/properties_directory/non-scalar/hubbard_parameters.json @@ -0,0 +1,16 @@ +{ + "name": "hubbard_u", + "units": "eV", + "values": [ + { + "atomicSpecies": "Co1", + "orbitalName": "3d", + "value": 6.7553 + }, + { + "atomicSpecies": "Co2", + "orbitalName": "3d", + "value": 6.7553 + } + ] +} diff --git a/manifest/properties.yaml b/manifest/properties.yaml index 15133f989..b01d81f51 100644 --- a/manifest/properties.yaml +++ b/manifest/properties.yaml @@ -1,7 +1,7 @@ convergence_ionic: defaults: units: eV - schemaId: properties-directory/workflow/convergence/ionic + schemaId: properties-directory/workflow/convergence/ionic isMonitor: true convergence_electronic: @@ -257,3 +257,9 @@ inchi_key: material: schemaId: material + +hubbard_parameters: + defaults: + units: eV + schemaId: properties-directory/non-scaler/hubbard-parameters + isResult: true diff --git a/schema/properties_directory/non-scalar/hubbard_parameters.json b/schema/properties_directory/non-scalar/hubbard_parameters.json new file mode 100644 index 000000000..e226e6195 --- /dev/null +++ b/schema/properties_directory/non-scalar/hubbard_parameters.json @@ -0,0 +1,31 @@ +{ + "$id": "properties-directory/non-scalar/hubbard-parameters", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "Hubbard parameters", + "description": "Values of Hubbard U, V parameters in eV", + "properties": { + "name": { + "enum": ["hubbard_u", "hubbard_v"] + }, + "units": { + "enum": ["eV"] + }, + "values": { + "type": "array", + "items": { + "atomicSpecies": { + "type": "string" + }, + "orbitalName": { + "type": "string", + "pattern": "^[1-7][sSpPdDfF]$" + }, + "value": { + "type": "number", + "description": "Hubbard U values in eV" + } + } + } + }, + "required": ["name"] +}