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365 | {
"schemaId": "methods-directory-pseudopotential",
"allOf": [
{
"schemaId": "method",
"required": [
"type",
"subtype"
],
"properties": {
"subtype": {
"type": "string",
"description": "general subtype of this method, eg. `ultra-soft`"
},
"type": {
"type": "string",
"description": "general type of this method, eg. `pseudopotential`"
},
"precision": {
"type": "object",
"description": "Object showing the actual possible precision based on theory and implementation"
},
"data": {
"type": "object",
"description": "additional data specific to method, eg. array of pseudopotentials"
}
},
"title": "method schema (base)"
}
],
"properties": {
"subtype": {
"enum": [
"us",
"nc",
"paw"
]
},
"type": {
"enum": [
"pseudopotential"
]
},
"precision": {
"schemaId": "methods-directory-pseudopotential-precision",
"required": [
"ecutwfc",
"ecutrho",
"kgrid"
],
"properties": {
"kgrid": {
"properties": {
"ibz": {
"type": "integer",
"description": "number of k-points inside irreducible wedge of the Brillouin zone"
}
},
"description": "information about kpoints grid",
"allOf": [
{
"schemaId": "core-abstract-3d-grid",
"required": [
"dimensions",
"shifts"
],
"properties": {
"shifts": {
"title": "array of 3 number elements schema",
"minItems": 3,
"items": {
"type": "number"
},
"schemaId": "core-primitive-array-of-3-numbers",
"maxItems": 3,
"type": "array"
},
"dimensions": {
"title": "array of 3 number elements schema",
"minItems": 3,
"items": {
"type": "number"
},
"schemaId": "core-primitive-array-of-3-numbers",
"maxItems": 3,
"type": "array"
}
},
"title": "3 dimensional grid schema"
}
]
},
"ecutwfc": {
"type": "number",
"description": "wavefunction cutoff energy in eV"
},
"ecutrho": {
"type": "number",
"description": "charge density cutoff energy in eV"
}
},
"title": "precision schema for pseudopotential dft"
},
"data": {
"properties": {
"dateSet": {
"schemaId": "methods-directory-pseudopotential-dataset",
"required": [
"apps",
"elements",
"exchangeCorrelation",
"format",
"name",
"type",
"files"
],
"properties": {
"files": {
"items": {
"schemaId": "methods-directory-pseudopotential-file",
"required": [
"element",
"type",
"exchangeCorrelation",
"source",
"path",
"apps"
],
"properties": {
"valenceElectrons": {
"type": "integer"
},
"title": {
"type": "string"
},
"generationDate": {
"type": "string"
},
"storage": {
"type": "object",
"properties": {
"url": {
"type": "string",
"description": "pseudopotential file path on a cloud storage"
},
"container": {
"type": "string",
"description": "container name where pseudo file is uploaded"
},
"provider": {
"enum": [
"ec2",
"softlayer",
"azure",
"rackspace"
],
"type": "string",
"description": "cloud storage provider where pseudo file is stored"
}
}
},
"textHeading": {
"type": "string",
"description": "text of pseudopotential file header"
},
"electronicConfiguration": {
"type": "string"
},
"apps": {
"type": "array",
"description": "simulation engines that can use this pseudopotential"
},
"element": {
"type": "string",
"description": "chemical element"
},
"source": {
"type": "string",
"description": "explains where this came from"
},
"radii": {
"schemaId": "methods-directory-pseudopotential-file-radii",
"type": "object",
"description": "cutoff and atomic radii of the elemental pseudopotential",
"properties": {
"units": {
"enum": [
"angstrom",
"bohr",
"nm"
]
},
"cutoff": {
"type": "number"
},
"wignerSeitz": {
"type": "number"
},
"partialCore": {
"type": "number"
}
},
"title": "radii schema"
},
"version": {
"type": "string",
"description": "explains the version of where this came from"
},
"mass": {
"type": "number",
"description": "atomic mass in amu"
},
"screening": {
"enum": [
"linear",
"non_linear",
"none"
],
"type": "string"
},
"energyCutoff": {
"schemaId": "methods-directory-pseudopotential-file-energy-cutoff",
"type": "object",
"properties": {
"energyCutoff": {
"type": "object",
"description": "highest energy of plane waves included in calculation",
"properties": {
"units": {
"enum": [
"eV",
"rydberg",
"hartree"
]
},
"max": {
"type": "number"
},
"min": {
"type": "number"
}
}
}
},
"title": "energy cutoff schema"
},
"coreStates": {
"enum": [
"all",
"none",
"partial"
],
"type": "string"
},
"path": {
"type": "string",
"description": "location of the pseudopotential file on filesystem"
},
"type": {
"enum": [
"paw",
"us",
"nc"
],
"type": "string",
"description": "type of pseudization"
},
"properties": {
"type": "array",
"description": "array of characteristic properties"
},
"exchangeCorrelation": {
"schemaId": "methods-directory-pseudopotential-file-exchange-correlation",
"type": "object",
"description": "details on the type of formalism used",
"properties": {
"approximation": {
"enum": [
"lda",
"gga"
]
},
"functional": {
"type": "string"
}
},
"title": "exchange correlation schema"
}
},
"title": "pseudopotential file schema"
},
"type": "array",
"description": "pseudopotentials used inside this set"
},
"elements": {
"items": {
"type": "string"
},
"type": "array",
"description": "chemical elements for which files are present in the set"
},
"name": {
"type": "string"
},
"format": {
"enum": [
"upf",
"vasp"
],
"type": "string",
"description": "type of pseudopotantial format"
},
"apps": {
"type": "array",
"description": "simulation engines that can use this pseudopotential set items"
},
"source": {
"enum": [
"quantum espresso database",
"gbrv",
"vasp database",
"other"
],
"type": "string",
"description": "explains the source of where this came from"
},
"version": {
"type": "string",
"description": "explains the version of where this came from"
},
"type": {
"enum": [
"paw",
"us",
"nc"
],
"type": "string",
"description": "type of pseudization"
},
"exchangeCorrelation": {
"schemaId": "methods-directory-pseudopotential-file-exchange-correlation",
"type": "object",
"description": "details on the type of formalism used",
"properties": {
"approximation": {
"enum": [
"lda",
"gga"
]
},
"functional": {
"type": "string"
}
},
"title": "exchange correlation schema"
}
},
"title": "pseudopotential dataset schema"
}
}
}
},
"$schema": "http://json-schema.org/draft-04/schema#",
"title": "pseudopotential method schema"
}
|